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 2htb_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMINKIFAL PVIEQLTPVL SRRQLDDLDL IVVDHPQVKA SFALQGAHLL DATA SEQUENCE SWKPVGEEEV LWLSNNTPFK TGVALRGGVP ICWPWFGPAA QQGLPSHGFA DATA SEQUENCE RNLPWALKAH NEDDNGVMLT FELQSSEATR KYWPHDFTLL ARFKVGKTCE DATA SEQUENCE IELEAHGEFA TTSALHSYFN VGDIANVKVS GLGDRFIDKV NDAKEGVLTD DATA SEQUENCE GIQTFPDRTD RVYLNPEACS VIHDATLNRT IDVVHHHHLN VVGWNPGPAL DATA SEQUENCE SVSMGDMPDD GYKTFVCVET VYATAPQQAT EEKPSRLAQT ICVAKR 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.554 174.600 -0.077 0.000 1.055 -1 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 -1 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 0 H N 0.435 119.460 119.070 -0.075 0.000 2.290 0 H HA 0.058 4.614 4.556 -0.000 0.000 0.298 0 H C 2.283 177.568 175.328 -0.072 0.000 1.087 0 H CA 2.493 58.502 56.048 -0.064 0.000 1.291 0 H CB -0.523 29.207 29.762 -0.052 0.000 1.369 0 H HN 0.453 nan 8.280 nan 0.000 0.492 1 M N -0.443 119.096 119.600 -0.101 0.000 2.117 1 M HA -0.037 4.443 4.480 -0.000 0.000 0.262 1 M C 2.580 178.845 176.300 -0.058 0.000 1.065 1 M CA 1.437 56.683 55.300 -0.090 0.000 1.114 1 M CB -0.931 31.612 32.600 -0.095 0.000 1.361 1 M HN 0.423 nan 8.290 nan 0.000 0.408 2 I N 0.028 120.571 120.570 -0.044 0.000 2.493 2 I HA -0.316 3.854 4.170 -0.000 0.000 0.254 2 I C 1.585 177.780 176.117 0.129 0.000 1.160 2 I CA 1.028 62.355 61.300 0.046 0.000 1.445 2 I CB -0.416 37.593 38.000 0.014 0.000 1.086 2 I HN 0.404 nan 8.210 nan 0.000 0.433 3 N N 0.922 119.642 118.700 0.032 0.000 2.106 3 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 3 N C 2.219 177.760 175.510 0.051 0.000 1.029 3 N CA 1.758 54.831 53.050 0.038 0.000 0.848 3 N CB -0.323 38.153 38.487 -0.019 0.000 1.007 3 N HN 0.263 nan 8.380 nan 0.000 0.423 4 K N 1.490 121.882 120.400 -0.013 0.000 2.059 4 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 4 K C 1.865 178.422 176.600 -0.072 0.000 1.050 4 K CA 1.778 58.029 56.287 -0.060 0.000 0.927 4 K CB -1.551 30.879 32.500 -0.117 0.000 0.714 4 K HN 0.222 nan 8.250 nan 0.000 0.447 5 I N -1.077 119.448 120.570 -0.074 0.000 2.118 5 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 5 I C 2.468 178.483 176.117 -0.171 0.000 1.070 5 I CA 1.815 63.015 61.300 -0.167 0.000 1.327 5 I CB -0.225 37.662 38.000 -0.188 0.000 1.034 5 I HN 0.333 nan 8.210 nan 0.000 0.405 6 F N 0.292 120.195 119.950 -0.079 0.000 2.456 6 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 6 F C 2.390 178.159 175.800 -0.052 0.000 1.104 6 F CA 0.802 58.770 58.000 -0.054 0.000 1.435 6 F CB -0.529 38.445 39.000 -0.043 0.000 1.078 6 F HN -0.032 nan 8.300 nan 0.000 0.546 7 A N -0.326 122.552 122.820 0.097 0.000 2.168 7 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 7 A C 0.916 178.492 177.584 -0.013 0.000 1.152 7 A CA 0.341 52.396 52.037 0.030 0.000 0.716 7 A CB -0.656 18.347 19.000 0.004 0.000 0.794 7 A HN 0.138 nan 8.150 nan 0.000 0.465 8 L N 1.301 122.494 121.223 -0.050 0.000 2.397 8 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 8 L C -1.975 174.855 176.870 -0.066 0.000 1.148 8 L CA -1.901 52.891 54.840 -0.080 0.000 0.825 8 L CB 0.619 42.597 42.059 -0.134 0.000 1.117 8 L HN 0.083 nan 8.230 nan 0.000 0.456 9 P HA 0.094 nan 4.420 nan 0.000 0.277 9 P C -0.819 176.453 177.300 -0.048 0.000 1.240 9 P CA -0.423 62.651 63.100 -0.042 0.000 0.798 9 P CB 0.826 32.505 31.700 -0.035 0.000 0.979 10 V N 4.367 124.259 119.914 -0.037 0.000 2.434 10 V HA -0.083 4.036 4.120 -0.000 0.000 0.281 10 V C 2.010 178.086 176.094 -0.030 0.000 1.005 10 V CA 0.746 63.025 62.300 -0.035 0.000 1.089 10 V CB -0.790 31.019 31.823 -0.024 0.000 0.978 10 V HN 0.457 nan 8.190 nan 0.000 0.474 11 I N 3.274 123.824 120.570 -0.034 0.000 2.339 11 I HA 0.034 4.204 4.170 -0.000 0.000 0.245 11 I C 0.823 176.928 176.117 -0.020 0.000 1.096 11 I CA 1.019 62.304 61.300 -0.025 0.000 1.408 11 I CB 0.162 38.148 38.000 -0.024 0.000 1.092 11 I HN 0.610 nan 8.210 nan 0.000 0.423 12 E N 0.929 121.115 120.200 -0.023 0.000 2.248 12 E HA 0.283 4.633 4.350 -0.000 0.000 0.267 12 E C -0.864 175.721 176.600 -0.025 0.000 0.877 12 E CA -0.692 55.696 56.400 -0.020 0.000 0.759 12 E CB 1.467 31.155 29.700 -0.020 0.000 1.182 12 E HN -0.001 nan 8.360 nan 0.000 0.418 13 Q N 2.658 122.447 119.800 -0.018 0.000 2.323 13 Q HA 0.103 4.443 4.340 -0.000 0.000 0.257 13 Q C 0.512 176.497 176.000 -0.024 0.000 1.022 13 Q CA 0.058 55.850 55.803 -0.019 0.000 0.919 13 Q CB 1.068 29.802 28.738 -0.007 0.000 1.220 13 Q HN 0.578 nan 8.270 nan 0.000 0.427 14 L N 2.075 123.268 121.223 -0.050 0.000 2.072 14 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 14 L C 1.307 178.163 176.870 -0.024 0.000 1.079 14 L CA 1.419 56.217 54.840 -0.070 0.000 0.752 14 L CB -0.222 41.720 42.059 -0.196 0.000 0.906 14 L HN 0.751 nan 8.230 nan 0.000 0.436 15 T N -7.750 106.794 114.554 -0.017 0.000 2.718 15 T HA 0.297 4.647 4.350 -0.000 0.000 0.306 15 T C -2.485 172.232 174.700 0.028 0.000 1.485 15 T CA -1.158 60.958 62.100 0.027 0.000 0.997 15 T CB 1.083 69.987 68.868 0.061 0.000 1.504 15 T HN -0.353 nan 8.240 nan 0.000 0.497 16 P HA -0.016 nan 4.420 nan 0.000 0.221 16 P C 1.477 178.805 177.300 0.046 0.000 1.145 16 P CA 1.283 64.404 63.100 0.034 0.000 0.795 16 P CB -0.042 31.677 31.700 0.031 0.000 0.775 17 V N -6.013 113.945 119.914 0.072 0.000 3.572 17 V HA 0.228 4.348 4.120 -0.000 0.000 0.260 17 V C 0.575 176.720 176.094 0.085 0.000 1.324 17 V CA 0.250 62.615 62.300 0.109 0.000 1.068 17 V CB -0.560 31.392 31.823 0.215 0.000 0.837 17 V HN -0.170 nan 8.190 nan 0.000 0.450 18 L N 3.213 124.453 121.223 0.029 0.000 2.275 18 L HA 0.742 5.082 4.340 -0.000 0.000 0.288 18 L C 0.104 176.943 176.870 -0.051 0.000 1.046 18 L CA 0.059 54.881 54.840 -0.030 0.000 0.805 18 L CB 1.594 43.565 42.059 -0.147 0.000 1.193 18 L HN 0.490 nan 8.230 nan 0.000 0.426 19 S N 2.940 118.613 115.700 -0.046 0.000 2.667 19 S HA 0.644 5.114 4.470 -0.000 0.000 0.292 19 S C -0.776 173.789 174.600 -0.059 0.000 1.126 19 S CA -1.064 57.104 58.200 -0.054 0.000 0.881 19 S CB 2.517 65.690 63.200 -0.044 0.000 1.132 19 S HN 0.628 nan 8.310 nan 0.000 0.492 20 R N 0.685 121.154 120.500 -0.052 0.000 2.393 20 R HA 0.588 4.928 4.340 -0.000 0.000 0.310 20 R C -0.632 175.638 176.300 -0.050 0.000 0.968 20 R CA -0.509 55.566 56.100 -0.041 0.000 0.867 20 R CB 0.852 31.136 30.300 -0.027 0.000 1.124 20 R HN 0.812 nan 8.270 nan 0.000 0.450 21 R N 2.017 122.480 120.500 -0.062 0.000 2.922 21 R HA 0.350 4.690 4.340 -0.000 0.000 0.256 21 R C -1.075 175.182 176.300 -0.072 0.000 1.138 21 R CA -0.996 55.056 56.100 -0.079 0.000 0.995 21 R CB 2.055 32.280 30.300 -0.124 0.000 1.226 21 R HN 0.508 nan 8.270 nan 0.000 0.481 22 Q N 1.433 121.180 119.800 -0.088 0.000 2.271 22 Q HA 0.332 4.672 4.340 -0.000 0.000 0.268 22 Q C -1.903 174.018 176.000 -0.131 0.000 1.021 22 Q CA -0.762 54.992 55.803 -0.082 0.000 0.802 22 Q CB 2.069 30.778 28.738 -0.049 0.000 1.282 22 Q HN 0.214 nan 8.270 nan 0.000 0.431 23 L N 4.832 125.950 121.223 -0.175 0.000 2.318 23 L HA 0.405 4.745 4.340 -0.000 0.000 0.277 23 L C 0.013 176.791 176.870 -0.154 0.000 1.008 23 L CA 0.795 55.459 54.840 -0.293 0.000 0.846 23 L CB 0.588 42.227 42.059 -0.700 0.000 1.220 23 L HN 0.877 nan 8.230 nan 0.000 0.423 24 D N 2.143 122.486 120.400 -0.095 0.000 3.798 24 D HA -0.294 4.346 4.640 -0.000 0.000 0.150 24 D C 0.462 176.770 176.300 0.013 0.000 0.953 24 D CA 1.727 55.715 54.000 -0.021 0.000 1.089 24 D CB -0.124 40.692 40.800 0.027 0.000 0.535 24 D HN 0.662 nan 8.370 nan 0.000 0.563 25 D N 0.170 120.602 120.400 0.054 0.000 2.219 25 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 25 D C 0.473 176.809 176.300 0.061 0.000 0.970 25 D CA 0.651 54.683 54.000 0.053 0.000 0.851 25 D CB -0.049 40.788 40.800 0.061 0.000 0.943 25 D HN 0.220 nan 8.370 nan 0.000 0.488 26 L N 1.378 122.656 121.223 0.091 0.000 2.295 26 L HA 0.245 4.585 4.340 -0.000 0.000 0.285 26 L C -0.065 176.843 176.870 0.064 0.000 1.035 26 L CA -0.879 54.023 54.840 0.104 0.000 0.806 26 L CB 1.413 43.586 42.059 0.191 0.000 1.214 26 L HN -0.295 nan 8.230 nan 0.000 0.426 27 D N 4.267 124.702 120.400 0.058 0.000 2.371 27 D HA 0.332 4.972 4.640 -0.000 0.000 0.256 27 D C -0.180 176.149 176.300 0.048 0.000 1.193 27 D CA 0.310 54.334 54.000 0.041 0.000 0.881 27 D CB 0.992 41.824 40.800 0.053 0.000 1.143 27 D HN 0.234 nan 8.370 nan 0.000 0.473 28 L N 2.329 123.560 121.223 0.013 0.000 2.334 28 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 28 L C -0.072 176.809 176.870 0.018 0.000 1.020 28 L CA -1.098 53.751 54.840 0.015 0.000 0.812 28 L CB 1.598 43.628 42.059 -0.048 0.000 1.264 28 L HN 0.087 nan 8.230 nan 0.000 0.439 29 I N 2.484 123.099 120.570 0.075 0.000 2.406 29 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 29 I C -0.254 175.911 176.117 0.079 0.000 0.999 29 I CA -0.519 60.823 61.300 0.071 0.000 1.124 29 I CB 1.877 39.950 38.000 0.122 0.000 1.289 29 I HN 0.188 nan 8.210 nan 0.000 0.441 30 V N 7.087 126.986 119.914 -0.026 0.000 2.540 30 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 30 V C -0.177 175.909 176.094 -0.014 0.000 1.035 30 V CA -0.777 61.442 62.300 -0.135 0.000 0.873 30 V CB 2.577 34.167 31.823 -0.388 0.000 0.992 30 V HN 0.371 nan 8.190 nan 0.000 0.428 31 V N 3.430 123.405 119.914 0.101 0.000 2.311 31 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 31 V C -0.540 175.761 176.094 0.344 0.000 1.022 31 V CA -0.322 62.109 62.300 0.219 0.000 0.830 31 V CB 1.469 33.464 31.823 0.285 0.000 1.012 31 V HN 0.909 nan 8.190 nan 0.000 0.452 32 D N 3.746 124.328 120.400 0.303 0.000 2.472 32 D HA 0.342 4.982 4.640 -0.000 0.000 0.234 32 D C -0.660 175.790 176.300 0.250 0.000 1.088 32 D CA -0.133 54.061 54.000 0.324 0.000 0.882 32 D CB 0.538 41.501 40.800 0.271 0.000 1.037 32 D HN 0.736 nan 8.370 nan 0.000 0.520 33 H N 2.436 121.583 119.070 0.128 0.000 2.768 33 H HA 0.419 4.975 4.556 -0.000 0.000 0.371 33 H C -1.871 173.497 175.328 0.068 0.000 1.151 33 H CA -1.805 54.303 56.048 0.099 0.000 1.165 33 H CB 2.202 32.038 29.762 0.124 0.000 1.722 33 H HN 0.032 nan 8.280 nan 0.000 0.543 34 P HA -0.196 nan 4.420 nan 0.000 0.217 34 P C 0.737 178.099 177.300 0.103 0.000 1.148 34 P CA 1.227 64.279 63.100 -0.081 0.000 0.828 34 P CB 0.394 31.992 31.700 -0.171 0.000 0.783 35 Q N -1.118 118.916 119.800 0.390 0.000 2.408 35 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 35 Q C 0.654 176.780 176.000 0.209 0.000 0.919 35 Q CA 0.187 56.160 55.803 0.284 0.000 0.932 35 Q CB 