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 3izb_1_F DATA FIRST_RESID 27 DATA SEQUENCE TPIPEEVQQA QTEIKLFNKW SFEEVEVKDA SLVDYVQVRQ PIFVAHTAGR DATA SEQUENCE YANKRFRKAQ CPIIERLTNS LMMNGRNNGK KLKAVRIIKH TLDIINVLTD DATA SEQUENCE QNPIQVVVDA ITNTGPREDT TRVGGGGAAR RQAVDVSPLR RVNQAIALLT DATA SEQUENCE IGAREAAFRN IKTIAETLAE ELINAAKGSS TSYAIKKKDE LERVAKSNR 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.700 174.700 0.000 0.000 1.109 27 T CA 0.000 62.100 62.100 0.000 0.000 1.349 27 T CB 0.000 68.868 68.868 0.000 0.000 0.612 28 P HA 0.697 nan 4.420 nan 0.000 0.297 28 P C 0.301 177.601 177.300 0.001 0.000 1.303 28 P CA -0.573 62.527 63.100 0.001 0.000 0.753 28 P CB 0.745 32.445 31.700 0.000 0.000 1.281 29 I N -3.428 117.142 120.570 0.001 0.000 1.843 29 I HA 0.203 4.373 4.170 -0.000 0.000 0.321 29 I C -2.221 173.897 176.117 0.001 0.000 0.587 29 I CA -0.393 60.907 61.300 0.001 0.000 3.016 29 I CB -0.071 37.929 38.000 0.001 0.000 1.642 29 I HN 0.347 nan 8.210 nan 0.000 0.516 30 P HA -0.205 nan 4.420 nan 0.000 0.299 30 P C -1.269 176.033 177.300 0.003 0.000 1.970 30 P CA 0.502 63.604 63.100 0.003 0.000 1.766 30 P CB -0.276 31.426 31.700 0.003 0.000 0.236 31 E N 0.142 120.344 120.200 0.004 0.000 2.442 31 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 31 E C 0.293 176.894 176.600 0.002 0.000 1.004 31 E CA 0.330 56.733 56.400 0.004 0.000 0.928 31 E CB 0.261 29.965 29.700 0.007 0.000 0.937 31 E HN 0.226 nan 8.360 nan 0.000 0.446 32 E N 3.146 123.346 120.200 0.001 0.000 2.130 32 E HA 0.265 4.615 4.350 -0.000 0.000 0.284 32 E C -0.881 175.716 176.600 -0.006 0.000 1.018 32 E CA -0.484 55.914 56.400 -0.003 0.000 0.817 32 E CB 0.784 30.481 29.700 -0.005 0.000 1.078 32 E HN 0.283 nan 8.360 nan 0.000 0.396 33 V N 3.048 122.958 119.914 -0.007 0.000 5.838 33 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 33 V C -0.783 175.304 176.094 -0.012 0.000 1.592 33 V CA -0.922 61.371 62.300 -0.011 0.000 0.723 33 V CB 1.445 33.265 31.823 -0.006 0.000 1.408 33 V HN 0.757 nan 8.190 nan 0.000 0.418 34 Q N 0.821 120.615 119.800 -0.012 0.000 2.230 34 Q HA 0.518 4.858 4.340 -0.000 0.000 0.253 34 Q C -0.580 175.416 176.000 -0.006 0.000 0.919 34 Q CA -0.432 55.365 55.803 -0.011 0.000 0.908 34 Q CB 1.577 30.306 28.738 -0.014 0.000 1.245 34 Q HN 0.586 nan 8.270 nan 0.000 0.437 35 Q N 2.131 121.928 119.800 -0.006 0.000 2.553 35 Q HA 0.335 4.675 4.340 -0.000 0.000 0.221 35 Q C -0.361 175.637 176.000 -0.003 0.000 1.219 35 Q CA -0.183 55.618 55.803 -0.004 0.000 0.955 35 Q CB 0.288 29.024 28.738 -0.003 0.000 1.399 35 Q HN 0.780 nan 8.270 nan 0.000 0.551 36 A N 3.018 125.837 122.820 -0.001 0.000 2.177 36 A HA 0.176 4.495 4.320 -0.000 0.000 0.357 36 A C 0.267 177.851 177.584 -0.001 0.000 1.521 36 A CA 0.724 52.760 52.037 -0.001 0.000 1.102 36 A CB 0.107 19.108 19.000 0.003 0.000 1.264 36 A HN 0.781 nan 8.150 nan 0.000 0.588 37 Q N -4.417 115.384 119.800 0.001 0.000 3.063 37 Q HA 0.172 4.512 4.340 -0.000 0.000 0.333 37 Q C -0.476 175.528 176.000 0.006 0.000 0.836 37 Q CA 0.438 56.242 55.803 0.001 0.000 0.941 37 Q CB -0.177 28.559 28.738 -0.003 0.000 1.414 37 Q HN 1.115 nan 8.270 nan 0.000 0.510 38 T N 0.964 115.523 114.554 0.008 0.000 2.871 38 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 38 T C -0.554 174.153 174.700 0.012 0.000 0.998 38 T CA 0.529 62.639 62.100 0.016 0.000 1.162 38 T CB 0.029 68.908 68.868 0.019 0.000 0.947 38 T HN 0.376 nan 8.240 nan 0.000 0.536 39 E N 4.993 125.209 120.200 0.026 0.000 2.109 39 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 39 E C 0.304 176.929 176.600 0.042 0.000 0.954 39 E CA -0.719 55.694 56.400 0.023 0.000 0.779 39 E CB 0.556 30.274 29.700 0.029 0.000 1.093 39 E HN 0.721 nan 8.360 nan 0.000 0.401 40 I N 2.263 122.833 120.570 0.000 0.000 2.496 40 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 40 I C 0.520 176.676 176.117 0.064 0.000 1.080 40 I CA -0.653 60.635 61.300 -0.021 0.000 1.404 40 I CB 0.704 38.619 38.000 -0.142 0.000 1.403 40 I HN 0.270 nan 8.210 nan 0.000 0.539 41 K N 4.375 124.900 120.400 0.209 0.000 4.310 41 K HA 0.425 4.745 4.320 -0.000 0.000 0.185 41 K C 0.259 177.027 176.600 0.280 0.000 1.134 41 K CA -0.867 55.549 56.287 0.215 0.000 1.860 41 K CB -0.299 32.337 32.500 0.227 0.000 2.614 41 K HN 0.734 nan 8.250 nan 0.000 0.570 42 L N 1.731 123.160 121.223 0.344 0.000 3.755 42 L HA -0.237 4.103 4.340 -0.000 0.000 0.587 42 L C -0.883 176.220 176.870 0.389 0.000 1.235 42 L CA 0.296 55.357 54.840 0.367 0.000 0.876 42 L CB -1.185 41.236 42.059 0.604 0.000 1.431 42 L HN 0.639 nan 8.230 nan 0.000 0.840 43 F N -1.206 118.917 119.950 0.288 0.000 2.748 43 F HA -0.376 4.151 4.527 -0.000 0.000 0.370 43 F C 1.363 177.169 175.800 0.010 0.000 0.620 43 F CA 1.348 59.442 58.000 0.156 0.000 1.233 43 F CB -1.971 37.102 39.000 0.123 0.000 1.708 43 F HN 0.719 nan 8.300 nan 0.000 0.298 44 N N -1.116 117.660 118.700 0.125 0.000 2.936 44 N HA -0.286 4.454 4.740 -0.000 0.000 0.236 44 N C 1.011 176.472 175.510 -0.082 0.000 0.930 44 N CA 1.838 54.905 53.050 0.030 0.000 0.966 44 N CB -0.848 37.649 38.487 0.018 0.000 1.090 44 N HN 0.658 nan 8.380 nan 0.000 0.592 45 K N -1.422 118.854 120.400 -0.205 0.000 2.244 45 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 45 K C -0.229 176.024 176.600 -0.578 0.000 1.052 45 K CA 0.633 56.534 56.287 -0.642 0.000 0.980 45 K CB 0.267 31.932 32.500 -1.392 0.000 0.838 45 K HN 0.184 nan 8.250 nan 0.000 0.481 46 W N -0.451 120.890 121.300 0.068 0.000 3.029 46 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 46 W C -0.573 175.901 176.519 -0.075 0.000 1.198 46 W CA -0.946 56.407 57.345 0.012 0.000 1.148 46 W CB 1.152 30.650 29.460 0.064 0.000 1.451 46 W HN -0.250 nan 8.180 nan 0.000 0.564 47 S N 0.581 116.321 115.700 0.067 0.000 2.549 47 S HA 0.503 4.973 4.470 -0.000 0.000 0.297 47 S C 0.376 174.849 174.600 -0.212 0.000 1.115 47 S CA -0.483 57.509 58.200 -0.347 0.000 1.059 47 S CB 0.608 63.638 63.200 -0.283 0.000 