0.573 29.482 28.738 0.284 0.000 1.058 35 Q HN 0.176 nan 8.270 nan 0.000 0.517 36 V N 0.004 120.070 119.914 0.253 0.000 3.000 36 V HA 0.436 4.556 4.120 -0.000 0.000 0.300 36 V C -1.925 174.264 176.094 0.159 0.000 1.251 36 V CA -0.772 61.619 62.300 0.152 0.000 0.972 36 V CB 2.451 34.423 31.823 0.248 0.000 1.065 36 V HN -0.020 nan 8.190 nan 0.000 0.431 37 K N 3.867 124.298 120.400 0.051 0.000 2.259 37 K HA 0.980 5.300 4.320 -0.000 0.000 0.252 37 K C -0.721 176.024 176.600 0.243 0.000 0.936 37 K CA 0.114 56.478 56.287 0.127 0.000 0.810 37 K CB 2.147 34.494 32.500 -0.255 0.000 1.143 37 K HN 1.221 nan 8.250 nan 0.000 0.427 38 A N 0.854 123.957 122.820 0.472 0.000 2.608 38 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 38 A C -1.504 176.207 177.584 0.212 0.000 1.066 38 A CA -0.763 51.461 52.037 0.311 0.000 0.676 38 A CB 1.486 20.639 19.000 0.255 0.000 1.277 38 A HN 0.667 nan 8.150 nan 0.000 0.413 39 S N -0.253 115.397 115.700 -0.084 0.000 2.556 39 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 39 S C -1.228 173.163 174.600 -0.349 0.000 1.135 39 S CA -0.598 57.512 58.200 -0.149 0.000 0.858 39 S CB 1.198 64.275 63.200 -0.205 0.000 1.114 39 S HN 0.970 nan 8.310 nan 0.000 0.468 40 F N 0.238 120.120 119.950 -0.113 0.000 2.599 40 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 40 F C 0.301 176.021 175.800 -0.134 0.000 1.076 40 F CA -0.624 57.265 58.000 -0.185 0.000 0.937 40 F CB 2.263 41.112 39.000 -0.251 0.000 1.282 40 F HN 1.001 nan 8.300 nan 0.000 0.460 41 A N 2.160 125.002 122.820 0.036 0.000 2.312 41 A HA 0.627 4.947 4.320 -0.000 0.000 0.328 41 A C 0.572 178.123 177.584 -0.055 0.000 1.158 41 A CA -0.521 51.523 52.037 0.011 0.000 0.821 41 A CB 0.718 19.697 19.000 -0.035 0.000 1.170 41 A HN 0.947 nan 8.150 nan 0.000 0.490 42 L N 0.533 121.779 121.223 0.038 0.000 2.083 42 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 42 L C 1.751 178.662 176.870 0.069 0.000 1.083 42 L CA 1.014 55.908 54.840 0.090 0.000 0.752 42 L CB -0.236 41.930 42.059 0.178 0.000 0.899 42 L HN 0.874 nan 8.230 nan 0.000 0.433 43 Q N 0.525 120.365 119.800 0.068 0.000 2.244 43 Q HA 0.144 4.484 4.340 -0.000 0.000 0.276 43 Q C 0.916 176.902 176.000 -0.023 0.000 1.122 43 Q CA 0.760 56.617 55.803 0.090 0.000 0.920 43 Q CB 0.282 29.054 28.738 0.057 0.000 1.186 43 Q HN 0.392 nan 8.270 nan 0.000 0.393 44 G N 3.156 111.933 108.800 -0.038 0.000 2.159 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 44 G C 0.467 174.798 174.900 -0.948 0.000 0.977 44 G CA 0.042 45.001 45.100 -0.235 0.000 0.652 44 G HN 1.830 nan 8.290 nan 0.000 0.531 45 A N -1.127 120.925 122.820 -1.280 0.000 2.511 45 A HA -0.197 4.123 4.320 -0.000 0.000 0.297 45 A C 0.288 177.397 177.584 -0.793 0.000 1.476 45 A CA 2.215 53.400 52.037 -1.420 0.000 0.757 45 A CB -2.023 15.823 19.000 -1.923 0.000 1.072 45 A HN 2.239 nan 8.150 nan 0.000 0.413 46 H N -0.063 118.679 119.070 -0.546 0.000 2.690 46 H HA 0.520 5.076 4.556 -0.000 0.000 0.280 46 H C 0.368 175.510 175.328 -0.310 0.000 1.138 46 H CA -0.847 55.000 56.048 -0.335 0.000 1.241 46 H CB 0.368 29.962 29.762 -0.280 0.000 1.394 46 H HN 0.577 nan 8.280 nan 0.000 0.489 47 L N 6.561 127.620 121.223 -0.274 0.000 2.660 47 L HA -0.104 4.236 4.340 -0.000 0.000 0.272 47 L C 0.221 176.971 176.870 -0.199 0.000 1.194 47 L CA 0.481 54.949 54.840 -0.620 0.000 0.945 47 L CB 0.376 42.173 42.059 -0.437 0.000 1.212 47 L HN 0.904 nan 8.230 nan 0.000 0.490 48 L N 3.553 124.629 121.223 -0.246 0.000 2.408 48 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 48 L C 0.694 177.519 176.870 -0.075 0.000 1.081 48 L CA 0.184 54.968 54.840 -0.094 0.000 0.840 48 L CB 0.124 42.130 42.059 -0.089 0.000 1.002 48 L HN 0.739 nan 8.230 nan 0.000 0.468 49 S N -2.290 113.355 115.700 -0.092 0.000 2.565 49 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 49 S C -2.095 172.586 174.600 0.135 0.000 1.153 49 S CA -0.740 57.482 58.200 0.037 0.000 0.835 49 S CB 1.996 65.244 63.200 0.080 0.000 1.122 49 S HN 0.159 nan 8.310 nan 0.000 0.462 50 W N 1.808 123.089 121.300 -0.032 0.000 3.439 50 W HA 0.705 5.365 4.660 -0.000 0.000 0.323 50 W C -1.808 174.721 176.519 0.016 0.000 1.174 50 W CA -0.555 56.786 57.345 -0.007 0.000 1.224 50 W CB 1.389 30.851 29.460 0.003 0.000 1.348 50 W HN 0.983 nan 8.180 nan 0.000 0.498 51 K N 7.767 127.696 120.400 -0.785 0.000 2.761 51 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 51 K C -2.813 173.380 176.600 -0.678 0.000 1.053 51 K CA -1.458 54.409 56.287 -0.701 0.000 1.035 51 K CB 1.731 34.016 32.500 -0.357 0.000 1.267 51 K HN 0.099 nan 8.250 nan 0.000 0.505 52 P HA -0.036 nan 4.420 nan 0.000 0.275 52 P C 0.197 177.357 177.300 -0.233 0.000 1.227 52 P CA -0.399 62.463 63.100 -0.397 0.000 0.781 52 P CB 1.167 32.662 31.700 -0.342 0.000 0.906 53 V N 3.819 123.670 119.914 -0.104 0.000 2.800 53 V HA 0.006 4.126 4.120 -0.000 0.000 0.299 53 V C 1.567 177.612 176.094 -0.081 0.000 1.151 53 V CA 2.533 64.790 62.300 -0.071 0.000 1.297 53 V CB -1.166 30.651 31.823 -0.009 0.000 0.835 53 V HN 1.077 nan 8.190 nan 0.000 0.484 54 G N 3.987 112.734 108.800 -0.089 0.000 2.141 54 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.242 54 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.242 54 G C -0.047 174.800 174.900 -0.089 0.000 0.982 54 G CA 0.303 45.359 45.100 -0.074 0.000 0.662 54 G HN 0.778 nan 8.290 nan 0.000 0.527 55 E N -0.286 119.837 120.200 -0.129 0.000 2.320 55 E HA 0.552 4.902 4.350 -0.000 0.000 0.264 55 E C -0.421 176.092 176.600 -0.146 0.000 0.923 55 E CA -0.988 55.328 56.400 -0.140 0.000 0.796 55 E CB 1.628 31.214 29.700 -0.189 0.000 1.262 55 E HN 0.130 nan 8.360 nan 0.000 0.428 56 E N 1.392 121.523 120.200 -0.114 0.000 2.373 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 56 E C -0.563 175.968 176.600 -0.115 0.000 1.073 56 E CA -0.161 56.183 56.400 -0.092 0.000 0.894 56 E CB 0.539 30.210 29.700 -0.048 0.000 1.008 56 E HN 0.138 nan 8.360 nan 0.000 0.420 57 E N 2.089 122.233 120.200 -0.093 0.000 2.694 57 E HA -0.055 4.295 4.350 -0.000 0.000 0.250 57 E C 0.558 177.161 176.600 0.005 0.000 0.963 57 E CA 0.193 56.548 56.400 -0.075 0.000 0.949 57 E CB 0.655 30.335 29.700 -0.034 0.000 0.911 57 E HN 0.313 nan 8.360 nan 0.000 0.500 58 V N 4.233 124.152 119.914 0.009 0.000 2.599 58 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 58 V C 1.214 177.505 176.094 0.329 0.000 1.046 58 V CA 0.821 63.229 62.300 0.179 0.000 1.065 58 V CB -0.046 31.912 31.823 0.225 0.000 0.703 58 V HN 0.456 nan 8.190 nan 0.000 0.464 59 L N -0.827 120.553 121.223 0.262 0.000 2.334 59 L HA 0.325 4.665 4.340 -0.000 0.000 0.277 59 L C -0.631 176.375 176.870 0.228 0.000 1.075 59 L CA -0.313 54.658 54.840 0.219 0.000 0.804 59 L CB 1.143 43.290 42.059 0.147 0.000 1.174 59 L HN 0.368 nan 8.230 nan 0.000 0.438 60 W N 4.395 125.722 121.300 0.045 0.000 2.417 60 W HA 0.557 5.217 4.660 -0.000 0.000 0.317 60 W C -1.293 175.148 176.519 -0.128 0.000 1.121 60 W CA -0.542 56.806 57.345 0.006 0.000 1.208 60 W CB 1.187 30.698 29.460 0.086 0.000 1.253 60 W HN 0.226 nan 8.180 nan 0.000 0.533 61 L N 5.855 126.654 121.223 -0.707 0.000 2.362 61 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 61 L C 0.048 176.089 176.870 -1.382 0.000 0.998 61 L CA -0.385 53.965 54.840 -0.816 0.000 0.820 61 L CB 1.915 43.736 42.059 -0.395 0.000 1.270 61 L HN 0.374 nan 8.230 nan 0.000 0.415 62 S N 2.896 117.861 115.700 -1.224 0.000 2.525 62 S HA 0.077 4.547 4.470 -0.000 0.000 0.285 62 S C 1.017 175.342 174.600 -0.458 0.000 1.283 62 S CA -0.206 57.456 58.200 -0.896 0.000 1.072 62 S CB 0.082 63.064 63.200 -0.362 0.000 0.867 62 S HN 0.758 nan 8.310 nan 0.000 0.492 63 N N 4.400 122.906 118.700 -0.322 0.000 2.512 63 N HA -0.006 4.734 4.740 -0.000 0.000 0.183 63 N C 0.767 176.237 175.510 -0.068 0.000 1.073 63 N CA 0.604 53.561 53.050 -0.155 0.000 0.911 63 N CB -0.195 38.227 38.487 -0.107 0.000 0.964 63 N HN 0.658 nan 8.380 nan 0.000 0.447 64 N N -0.428 118.241 118.700 -0.052 0.000 2.236 64 N HA -0.019 4.721 4.740 -0.000 0.000 0.196 64 N C 0.033 175.531 175.510 -0.021 0.000 1.114 64 N CA -0.025 53.020 53.050 -0.007 0.000 0.859 64 N CB 0.724 39.230 38.487 0.031 0.000 0.982 64 N HN -0.022 nan 8.380 nan 0.000 0.493 65 T N 2.459 116.968 114.554 -0.075 0.000 2.919 65 T HA 0.187 4.537 4.350 -0.000 0.000 0.302 65 T C -2.405 172.238 174.700 -0.095 0.000 1.031 65 T CA -1.329 60.687 62.100 -0.140 0.000 1.127 65 T CB 0.965 69.648 68.868 -0.308 0.000 0.952 65 T HN 0.009 nan 8.240 nan 0.000 0.540 66 P HA 0.388 nan 4.420 nan 0.000 0.278 66 P C -1.056 176.137 177.300 -0.178 0.000 1.266 66 P CA -0.514 62.565 63.100 -0.034 0.000 0.807 66 P CB 0.383 32.066 31.700 -0.028 0.000 1.094 67 F N -0.386 119.516 119.950 -0.080 0.000 2.453 67 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 67 F C 0.330 176.098 175.800 -0.053 0.000 1.129 67 F CA -0.303 57.647 58.000 -0.084 0.000 1.200 67 F CB 0.917 39.863 39.000 -0.090 0.000 1.431 67 F HN -0.109 nan 8.300 nan 0.000 0.503 68 K N -0.117 120.300 120.400 0.029 0.000 2.422 68 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 68 K C -0.232 176.378 176.600 0.017 0.000 0.933 68 K CA -1.039 55.267 56.287 0.031 0.000 0.798 68 K CB 2.232 34.741 32.500 0.015 0.000 1.238 68 K HN 0.326 nan 8.250 nan 0.000 0.428 69 T N 1.609 116.183 114.554 0.034 0.000 2.822 69 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 69 T C 1.373 176.094 174.700 0.035 0.000 0.991 69 T CA 1.809 63.933 62.100 0.040 0.000 1.176 69 T CB -0.029 68.867 68.868 0.047 0.000 0.951 69 T HN 1.108 nan 8.240 nan 0.000 0.526 70 G N 2.478 111.303 108.800 0.042 0.000 2.195 70 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 70 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 70 G C 0.139 175.054 174.900 0.025 0.000 0.984 70 G CA -0.133 44.996 45.100 0.049 0.000 0.633 70 G HN 0.782 nan 8.290 nan 0.000 0.525 71 V N 1.774 121.685 119.914 -0.006 0.000 2.370 71 V HA 0.739 4.859 4.120 -0.000 0.000 0.279 71 V C 0.961 177.008 176.094 -0.078 0.000 1.029 71 V CA -0.422 61.857 62.300 -0.035 0.000 0.870 71 V CB 1.291 33.086 31.823 -0.046 0.000 0.984 71 V HN 1.174 nan 8.190 nan 0.000 0.451 72 A N 6.320 129.102 122.820 -0.062 0.000 2.524 72 A HA 0.422 4.742 4.320 -0.000 0.000 0.250 72 A C -0.072 177.406 177.584 -0.177 0.000 1.078 72 A CA 0.002 51.994 52.037 -0.075 0.000 0.761 72 A CB -0.279 18.704 19.000 -0.027 0.000 1.012 72 A HN 0.804 nan 8.150 nan 0.000 0.500 73 L N 1.913 122.950 121.223 -0.310 0.000 2.417 73 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 