1.046 47 S HN 0.280 nan 8.310 nan 0.000 0.506 48 F N 1.474 121.489 119.950 0.109 0.000 2.582 48 F HA 0.481 5.007 4.527 -0.000 0.000 0.290 48 F C 1.959 177.792 175.800 0.056 0.000 1.115 48 F CA -0.151 57.897 58.000 0.081 0.000 1.445 48 F CB -0.528 38.521 39.000 0.081 0.000 1.126 48 F HN 0.425 nan 8.300 nan 0.000 0.574 49 E N 1.785 122.060 120.200 0.126 0.000 2.208 49 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 49 E C 1.951 178.590 176.600 0.066 0.000 0.988 49 E CA 1.363 57.846 56.400 0.138 0.000 0.828 49 E CB -0.329 29.424 29.700 0.087 0.000 0.763 49 E HN 0.771 nan 8.360 nan 0.000 0.478 50 E N 0.601 120.815 120.200 0.023 0.000 2.204 50 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 50 E C 0.699 177.317 176.600 0.029 0.000 0.989 50 E CA 0.311 56.721 56.400 0.017 0.000 0.824 50 E CB -0.155 29.545 29.700 0.000 0.000 0.756 50 E HN -0.131 nan 8.360 nan 0.000 0.477 51 V N 2.667 122.609 119.914 0.046 0.000 2.540 51 V HA -0.022 4.098 4.120 -0.000 0.000 0.297 51 V C 0.118 176.239 176.094 0.045 0.000 1.024 51 V CA 0.640 62.967 62.300 0.046 0.000 1.105 51 V CB 0.322 32.186 31.823 0.067 0.000 0.938 51 V HN 0.203 nan 8.190 nan 0.000 0.482 52 E N 3.359 123.578 120.200 0.032 0.000 2.183 52 E HA 0.579 4.928 4.350 -0.000 0.000 0.271 52 E C -1.244 175.373 176.600 0.029 0.000 0.919 52 E CA -0.797 55.620 56.400 0.029 0.000 0.781 52 E CB 2.383 32.096 29.700 0.022 0.000 1.140 52 E HN 0.479 nan 8.360 nan 0.000 0.402 53 V N 3.586 123.519 119.914 0.032 0.000 2.328 53 V HA 0.128 4.248 4.120 -0.000 0.000 0.278 53 V C 1.149 177.261 176.094 0.030 0.000 1.021 53 V CA -0.537 61.783 62.300 0.034 0.000 0.838 53 V CB 1.164 33.013 31.823 0.042 0.000 0.999 53 V HN 0.727 nan 8.190 nan 0.000 0.447 54 K N 2.372 122.787 120.400 0.026 0.000 2.025 54 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 54 K C 0.855 177.471 176.600 0.027 0.000 1.049 54 K CA 0.998 57.299 56.287 0.023 0.000 0.933 54 K CB 0.143 32.654 32.500 0.019 0.000 0.714 54 K HN 0.754 nan 8.250 nan 0.000 0.438 55 D N 0.074 120.493 120.400 0.032 0.000 2.358 55 D HA 0.039 4.679 4.640 -0.000 0.000 0.258 55 D C 0.519 176.847 176.300 0.048 0.000 1.223 55 D CA 0.121 54.143 54.000 0.037 0.000 0.886 55 D CB 1.515 42.338 40.800 0.037 0.000 1.120 55 D HN 0.290 nan 8.370 nan 0.000 0.482 56 A N 3.301 126.147 122.820 0.044 0.000 1.933 56 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 56 A C 2.265 179.891 177.584 0.070 0.000 1.175 56 A CA 1.506 53.571 52.037 0.047 0.000 0.628 56 A CB -0.277 18.745 19.000 0.037 0.000 0.814 56 A HN 0.582 nan 8.150 nan 0.000 0.444 57 S N -0.221 115.529 115.700 0.085 0.000 2.356 57 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 57 S C 1.865 176.589 174.600 0.206 0.000 1.032 57 S CA 1.289 59.568 58.200 0.132 0.000 1.005 57 S CB -0.385 62.870 63.200 0.092 0.000 0.867 57 S HN 0.459 nan 8.310 nan 0.000 0.449 58 L N 1.931 123.243 121.223 0.147 0.000 2.093 58 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 58 L C 2.401 179.376 176.870 0.176 0.000 1.085 58 L CA 1.469 56.408 54.840 0.166 0.000 0.755 58 L CB -1.197 40.916 42.059 0.089 0.000 0.904 58 L HN 0.270 nan 8.230 nan 0.000 0.435 59 V N 0.358 120.334 119.914 0.104 0.000 2.392 59 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 59 V C 2.367 178.470 176.094 0.016 0.000 1.059 59 V CA 2.359 64.694 62.300 0.058 0.000 1.051 59 V CB -0.334 31.511 31.823 0.036 0.000 0.658 59 V HN 0.532 nan 8.190 nan 0.000 0.455 60 D N -1.112 119.277 120.400 -0.018 0.000 2.117 60 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 60 D C 1.833 177.910 176.300 -0.371 0.000 0.987 60 D CA 2.023 55.898 54.000 -0.209 0.000 0.829 60 D CB -0.311 40.319 40.800 -0.284 0.000 0.961 60 D HN 0.657 nan 8.370 nan 0.000 0.460 61 Y N -0.303 120.014 120.300 0.027 0.000 2.337 61 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 61 Y C 1.013 176.929 175.900 0.027 0.000 1.123 61 Y CA 0.191 58.307 58.100 0.028 0.000 1.201 61 Y CB 0.046 38.523 38.460 0.028 0.000 1.011 61 Y HN -0.224 nan 8.280 nan 0.000 0.545 62 V N 2.582 122.557 119.914 0.102 0.000 2.372 62 V HA 0.055 4.175 4.120 -0.000 0.000 0.261 62 V C -0.004 176.111 176.094 0.035 0.000 1.055 62 V CA -0.537 61.809 62.300 0.076 0.000 0.930 62 V CB 0.417 32.286 31.823 0.077 0.000 1.031 62 V HN 0.201 nan 8.190 nan 0.000 0.479 63 Q N 3.780 123.596 119.800 0.028 0.000 2.279 63 Q HA 0.428 4.768 4.340 -0.000 0.000 0.256 63 Q C 0.110 176.121 176.000 0.019 0.000 0.937 63 Q CA -0.284 55.525 55.803 0.010 0.000 0.933 63 Q CB 1.484 30.220 28.738 -0.003 0.000 1.189 63 Q HN 0.782 nan 8.270 nan 0.000 0.417 64 V N 1.522 121.449 119.914 0.022 0.000 3.070 64 V HA 0.281 4.401 4.120 -0.000 0.000 0.355 64 V C -0.195 175.914 176.094 0.025 0.000 1.400 64 V CA -0.611 61.707 62.300 0.031 0.000 1.170 64 V CB 0.058 31.938 31.823 0.094 0.000 1.169 64 V HN 0.750 nan 8.190 nan 0.000 0.554 65 R N 1.255 121.753 120.500 -0.002 0.000 4.071 65 R HA 0.700 5.040 4.340 -0.000 0.000 0.220 65 R C -0.253 176.005 176.300 -0.070 0.000 1.614 65 R CA -0.162 55.935 56.100 -0.005 0.000 1.505 65 R CB -0.179 30.119 30.300 -0.002 0.000 1.384 65 R HN 0.606 nan 8.270 nan 0.000 0.758 66 Q N 0.454 120.152 119.800 -0.170 0.000 1.902 66 Q HA -0.018 4.322 4.340 -0.000 0.000 0.258 66 Q C -2.737 172.994 176.000 -0.450 0.000 0.604 66 Q CA -0.361 55.255 55.803 -0.311 0.000 0.394 66 Q CB -0.172 28.468 28.738 -0.163 0.000 0.448 66 Q HN 0.594 nan 8.270 nan 0.000 0.322 67 P HA 0.844 nan 4.420 nan 0.000 0.342 67 P C -0.587 176.311 177.300 -0.669 0.000 1.171 67 P CA -0.497 62.301 63.100 -0.504 0.000 0.822 67 P CB 2.148 33.670 31.700 -0.298 0.000 1.376 68 I N -2.555 117.856 120.570 -0.266 0.000 3.788 68 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 68 I C -1.850 174.274 176.117 0.013 0.000 1.169 68 I CA -0.827 60.428 61.300 -0.075 0.000 1.279 68 I CB 1.491 39.433 38.000 -0.096 0.000 1.190 68 I HN 0.176 nan 8.210 nan 0.000 0.402 69 F N 1.560 121.377 119.950 -0.221 0.000 2.745 69 F HA 0.652 