73 L C 0.909 177.551 176.870 -0.381 0.000 1.158 73 L CA -0.302 54.227 54.840 -0.519 0.000 0.819 73 L CB 0.643 42.157 42.059 -0.908 0.000 1.112 73 L HN 0.795 nan 8.230 nan 0.000 0.458 74 R N 1.935 122.206 120.500 -0.382 0.000 2.215 74 R HA 0.671 5.011 4.340 -0.000 0.000 0.337 74 R C -0.260 175.708 176.300 -0.552 0.000 1.010 74 R CA 0.459 56.364 56.100 -0.324 0.000 0.871 74 R CB 0.608 30.813 30.300 -0.159 0.000 1.134 74 R HN 0.795 nan 8.270 nan 0.000 0.477 75 G N 1.598 109.831 108.800 -0.944 0.000 2.373 75 G HA2 0.345 4.305 3.960 -0.000 0.000 0.634 75 G HA3 0.345 4.305 3.960 -0.000 0.000 0.634 75 G C 0.250 175.020 174.900 -0.216 0.000 1.267 75 G CA -0.432 44.066 45.100 -1.002 0.000 1.008 75 G HN 1.329 nan 8.290 nan 0.000 0.497 76 G N -2.095 106.683 108.800 -0.037 0.000 2.564 76 G HA2 0.138 4.098 3.960 -0.000 0.000 0.273 76 G HA3 0.138 4.098 3.960 -0.000 0.000 0.273 76 G C 0.235 175.212 174.900 0.129 0.000 1.242 76 G CA 0.902 46.065 45.100 0.105 0.000 0.951 76 G HN 2.046 nan 8.290 nan 0.000 0.564 77 V N 2.507 122.378 119.914 -0.071 0.000 2.250 77 V HA 0.422 4.542 4.120 -0.000 0.000 0.268 77 V C -2.060 173.749 176.094 -0.476 0.000 1.043 77 V CA -0.879 61.336 62.300 -0.142 0.000 0.814 77 V CB 1.325 33.094 31.823 -0.089 0.000 1.072 77 V HN 0.525 nan 8.190 nan 0.000 0.451 78 P HA 0.147 nan 4.420 nan 0.000 0.262 78 P C 0.016 177.187 177.300 -0.216 0.000 1.199 78 P CA 0.269 63.120 63.100 -0.414 0.000 0.763 78 P CB 0.389 32.011 31.700 -0.130 0.000 0.790 79 I N 4.327 124.760 120.570 -0.229 0.000 2.406 79 I HA 0.046 4.216 4.170 -0.000 0.000 0.293 79 I C 0.086 176.187 176.117 -0.027 0.000 1.101 79 I CA -0.098 61.146 61.300 -0.094 0.000 1.334 79 I CB -0.199 37.738 38.000 -0.105 0.000 1.421 79 I HN 0.255 nan 8.210 nan 0.000 0.513 80 C N 6.158 125.461 119.300 0.006 0.000 2.281 80 C HA 0.495 4.955 4.460 -0.000 0.000 0.336 80 C C -0.328 174.661 174.990 -0.003 0.000 1.217 80 C CA -0.717 58.295 59.018 -0.010 0.000 1.730 80 C CB -1.236 26.562 27.740 0.096 0.000 2.338 80 C HN 0.861 nan 8.230 nan 0.000 0.521 81 W N 6.266 127.272 121.300 -0.489 0.000 3.645 81 W HA 0.422 5.082 4.660 -0.000 0.000 0.285 81 W C -2.564 173.235 176.519 -1.199 0.000 1.266 81 W CA -1.208 55.754 57.345 -0.638 0.000 1.212 81 W CB 1.619 30.806 29.460 -0.455 0.000 1.306 81 W HN 0.385 nan 8.180 nan 0.000 0.552 82 P HA 0.196 nan 4.420 nan 0.000 0.259 82 P C -1.069 175.667 177.300 -0.941 0.000 1.530 82 P CA 0.478 62.162 63.100 -2.360 0.000 1.022 82 P CB -0.247 29.323 31.700 -3.550 0.000 1.514 83 W N -0.983 119.943 121.300 -0.623 0.000 3.029 83 W HA 0.703 5.363 4.660 -0.000 0.000 0.339 83 W C -1.982 174.536 176.519 -0.002 0.000 1.198 83 W CA -1.585 55.621 57.345 -0.232 0.000 1.148 83 W CB 0.484 29.859 29.460 -0.143 0.000 1.451 83 W HN -0.225 nan 8.180 nan 0.000 0.564 84 F N 2.817 122.876 119.950 0.181 0.000 2.458 84 F HA 0.719 5.246 4.527 -0.000 0.000 0.336 84 F C 0.630 176.611 175.800 0.302 0.000 1.114 84 F CA 0.370 58.506 58.000 0.226 0.000 0.987 84 F CB 1.125 40.223 39.000 0.164 0.000 1.130 84 F HN 1.223 nan 8.300 nan 0.000 0.458 85 G N 5.129 113.640 108.800 -0.481 0.000 2.681 85 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 85 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 85 G C -3.085 171.662 174.900 -0.255 0.000 1.353 85 G CA -1.017 43.677 45.100 -0.676 0.000 0.872 85 G HN 0.596 nan 8.290 nan 0.000 0.557 86 P HA 0.462 nan 4.420 nan 0.000 0.268 86 P C 0.317 177.567 177.300 -0.084 0.000 1.205 86 P CA 0.751 63.785 63.100 -0.110 0.000 0.771 86 P CB 0.725 32.352 31.700 -0.122 0.000 0.858 87 A N 3.317 126.079 122.820 -0.097 0.000 2.477 87 A HA 0.356 4.676 4.320 -0.000 0.000 0.246 87 A C 1.700 179.074 177.584 -0.351 0.000 1.078 87 A CA 0.412 52.145 52.037 -0.507 0.000 0.770 87 A CB -0.381 18.371 19.000 -0.414 0.000 1.011 87 A HN 0.615 nan 8.150 nan 0.000 0.494 88 A N 1.908 124.487 122.820 -0.402 0.000 1.948 88 A HA 0.205 4.525 4.320 -0.000 0.000 0.220 88 A C 1.604 179.072 177.584 -0.194 0.000 1.177 88 A CA 2.291 54.184 52.037 -0.239 0.000 0.636 88 A CB -0.859 18.014 19.000 -0.211 0.000 0.815 88 A HN 1.631 nan 8.150 nan 0.000 0.449 89 Q N -0.601 119.059 119.800 -0.234 0.000 2.390 89 Q HA 0.559 4.899 4.340 -0.000 0.000 0.249 89 Q C 0.043 175.980 176.000 -0.106 0.000 0.996 89 Q CA 0.083 55.803 55.803 -0.140 0.000 0.899 89 Q CB -0.813 27.857 28.738 -0.113 0.000 1.216 89 Q HN 1.226 nan 8.270 nan 0.000 0.465 90 Q N 0.234 119.991 119.800 -0.071 0.000 2.428 90 Q HA 0.517 4.857 4.340 -0.000 0.000 0.276 90 Q C 1.631 177.614 176.000 -0.029 0.000 1.059 90 Q CA 0.895 56.669 55.803 -0.048 0.000 0.923 90 Q CB 0.322 29.039 28.738 -0.036 0.000 1.283 90 Q HN 2.545 nan 8.270 nan 0.000 0.447 91 G N -0.587 108.203 108.800 -0.018 0.000 2.363 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 91 G C 0.451 175.353 174.900 0.005 0.000 1.062 91 G CA 0.283 45.381 45.100 -0.003 0.000 0.629 91 G HN 0.980 nan 8.290 nan 0.000 0.514 92 L N 2.877 124.099 121.223 -0.002 0.000 2.418 92 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 92 L C -1.130 175.810 176.870 0.116 0.000 1.143 92 L CA -1.916 52.954 54.840 0.051 0.000 0.809 92 L CB 0.500 42.580 42.059 0.035 0.000 1.124 92 L HN 0.096 nan 8.230 nan 0.000 0.456 93 P HA 0.143 nan 4.420 nan 0.000 0.274 93 P C -0.791 176.678 177.300 0.282 0.000 1.246 93 P CA -0.477 62.726 63.100 0.170 0.000 0.795 93 P CB 0.763 32.530 31.700 0.111 0.000 1.006 94 S N 0.320 116.073 115.700 0.088 0.000 2.592 94 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 94 S C 0.186 174.732 174.600 -0.089 0.000 1.326 94 S CA -0.096 58.089 58.200 -0.026 0.000 1.024 94 S CB -0.418 62.568 63.200 -0.355 0.000 0.921 94 S HN 0.614 nan 8.310 nan 0.000 0.527 95 H N -0.107 118.866 119.070 -0.162 0.000 2.903 95 H HA -0.168 4.388 4.556 -0.000 0.000 0.285 95 H C 0.970 175.874 175.328 -0.706 0.000 1.231 95 H CA 1.112 56.946 56.048 -0.356 0.000 1.135 95 H CB -1.862 27.787 29.762 -0.187 0.000 1.328 95 H HN 1.294 nan 8.280 nan 0.000 0.388 96 G N -0.089 107.814 108.800 -1.494 0.000 2.542 96 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.235 96 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.235 96 G C 0.431 174.724 174.900 -1.012 0.000 1.286 96 G CA 0.848 44.692 45.100 -2.094 0.000 0.904 96 G HN 0.691 nan 8.290 nan 0.000 0.577 97 F N -2.542 117.072 119.950 -0.560 0.000 2.925 97 F HA 0.722 5.249 4.527 -0.000 0.000 0.359 97 F C 2.140 177.952 175.800 0.021 0.000 1.038 97 F CA 0.822 58.706 58.000 -0.194 0.000 1.130 97 F CB -0.654 38.291 39.000 -0.091 0.000 1.093 97 F HN 1.113 nan 8.300 nan 0.000 0.561 98 A N 2.580 125.350 122.820 -0.084 0.000 1.958 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 98 A C 2.347 180.202 177.584 0.452 0.000 1.178 98 A CA 2.308 54.520 52.037 0.291 0.000 0.642 98 A CB -0.913 18.237 19.000 0.250 0.000 0.816 98 A HN 0.606 nan 8.150 nan 0.000 0.453 99 R N -0.751 119.875 120.500 0.211 0.000 2.313 99 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 99 R C 0.345 176.739 176.300 0.157 0.000 0.958 99 R CA 1.222 57.415 56.100 0.156 0.000 1.047 99 R CB -0.492 29.843 30.300 0.057 0.000 0.955 99 R HN 0.537 nan 8.270 nan 0.000 0.481 100 N N -0.033 118.790 118.700 0.204 0.000 2.220 100 N HA 0.211 4.951 4.740 -0.000 0.000 0.195 100 N C -0.505 175.137 175.510 0.220 0.000 1.123 100 N CA -0.065 53.087 53.050 0.169 0.000 0.874 100 N CB 0.633 39.208 38.487 0.146 0.000 0.995 100 N HN 0.054 nan 8.380 nan 0.000 0.498 101 L N 1.236 122.655 121.223 0.328 0.000 2.334 101 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 101 L C -2.316 174.780 176.870 0.376 0.000 1.020 101 L CA -2.350 52.680 54.840 0.317 0.000 0.812 101 L CB 1.565 43.820 42.059 0.326 0.000 1.264 101 L HN -0.172 nan 8.230 nan 0.000 0.439 102 P HA 0.050 nan 4.420 nan 0.000 0.276 102 P C -1.375 176.179 177.300 0.424 0.000 1.235 102 P CA -0.231 63.052 63.100 0.306 0.000 0.772 102 P CB 0.416 32.233 31.700 0.195 0.000 0.871 103 W N 2.295 123.675 121.300 0.134 0.000 2.415 103 W HA 0.626 5.286 4.660 -0.000 0.000 0.355 103 W C 0.256 176.902 176.519 0.211 0.000 1.161 103 W CA -0.601 56.851 57.345 0.179 0.000 1.315 103 W CB 0.452 30.034 29.460 0.203 0.000 1.261 103 W HN 0.348 nan 8.180 nan 0.000 0.636 104 A N 1.627 124.712 122.820 0.443 0.000 2.320 104 A HA 0.721 5.041 4.320 -0.000 0.000 0.334 104 A C -1.531 176.215 177.584 0.269 0.000 1.147 104 A CA -0.797 51.411 52.037 0.285 0.000 0.820 104 A CB 0.962 20.056 19.000 0.158 0.000 1.218 104 A HN 0.659 nan 8.150 nan 0.000 0.482 105 L N 1.525 122.789 121.223 0.069 0.000 2.255 105 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 105 L C 0.893 177.686 176.870 -0.128 0.000 1.046 105 L CA 0.176 54.853 54.840 -0.271 0.000 0.816 105 L CB 0.645 42.475 42.059 -0.382 0.000 1.197 105 L HN 0.874 nan 8.230 nan 0.000 0.427 106 K N 3.846 124.172 120.400 -0.122 0.000 2.242 106 K HA 0.470 4.790 4.320 -0.000 0.000 0.200 106 K C 0.088 176.653 176.600 -0.059 0.000 1.050 106 K CA 0.685 56.943 56.287 -0.047 0.000 0.981 106 K CB 0.391 32.886 32.500 -0.010 0.000 0.795 106 K HN 0.742 nan 8.250 nan 0.000 0.477 107 A N 0.609 123.373 122.820 -0.093 0.000 2.587 107 A HA 0.588 4.908 4.320 -0.000 0.000 0.293 107 A C -1.718 175.811 177.584 -0.091 0.000 1.087 107 A CA -0.862 51.109 52.037 -0.109 0.000 0.692 107 A CB 0.952 19.893 19.000 -0.099 0.000 1.291 107 A HN 0.550 nan 8.150 nan 0.000 0.407 108 H N -0.969 118.036 119.070 -0.109 0.000 3.068 108 H HA 0.728 5.284 4.556 -0.000 0.000 0.342 108 H C -1.017 174.281 175.328 -0.051 0.000 1.284 108 H CA -0.368 55.618 56.048 -0.103 0.000 1.181 108 H CB 0.877 30.555 29.762 -0.139 0.000 1.898 108 H HN 0.983 nan 8.280 nan 0.000 0.540 109 N N -0.381 118.321 118.700 0.004 0.000 2.825 109 N HA 0.468 5.208 4.740 -0.000 0.000 0.253 109 N C -1.749 173.813 175.510 0.087 0.000 1.426 109 N CA -0.981 52.074 53.050 0.008 0.000 0.851 109 N CB 2.821 41.277 38.487 -0.052 0.000 1.470 109 N HN 0.934 nan 8.380 nan 0.000 0.517 110 E N -0.708 119.547 120.200 0.091 0.000 2.383 110 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 110 E C -1.613 175.054 176.600 0.111 0.000 0.918 110 E CA -0.815 55.653 56.400 0.115 0.000 0.764 110 E CB 2.125 31.925 29.700 0.167 0.000 1.252 110 E HN 0.754 nan 8.360 nan 0.000 0.449 111 D N 0.367 120.850 120.400 0.139 0.000 3.076 111 D HA 0.186 4.826 4.640 -0.000 0.000 0.301 111 D C -0.034 176.411 176.300 0.243 0.000 1.260 111 D CA -0.450 53.636 54.000 0.143 0.000 1.027 111 D CB -0.073 40.781 40.800 0.091 0.000 1.370 111 D HN 0.256 nan 8.370 nan 0.000 0.602 112 D N -1.340 119.163 120.400 0.172 0.000 2.317 112 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 112 D C 0.909 177.359 176.300 0.251 0.000 0.966 112 D CA 0.701 54.809 54.000 0.179 0.000 0.876 112 D CB -0.152 40.705 40.800 0.096 0.000 0.927 112 D HN 0.388 nan 8.370 nan 0.000 0.519 113 N N -0.591 118.220 118.700 0.185 0.000 2.395 113 N HA 0.224 4.964 4.740 -0.000 0.000 0.175 113 N C 1.106 176.640 175.510 0.041 0.000 1.029 113 N CA 0.571 53.702 53.050 0.135 0.000 0.897 113 N CB 0.947 39.483 38.487 0.083 0.000 0.991 113 N HN 0.100 nan 8.380 nan 0.000 0.441 114 G N -0.563 108.178 108.800 -0.098 0.000 2.398 114 G HA2 0.260 4.220 3.960 -0.000 0.000 0.251 114 G HA3 0.260 4.220 3.960 -0.000 0.000 0.251 114 G C -2.015 172.772 174.900 -0.188 0.000 1.277 114 G CA -0.696 44.163 45.100 -0.402 0.000 0.927 114 G HN -0.075 nan 8.290 nan 0.000 0.477 115 V N 0.601 120.465 119.914 -0.084 0.000 2.760 115 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 115 V C -0.174 175.962 176.094 0.070 0.000 1.077 115 V CA -0.436 61.880 62.300 0.027 0.000 0.910 115 V CB 1.811 33.671 31.823 0.062 0.000 1.008 115 V HN 0.964 nan 8.190 nan 0.000 0.424 116 M N 4.896 124.539 119.600 0.072 0.000 2.300 116 M HA 0.770 5.250 4.480 -0.000 0.000 0.348 116 M C -2.018 174.321 176.300 0.066 0.000 1.151 116 M CA -0.456 54.892 55.300 0.079 0.000 1.046 116 M CB 1.316 33.945 32.600 0.048 0.000 1.647 116 M HN 0.582 nan 8.290 nan 0.000 0.451 117 L N 3.926 125.193 121.223 0.074 0.000 2.410 117 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 117 L C -0.686 176.182 176.870 -0.002 0.000 0.983 117 L CA -0.337 54.455 54.840 -0.080 0.000 0.822 117 L CB 2.421 44.279 42.059 -0.334 0.000 1.285 117 L HN 0.622 nan 8.230 nan 0.000 0.409 118 T N 2.563 117.022 114.554 -0.158 0.000 2.772 118 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 118 T C -0.572 173.981 174.700 -0.245 0.000 0.994 118 T CA -0.249 61.814 62.100 -0.061 0.000 0.951 118 T CB 0.230 69.091 68.868 -0.011 0.000 0.933 118 T HN 0.057 nan 8.240 nan 0.000 0.447 119 F N 1.765 121.831 119.950 0.194 0.000 2.458 119 F HA 0.632 5.159 4.527 -0.000 0.000 0.330 119 F C 0.686 176.745 175.800 0.432 0.000 1.082 119 F CA -1.113 57.068 58.000 0.303 0.000 0.995 119 F CB 1.473 40.674 39.000 0.334 0.000 1.170 119 F HN 0.500 nan 8.300 nan 0.000 0.478 120 E N 2.222 122.766 120.200 0.573 0.000 2.331 120 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 120 E C -2.288 174.325 176.600 0.021 0.000 0.895 120 E CA -0.924 55.623 56.400 0.244 0.000 0.753 120 E CB 2.540 32.310 29.700 0.116 0.000 1.216 120 E HN 0.609 nan 8.360 nan 0.000 0.434 121 L N 2.606 123.630 121.223 -0.330 0.000 2.431 121 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 121 L C -1.644 175.099 176.870 -0.212 0.000 0.978 121 L CA -0.097 54.454 54.840 -0.482 0.000 0.822 121 L CB 2.072 43.368 42.059 -1.272 0.000 1.310 121 L HN 0.676 nan 8.230 nan 0.000 0.409 122 Q N 1.966 121.602 119.800 -0.273 0.000 2.356 122 Q HA 0.544 4.884 4.340 -0.000 0.000 0.270 122 Q C -0.637 174.911 176.000 -0.753 0.000 1.058 122 Q CA -0.868 54.630 55.803 -0.508 0.000 0.802 122 Q CB 2.176 30.757 28.738 -0.262 0.000 1.303 122 Q HN 0.813 nan 8.270 nan 0.000 0.444 123 S N 1.050 115.917 115.700 -1.388 0.000 2.561 123 S HA 0.138 4.608 4.470 -0.000 0.000 0.294 123 S C 0.138 174.568 174.600 -0.284 0.000 1.294 123 S CA -0.266 57.537 58.200 -0.661 0.000 1.055 123 S CB 0.284 63.261 63.200 -0.371 0.000 0.819 123 S HN 0.608 nan 8.310 nan 0.000 0.503 124 S N 0.138 115.745 115.700 -0.156 0.000 2.667 124 S HA 0.770 5.240 4.470 -0.000 0.000 0.292 124 S C 1.007 175.550 174.600 -0.096 0.000 1.126 124 S CA -0.367 57.769 58.200 -0.107 0.000 0.881 124 S CB 0.888 64.040 63.200 -0.079 0.000 1.132 124 S HN 0.965 nan 8.310 nan 0.000 0.492 125 E N 0.678 120.830 120.200 -0.079 0.000 2.171 125 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 125 E C 2.130 178.662 176.600 -0.114 0.000 0.997 125 E CA 2.217 58.569 56.400 -0.080 0.000 0.810 125 E CB -1.392 28.274 29.700 -0.056 0.000 0.738 125 E HN 1.045 nan 8.360 nan 0.000 0.467 126 A N 0.866 123.616 122.820 -0.116 0.000 1.873 126 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 126 A C 2.830 180.186 177.584 -0.380 0.000 1.186 126 A CA 3.016 54.962 52.037 -0.153 0.000 0.616 126 A CB -1.034 17.929 19.000 -0.062 0.000 0.823 126 A HN 0.746 nan 8.150 nan 0.000 0.442 127 T N -1.681 112.650 114.554 -0.371 0.000 2.684 127 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 127 T C 1.939 176.254 174.700 -0.640 0.000 1.036 127 T CA 1.391 63.094 62.100 -0.663 0.000 1.148 127 T CB -0.537 68.214 68.868 -0.195 0.000 0.863 127 T HN 0.480 nan 8.240 nan 0.000 0.436 128 R N 1.622 121.971 120.500 -0.251 0.000 2.174 128 R HA -0.150 4.190 4.340 -0.000 0.000 0.253 128 R C 3.074 179.252 176.300 -0.204 0.000 1.165 128 R CA 2.202 58.214 56.100 -0.146 0.000 0.984 128 R CB -0.765 29.476 30.300 -0.099 0.000 0.873 128 R HN 0.703 nan 8.270 nan 0.000 0.456 129 K N 1.057 121.279 120.400 -0.298 0.000 2.103 129 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 129 K C 1.792 178.348 176.600 -0.074 0.000 1.048 129 K CA 1.984 58.164 56.287 -0.178 0.000 0.930 129 K CB -0.976 31.449 32.500 -0.125 0.000 0.716 129 K HN 0.704 nan 8.250 nan 0.000 0.444 130 Y N -5.689 114.657 120.300 0.076 0.000 2.498 130 Y HA 0.451 5.001 4.550 -0.000 0.000 0.259 130 Y C 0.922 176.992 175.900 0.283 0.000 1.086 130 Y CA -1.187 56.999 58.100 0.142 0.000 1.287 130 Y CB 0.348 38.899 38.460 0.151 0.000 1.146 130 Y HN 0.190 nan 8.280 nan 0.000 0.523 131 W N 4.040 125.428 121.300 0.146 0.000 2.563 131 W HA 0.524 5.184 4.660 -0.000 0.000 0.301 131 W C -3.132 173.485 176.519 0.165 0.000 1.006 131 W CA -2.824 54.703 57.345 0.302 0.000 1.382 131 W CB 1.818 31.674 29.460 0.659 0.000 1.262 131 W HN -0.238 nan 8.180 nan 0.000 0.403 132 P HA 0.161 nan 4.420 nan 0.000 0.214 132 P C -0.992 175.868 177.300 -0.734 0.000 1.826 132 P CA 0.522 63.389 63.100 -0.389 0.000 0.977 132 P CB 0.042 31.501 31.700 -0.401 0.000 1.930 133 H N -0.516 118.465 119.070 -0.149 0.000 2.961 133 H HA 0.307 4.863 4.556 -0.000 0.000 0.371 133 H C -0.595 174.933 175.328 0.333 0.000 1.190 133 H CA -0.675 55.378 56.048 0.008 0.000 1.138 133 H CB 1.862 31.518 29.762 -0.177 0.000 1.816 133 H HN 0.050 nan 8.280 nan 0.000 0.551 134 D N 1.948 122.608 120.400 0.434 0.000 2.255 134 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 134 D C -0.021 176.660 176.300 0.634 0.000 1.078 134 D CA 0.261 54.471 54.000 0.349 0.000 0.896 134 D CB 0.958 41.872 40.800 0.189 0.000 1.194 134 D HN 0.340 nan 8.370 nan 0.000 0.429 135 F N -2.027 118.185 119.950 0.436 0.000 2.741 135 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 135 F C -1.365 174.595 175.800 0.268 0.000 1.149 135 F CA -0.936 57.371 58.000 0.513 0.000 0.930 135 F CB 1.173 40.653 39.000 0.800 0.000 1.312 135 F HN 0.001 nan 8.300 nan 0.000 0.450 136 T N 3.484 118.354 114.554 0.528 0.000 2.890 136 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 136 T C -1.155 173.746 174.700 0.335 0.000 0.993 136 T CA -0.371 61.912 62.100 0.305 0.000 0.979 136 T CB 1.205 70.143 68.868 0.117 0.000 0.967 136 T HN 0.766 nan 8.240 nan 0.000 0.441 137 L N 4.731 126.031 121.223 0.127 0.000 2.272 137 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 137 L C -0.912 175.927 176.870 -0.051 0.000 1.032 137 L CA -0.786 53.935 54.840 -0.199 0.000 0.810 137 L CB 0.830 42.442 42.059 -0.745 0.000 1.205 137 L HN 0.496 nan 8.230 nan 0.000 0.422 138 L N 4.063 125.350 121.223 0.107 0.000 2.334 138 L HA 0.739 5.079 4.340 -0.000 0.000 0.273 138 L C -0.181 176.857 176.870 0.280 0.000 1.013 138 L CA -0.554 54.426 54.840 0.235 0.000 0.816 138 L CB 1.930 44.100 42.059 0.185 0.000 1.278 138 L HN 0.634 nan 8.230 nan 0.000 0.431 139 A N 2.804 125.847 122.820 0.371 0.000 2.457 139 A HA 0.633 4.953 4.320 -0.000 0.000 0.283 139 A C -0.772 176.864 177.584 0.086 0.000 1.166 139 A CA -0.661 51.455 52.037 0.131 0.000 0.740 139 A CB 0.652 19.730 19.000 0.128 0.000 1.181 139 A HN 0.734 nan 8.150 nan 0.000 0.446 140 R N 1.337 121.761 120.500 -0.126 0.000 2.407 140 R HA 0.690 5.030 4.340 -0.000 0.000 0.303 140 R C -1.536 174.604 176.300 -0.267 0.000 0.981 140 R CA -0.223 55.849 56.100 -0.048 0.000 0.905 140 R CB 1.251 31.544 30.300 -0.011 0.000 1.099 140 R HN 0.533 nan 8.270 nan 0.000 0.459 141 F N 1.077 121.086 119.950 0.098 0.000 2.551 141 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 141 F C 0.035 175.871 175.800 0.059 0.000 1.089 141 F CA -1.000 57.066 58.000 0.110 0.000 0.915 141 F CB 1.927 41.096 39.000 0.282 0.000 1.186 141 F HN 0.149 nan 8.300 nan 0.000 0.456 142 K N 2.725 123.228 120.400 0.172 0.000 2.413 142 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 142 K C -1.378 175.252 176.600 0.050 0.000 0.946 142 K CA -0.974 55.376 56.287 0.105 0.000 0.823 142 K CB 2.560 35.085 32.500 0.042 0.000 1.109 142 K HN 0.472 nan 8.250 nan 0.000 0.427 143 V N -0.591 119.372 119.914 0.082 0.000 2.409 143 V HA 0.927 5.047 4.120 -0.000 0.000 0.291 143 V C -0.000 176.175 176.094 0.135 0.000 1.020 143 V CA -0.101 62.230 62.300 0.052 0.000 0.848 143 V CB 0.989 32.910 31.823 0.162 0.000 0.990 143 V HN 0.949 nan 8.190 nan 0.000 0.430 144 G N 3.303 112.256 108.800 0.255 0.000 3.046 144 G HA2 0.528 4.488 3.960 -0.000 0.000 0.137 144 G HA3 0.528 4.488 3.960 -0.000 0.000 0.137 144 G C 0.533 175.686 174.900 0.423 0.000 1.207 144 G CA 0.318 45.566 45.100 0.247 0.000 1.218 144 G HN 1.011 nan 8.290 nan 0.000 0.625 145 K N -0.454 120.119 120.400 0.287 0.000 2.366 145 K HA 0.443 4.763 4.320 -0.000 0.000 0.198 145 K C 1.401 178.270 176.600 0.448 0.000 1.044 145 K CA 2.001 58.460 56.287 0.288 0.000 0.973 145 K CB -0.694 31.900 32.500 0.157 0.000 0.767 145 K HN 1.307 nan 8.250 nan 0.000 0.475 146 T N -4.476 110.295 114.554 0.361 0.000 2.883 146 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 146 T C -0.457 174.083 174.700 -0.267 0.000 1.041 146 T CA -0.373 61.858 62.100 0.218 0.000 1.007 146 T CB 1.491 70.407 68.868 0.079 0.000 1.220 146 T HN 0.413 nan 8.240 nan 0.000 0.552 147 C N 0.842 119.730 119.300 -0.688 0.000 2.446 147 C HA 0.722 5.182 4.460 -0.000 0.000 0.329 147 C C -0.871 173.910 174.990 -0.349 0.000 1.166 147 C CA -0.261 58.270 59.018 -0.812 0.000 1.341 147 C CB -0.037 26.711 27.740 -1.653 0.000 1.970 147 C HN 1.052 nan 8.230 nan 0.000 0.452 148 E N 4.063 124.153 120.200 -0.183 0.000 2.176 148 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 148 E C -1.163 175.377 176.600 -0.100 