5.179 4.527 -0.000 0.000 0.343 69 F C -1.098 174.513 175.800 -0.315 0.000 1.196 69 F CA -0.138 57.659 58.000 -0.339 0.000 1.021 69 F CB 1.382 39.887 39.000 -0.825 0.000 1.297 69 F HN 0.139 nan 8.300 nan 0.000 0.486 70 V N 3.644 122.992 119.914 -0.944 0.000 4.478 70 V HA 0.884 5.004 4.120 -0.000 0.000 0.161 70 V C 0.344 175.958 176.094 -0.800 0.000 1.207 70 V CA 0.359 62.300 62.300 -0.600 0.000 1.271 70 V CB 0.343 32.000 31.823 -0.277 0.000 1.593 70 V HN 1.192 nan 8.190 nan 0.000 0.573 71 A N -0.277 122.194 122.820 -0.582 0.000 2.306 71 A HA 0.567 4.886 4.320 -0.000 0.000 0.282 71 A C -1.262 176.189 177.584 -0.221 0.000 0.995 71 A CA 0.284 52.019 52.037 -0.504 0.000 0.532 71 A CB -0.183 18.590 19.000 -0.377 0.000 1.580 71 A HN 2.247 nan 8.150 nan 0.000 0.689 72 H N -3.109 115.859 119.070 -0.170 0.000 2.827 72 H HA 0.564 5.120 4.556 -0.000 0.000 0.260 72 H C -0.909 174.366 175.328 -0.090 0.000 1.224 72 H CA 0.203 56.179 56.048 -0.120 0.000 1.737 72 H CB -0.194 29.496 29.762 -0.120 0.000 1.891 72 H HN 1.151 nan 8.280 nan 0.000 0.491 73 T N 1.014 115.604 114.554 0.060 0.000 2.943 73 T HA 0.890 5.240 4.350 -0.000 0.000 0.284 73 T C -0.517 174.245 174.700 0.102 0.000 1.015 73 T CA 0.211 62.343 62.100 0.053 0.000 1.042 73 T CB 0.821 69.685 68.868 -0.006 0.000 1.055 73 T HN 1.111 nan 8.240 nan 0.000 0.500 74 A N 1.269 124.121 122.820 0.054 0.000 2.540 74 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 74 A C -0.153 177.364 177.584 -0.111 0.000 1.056 74 A CA -0.543 51.476 52.037 -0.031 0.000 0.700 74 A CB 1.269 20.248 19.000 -0.035 0.000 1.280 74 A HN 0.963 nan 8.150 nan 0.000 0.398 75 G N 1.365 110.033 108.800 -0.221 0.000 2.696 75 G HA2 0.438 4.398 3.960 -0.000 0.000 0.329 75 G HA3 0.438 4.398 3.960 -0.000 0.000 0.329 75 G C 0.449 174.924 174.900 -0.708 0.000 0.973 75 G CA -0.436 44.390 45.100 -0.456 0.000 1.257 75 G HN 0.594 nan 8.290 nan 0.000 0.456 76 R N 1.263 121.506 120.500 -0.429 0.000 2.161 76 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 76 R C -0.181 176.003 176.300 -0.194 0.000 1.055 76 R CA 0.150 56.101 56.100 -0.249 0.000 0.996 76 R CB -0.491 29.762 30.300 -0.079 0.000 0.901 76 R HN 0.671 nan 8.270 nan 0.000 0.456 77 Y N -2.421 117.896 120.300 0.029 0.000 2.519 77 Y HA -0.263 4.287 4.550 -0.000 0.000 0.127 77 Y C 0.877 176.796 175.900 0.032 0.000 1.715 77 Y CA -0.064 58.053 58.100 0.027 0.000 1.413 77 Y CB -1.099 37.375 38.460 0.024 0.000 2.057 77 Y HN 0.055 nan 8.280 nan 0.000 0.258 78 A N 1.315 124.260 122.820 0.207 0.000 2.119 78 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 78 A C 0.545 178.188 177.584 0.099 0.000 1.153 78 A CA 0.856 52.962 52.037 0.115 0.000 0.692 78 A CB -0.808 18.243 19.000 0.086 0.000 0.799 78 A HN 0.688 nan 8.150 nan 0.000 0.458 79 N N 0.512 119.284 118.700 0.120 0.000 1.990 79 N HA 0.047 4.787 4.740 -0.000 0.000 0.291 79 N C -0.244 175.313 175.510 0.079 0.000 1.249 79 N CA 1.060 54.168 53.050 0.097 0.000 0.808 79 N CB 0.204 38.768 38.487 0.129 0.000 1.040 79 N HN 0.329 nan 8.380 nan 0.000 0.484 80 K N 1.478 121.888 120.400 0.017 0.000 2.295 80 K HA 0.592 4.912 4.320 -0.000 0.000 0.239 80 K C 0.523 177.039 176.600 -0.139 0.000 0.991 80 K CA -0.822 55.445 56.287 -0.033 0.000 0.845 80 K CB 1.588 34.052 32.500 -0.060 0.000 1.197 80 K HN 0.580 nan 8.250 nan 0.000 0.441 81 R N -1.113 119.317 120.500 -0.116 0.000 1.633 81 R HA -0.221 4.119 4.340 -0.000 0.000 0.095 81 R C -0.100 176.163 176.300 -0.061 0.000 0.926 81 R CA 1.716 57.702 56.100 -0.190 0.000 1.938 81 R CB -1.812 28.246 30.300 -0.403 0.000 0.482 81 R HN 0.424 nan 8.270 nan 0.000 0.704 82 F N 1.454 121.448 119.950 0.074 0.000 2.291 82 F HA 0.419 4.946 4.527 -0.000 0.000 0.305 82 F C 1.039 176.918 175.800 0.131 0.000 1.171 82 F CA -0.914 57.139 58.000 0.088 0.000 1.090 82 F CB 0.171 39.203 39.000 0.054 0.000 1.436 82 F HN -0.158 nan 8.300 nan 0.000 0.509 83 R N 0.684 121.393 120.500 0.349 0.000 2.446 83 R HA 0.062 4.402 4.340 -0.000 0.000 0.314 83 R C 0.446 176.869 176.300 0.204 0.000 1.003 83 R CA -0.078 56.160 56.100 0.231 0.000 1.018 83 R CB 0.126 30.411 30.300 -0.024 0.000 0.945 83 R HN 0.484 nan 8.270 nan 0.000 0.419 84 K N 2.004 122.542 120.400 0.230 0.000 2.067 84 K HA 0.132 4.451 4.320 -0.000 0.000 0.203 84 K C 0.487 177.162 176.600 0.125 0.000 1.048 84 K CA 1.193 57.584 56.287 0.174 0.000 0.954 84 K CB 0.413 33.008 32.500 0.158 0.000 0.737 84 K HN 0.652 nan 8.250 nan 0.000 0.444 85 A N -0.397 122.486 122.820 0.105 0.000 2.493 85 A HA 0.428 4.747 4.320 -0.000 0.000 0.300 85 A C -1.505 176.107 177.584 0.047 0.000 1.152 85 A CA -0.834 51.242 52.037 0.065 0.000 0.643 85 A CB 0.590 19.622 19.000 0.052 0.000 1.316 85 A HN 0.043 nan 8.150 nan 0.000 0.469 86 Q N -0.958 118.860 119.800 0.029 0.000 2.221 86 Q HA 0.625 4.965 4.340 -0.000 0.000 0.242 86 Q C -1.216 174.814 176.000 0.050 0.000 0.940 86 Q CA -0.397 55.420 55.803 0.024 0.000 0.896 86 Q CB 1.708 30.446 28.738 0.001 0.000 1.226 86 Q HN 0.691 nan 8.270 nan 0.000 0.463 87 C N 1.510 120.843 119.300 0.055 0.000 3.082 87 C HA 0.618 5.078 4.460 -0.000 0.000 0.324 87 C C -2.707 172.321 174.990 0.063 0.000 1.210 87 C CA -1.078 57.979 59.018 0.065 0.000 1.366 87 C CB 2.245 30.027 27.740 0.070 0.000 1.756 87 C HN 0.670 nan 8.230 nan 0.000 0.485 88 P HA 0.528 nan 4.420 nan 0.000 0.309 88 P C 0.233 177.568 177.300 0.057 0.000 1.438 88 P CA -0.475 62.659 63.100 0.056 0.000 1.059 88 P CB 1.316 33.047 31.700 0.051 0.000 1.231 89 I N 2.539 123.150 120.570 0.067 0.000 2.286 89 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 89 I C 1.875 178.037 176.117 0.074 0.000 1.104 89 I CA 1.072 62.411 61.300 0.064 0.000 1.397 89 I CB -0.249 37.786 38.000 0.059 0.000 1.072 89 I HN 0.376 nan 8.210 nan 0.000 0.417 90 I N 0.079 120.715 120.570 0.111 0.000 2.226 90 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 90 I C 2.370 178.625 176.117 0.231 0.000 1.100 90 I CA 1.595 62.994 61.300 0.164 0.000 1.374 90 I CB -0.062 38.085 38.000 