0.000 0.893 148 E CA -0.290 56.048 56.400 -0.103 0.000 0.761 148 E CB 1.447 31.109 29.700 -0.064 0.000 1.133 148 E HN 0.703 nan 8.360 nan 0.000 0.409 149 I N 2.980 123.466 120.570 -0.140 0.000 2.447 149 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 149 I C -0.617 175.361 176.117 -0.232 0.000 1.023 149 I CA -0.398 60.721 61.300 -0.302 0.000 1.083 149 I CB 1.887 39.747 38.000 -0.233 0.000 1.245 149 I HN 0.425 nan 8.210 nan 0.000 0.434 150 E N 6.967 126.987 120.200 -0.300 0.000 2.218 150 E HA 0.485 4.835 4.350 -0.000 0.000 0.263 150 E C -1.603 174.915 176.600 -0.137 0.000 0.879 150 E CA -0.614 55.700 56.400 -0.143 0.000 0.762 150 E CB 1.675 31.333 29.700 -0.071 0.000 1.166 150 E HN 0.538 nan 8.360 nan 0.000 0.415 151 L N 3.891 125.077 121.223 -0.062 0.000 2.292 151 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 151 L C -0.344 176.517 176.870 -0.014 0.000 1.065 151 L CA -0.186 54.633 54.840 -0.035 0.000 0.806 151 L CB 1.344 43.387 42.059 -0.026 0.000 1.175 151 L HN 0.666 nan 8.230 nan 0.000 0.431 152 E N 3.181 123.364 120.200 -0.028 0.000 2.283 152 E HA 0.490 4.840 4.350 -0.000 0.000 0.258 152 E C -1.393 175.144 176.600 -0.104 0.000 0.893 152 E CA -0.610 55.746 56.400 -0.074 0.000 0.798 152 E CB 1.897 31.585 29.700 -0.021 0.000 1.242 152 E HN 0.650 nan 8.360 nan 0.000 0.414 153 A N 5.014 127.765 122.820 -0.115 0.000 2.276 153 A HA 0.446 4.766 4.320 -0.000 0.000 0.316 153 A C -0.895 176.664 177.584 -0.041 0.000 1.229 153 A CA -0.539 51.521 52.037 0.039 0.000 0.851 153 A CB 0.472 19.691 19.000 0.365 0.000 1.165 153 A HN 0.645 nan 8.150 nan 0.000 0.513 154 H N 1.466 120.676 119.070 0.232 0.000 2.459 154 H HA 0.660 5.216 4.556 -0.000 0.000 0.332 154 H C 0.616 176.029 175.328 0.142 0.000 1.094 154 H CA 0.555 56.676 56.048 0.122 0.000 1.224 154 H CB 1.782 31.596 29.762 0.088 0.000 1.449 154 H HN 1.129 nan 8.280 nan 0.000 0.484 155 G N 1.862 110.594 108.800 -0.113 0.000 2.398 155 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.251 155 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.251 155 G C -1.404 173.151 174.900 -0.575 0.000 1.277 155 G CA -0.663 44.264 45.100 -0.288 0.000 0.927 155 G HN 0.422 nan 8.290 nan 0.000 0.477 156 E N 0.360 120.232 120.200 -0.546 0.000 2.460 156 E HA 0.590 4.940 4.350 -0.000 0.000 0.249 156 E C -1.495 174.974 176.600 -0.218 0.000 0.962 156 E CA -0.354 55.853 56.400 -0.321 0.000 0.787 156 E CB 1.319 30.971 29.700 -0.080 0.000 1.341 156 E HN 0.662 nan 8.360 nan 0.000 0.407 157 F N -0.286 119.668 119.950 0.007 0.000 2.900 157 F HA 0.673 5.200 4.527 -0.000 0.000 0.321 157 F C -1.599 174.177 175.800 -0.039 0.000 1.160 157 F CA -1.608 56.332 58.000 -0.100 0.000 0.890 157 F CB 0.375 39.217 39.000 -0.263 0.000 1.334 157 F HN 0.127 nan 8.300 nan 0.000 0.459 158 A N 0.940 123.922 122.820 0.270 0.000 2.288 158 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 158 A C -0.300 177.361 177.584 0.128 0.000 1.217 158 A CA 0.037 52.176 52.037 0.170 0.000 0.840 158 A CB 0.468 19.529 19.000 0.100 0.000 1.179 158 A HN 1.284 nan 8.150 nan 0.000 0.504 159 T N -1.149 113.436 114.554 0.051 0.000 2.888 159 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 159 T C -0.267 174.405 174.700 -0.047 0.000 1.063 159 T CA -0.688 61.342 62.100 -0.117 0.000 1.010 159 T CB 1.874 70.538 68.868 -0.339 0.000 1.214 159 T HN 0.558 nan 8.240 nan 0.000 0.533 160 T N 0.871 115.388 114.554 -0.062 0.000 2.893 160 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 160 T C -0.980 173.741 174.700 0.036 0.000 1.027 160 T CA -0.363 61.781 62.100 0.074 0.000 0.988 160 T CB 1.161 70.151 68.868 0.204 0.000 1.043 160 T HN 1.183 nan 8.240 nan 0.000 0.461 161 S N 1.733 117.496 115.700 0.106 0.000 2.656 161 S HA 0.963 5.433 4.470 -0.000 0.000 0.273 161 S C -1.365 173.240 174.600 0.008 0.000 1.168 161 S CA -0.739 57.526 58.200 0.108 0.000 0.817 161 S CB 1.562 64.873 63.200 0.186 0.000 1.146 161 S HN 1.235 nan 8.310 nan 0.000 0.475 162 A N 0.357 123.202 122.820 0.041 0.000 2.589 162 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 162 A C -1.762 175.828 177.584 0.010 0.000 1.062 162 A CA -0.792 51.206 52.037 -0.064 0.000 0.686 162 A CB 1.030 19.966 19.000 -0.106 0.000 1.282 162 A HN 0.879 nan 8.150 nan 0.000 0.404 163 L N 3.032 124.251 121.223 -0.007 0.000 2.264 163 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 163 L C 0.273 177.152 176.870 0.014 0.000 1.039 163 L CA -0.546 54.295 54.840 0.002 0.000 0.829 163 L CB 0.956 43.014 42.059 -0.001 0.000 1.211 163 L HN 0.874 nan 8.230 nan 0.000 0.427 164 H N 3.078 122.101 119.070 -0.079 0.000 2.768 164 H HA 0.213 4.769 4.556 -0.000 0.000 0.228 164 H C -0.283 174.983 175.328 -0.104 0.000 1.812 164 H CA -0.263 55.733 56.048 -0.086 0.000 1.273 164 H CB 0.156 29.840 29.762 -0.130 0.000 1.631 164 H HN 0.480 nan 8.280 nan 0.000 0.526 165 S N 1.955 117.635 115.700 -0.032 0.000 2.516 165 S HA 0.032 4.502 4.470 -0.000 0.000 0.282 165 S C -0.378 174.032 174.600 -0.317 0.000 1.286 165 S CA -0.132 57.942 58.200 -0.209 0.000 1.066 165 S CB 0.044 63.007 63.200 -0.394 0.000 0.884 165 S HN 0.340 nan 8.310 nan 0.000 0.491 166 Y N 2.672 122.821 120.300 -0.252 0.000 2.404 166 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 166 Y C -0.133 175.622 175.900 -0.241 0.000 0.970 166 Y CA -0.626 57.405 58.100 -0.115 0.000 1.180 166 Y CB 0.127 38.578 38.460 -0.015 0.000 1.138 166 Y HN 0.513 nan 8.280 nan 0.000 0.510 167 F N 2.172 122.295 119.950 0.289 0.000 2.408 167 F HA 0.220 4.747 4.527 -0.000 0.000 0.344 167 F C 0.599 176.553 175.800 0.256 0.000 1.112 167 F CA -0.953 57.188 58.000 0.235 0.000 1.096 167 F CB 0.750 39.824 39.000 0.123 0.000 1.129 167 F HN 0.435 nan 8.300 nan 0.000 0.486 168 N N 2.885 121.852 118.700 0.446 0.000 2.468 168 N HA 0.346 5.086 4.740 -0.000 0.000 0.265 168 N C -1.189 174.462 175.510 0.235 0.000 1.199 168 N CA -0.104 53.171 53.050 0.376 0.000 0.928 168 N CB 0.663 39.337 38.487 0.312 0.000 1.059 168 N HN 0.449 nan 8.380 nan 0.000 0.467 169 V N 0.707 120.718 119.914 0.162 0.000 3.007 169 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 169 V C 1.179 177.301 176.094 0.047 0.000 1.120 169 V CA -0.495 61.847 62.300 0.070 0.000 0.980 169 V CB 1.288 33.114 31.823 0.005 0.000 1.033 169 V HN 0.539 nan 8.190 nan 0.000 0.429 170 G N 1.144 109.958 108.800 0.024 0.000 2.402 170 G HA2 0.076 4.036 3.960 -0.000 0.000 0.216 170 G HA3 0.076 4.036 3.960 -0.000 0.000 0.216 170 G C 0.168 175.059 174.900 -0.014 0.000 1.162 170 G CA 1.430 46.538 45.100 0.014 0.000 0.777 170 G HN 1.074 nan 8.290 nan 0.000 0.539 171 D N -1.918 118.461 120.400 -0.035 0.000 2.738 171 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 171 D C 0.658 176.911 176.300 -0.079 0.000 1.345 171 D CA -0.798 53.161 54.000 -0.067 0.000 0.943 171 D CB 0.930 41.703 40.800 -0.045 0.000 1.514 171 D HN -0.110 nan 8.370 nan 0.000 0.585 172 I N 3.853 124.339 120.570 -0.139 0.000 2.315 172 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 172 I C 1.958 178.057 176.117 -0.030 0.000 1.125 172 I CA 2.085 63.311 61.300 -0.124 0.000 1.392 172 I CB -0.079 37.800 38.000 -0.203 0.000 1.065 172 I HN 0.583 nan 8.210 nan 0.000 0.424 173 A N -0.449 122.354 122.820 -0.028 0.000 2.121 173 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 173 A C 1.724 179.313 177.584 0.008 0.000 1.154 173 A CA 1.500 53.539 52.037 0.003 0.000 0.679 173 A CB -0.675 18.325 19.000 -0.001 0.000 0.795 173 A HN 0.514 nan 8.150 nan 0.000 0.458 174 N N -0.666 118.035 118.700 0.002 0.000 2.279 174 N HA 0.241 4.981 4.740 -0.000 0.000 0.226 174 N C -0.955 174.572 175.510 0.028 0.000 1.126 174 N CA 0.162 53.218 53.050 0.010 0.000 0.846 174 N CB 0.730 39.218 38.487 0.002 0.000 1.050 174 N HN 0.121 nan 8.380 nan 0.000 0.502 175 V N 1.329 121.272 119.914 0.048 0.000 2.417 175 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 175 V C -0.111 176.066 176.094 0.139 0.000 1.024 175 V CA -0.842 61.510 62.300 0.087 0.000 0.861 175 V CB 1.565 33.424 31.823 0.059 0.000 0.985 175 V HN 0.151 nan 8.190 nan 0.000 0.436 176 K N 3.582 124.067 120.400 0.141 0.000 2.267 176 K HA 0.900 5.220 4.320 -0.000 0.000 0.246 176 K C -1.528 175.212 176.600 0.233 0.000 0.954 176 K CA -0.949 55.423 56.287 0.143 0.000 0.824 176 K CB 2.530 35.042 32.500 0.021 0.000 1.167 176 K HN 0.254 nan 8.250 nan 0.000 0.431 177 V N 2.031 122.072 119.914 0.211 0.000 2.407 177 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 177 V C -0.479 175.664 176.094 0.081 0.000 1.018 177 V CA -0.573 61.832 62.300 0.175 0.000 0.842 177 V CB 1.267 33.226 31.823 0.227 0.000 0.996 177 V HN 1.012 nan 8.190 nan 0.000 0.426 178 S N 2.800 118.569 115.700 0.116 0.000 2.718 178 S HA 0.867 5.337 4.470 -0.000 0.000 0.300 178 S C 0.819 175.411 174.600 -0.012 0.000 1.117 178 S CA 0.075 58.309 58.200 0.056 0.000 1.002 178 S CB 1.809 65.106 63.200 0.162 0.000 1.092 178 S HN 2.118 nan 8.310 nan 0.000 0.542 179 G N -0.307 108.472 108.800 -0.034 0.000 2.144 179 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 179 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 179 G C 0.281 175.129 174.900 -0.087 0.000 0.988 179 G CA 0.156 45.232 45.100 -0.040 0.000 0.659 179 G HN 0.728 nan 8.290 nan 0.000 0.522 180 L N 0.324 121.445 121.223 -0.170 0.000 2.591 180 L HA 0.485 4.825 4.340 -0.000 0.000 0.228 180 L C 1.821 178.597 176.870 -0.156 0.000 1.133 180 L CA 0.856 55.495 54.840 -0.336 0.000 0.880 180 L CB -0.227 41.343 42.059 -0.815 0.000 1.033 180 L HN 1.107 nan 8.230 nan 0.000 0.450 181 G N 0.956 109.734 108.800 -0.038 0.000 2.445 181 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.212 181 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.212 181 G C -0.364 174.594 174.900 0.096 0.000 1.217 181 G CA 0.099 45.227 45.100 0.047 0.000 1.002 181 G HN 0.297 nan 8.290 nan 0.000 0.574 182 D N -0.099 120.379 120.400 0.131 0.000 3.094 182 D HA 0.254 4.894 4.640 -0.000 0.000 0.267 182 D C 1.180 177.613 176.300 0.222 0.000 1.542 182 D CA 0.090 54.177 54.000 0.144 0.000 1.157 182 D CB -0.168 40.678 40.800 0.077 0.000 1.098 182 D HN 0.647 nan 8.370 nan 0.000 0.340 183 R N 0.031 120.615 120.500 0.139 0.000 2.543 183 R HA 0.489 4.829 4.340 -0.000 0.000 0.277 183 R C -0.695 175.708 176.300 0.171 0.000 1.074 183 R CA -0.186 55.948 56.100 0.056 0.000 1.076 183 R CB 0.355 30.645 30.300 -0.017 0.000 0.993 183 R HN 0.321 nan 8.270 nan 0.000 0.459 184 F N -0.865 119.070 119.950 -0.025 0.000 2.668 184 F HA 0.590 5.117 4.527 -0.000 0.000 0.309 184 F C -1.154 174.552 