0.246 0.000 1.057 90 I HN 0.267 nan 8.210 nan 0.000 0.413 91 E N 1.110 121.426 120.200 0.193 0.000 2.077 91 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 91 E C 2.247 178.891 176.600 0.073 0.000 0.989 91 E CA 1.533 58.005 56.400 0.119 0.000 0.800 91 E CB -0.082 29.562 29.700 -0.093 0.000 0.746 91 E HN 0.368 nan 8.360 nan 0.000 0.452 92 R N -0.378 120.151 120.500 0.050 0.000 2.081 92 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 92 R C 2.387 178.714 176.300 0.045 0.000 1.131 92 R CA 1.241 57.362 56.100 0.037 0.000 0.960 92 R CB -0.474 29.846 30.300 0.033 0.000 0.856 92 R HN 0.213 nan 8.270 nan 0.000 0.436 93 L N 0.407 121.663 121.223 0.055 0.000 2.056 93 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 93 L C 2.280 179.176 176.870 0.042 0.000 1.078 93 L CA 1.978 56.840 54.840 0.036 0.000 0.749 93 L CB -0.779 41.291 42.059 0.018 0.000 0.901 93 L HN 0.061 nan 8.230 nan 0.000 0.433 94 T N -0.794 113.809 114.554 0.082 0.000 2.788 94 T HA -0.150 4.199 4.350 -0.000 0.000 0.268 94 T C 1.788 176.534 174.700 0.077 0.000 1.044 94 T CA 1.651 63.807 62.100 0.093 0.000 1.139 94 T CB -0.216 68.775 68.868 0.206 0.000 0.867 94 T HN 0.410 nan 8.240 nan 0.000 0.454 95 N N 1.001 119.743 118.700 0.071 0.000 2.188 95 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 95 N C 2.259 177.787 175.510 0.030 0.000 1.018 95 N CA 1.560 54.637 53.050 0.046 0.000 0.858 95 N CB -0.496 38.009 38.487 0.030 0.000 0.989 95 N HN 0.614 nan 8.380 nan 0.000 0.426 96 S N 0.692 116.407 115.700 0.025 0.000 2.383 96 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 96 S C 2.140 176.748 174.600 0.013 0.000 1.026 96 S CA 0.641 58.850 58.200 0.015 0.000 0.981 96 S CB -0.690 62.517 63.200 0.012 0.000 0.818 96 S HN 0.213 nan 8.310 nan 0.000 0.472 97 L N 0.622 121.854 121.223 0.015 0.000 2.046 97 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 97 L C 2.919 179.799 176.870 0.017 0.000 1.077 97 L CA 1.770 56.617 54.840 0.011 0.000 0.747 97 L CB -0.577 41.487 42.059 0.008 0.000 0.896 97 L HN 0.369 nan 8.230 nan 0.000 0.432 98 M N -0.564 119.051 119.600 0.025 0.000 2.117 98 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 98 M C 2.289 178.602 176.300 0.022 0.000 1.065 98 M CA 1.748 57.064 55.300 0.027 0.000 1.114 98 M CB 0.042 32.663 32.600 0.035 0.000 1.361 98 M HN 0.310 nan 8.290 nan 0.000 0.408 99 M N 0.419 120.031 119.600 0.020 0.000 2.226 99 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 99 M C 0.228 176.538 176.300 0.017 0.000 1.095 99 M CA 1.646 56.956 55.300 0.017 0.000 1.100 99 M CB -0.298 32.311 32.600 0.014 0.000 1.240 99 M HN 0.146 nan 8.290 nan 0.000 0.444 100 N N 1.692 120.399 118.700 0.011 0.000 2.469 100 N HA 0.431 5.171 4.740 -0.000 0.000 0.239 100 N C -1.312 174.203 175.510 0.009 0.000 1.053 100 N CA 0.660 53.713 53.050 0.006 0.000 0.937 100 N CB 0.376 38.859 38.487 -0.006 0.000 1.163 100 N HN 0.689 nan 8.380 nan 0.000 0.509 101 G N 2.031 110.850 108.800 0.031 0.000 2.351 101 G HA2 0.337 4.296 3.960 -0.000 0.000 0.296 101 G HA3 0.337 4.296 3.960 -0.000 0.000 0.296 101 G C -1.607 173.341 174.900 0.079 0.000 1.685 101 G CA -0.980 44.144 45.100 0.040 0.000 0.936 101 G HN 0.500 nan 8.290 nan 0.000 0.714 102 R N 0.871 121.417 120.500 0.077 0.000 2.561 102 R HA 0.694 5.034 4.340 -0.000 0.000 0.266 102 R C -0.588 175.741 176.300 0.049 0.000 1.091 102 R CA -0.923 55.205 56.100 0.047 0.000 0.927 102 R CB 2.213 32.533 30.300 0.033 0.000 1.240 102 R HN 0.890 nan 8.270 nan 0.000 0.449 103 N N 1.000 119.720 118.700 0.033 0.000 4.833 103 N HA -0.181 4.559 4.740 -0.000 0.000 0.359 103 N C -1.008 174.517 175.510 0.024 0.000 1.892 103 N CA 0.843 53.910 53.050 0.028 0.000 2.750 103 N CB -0.167 38.338 38.487 0.030 0.000 0.450 103 N HN 0.880 nan 8.380 nan 0.000 0.700 104 N N -1.258 117.453 118.700 0.019 0.000 2.738 104 N HA -0.141 4.598 4.740 -0.000 0.000 0.249 104 N C -0.690 174.828 175.510 0.012 0.000 1.047 104 N CA 1.818 54.877 53.050 0.015 0.000 0.707 104 N CB -1.003 37.492 38.487 0.013 0.000 0.937 104 N HN 0.863 nan 8.380 nan 0.000 0.545 105 G N 0.537 109.346 108.800 0.015 0.000 2.530 105 G HA2 0.607 4.566 3.960 -0.000 0.000 0.316 105 G HA3 0.607 4.566 3.960 -0.000 0.000 0.316 105 G C -0.630 174.282 174.900 0.019 0.000 1.298 105 G CA -0.616 44.493 45.100 0.016 0.000 0.948 105 G HN 0.128 nan 8.290 nan 0.000 0.486 106 K N 1.360 121.773 120.400 0.021 0.000 2.118 106 K HA 0.370 4.690 4.320 -0.000 0.000 0.254 106 K C 0.987 177.609 176.600 0.038 0.000 0.961 106 K CA -1.046 55.257 56.287 0.027 0.000 0.876 106 K CB 2.554 35.068 32.500 0.024 0.000 1.077 106 K HN 0.549 nan 8.250 nan 0.000 0.440 107 K N 1.081 121.509 120.400 0.046 0.000 2.148 107 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 107 K C 1.775 178.425 176.600 0.083 0.000 1.050 107 K CA 0.872 57.199 56.287 0.068 0.000 0.942 107 K CB 0.043 32.584 32.500 0.069 0.000 0.724 107 K HN 0.392 nan 8.250 nan 0.000 0.446 108 L N 0.956 122.220 121.223 0.068 0.000 2.046 108 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 108 L C 2.173 179.087 176.870 0.073 0.000 1.077 108 L CA 1.341 56.227 54.840 0.076 0.000 0.747 108 L CB -0.135 41.960 42.059 0.060 0.000 0.896 108 L HN 0.098 nan 8.230 nan 0.000 0.432 109 K N -0.390 120.041 120.400 0.051 0.000 2.062 109 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 109 K C 2.117 178.745 176.600 0.045 0.000 1.051 109 K CA 1.319 57.630 56.287 0.039 0.000 0.941 109 K CB -0.631 31.881 32.500 0.020 0.000 0.719 109 K HN 0.293 nan 8.250 nan 0.000 0.440 110 A N 1.529 124.381 122.820 0.054 0.000 1.940 110 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 110 A C 2.540 180.169 177.584 0.076 0.000 1.176 110 A CA 1.602 53.673 52.037 0.058 0.000 0.631 110 A CB -0.722 18.317 19.000 0.065 0.000 0.814 110 A HN 0.067 nan 8.150 nan 0.000 0.446 111 V N -0.287 119.704 119.914 0.129 0.000 2.427 111 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 111 V C 2.650 178.809 176.094 0.108 0.000 1.051 