175.800 -0.155 0.000 1.117 184 F CA -1.498 56.398 58.000 -0.173 0.000 0.951 184 F CB 0.988 39.725 39.000 -0.438 0.000 1.323 184 F HN 0.164 nan 8.300 nan 0.000 0.451 185 I N 1.823 122.393 120.570 0.000 0.000 2.377 185 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 185 I C -0.896 175.303 176.117 0.136 0.000 0.987 185 I CA -0.478 60.812 61.300 -0.017 0.000 1.185 185 I CB 1.449 39.439 38.000 -0.017 0.000 1.341 185 I HN 0.567 nan 8.210 nan 0.000 0.455 186 D N 5.059 125.539 120.400 0.133 0.000 2.467 186 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 186 D C 0.873 177.233 176.300 0.099 0.000 1.103 186 D CA -0.158 53.953 54.000 0.185 0.000 0.886 186 D CB 1.063 42.017 40.800 0.256 0.000 1.025 186 D HN 0.180 nan 8.370 nan 0.000 0.514 187 K N 1.723 122.179 120.400 0.094 0.000 2.147 187 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 187 K C 1.988 178.636 176.600 0.079 0.000 1.049 187 K CA 0.835 57.169 56.287 0.077 0.000 0.936 187 K CB -0.300 32.249 32.500 0.082 0.000 0.722 187 K HN 0.464 nan 8.250 nan 0.000 0.446 188 V N 1.679 121.652 119.914 0.097 0.000 2.548 188 V HA -0.051 4.069 4.120 -0.000 0.000 0.249 188 V C 0.805 176.936 176.094 0.061 0.000 1.055 188 V CA 1.175 63.527 62.300 0.086 0.000 1.065 188 V CB -0.340 31.537 31.823 0.090 0.000 0.681 188 V HN 0.474 nan 8.190 nan 0.000 0.462 189 N N 1.096 119.833 118.700 0.062 0.000 3.040 189 N HA 0.156 4.896 4.740 -0.000 0.000 0.305 189 N C -0.620 174.909 175.510 0.031 0.000 1.611 189 N CA 0.025 53.102 53.050 0.046 0.000 1.049 189 N CB 0.664 39.183 38.487 0.053 0.000 1.342 189 N HN 0.321 nan 8.380 nan 0.000 0.497 190 D N 0.625 121.040 120.400 0.025 0.000 2.945 190 D HA -0.237 4.403 4.640 -0.000 0.000 0.225 190 D C 0.566 176.870 176.300 0.006 0.000 1.158 190 D CA 1.013 55.020 54.000 0.012 0.000 0.805 190 D CB -1.166 39.638 40.800 0.006 0.000 1.098 190 D HN 0.608 nan 8.370 nan 0.000 0.426 191 A N -1.113 121.716 122.820 0.014 0.000 2.847 191 A HA -0.351 3.969 4.320 -0.000 0.000 0.263 191 A C 0.672 178.243 177.584 -0.022 0.000 1.391 191 A CA 2.011 54.051 52.037 0.005 0.000 0.866 191 A CB -1.666 17.334 19.000 0.001 0.000 1.057 191 A HN 0.440 nan 8.150 nan 0.000 0.673 192 K N 0.389 120.776 120.400 -0.022 0.000 2.485 192 K HA 0.203 4.523 4.320 -0.000 0.000 0.277 192 K C 0.472 176.994 176.600 -0.130 0.000 0.990 192 K CA 0.662 56.915 56.287 -0.057 0.000 0.994 192 K CB 0.336 32.813 32.500 -0.038 0.000 0.906 192 K HN 0.598 nan 8.250 nan 0.000 0.488 193 E N 1.271 121.369 120.200 -0.169 0.000 2.227 193 E HA 0.343 4.693 4.350 -0.000 0.000 0.282 193 E C -0.492 175.860 176.600 -0.414 0.000 1.015 193 E CA -0.637 55.587 56.400 -0.292 0.000 0.823 193 E CB 0.999 30.574 29.700 -0.208 0.000 1.081 193 E HN 0.671 nan 8.360 nan 0.000 0.396 194 G N 1.610 109.895 108.800 -0.858 0.000 2.658 194 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 194 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 194 G C -1.383 173.027 174.900 -0.816 0.000 1.320 194 G CA -0.566 43.983 45.100 -0.919 0.000 0.933 194 G HN 0.417 nan 8.290 nan 0.000 0.476 195 V N 1.017 120.816 119.914 -0.192 0.000 2.488 195 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 195 V C -0.069 176.159 176.094 0.223 0.000 1.027 195 V CA -0.516 61.805 62.300 0.035 0.000 0.862 195 V CB 1.172 32.984 31.823 -0.018 0.000 1.008 195 V HN 0.614 nan 8.190 nan 0.000 0.428 196 L N 3.752 125.167 121.223 0.320 0.000 2.417 196 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 196 L C 1.367 178.303 176.870 0.111 0.000 1.158 196 L CA 0.054 55.017 54.840 0.205 0.000 0.819 196 L CB 1.417 43.587 42.059 0.185 0.000 1.112 196 L HN 0.849 nan 8.230 nan 0.000 0.458 197 T N -4.206 110.388 114.554 0.065 0.000 3.040 197 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 197 T C 0.292 175.006 174.700 0.023 0.000 1.005 197 T CA 0.113 62.236 62.100 0.038 0.000 0.906 197 T CB 0.012 68.896 68.868 0.027 0.000 1.082 197 T HN 0.740 nan 8.240 nan 0.000 0.531 198 D N -0.224 120.187 120.400 0.019 0.000 2.615 198 D HA 0.219 4.859 4.640 -0.000 0.000 0.274 198 D C 1.396 177.690 176.300 -0.009 0.000 1.512 198 D CA 0.109 54.109 54.000 0.001 0.000 0.803 198 D CB -0.464 40.328 40.800 -0.013 0.000 1.182 198 D HN 0.378 nan 8.370 nan 0.000 0.473 199 G N 0.867 109.665 108.800 -0.002 0.000 2.166 199 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 199 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 199 G C 0.067 174.918 174.900 -0.082 0.000 0.986 199 G CA 0.638 45.715 45.100 -0.038 0.000 0.683 199 G HN 0.501 nan 8.290 nan 0.000 0.527 200 I N 0.209 120.739 120.570 -0.068 0.000 2.362 200 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 200 I C 0.014 176.057 176.117 -0.123 0.000 0.994 200 I CA -0.833 60.418 61.300 -0.083 0.000 1.158 200 I CB 1.849 39.808 38.000 -0.069 0.000 1.315 200 I HN 0.093 nan 8.210 nan 0.000 0.451 201 Q N 5.222 124.921 119.800 -0.169 0.000 2.337 201 Q HA 0.555 4.895 4.340 -0.000 0.000 0.266 201 Q C -0.575 175.192 176.000 -0.388 0.000 1.023 201 Q CA -0.522 55.091 55.803 -0.318 0.000 0.829 201 Q CB 1.829 30.322 28.738 -0.408 0.000 1.306 201 Q HN 0.758 nan 8.270 nan 0.000 0.449 202 T N -0.373 113.903 114.554 -0.464 0.000 2.938 202 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 202 T C -0.457 173.866 174.700 -0.629 0.000 1.028 202 T CA -0.560 61.330 62.100 -0.350 0.000 1.005 202 T CB 0.690 69.485 68.868 -0.123 0.000 1.157 202 T HN 0.428 nan 8.240 nan 0.000 0.550 203 F N 1.117 121.030 119.950 -0.060 0.000 2.593 203 F HA 0.349 4.876 4.527 -0.000 0.000 0.336 203 F C -1.694 174.065 175.800 -0.069 0.000 1.491 203 F CA -1.939 56.013 58.000 -0.080 0.000 1.114 203 F CB 1.459 40.390 39.000 -0.114 0.000 1.468 203 F HN 0.431 nan 8.300 nan 0.000 0.579 204 P HA -0.000 nan 4.420 nan 0.000 0.230 204 P C -0.083 177.229 177.300 0.020 0.000 1.158 204 P CA 1.248 64.362 63.100 0.022 0.000 0.769 204 P CB 0.874 32.567 31.700 -0.013 0.000 0.807 205 D N -1.909 118.494 120.400 0.006 0.000 2.827 205 D HA 0.100 4.740 4.640 -0.000 0.000 0.336 205 D C -1.006 175.261 176.300 -0.054 0.000 1.374 205 D CA -0.865 53.108 54.000 -0.045 0.000 0.794 205 D CB 0.592 41.364 40.800 -0.046 0.000 1.364 205 D HN -0.276 nan 8.370 nan 0.000 0.464 206 R N 0.397 120.840 120.500 -0.094 0.000 2.486 206 R HA 0.253 4.593 4.340 -0.000 0.000 0.304 206 R C -0.868 175.435 176.300 0.005 0.000 0.913 206 R CA 1.041 57.096 56.100 -0.074 0.000 1.124 206 R CB -0.247 30.029 30.300 -0.040 0.000 0.891 206 R HN 0.303 nan 8.270 nan 0.000 0.410 207 T N 4.224 118.805 114.554 0.045 0.000 2.991 207 T HA 0.222 4.572 4.350 -0.000 0.000 0.303 207 T C -1.599 173.264 174.700 0.271 0.000 1.015 207 T CA -0.689 61.484 62.100 0.122 0.000 1.007 207 T CB 1.503 70.472 68.868 0.167 0.000 1.034 207 T HN 0.551 nan 8.240 nan 0.000 0.446 208 D N 2.462 123.015 120.400 0.256 0.000 2.365 208 D HA 0.324 4.964 4.640 -0.000 0.000 0.235 208 D C -0.825 175.577 176.300 0.170 0.000 1.368 208 D CA -0.416 53.804 54.000 0.367 0.000 1.001 208 D CB 0.990 42.027 40.800 0.395 0.000 1.364 208 D HN 0.427 nan 8.370 nan 0.000 0.577 209 R N 1.657 122.217 120.500 0.100 0.000 2.604 209 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 209 R C -1.090 175.085 176.300 -0.208 0.000 1.020 209 R CA -0.921 55.099 56.100 -0.134 0.000 0.899 209 R CB 2.535 32.539 30.300 -0.494 0.000 1.205 209 R HN 0.030 nan 8.270 nan 0.000 0.450 210 V N 3.545 123.335 119.914 -0.207 0.000 2.357 210 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 210 V C -1.007 174.972 176.094 -0.193 0.000 1.018 210 V CA -0.773 61.464 62.300 -0.106 0.000 0.841 210 V CB 0.828 32.659 31.823 0.014 0.000 0.991 210 V HN 0.598 nan 8.190 nan 0.000 0.437 211 Y N 4.628 124.981 120.300 0.089 0.000 2.383 211 Y HA 0.376 4.926 4.550 -0.000 0.000 0.344 211 Y C 1.161 177.083 175.900 0.038 0.000 0.986 211 Y CA -0.592 57.570 58.100 0.103 0.000 1.175 211 Y CB 1.226 39.724 38.460 0.062 0.000 1.152 211 Y HN 0.524 nan 8.280 nan 0.000 0.511 212 L N 2.225 123.528 121.223 0.134 0.000 2.552 212 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 212 L C 0.445 177.332 176.870 0.028 0.000 1.146 212 L CA 0.953 55.818 54.840 0.042 0.000 0.858 212 L CB -0.165 41.901 42.059 0.011 0.000 0.969 212 L HN 0.694 nan 8.230 nan 0.000 0.451 213 N N -0.832 117.915 118.700 0.079 0.000 2.577 213 N HA 0.136 4.876 4.740 -0.000 0.000 0.285 213 N C -2.603 172.942 175.510 0.058 0.000 1.658 213 N CA -0.645 52.435 53.050 0.050 0.000 0.865 213 N CB 1.136 39.657 38.487 0.057 0.000 1.419 213 N HN -0.019 nan 8.380 nan 0.000 0.495 214 P HA 0.189 nan 4.420 nan 0.000 0.279 214 P C -0.457 176.869 177.300 0.043 0.000 1.252 214 P CA -0.142 62.975 63.100 0.028 0.000 0.811 214 P CB 1.478 33.173 31.700 -0.008 0.000 1.035 215 E N 0.041 120.257 120.200 0.027 0.000 2.410 215 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 215 E C 1.267 177.916 176.600 0.082 0.000 1.194 215 E CA -0.397 56.028 56.400 0.042 0.000 0.955 215 E CB 0.291 30.002 29.700 0.017 0.000 0.988 215 E HN 0.451 nan 8.360 nan 0.000 0.461 216 A N 0.690 123.553 122.820 0.073 0.000 2.119 216 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 216 A C 0.788 178.370 177.584 -0.003 0.000 1.153 216 A CA 0.323 52.401 52.037 0.069 0.000 0.692 216 A CB 0.012 19.031 19.000 0.032 0.000 0.799 216 A HN 0.482 nan 8.150 nan 0.000 0.458 217 C N 1.007 120.299 119.300 -0.012 0.000 2.344 217 C HA 0.652 5.112 4.460 -0.000 0.000 0.326 217 C C -0.003 174.958 174.990 -0.048 0.000 1.201 217 C CA -0.819 58.143 59.018 -0.092 0.000 1.410 217 C CB -0.015 27.666 27.740 -0.098 0.000 2.070 217 C HN 0.362 nan 8.230 nan 0.000 0.445 218 S N 3.831 119.502 115.700 -0.048 0.000 2.562 218 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 218 S C -0.421 174.093 174.600 -0.144 0.000 1.281 218 S CA -0.548 57.624 58.200 -0.046 0.000 1.045 218 S CB 1.388 64.620 63.200 0.053 0.000 0.962 218 S HN 0.689 nan 8.310 nan 0.000 0.503 219 V N 3.823 123.651 119.914 -0.143 0.000 2.407 219 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 219 V C -0.249 175.656 176.094 -0.314 0.000 1.018 219 V CA -0.567 61.565 62.300 -0.280 0.000 0.842 219 V CB 0.976 32.594 31.823 -0.342 0.000 0.996 219 V HN 0.783 nan 8.190 nan 0.000 0.426 220 I N 4.994 125.366 120.570 -0.330 0.000 2.371 220 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 220 I C 0.048 175.987 176.117 -0.297 0.000 1.028 220 I CA -0.197 60.971 61.300 -0.219 0.000 1.345 220 I CB 0.423 38.284 38.000 -0.231 0.000 1.407 220 I HN 0.560 nan 8.210 nan 0.000 0.501 221 H N 4.976 124.025 119.070 -0.036 