111 V CA 2.022 64.430 62.300 0.181 0.000 1.048 111 V CB -0.715 31.317 31.823 0.349 0.000 0.666 111 V HN 0.507 nan 8.190 nan 0.000 0.456 112 R N 0.024 120.580 120.500 0.094 0.000 2.075 112 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 112 R C 2.353 178.677 176.300 0.041 0.000 1.126 112 R CA 2.007 58.151 56.100 0.074 0.000 0.963 112 R CB -0.486 29.850 30.300 0.059 0.000 0.858 112 R HN 0.706 nan 8.270 nan 0.000 0.435 113 I N -0.588 119.995 120.570 0.021 0.000 2.226 113 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 113 I C 2.425 178.522 176.117 -0.032 0.000 1.100 113 I CA 1.472 62.776 61.300 0.007 0.000 1.374 113 I CB -0.742 37.258 38.000 0.001 0.000 1.057 113 I HN 0.097 nan 8.210 nan 0.000 0.413 114 I N -0.101 120.426 120.570 -0.072 0.000 2.286 114 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 114 I C 2.573 178.513 176.117 -0.295 0.000 1.115 114 I CA 1.456 62.662 61.300 -0.157 0.000 1.392 114 I CB -0.616 37.280 38.000 -0.173 0.000 1.065 114 I HN 0.140 nan 8.210 nan 0.000 0.418 115 K N 0.967 121.137 120.400 -0.382 0.000 2.057 115 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 115 K C 2.148 178.436 176.600 -0.521 0.000 1.049 115 K CA 1.920 57.757 56.287 -0.750 0.000 0.931 115 K CB -0.565 31.608 32.500 -0.545 0.000 0.714 115 K HN 0.595 nan 8.250 nan 0.000 0.440 116 H N -0.599 118.349 119.070 -0.204 0.000 2.389 116 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 116 H C 2.129 177.399 175.328 -0.097 0.000 1.081 116 H CA 1.899 57.881 56.048 -0.110 0.000 1.345 116 H CB -0.064 29.655 29.762 -0.072 0.000 1.393 116 H HN 0.487 nan 8.280 nan 0.000 0.520 117 T N 1.438 115.916 114.554 -0.126 0.000 2.788 117 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 117 T C 2.488 177.077 174.700 -0.183 0.000 1.044 117 T CA 2.099 64.128 62.100 -0.119 0.000 1.139 117 T CB -0.805 nan 68.868 nan 0.000 0.867 117 T HN 0.177 nan 8.240 nan 0.000 0.454 118 L N 1.361 122.416 121.223 -0.280 0.000 2.046 118 L HA 0.235 4.575 4.340 -0.000 0.000 0.208 118 L C 2.617 179.225 176.870 -0.436 0.000 1.077 118 L CA 2.899 57.459 54.840 -0.467 0.000 0.747 118 L CB -1.972 nan 42.059 nan 0.000 0.896 118 L HN 0.722 nan 8.230 nan 0.000 0.432 119 D N -0.629 119.690 120.400 -0.136 0.000 2.144 119 D HA 0.117 4.757 4.640 -0.000 0.000 0.200 119 D C 2.282 178.567 176.300 -0.024 0.000 0.978 119 D CA 2.848 56.886 54.000 0.064 0.000 0.833 119 D CB -0.645 nan 40.800 nan 0.000 0.961 119 D HN 1.009 nan 8.370 nan 0.000 0.470 120 I N 0.241 120.770 120.570 -0.067 0.000 2.252 120 I HA 0.085 4.254 4.170 -0.000 0.000 0.245 120 I C 2.786 178.870 176.117 -0.056 0.000 1.102 120 I CA 1.307 62.585 61.300 -0.036 0.000 1.385 120 I CB -1.013 nan 38.000 nan 0.000 1.064 120 I HN 0.467 nan 8.210 nan 0.000 0.414 121 I N 0.318 120.823 120.570 -0.108 0.000 2.252 121 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 121 I C 2.514 178.562 176.117 -0.115 0.000 1.102 121 I CA 2.284 63.512 61.300 -0.120 0.000 1.385 121 I CB -0.490 37.406 38.000 -0.173 0.000 1.064 121 I HN 0.612 nan 8.210 nan 0.000 0.414 122 N N 0.375 118.987 118.700 -0.146 0.000 2.120 122 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 122 N C 1.774 177.278 175.510 -0.009 0.000 1.024 122 N CA 1.082 54.077 53.050 -0.091 0.000 0.852 122 N CB 0.029 38.492 38.487 -0.039 0.000 1.003 122 N HN 0.038 nan 8.380 nan 0.000 0.424 123 V N 0.402 120.320 119.914 0.007 0.000 2.358 123 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 123 V C 2.140 178.236 176.094 0.003 0.000 1.047 123 V CA 1.286 63.598 62.300 0.019 0.000 1.035 123 V CB -0.395 31.443 31.823 0.025 0.000 0.658 123 V HN 0.334 nan 8.190 nan 0.000 0.452 124 L N 0.009 121.225 121.223 -0.012 0.000 2.044 124 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 124 L C 2.745 179.606 176.870 -0.014 0.000 1.075 124 L CA 2.173 57.005 54.840 -0.013 0.000 0.747 124 L CB -0.800 41.247 42.059 -0.019 0.000 0.903 124 L HN 0.555 nan 8.230 nan 0.000 0.435 125 T N -5.014 109.525 114.554 -0.024 0.000 2.937 125 T HA -0.135 4.215 4.350 -0.000 0.000 0.260 125 T C 1.010 175.704 174.700 -0.011 0.000 1.051 125 T CA 0.552 62.639 62.100 -0.022 0.000 1.141 125 T CB -0.070 68.776 68.868 -0.037 0.000 0.879 125 T HN 0.330 nan 8.240 nan 0.000 0.459 126 D N 1.104 121.503 120.400 -0.003 0.000 2.835 126 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 126 D C -0.265 176.040 176.300 0.007 0.000 1.130 126 D CA 0.723 54.729 54.000 0.010 0.000 0.738 126 D CB -1.081 39.726 40.800 0.011 0.000 1.090 126 D HN 0.806 nan 8.370 nan 0.000 0.433 127 Q N -0.058 119.737 119.800 -0.009 0.000 2.391 127 Q HA 0.284 4.624 4.340 -0.000 0.000 0.279 127 Q C -0.672 175.294 176.000 -0.057 0.000 1.028 127 Q CA -0.760 55.032 55.803 -0.018 0.000 0.836 127 Q CB 1.196 29.918 28.738 -0.026 0.000 1.414 127 Q HN 0.143 nan 8.270 nan 0.000 0.397 128 N N 3.671 122.339 118.700 -0.053 0.000 2.223 128 N HA -0.083 4.657 4.740 -0.000 0.000 0.271 128 N C -1.603 173.762 175.510 -0.242 0.000 1.315 128 N CA -0.269 52.712 53.050 -0.115 0.000 0.835 128 N CB 0.869 39.337 38.487 -0.032 0.000 1.066 128 N HN 0.352 nan 8.380 nan 0.000 0.486 129 P HA -0.143 nan 4.420 nan 0.000 0.221 129 P C 1.071 178.198 177.300 -0.289 0.000 1.150 129 P CA 1.253 64.063 63.100 -0.483 0.000 0.800 129 P CB 0.157 31.308 31.700 -0.915 0.000 0.787 130 I N -0.181 120.265 120.570 -0.205 0.000 2.252 130 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 130 I C 2.875 178.965 176.117 -0.046 0.000 1.102 130 I CA 1.312 62.570 61.300 -0.071 0.000 1.385 130 I CB -0.786 37.227 38.000 0.021 0.000 1.064 130 I HN -0.042 nan 8.210 nan 0.000 0.414 131 Q N 1.093 120.862 119.800 -0.052 0.000 2.084 131 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 131 Q C 2.100 178.077 176.000 -0.039 0.000 0.978 131 Q CA 1.973 57.758 55.803 -0.030 0.000 0.844 131 Q CB -0.312 28.409 28.738 -0.029 0.000 0.898 131 Q HN 0.416 nan 8.270 nan 0.000 0.426 132 V N -0.659 119.215 119.914 -0.067 0.000 2.427 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 132 V C 2.288 178.352 176.094 -0.051 0.000 1.051 132 V CA 1.452 63.715 62.300 -0.062 0.000 1.048 132 V CB -0.802 30.970 31.823 -0.085 0.000 0.666 132 V HN 0.209 nan 8.190 nan 0.000 0.456 133 V N -0.046 119.832 119.914 -0.060 0.000 2.332 133 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 133 V C 2.505 178.591 176.094 -0.014 0.000 1.055 133 V CA 2.020 64.296 62.300 -0.040 0.000 1.038 133 V CB -0.339 31.458 31.823 -0.044 0.000 0.651 133 V HN 0.423 nan 8.190 nan 0.000 0.450 134 V N 0.208 120.119 119.914 -0.006 0.000 2.332 134 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 134 V C 2.358 178.458 176.094 0.009 0.000 1.055 134 V CA 2.422 64.728 62.300 0.010 0.000 1.038 134 V CB -0.655 31.179 31.823 0.018 0.000 0.651 134 V HN 0.609 nan 8.190 nan 0.000 0.450 135 D N -0.067 120.333 120.400 -0.000 0.000 2.117 135 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 135 D C 2.152 178.452 176.300 0.001 0.000 0.982 135 D CA 1.479 55.479 54.000 -0.000 0.000 0.828 135 D CB -0.099 40.697 40.800 -0.007 0.000 0.967 135 D HN 0.370 nan 8.370 nan 0.000 0.464 136 A N 0.248 123.066 122.820 -0.004 0.000 1.877 136 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 136 A C 2.510 180.099 177.584 0.008 0.000 1.186 136 A CA 1.139 53.176 52.037 0.000 0.000 0.620 136 A CB -0.735 18.260 19.000 -0.007 0.000 0.822 136 A HN 0.332 nan 8.150 nan 0.000 0.443 137 I N -1.354 119.223 120.570 0.011 0.000 2.286 137 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 137 I C 2.747 178.875 176.117 0.019 0.000 1.104 137 I CA 1.680 62.990 61.300 0.017 0.000 1.397 137 I CB -0.324 37.688 38.000 0.020 0.000 1.072 137 I HN 0.381 nan 8.210 nan 0.000 0.417 138 T N 0.668 115.234 114.554 0.019 0.000 2.746 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 138 T C 1.723 176.432 174.700 0.015 0.000 1.039 138 T CA 1.841 63.953 62.100 0.020 0.000 1.142 138 T CB -0.158 68.724 68.868 0.023 0.000 0.866 138 T HN 0.257 nan 8.240 nan 0.000 0.444 139 N N 0.469 119.176 118.700 0.012 0.000 2.142 139 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 139 N C 1.995 177.511 175.510 0.010 0.000 1.023 139 N CA 1.472 54.528 53.050 0.009 0.000 0.852 139 N CB -0.987 37.504 38.487 0.007 0.000 0.998 139 N HN 0.361 nan 8.380 nan 0.000 0.424 140 T N -0.482 114.081 114.554 0.014 0.000 3.118 140 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 140 T C 0.655 175.364 174.700 0.016 0.000 1.139 140 T CA 0.039 62.150 62.100 0.018 0.000 1.085 140 T CB -0.476 68.409 68.868 0.029 0.000 0.934 140 T HN 0.203 nan 8.240 nan 0.000 0.518 141 G N 3.827 112.634 108.800 0.012 0.000 2.404 141 G HA2 0.531 4.491 3.960 -0.000 0.000 0.316 141 G HA3 0.531 4.491 3.960 -0.000 0.000 0.316 141 G C -2.758 172.143 174.900 0.003 0.000 1.074 141 G CA -1.192 43.912 45.100 0.008 0.000 0.989 141 G HN 0.245 nan 8.290 nan 0.000 0.430 142 P HA 0.048 nan 4.420 nan 0.000 0.272 142 P C 0.984 178.279 177.300 -0.008 0.000 1.230 142 P CA -0.463 62.634 63.100 -0.005 0.000 0.788 142 P CB 1.282 32.978 31.700 -0.006 0.000 0.949 143 R N 1.033 121.529 120.500 -0.008 0.000 2.148 143 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 143 R C 0.213 176.506 176.300 -0.012 0.000 1.103 143 R CA 1.011 57.106 56.100 -0.009 0.000 0.983 143 R CB -0.017 30.280 30.300 -0.006 0.000 0.874 143 R HN 0.516 nan 8.270 nan 0.000 0.451 144 E N -0.495 119.698 120.200 -0.012 0.000 2.401 144 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 144 E C -1.602 174.990 176.600 -0.013 0.000 1.039 144 E CA -0.779 55.613 56.400 -0.013 0.000 0.814 144 E CB 2.072 31.765 29.700 -0.011 0.000 1.275 144 E HN 0.073 nan 8.360 nan 0.000 0.448 145 D N -0.104 120.288 120.400 -0.013 0.000 2.744 145 D HA 0.408 5.048 4.640 -0.000 0.000 0.304 145 D C -0.812 175.481 176.300 -0.012 0.000 1.179 145 D CA -0.402 53.591 54.000 -0.012 0.000 1.024 145 D CB 2.174 42.967 40.800 -0.012 0.000 1.453 145 D HN 0.472 nan 8.370 nan 0.000 0.529 146 T N -2.036 112.512 114.554 -0.011 0.000 3.631 146 T HA 0.242 4.592 4.350 -0.000 0.000 0.256 146 T C 0.117 174.811 174.700 -0.009 0.000 1.187 146 T CA -0.751 61.343 62.100 -0.010 0.000 1.667 146 T CB -0.286 68.575 68.868 -0.010 0.000 0.804 146 T HN 0.374 nan 8.240 nan 0.000 0.639 147 T N 0.592 115.141 114.554 -0.009 0.000 2.932 147 T HA 0.323 4.673 4.350 -0.000 0.000 0.312 147 T C 0.135 174.830 174.700 -0.007 0.000 1.071 147 T CA -0.659 61.436 62.100 -0.008 0.000 1.128 147 T CB 0.552 69.415 68.868 -0.008 0.000 0.984 147 T HN 0.540 nan 8.240 nan 0.000 0.549 148 R N 2.026 122.522 120.500 -0.006 0.000 2.215 148 R HA 0.517 4.857 4.340 -0.000 0.000 0.337 148 R C -1.088 175.209 176.300 -0.006 0.000 1.010 148 R CA -0.669 55.427 56.100 -0.006 0.000 0.871 148 R CB 1.339 31.636 30.300 -0.005 0.000 1.134 148 R HN 0.506 nan 8.270 nan 0.000 0.477 149 V N 1.985 121.896 119.914 -0.006 0.000 2.448 149 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 149 V C 0.616 176.707 176.094 -0.005 0.000 1.025 149 V CA -0.970 61.326 62.300 -0.006 0.000 0.859 149 V CB 1.898 33.717 31.823 -0.006 0.000 0.988 149 V HN 0.873 nan 8.190 nan 0.000 0.431 150 G N 2.445 111.242 108.800 -0.005 0.000 2.338 150 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 150 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 150 G C -0.052 174.846 174.900 -0.004 0.000 1.140 150 G CA -0.060 45.037 45.100 -0.004 0.000 0.860 150 G HN 1.157 nan 8.290 nan 0.000 0.470 151 G N -0.104 108.693 108.800 -0.004 0.000 2.733 151 G HA2 0.684 4.644 3.960 -0.000 0.000 0.297 151 G HA3 0.684 4.644 3.960 -0.000 0.000 0.297 151 G C 0.440 175.338 174.900 -0.004 0.000 1.422 151 G CA 0.424 45.522 45.100 -0.004 0.000 0.942 151 G HN 1.760 nan 8.290 nan 0.000 0.510 152 G N 0.706 109.504 108.800 -0.003 0.000 2.651 152 G HA2 0.102 4.062 3.960 -0.000 0.000 0.315 152 G HA3 0.102 4.062 3.960 -0.000 0.000 0.315 152 G C 1.325 176.223 174.900 -0.003 0.000 1.258 152 G CA 0.970 46.068 45.100 -0.003 0.000 1.002 152 G HN 2.036 nan 8.290 