0.000 2.581 221 H HA 0.216 4.772 4.556 -0.000 0.000 0.308 221 H C -0.982 174.336 175.328 -0.018 0.000 1.040 221 H CA -0.559 55.473 56.048 -0.028 0.000 1.231 221 H CB 1.612 31.362 29.762 -0.020 0.000 1.396 221 H HN 0.466 nan 8.280 nan 0.000 0.467 222 D N 2.701 123.138 120.400 0.061 0.000 2.427 222 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 222 D C 0.721 177.043 176.300 0.036 0.000 1.076 222 D CA -0.424 53.597 54.000 0.036 0.000 0.849 222 D CB 1.134 41.941 40.800 0.012 0.000 1.052 222 D HN 0.613 nan 8.370 nan 0.000 0.515 223 A N 2.778 125.619 122.820 0.034 0.000 2.072 223 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 223 A C 1.852 179.443 177.584 0.011 0.000 1.156 223 A CA 0.846 52.898 52.037 0.023 0.000 0.701 223 A CB 0.094 19.103 19.000 0.016 0.000 0.816 223 A HN 0.540 nan 8.150 nan 0.000 0.458 224 T N -0.146 114.413 114.554 0.008 0.000 2.978 224 T HA 0.148 4.498 4.350 -0.000 0.000 0.262 224 T C 1.279 175.981 174.700 0.003 0.000 1.063 224 T CA 0.625 62.726 62.100 0.002 0.000 1.140 224 T CB -0.127 68.740 68.868 -0.002 0.000 0.886 224 T HN 0.308 nan 8.240 nan 0.000 0.470 225 L N 1.470 122.696 121.223 0.005 0.000 2.653 225 L HA 0.288 4.628 4.340 -0.000 0.000 0.231 225 L C 0.495 177.364 176.870 -0.001 0.000 1.153 225 L CA -0.234 54.607 54.840 0.002 0.000 0.933 225 L CB -0.552 41.511 42.059 0.006 0.000 1.175 225 L HN 0.250 nan 8.230 nan 0.000 0.473 226 N N 2.522 121.224 118.700 0.003 0.000 2.678 226 N HA -0.251 4.489 4.740 -0.000 0.000 0.268 226 N C -0.044 175.466 175.510 -0.001 0.000 1.010 226 N CA 0.799 53.851 53.050 0.004 0.000 0.784 226 N CB -0.263 38.224 38.487 0.000 0.000 0.905 226 N HN 0.650 nan 8.380 nan 0.000 0.552 227 R N -1.999 118.501 120.500 -0.000 0.000 2.733 227 R HA 0.720 5.060 4.340 -0.000 0.000 0.272 227 R C -1.465 174.818 176.300 -0.029 0.000 1.029 227 R CA -1.043 55.048 56.100 -0.015 0.000 0.888 227 R CB 1.026 31.312 30.300 -0.022 0.000 1.251 227 R HN 0.005 nan 8.270 nan 0.000 0.464 228 T N 1.244 115.761 114.554 -0.062 0.000 2.881 228 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 228 T C -0.950 173.662 174.700 -0.147 0.000 1.000 228 T CA -0.638 61.381 62.100 -0.135 0.000 0.978 228 T CB 0.906 69.695 68.868 -0.131 0.000 0.997 228 T HN 0.416 nan 8.240 nan 0.000 0.443 229 I N 3.381 123.822 120.570 -0.216 0.000 2.354 229 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 229 I C -0.517 175.430 176.117 -0.282 0.000 0.989 229 I CA -0.856 60.304 61.300 -0.233 0.000 1.188 229 I CB 1.600 39.402 38.000 -0.331 0.000 1.342 229 I HN 0.449 nan 8.210 nan 0.000 0.457 230 D N 6.124 126.402 120.400 -0.204 0.000 2.232 230 D HA 0.322 4.962 4.640 -0.000 0.000 0.242 230 D C -0.540 175.612 176.300 -0.247 0.000 1.093 230 D CA -0.062 53.813 54.000 -0.208 0.000 0.845 230 D CB 2.165 42.883 40.800 -0.136 0.000 1.124 230 D HN 0.034 nan 8.370 nan 0.000 0.467 231 V N 3.388 123.114 119.914 -0.313 0.000 2.304 231 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 231 V C 0.000 175.741 176.094 -0.590 0.000 1.018 231 V CA -0.763 61.306 62.300 -0.384 0.000 0.814 231 V CB 1.529 33.132 31.823 -0.367 0.000 1.021 231 V HN 0.254 nan 8.190 nan 0.000 0.440 232 V N 5.225 124.821 119.914 -0.531 0.000 2.407 232 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 232 V C -0.040 175.545 176.094 -0.848 0.000 1.037 232 V CA -0.643 61.293 62.300 -0.605 0.000 0.900 232 V CB 0.958 32.560 31.823 -0.367 0.000 0.983 232 V HN 0.758 nan 8.190 nan 0.000 0.459 233 H N 3.896 122.585 119.070 -0.635 0.000 2.458 233 H HA 0.620 5.176 4.556 -0.000 0.000 0.330 233 H C -0.934 173.870 175.328 -0.874 0.000 1.111 233 H CA -0.380 55.191 56.048 -0.795 0.000 1.245 233 H CB 1.493 30.551 29.762 -1.174 0.000 1.456 233 H HN 0.750 nan 8.280 nan 0.000 0.488 234 H N 1.204 120.166 119.070 -0.180 0.000 2.771 234 H HA 0.183 4.739 4.556 -0.000 0.000 0.361 234 H C -0.087 175.163 175.328 -0.131 0.000 1.108 234 H CA -0.551 55.369 56.048 -0.213 0.000 1.201 234 H CB 1.129 30.602 29.762 -0.483 0.000 1.681 234 H HN 0.765 nan 8.280 nan 0.000 0.534 235 H N -0.623 118.720 119.070 0.456 0.000 3.631 235 H HA -0.199 4.357 4.556 -0.000 0.000 0.202 235 H C 0.383 175.946 175.328 0.392 0.000 1.029 235 H CA 1.244 57.487 56.048 0.325 0.000 1.208 235 H CB -2.077 27.815 29.762 0.217 0.000 1.124 235 H HN 0.834 nan 8.280 nan 0.000 0.329 236 H N 0.083 119.295 119.070 0.237 0.000 2.546 236 H HA 0.397 4.953 4.556 -0.000 0.000 0.365 236 H C 1.193 176.453 175.328 -0.114 0.000 1.220 236 H CA -0.259 55.879 56.048 0.149 0.000 1.386 236 H CB 1.445 31.210 29.762 0.005 0.000 1.510 236 H HN 0.140 nan 8.280 nan 0.000 0.591 237 L N 0.656 121.545 121.223 -0.557 0.000 2.445 237 L HA 0.246 4.585 4.340 -0.000 0.000 0.207 237 L C -0.205 176.443 176.870 -0.371 0.000 1.053 237 L CA 0.664 55.078 54.840 -0.710 0.000 0.841 237 L CB -0.146 41.251 42.059 -1.104 0.000 1.074 237 L HN 0.723 nan 8.230 nan 0.000 0.479 238 N N -2.085 116.479 118.700 -0.227 0.000 2.457 238 N HA 0.622 5.362 4.740 -0.000 0.000 0.290 238 N C -1.443 174.024 175.510 -0.072 0.000 1.232 238 N CA -0.771 52.216 53.050 -0.105 0.000 0.852 238 N CB 2.221 40.635 38.487 -0.122 0.000 1.313 238 N HN -0.245 nan 8.380 nan 0.000 0.522 239 V N 0.701 120.588 119.914 -0.045 0.000 2.823 239 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 239 V C -0.802 175.372 176.094 0.135 0.000 1.072 239 V CA -0.714 61.522 62.300 -0.107 0.000 0.937 239 V CB 2.135 33.793 31.823 -0.275 0.000 1.013 239 V HN 0.347 nan 8.190 nan 0.000 0.430 240 V N 2.067 122.048 119.914 0.111 0.000 2.531 240 V HA 0.771 4.891 4.120 -0.000 0.000 0.301 240 V C 0.394 176.662 176.094 0.290 0.000 1.034 240 V CA -0.281 62.144 62.300 0.207 0.000 0.865 240 V CB 1.960 33.854 31.823 0.119 0.000 0.995 240 V HN 1.008 nan 8.190 nan 0.000 0.424 241 G N 3.170 112.262 108.800 0.487 0.000 2.379 241 G HA2 0.581 4.541 3.960 -0.000 0.000 0.327 241 G HA3 0.581 4.541 3.960 -0.000 0.000 0.327 241 G C -1.856 173.375 174.900 0.551 0.000 1.145 241 G CA -0.430 44.977 45.100 0.511 0.000 0.905 241 G HN 0.697 nan 8.290 nan 0.000 0.466 242 W N 2.712 124.095 121.300 0.138 0.000 3.259 242 W HA 0.580 5.239 4.660 -0.000 0.000 0.331 242 W C -1.454 175.020 176.519 -0.074 0.000 1.144 242 W CA -1.046 56.358 57.345 0.100 0.000 1.227 242 W CB 1.900 31.402 29.460 0.069 0.000 1.371 242 W HN 0.455 nan 8.180 nan 0.000 0.491 243 N N 7.094 125.395 118.700 -0.665 0.000 2.397 243 N HA 0.307 5.047 4.740 -0.000 0.000 0.291 243 N C -2.196 172.712 175.510 -1.004 0.000 1.065 243 N CA -1.542 50.911 53.050 -0.995 0.000 0.884 243 N CB 3.447 41.551 38.487 -0.637 0.000 1.551 243 N HN 0.190 nan 8.380 nan 0.000 0.487 244 P HA 0.098 nan 4.420 nan 0.000 0.229 244 P C 0.796 177.888 177.300 -0.346 0.000 1.160 244 P CA 0.821 63.575 63.100 -0.575 0.000 0.777 244 P CB 0.276 31.764 31.700 -0.353 0.000 0.814 245 G N 1.533 110.079 108.800 -0.424 0.000 2.806 245 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 245 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 245 G C -1.734 172.638 174.900 -0.880 0.000 1.387 245 G CA 0.050 44.782 45.100 -0.613 0.000 0.884 245 G HN 0.063 nan 8.290 nan 0.000 0.560 246 P HA -0.026 nan 4.420 nan 0.000 0.216 246 P C 2.117 179.235 177.300 -0.304 0.000 1.153 246 P CA 2.852 65.459 63.100 -0.822 0.000 0.844 246 P CB -0.294 31.101 31.700 -0.509 0.000 0.787 247 A N -0.381 122.316 122.820 -0.205 0.000 1.908 247 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 247 A C 2.224 179.783 177.584 -0.042 0.000 1.181 247 A CA 1.631 53.617 52.037 -0.086 0.000 0.627 247 A CB -1.626 17.340 19.000 -0.057 0.000 0.818 247 A HN 0.108 nan 8.150 nan 0.000 0.445 248 L N -0.951 120.244 121.223 -0.047 0.000 2.179 248 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 248 L C 2.761 179.673 176.870 0.070 0.000 1.096 248 L CA 1.760 56.621 54.840 0.035 0.000 0.779 248 L CB -0.551 41.553 42.059 0.076 0.000 0.922 248 L HN 0.398 nan 8.230 nan 0.000 0.443 249 S N -1.043 114.672 115.700 0.026 0.000 2.359 249 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 249 S C 2.100 176.780 174.600 0.132 0.000 1.035 249 S CA 1.519 59.796 58.200 0.128 0.000 1.018 249 S CB -0.205 63.105 63.200 0.183 0.000 0.876 249 S HN 0.171 nan 8.310 nan 0.000 0.448 250 V N 1.947 121.909 119.914 0.081 0.000 2.231 250 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 250 V C 2.799 178.939 176.094 0.076 0.000 1.054 250 V CA 2.418 64.764 62.300 0.076 0.000 1.015 250 V CB -1.085 30.765 31.823 0.045 0.000 0.638 250 V HN 0.800 nan 8.190 nan 0.000 0.444 251 S N -1.213 114.527 115.700 0.066 0.000 2.406 251 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 251 S C 1.052 175.700 174.600 0.080 0.000 1.020 251 S CA 0.426 58.665 58.200 0.064 0.000 0.965 251 S CB -0.519 62.713 63.200 0.054 0.000 0.798 251 S HN 0.445 nan 8.310 nan 0.000 0.488 252 M N 2.268 121.933 119.600 0.108 0.000 2.284 252 M HA 0.140 4.620 4.480 -0.000 0.000 0.351 252 M C 1.601 177.965 176.300 0.108 0.000 1.443 252 M CA 0.307 55.682 55.300 0.125 0.000 1.031 252 M CB 0.545 33.255 32.600 0.183 0.000 1.893 252 M HN 0.434 nan 8.290 nan 0.000 0.456 253 G N 1.672 110.522 108.800 0.084 0.000 2.448 253 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 253 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 253 G C 0.687 175.624 174.900 0.061 0.000 1.135 253 G CA 0.540 45.678 45.100 0.064 0.000 0.784 253 G HN 0.862 nan 8.290 nan 0.000 0.543 254 D N -1.180 119.261 120.400 0.068 0.000 2.342 254 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 254 D C 0.681 177.028 176.300 0.079 0.000 1.101 254 D CA -0.214 53.812 54.000 0.043 0.000 0.837 254 D CB 0.103 40.902 40.800 -0.001 0.000 0.938 254 D HN 0.321 nan 8.370 nan 0.000 0.508 255 M N 0.801 120.486 119.600 0.142 0.000 2.327 255 M HA 0.408 4.888 4.480 -0.000 0.000 0.298 255 M C -2.908 173.518 176.300 0.210 0.000 1.065 255 M CA -2.213 53.228 55.300 0.236 0.000 0.916 255 M CB 2.629 35.429 32.600 0.333 0.000 1.630 255 M HN -0.348 nan 8.290 nan 0.000 0.442 256 P HA 0.096 nan 4.420 nan 0.000 0.271 256 P C -0.680 176.747 177.300 0.213 0.000 1.244 256 P CA 0.132 63.341 63.100 0.182 0.000 0.793 256 P CB 0.511 32.316 31.700 0.174 0.000 0.984 257 D N -0.375 120.127 120.400 0.170 0.000 2.224 257 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 257 D C 1.159 177.613 176.300 0.257 0.000 0.965 257 D CA 1.198 55.303 54.000 0.175 0.000 0.852 257 D CB -0.485 40.389 40.800 0.123 0.000 0.947 257 D HN 0.355 nan 8.370 nan 0.000 0.494 258 D N -0.032 120.500 120.400 0.219 0.000 2.347 258 