nan 0.000 0.551 153 G N 0.262 109.061 108.800 -0.003 0.000 3.284 153 G HA2 0.713 4.673 3.960 -0.000 0.000 0.236 153 G HA3 0.713 4.673 3.960 -0.000 0.000 0.236 153 G C 0.278 175.176 174.900 -0.003 0.000 1.158 153 G CA 1.717 46.816 45.100 -0.003 0.000 0.774 153 G HN 1.966 nan 8.290 nan 0.000 0.545 154 A N -1.027 121.791 122.820 -0.003 0.000 2.588 154 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 154 A C -1.223 176.359 177.584 -0.004 0.000 1.136 154 A CA -0.149 51.886 52.037 -0.004 0.000 0.681 154 A CB 0.861 19.859 19.000 -0.004 0.000 1.282 154 A HN 1.079 nan 8.150 nan 0.000 0.421 155 A N 0.671 123.489 122.820 -0.004 0.000 2.291 155 A HA 0.717 5.037 4.320 -0.000 0.000 0.311 155 A C -0.096 177.485 177.584 -0.005 0.000 1.224 155 A CA -0.447 51.587 52.037 -0.004 0.000 0.821 155 A CB 0.461 19.459 19.000 -0.004 0.000 1.172 155 A HN 0.717 nan 8.150 nan 0.000 0.494 156 R N 1.072 121.569 120.500 -0.005 0.000 2.643 156 R HA 0.689 5.029 4.340 -0.000 0.000 0.272 156 R C -0.620 175.676 176.300 -0.006 0.000 0.995 156 R CA -0.628 55.469 56.100 -0.006 0.000 1.032 156 R CB 1.663 31.960 30.300 -0.005 0.000 1.126 156 R HN 0.754 nan 8.270 nan 0.000 0.505 157 R N 1.313 121.809 120.500 -0.007 0.000 2.476 157 R HA 0.187 4.527 4.340 -0.000 0.000 0.305 157 R C -0.165 176.131 176.300 -0.007 0.000 0.965 157 R CA -0.479 55.617 56.100 -0.007 0.000 0.867 157 R CB 2.030 32.325 30.300 -0.008 0.000 1.176 157 R HN 0.584 nan 8.270 nan 0.000 0.447 158 Q N 1.561 121.357 119.800 -0.008 0.000 2.247 158 Q HA 0.292 4.632 4.340 -0.000 0.000 0.211 158 Q C -0.321 175.674 176.000 -0.008 0.000 0.861 158 Q CA 0.083 55.881 55.803 -0.007 0.000 0.949 158 Q CB 1.251 29.984 28.738 -0.007 0.000 1.115 158 Q HN 0.786 nan 8.270 nan 0.000 0.507 159 A N 0.146 122.960 122.820 -0.009 0.000 2.435 159 A HA -0.110 4.210 4.320 -0.000 0.000 0.686 159 A C -0.757 176.821 177.584 -0.011 0.000 0.138 159 A CA -0.012 52.019 52.037 -0.010 0.000 0.024 159 A CB -0.729 18.266 19.000 -0.009 0.000 3.974 159 A HN 0.151 nan 8.150 nan 0.000 0.548 160 V N 3.529 123.436 119.914 -0.012 0.000 2.876 160 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 160 V C 0.488 176.572 176.094 -0.017 0.000 1.085 160 V CA 0.007 62.298 62.300 -0.014 0.000 0.945 160 V CB 1.958 33.773 31.823 -0.014 0.000 1.017 160 V HN 1.274 nan 8.190 nan 0.000 0.428 161 D N 1.156 121.544 120.400 -0.020 0.000 2.631 161 D HA -0.080 4.560 4.640 -0.000 0.000 0.225 161 D C 0.983 177.264 176.300 -0.031 0.000 1.189 161 D CA 1.364 55.348 54.000 -0.027 0.000 0.871 161 D CB 0.982 41.762 40.800 -0.033 0.000 1.224 161 D HN 0.433 nan 8.370 nan 0.000 0.510 162 V N -0.891 118.998 119.914 -0.040 0.000 3.263 162 V HA 0.115 4.235 4.120 -0.000 0.000 0.248 162 V C 0.241 176.295 176.094 -0.066 0.000 1.145 162 V CA 0.533 62.806 62.300 -0.045 0.000 1.107 162 V CB -0.922 30.876 31.823 -0.042 0.000 0.797 162 V HN 0.846 nan 8.190 nan 0.000 0.467 163 S N 0.476 116.124 115.700 -0.087 0.000 4.311 163 S HA -0.120 4.350 4.470 -0.000 0.000 0.626 163 S C -0.997 173.483 174.600 -0.199 0.000 0.957 163 S CA 0.504 58.626 58.200 -0.130 0.000 1.234 163 S CB -1.873 61.269 63.200 -0.097 0.000 2.068 163 S HN 0.548 nan 8.310 nan 0.000 0.393 164 P HA -0.155 nan 4.420 nan 0.000 0.217 164 P C 1.619 178.755 177.300 -0.274 0.000 1.151 164 P CA 1.469 64.302 63.100 -0.443 0.000 0.849 164 P CB -0.026 30.955 31.700 -1.200 0.000 0.787 165 L N -1.347 119.748 121.223 -0.212 0.000 2.093 165 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 165 L C 2.794 179.643 176.870 -0.036 0.000 1.085 165 L CA 1.212 56.020 54.840 -0.053 0.000 0.755 165 L CB -0.628 41.434 42.059 0.005 0.000 0.904 165 L HN -0.112 nan 8.230 nan 0.000 0.435 166 R N 0.385 120.853 120.500 -0.055 0.000 2.120 166 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 166 R C 2.468 178.752 176.300 -0.027 0.000 1.123 166 R CA 1.120 57.200 56.100 -0.034 0.000 0.975 166 R CB -0.011 30.268 30.300 -0.035 0.000 0.866 166 R HN 0.271 nan 8.270 nan 0.000 0.446 167 R N -0.421 120.056 120.500 -0.039 0.000 2.083 167 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 167 R C 2.227 178.525 176.300 -0.004 0.000 1.137 167 R CA 1.736 57.822 56.100 -0.023 0.000 0.951 167 R CB -0.341 29.940 30.300 -0.031 0.000 0.851 167 R HN 0.109 nan 8.270 nan 0.000 0.434 168 V N 1.808 121.721 119.914 -0.000 0.000 2.343 168 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 168 V C 1.703 177.807 176.094 0.017 0.000 1.051 168 V CA 1.775 64.086 62.300 0.018 0.000 1.036 168 V CB -0.511 31.333 31.823 0.035 0.000 0.654 168 V HN 0.346 nan 8.190 nan 0.000 0.451 169 N N 0.027 118.734 118.700 0.011 0.000 2.171 169 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 169 N C 1.897 177.415 175.510 0.013 0.000 1.021 169 N CA 1.445 54.503 53.050 0.013 0.000 0.854 169 N CB -0.419 38.072 38.487 0.008 0.000 0.994 169 N HN 0.631 nan 8.380 nan 0.000 0.426 170 Q N 0.588 120.395 119.800 0.011 0.000 2.124 170 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 170 Q C 1.809 177.824 176.000 0.024 0.000 0.977 170 Q CA 1.484 57.297 55.803 0.016 0.000 0.850 170 Q CB -0.048 28.697 28.738 0.011 0.000 0.901 170 Q HN 0.337 nan 8.270 nan 0.000 0.429 171 A N 0.907 123.740 122.820 0.021 0.000 1.877 171 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 171 A C 1.984 179.584 177.584 0.026 0.000 1.186 171 A CA 1.464 53.517 52.037 0.025 0.000 0.620 171 A CB -0.647 18.366 19.000 0.021 0.000 0.822 171 A HN 0.487 nan 8.150 nan 0.000 0.443 172 I N -0.385 120.198 120.570 0.021 0.000 2.252 172 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 172 I C 2.949 179.073 176.117 0.011 0.000 1.102 172 I CA 0.959 62.269 61.300 0.016 0.000 1.385 172 I CB -0.390 37.620 38.000 0.017 0.000 1.064 172 I HN 0.349 nan 8.210 nan 0.000 0.414 173 A N 0.987 123.816 122.820 0.014 0.000 1.902 173 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 173 A C 2.328 179.916 177.584 0.006 0.000 1.181 173 A CA 1.376 53.418 52.037 0.009 0.000 0.623 173 