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 258 D C 2.114 178.492 176.300 0.130 0.000 0.976 258 D CA 0.398 54.492 54.000 0.157 0.000 0.884 258 D CB -0.169 40.694 40.800 0.106 0.000 0.915 258 D HN 0.192 nan 8.370 nan 0.000 0.526 259 G N 0.461 109.451 108.800 0.317 0.000 2.469 259 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 259 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 259 G C 1.505 176.510 174.900 0.174 0.000 1.150 259 G CA 1.173 46.561 45.100 0.480 0.000 0.763 259 G HN 0.518 nan 8.290 nan 0.000 0.561 260 Y N 1.458 121.729 120.300 -0.048 0.000 2.497 260 Y HA 0.098 4.648 4.550 -0.000 0.000 0.292 260 Y C 2.317 177.931 175.900 -0.478 0.000 1.137 260 Y CA 1.229 59.061 58.100 -0.447 0.000 1.285 260 Y CB -0.160 38.089 38.460 -0.352 0.000 0.991 260 Y HN 0.280 nan 8.280 nan 0.000 0.556 261 K N 0.554 120.335 120.400 -1.033 0.000 2.366 261 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 261 K C 1.006 177.371 176.600 -0.391 0.000 1.044 261 K CA 1.266 57.073 56.287 -0.801 0.000 0.973 261 K CB -0.220 31.854 32.500 -0.710 0.000 0.767 261 K HN 0.447 nan 8.250 nan 0.000 0.475 262 T N -1.061 113.344 114.554 -0.248 0.000 3.174 262 T HA 0.269 4.619 4.350 -0.000 0.000 0.269 262 T C -0.151 174.490 174.700 -0.098 0.000 1.017 262 T CA -0.854 61.216 62.100 -0.050 0.000 0.899 262 T CB -0.619 68.383 68.868 0.222 0.000 1.077 262 T HN 0.257 nan 8.240 nan 0.000 0.552 263 F N -1.001 118.639 119.950 -0.516 0.000 2.645 263 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 263 F C -1.913 173.649 175.800 -0.396 0.000 1.102 263 F CA -1.808 55.911 58.000 -0.468 0.000 0.952 263 F CB 1.620 40.131 39.000 -0.816 0.000 1.326 263 F HN -0.091 nan 8.300 nan 0.000 0.456 264 V N 1.851 121.674 119.914 -0.151 0.000 2.709 264 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 264 V C -1.238 174.882 176.094 0.043 0.000 1.062 264 V CA -0.756 61.339 62.300 -0.342 0.000 0.901 264 V CB 1.685 33.157 31.823 -0.585 0.000 1.003 264 V HN 1.167 nan 8.190 nan 0.000 0.425 265 C N 5.902 125.217 119.300 0.025 0.000 2.347 265 C HA 0.661 5.121 4.460 -0.000 0.000 0.353 265 C C 0.119 175.191 174.990 0.137 0.000 1.273 265 C CA -0.569 58.502 59.018 0.088 0.000 1.861 265 C CB 0.503 28.303 27.740 0.100 0.000 2.420 265 C HN 0.641 nan 8.230 nan 0.000 0.542 266 V N 5.135 125.209 119.914 0.266 0.000 2.349 266 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 266 V C -0.242 176.001 176.094 0.249 0.000 1.014 266 V CA -0.314 62.150 62.300 0.273 0.000 0.826 266 V CB 1.119 33.114 31.823 0.287 0.000 1.009 266 V HN 0.878 nan 8.190 nan 0.000 0.431 267 E N 2.430 122.693 120.200 0.105 0.000 2.183 267 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 267 E C -0.742 175.852 176.600 -0.010 0.000 0.919 267 E CA -0.743 55.655 56.400 -0.003 0.000 0.781 267 E CB 2.140 31.733 29.700 -0.179 0.000 1.140 267 E HN 0.499 nan 8.360 nan 0.000 0.402 268 T N 2.261 116.832 114.554 0.028 0.000 2.728 268 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 268 T C -0.285 174.369 174.700 -0.077 0.000 0.940 268 T CA -0.415 61.692 62.100 0.011 0.000 1.013 268 T CB 0.494 69.454 68.868 0.154 0.000 0.912 268 T HN 0.124 nan 8.240 nan 0.000 0.484 269 V N 3.412 123.244 119.914 -0.136 0.000 3.040 269 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 269 V C -1.415 174.624 176.094 -0.092 0.000 1.115 269 V CA -1.041 61.103 62.300 -0.261 0.000 0.998 269 V CB 2.488 33.990 31.823 -0.536 0.000 1.042 269 V HN 0.866 nan 8.190 nan 0.000 0.433 270 Y N 1.733 121.905 120.300 -0.213 0.000 2.359 270 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 270 Y C 0.165 176.022 175.900 -0.073 0.000 1.098 270 Y CA 0.153 58.203 58.100 -0.084 0.000 1.272 270 Y CB 1.501 39.962 38.460 0.002 0.000 1.112 270 Y HN 0.695 nan 8.280 nan 0.000 0.481 271 A N 1.365 124.231 122.820 0.076 0.000 1.996 271 A HA 0.043 4.363 4.320 -0.000 0.000 0.185 271 A C 1.514 179.171 177.584 0.122 0.000 1.803 271 A CA 0.784 52.904 52.037 0.139 0.000 1.335 271 A CB -0.111 18.961 19.000 0.120 0.000 1.486 271 A HN 0.580 nan 8.150 nan 0.000 0.408 272 T N -1.773 112.796 114.554 0.026 0.000 3.067 272 T HA 0.549 4.899 4.350 -0.000 0.000 0.261 272 T C 0.706 175.431 174.700 0.042 0.000 1.110 272 T CA 0.950 63.067 62.100 0.028 0.000 1.113 272 T CB -0.012 68.846 68.868 -0.017 0.000 0.917 272 T HN 1.104 nan 8.240 nan 0.000 0.499 273 A N 1.645 124.506 122.820 0.069 0.000 2.454 273 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 273 A C -3.107 174.644 177.584 0.280 0.000 1.079 273 A CA -2.245 49.876 52.037 0.140 0.000 0.731 273 A CB 1.280 20.349 19.000 0.115 0.000 1.299 273 A HN 0.099 nan 8.150 nan 0.000 0.413 274 P HA 0.257 nan 4.420 nan 0.000 0.275 274 P C -0.829 176.545 177.300 0.123 0.000 1.228 274 P CA -0.155 63.044 63.100 0.165 0.000 0.786 274 P CB 0.559 32.322 31.700 0.105 0.000 0.927 275 Q N 1.954 121.697 119.800 -0.094 0.000 2.257 275 Q HA 0.187 4.527 4.340 -0.000 0.000 0.255 275 Q C -0.680 175.263 176.000 -0.095 0.000 0.920 275 Q CA -0.665 54.927 55.803 -0.351 0.000 0.927 275 Q CB 0.719 28.921 28.738 -0.893 0.000 1.229 275 Q HN 0.358 nan 8.270 nan 0.000 0.433 276 Q N 1.422 121.192 119.800 -0.049 0.000 2.241 276 Q HA 0.596 4.936 4.340 -0.000 0.000 0.254 276 Q C -1.194 174.798 176.000 -0.013 0.000 0.917 276 Q CA -0.304 55.505 55.803 0.010 0.000 0.919 276 Q CB 1.985 30.729 28.738 0.009 0.000 1.237 276 Q HN 0.687 nan 8.270 nan 0.000 0.434 277 A N 1.759 124.570 122.820 -0.015 0.000 2.350 277 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 277 A C -0.142 177.309 177.584 -0.221 0.000 1.118 277 A CA -0.478 51.473 52.037 -0.142 0.000 0.783 277 A CB 1.143 20.024 19.000 -0.198 0.000 1.236 277 A HN 0.736 nan 8.150 nan 0.000 0.457 278 T N -1.991 112.464 114.554 -0.166 0.000 2.926 278 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 278 T C 1.045 175.683 174.700 -0.104 0.000 1.054 278 T CA 0.235 62.259 62.100 -0.126 0.000 1.015 278 T CB 1.329 70.158 68.868 -0.065 0.000 1.167 278 T HN 0.917 nan 8.240 nan 0.000 0.526 279 E N -0.001 120.162 120.200 -0.062 0.000 2.106 279 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 279 E C 2.258 178.866 176.600 0.013 0.000 0.984 279 E CA 1.959 58.351 56.400 -0.013 0.000 0.806 279 E CB -1.637 28.060 29.700 -0.004 0.000 0.750 279 E HN 0.958 nan 8.360 nan 0.000 0.458 280 E N -0.063 120.133 120.200 -0.006 0.000 2.047 280 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 280 E C 1.713 178.308 176.600 -0.009 0.000 0.987 280 E CA 1.581 57.980 56.400 -0.001 0.000 0.799 280 E CB -0.596 29.100 29.700 -0.008 0.000 0.752 280 E HN 0.899 nan 8.360 nan 0.000 0.449 281 K N 2.231 122.610 120.400 -0.036 0.000 2.473 281 K HA 0.514 4.834 4.320 -0.000 0.000 0.246 281 K C -2.860 173.679 176.600 -0.102 0.000 1.011 281 K CA -1.877 54.374 56.287 -0.060 0.000 0.984 281 K CB 0.749 33.218 32.500 -0.052 0.000 1.250 281 K HN 0.267 nan 8.250 nan 0.000 0.454 282 P HA 0.045 nan 4.420 nan 0.000 0.269 282 P C -0.045 177.150 177.300 -0.175 0.000 1.209 282 P CA 0.116 63.063 63.100 -0.254 0.000 0.776 282 P CB 0.959 32.346 31.700 -0.521 0.000 0.876 283 S N 3.305 118.944 115.700 -0.101 0.000 2.565 283 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 283 S C 0.116 174.677 174.600 -0.064 0.000 1.309 283 S CA -0.683 57.480 58.200 -0.063 0.000 1.043 283 S CB 1.024 64.238 63.200 0.024 0.000 0.939 283 S HN 0.362 nan 8.310 nan 0.000 0.504 284 R N 0.559 121.012 120.500 -0.079 0.000 2.803 284 R HA 0.775 5.115 4.340 -0.000 0.000 0.276 284 R C -1.628 174.762 176.300 0.150 0.000 0.978 284 R CA -0.951 55.131 56.100 -0.030 0.000 0.939 284 R CB 1.633 31.786 30.300 -0.246 0.000 1.179 284 R HN 0.573 nan 8.270 nan 0.000 0.472 285 L N 0.995 122.342 121.223 0.207 0.000 2.513 285 L HA 0.742 5.082 4.340 -0.000 0.000 0.261 285 L C -1.763 175.213 176.870 0.178 0.000 0.945 285 L CA -0.156 54.829 54.840 0.241 0.000 0.848 285 L CB 2.189 44.346 42.059 0.163 0.000 1.334 285 L HN 0.848 nan 8.230 nan 0.000 0.407 286 A N 3.894 126.808 122.820 0.156 0.000 2.587 286 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 286 A C -1.649 175.967 177.584 0.053 0.000 1.087 286 A CA -0.491 51.599 52.037 0.087 0.000 0.692 286 A CB 2.048 21.106 19.000 0.097 0.000 1.291 286 A HN 0.680 nan 8.150 nan 0.000 0.407 287 Q N 0.134 119.942 119.800 0.013 0.000 2.320 287 Q HA 0.625 4.965 4.340 -0.000 0.000 0.272 287 Q C -1.701 174.269 176.000 -0.051 0.000 1.023 287 Q CA -0.350 55.419 55.803 -0.055 0.000 0.855 287 Q CB 2.341 31.059 28.738 -0.033 0.000 1.367 287 Q HN 0.731 nan 8.270 nan 0.000 0.406 288 T N 3.856 118.351 114.554 -0.099 0.000 2.861 288 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 288 T C -0.688 173.948 174.700 -0.106 0.000 1.003 288 T CA -0.408 61.648 62.100 -0.074 0.000 0.977 288 T CB 0.692 69.559 68.868 -0.001 0.000 0.996 288 T HN 0.451 nan 8.240 nan 0.000 0.448 289 I N 2.342 122.855 120.570 -0.096 0.000 2.418 289 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 289 I C -0.457 175.696 176.117 0.061 0.000 1.008 289 I CA -0.704 60.581 61.300 -0.024 0.000 1.104 289 I CB 1.368 39.406 38.000 0.062 0.000 1.264 289 I HN 0.562 nan 8.210 nan 0.000 0.438 290 C N 5.512 124.859 119.300 0.078 0.000 2.493 290 C HA 0.806 5.266 4.460 -0.000 0.000 0.326 290 C C 0.049 175.106 174.990 0.113 0.000 1.200 290 C CA -0.724 58.373 59.018 0.133 0.000 1.739 290 C CB 1.708 29.476 27.740 0.046 0.000 2.300 290 C HN 0.497 nan 8.230 nan 0.000 0.500 291 V N 1.382 121.369 119.914 0.123 0.000 2.656 291 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 291 V C -0.097 176.003 176.094 0.009 0.000 1.051 291 V CA -0.379 61.944 62.300 0.039 0.000 0.893 291 V CB 1.480 33.306 31.823 0.006 0.000 0.999 291 V HN 1.162 nan 8.190 nan 0.000 0.426 292 A N 2.756 125.566 122.820 -0.017 0.000 2.381 292 A HA 0.704 5.024 4.320 -0.000 0.000 0.299 292 A C -0.327 177.243 177.584 -0.024 0.000 1.049 292 A CA -0.768 51.258 52.037 -0.017 0.000 0.715 292 A CB 1.584 20.576 19.000 -0.014 0.000 1.222 292 A HN 0.547 nan 8.150 nan 0.000 0.428 293 K N 1.202 121.590 120.400 -0.020 0.000 2.382 293 K HA 0.644 4.964 4.320 -0.000 0.000 0.275 293 K C 1.024 177.618 176.600 -0.010 0.000 1.009 293 K CA 0.688 56.964 56.287 -0.018 0.000 0.970 293 K CB 0.521 33.010 32.500 -0.019 0.000 0.934 293 K HN 2.472 nan 8.250 nan 0.000 0.479 294 R N 0.000 120.497 120.500 -0.005 0.000 2.786 294 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 294 R CA 0.000 56.102 56.100 0.003 0.000 0.921 294 R CB 0.000 30.300 30.300 0.001 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535