A CB -0.758 18.251 19.000 0.014 0.000 0.818 173 A HN 0.364 nan 8.150 nan 0.000 0.443 174 L N -1.098 120.148 121.223 0.038 0.000 2.056 174 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 174 L C 2.598 179.498 176.870 0.050 0.000 1.078 174 L CA 1.184 56.075 54.840 0.085 0.000 0.749 174 L CB -0.326 41.807 42.059 0.124 0.000 0.901 174 L HN 0.501 nan 8.230 nan 0.000 0.433 175 L N -0.925 120.317 121.223 0.032 0.000 2.056 175 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 175 L C 2.465 179.315 176.870 -0.033 0.000 1.078 175 L CA 1.479 56.327 54.840 0.012 0.000 0.749 175 L CB -0.173 41.894 42.059 0.012 0.000 0.901 175 L HN 0.199 nan 8.230 nan 0.000 0.433 176 T N -0.251 114.280 114.554 -0.039 0.000 2.812 176 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 176 T C 1.762 176.406 174.700 -0.093 0.000 1.042 176 T CA 1.503 63.574 62.100 -0.049 0.000 1.140 176 T CB -0.119 68.733 68.868 -0.027 0.000 0.870 176 T HN 0.234 nan 8.240 nan 0.000 0.445 177 I N 1.455 121.937 120.570 -0.148 0.000 2.226 177 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 177 I C 2.443 178.316 176.117 -0.405 0.000 1.100 177 I CA 1.150 62.298 61.300 -0.253 0.000 1.374 177 I CB -0.746 37.089 38.000 -0.274 0.000 1.057 177 I HN 0.261 nan 8.210 nan 0.000 0.413 178 G N -0.263 108.245 108.800 -0.487 0.000 2.418 178 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 178 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 178 G C 1.757 176.549 174.900 -0.179 0.000 1.158 178 G CA 0.745 45.581 45.100 -0.440 0.000 0.771 178 G HN 0.568 nan 8.290 nan 0.000 0.545 179 A N 0.666 123.420 122.820 -0.110 0.000 1.902 179 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 179 A C 2.360 179.923 177.584 -0.034 0.000 1.181 179 A CA 1.868 53.874 52.037 -0.052 0.000 0.623 179 A CB -0.460 18.517 19.000 -0.039 0.000 0.818 179 A HN 0.294 nan 8.150 nan 0.000 0.443 180 R N 0.128 120.602 120.500 -0.043 0.000 2.081 180 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 180 R C 2.013 178.343 176.300 0.050 0.000 1.131 180 R CA 2.060 58.167 56.100 0.011 0.000 0.960 180 R CB -0.465 29.836 30.300 0.002 0.000 0.856 180 R HN 0.734 nan 8.270 nan 0.000 0.436 181 E N -0.352 119.824 120.200 -0.040 0.000 2.072 181 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 181 E C 1.837 178.463 176.600 0.043 0.000 0.985 181 E CA 1.035 57.415 56.400 -0.035 0.000 0.801 181 E CB -0.077 29.543 29.700 -0.133 0.000 0.750 181 E HN 0.440 nan 8.360 nan 0.000 0.452 182 A N 1.226 124.061 122.820 0.024 0.000 1.908 182 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 182 A C 2.371 179.993 177.584 0.063 0.000 1.181 182 A CA 1.875 53.937 52.037 0.042 0.000 0.627 182 A CB -0.749 18.265 19.000 0.022 0.000 0.818 182 A HN 0.401 nan 8.150 nan 0.000 0.445 183 A N -1.562 121.296 122.820 0.064 0.000 1.898 183 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 183 A C 2.086 179.702 177.584 0.054 0.000 1.181 183 A CA 1.416 53.478 52.037 0.041 0.000 0.620 183 A CB -0.669 18.337 19.000 0.010 0.000 0.819 183 A HN 0.559 nan 8.150 nan 0.000 0.442 184 F N 0.863 120.801 119.950 -0.021 0.000 2.075 184 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 184 F C 2.754 178.548 175.800 -0.010 0.000 1.113 184 F CA 1.989 59.979 58.000 -0.016 0.000 1.218 184 F CB -0.043 38.944 39.000 -0.021 0.000 0.984 184 F HN 0.306 nan 8.300 nan 0.000 0.472 185 R N 0.308 120.969 120.500 0.269 0.000 2.090 185 R HA 0.005 4.345 4.340 -0.000 0.000 0.228 185 R C -0.096 176.260 176.300 0.092 0.000 1.110 185 R CA 1.211 57.407 56.100 0.160 0.000 0.973 185 R CB -0.790 29.573 30.300 0.104 0.000 0.869 185 R HN 0.302 nan 8.270 nan 0.000 0.440 186 N N 0.001 118.741 118.700 0.067 0.000 2.402 186 N HA 0.304 5.044 4.740 -0.000 0.000 0.294 186 N C -1.452 174.069 175.510 0.019 0.000 1.203 186 N CA -0.789 52.282 53.050 0.036 0.000 0.838 186 N CB 2.513 41.018 38.487 0.031 0.000 1.306 186 N HN 0.018 nan 8.380 nan 0.000 0.510 187 I N 1.509 122.084 120.570 0.009 0.000 2.224 187 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 187 I C -1.144 174.970 176.117 -0.006 0.000 1.155 187 I CA 0.190 61.487 61.300 -0.004 0.000 1.297 187 I CB -0.664 37.333 38.000 -0.004 0.000 1.487 187 I HN 0.348 nan 8.210 nan 0.000 0.564 188 K N 3.932 124.326 120.400 -0.010 0.000 2.542 188 K HA 0.396 4.715 4.320 -0.000 0.000 0.259 188 K C -0.612 175.978 176.600 -0.018 0.000 0.932 188 K CA -0.828 55.453 56.287 -0.009 0.000 0.820 188 K CB 2.050 34.550 32.500 0.000 0.000 1.345 188 K HN 0.238 nan 8.250 nan 0.000 0.432 189 T N 1.302 115.845 114.554 -0.019 0.000 2.788 189 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 189 T C 1.492 176.181 174.700 -0.018 0.000 1.007 189 T CA -0.583 61.503 62.100 -0.023 0.000 1.005 189 T CB 0.791 69.645 68.868 -0.023 0.000 1.012 189 T HN 0.683 nan 8.240 nan 0.000 0.530 190 I N 0.599 121.158 120.570 -0.019 0.000 2.361 190 I HA -0.150 4.019 4.170 -0.000 0.000 0.251 190 I C 2.397 178.506 176.117 -0.012 0.000 1.133 190 I CA 1.541 62.832 61.300 -0.014 0.000 1.413 190 I CB -0.513 37.479 38.000 -0.013 0.000 1.073 190 I HN 0.766 nan 8.210 nan 0.000 0.424 191 A N 0.615 123.430 122.820 -0.009 0.000 1.898 191 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 191 A C 1.979 179.555 177.584 -0.014 0.000 1.181 191 A CA 1.846 53.877 52.037 -0.009 0.000 0.620 191 A CB -0.579 18.429 19.000 0.013 0.000 0.819 191 A HN 0.533 nan 8.150 nan 0.000 0.442 192 E N -0.008 120.188 120.200 -0.007 0.000 2.106 192 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 192 E C 2.214 178.809 176.600 -0.009 0.000 0.984 192 E CA 1.812 58.208 56.400 -0.007 0.000 0.806 192 E CB -0.751 28.948 29.700 -0.002 0.000 0.750 192 E HN 0.818 nan 8.360 nan 0.000 0.458 193 T N -0.404 114.146 114.554 -0.008 0.000 2.821 193 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 193 T C 1.852 176.545 174.700 -0.012 0.000 1.046 193 T CA 0.894 62.990 62.100 -0.006 0.000 1.139 193 T CB -0.352 68.514 68.868 -0.002 0.000 0.871 193 T HN 0.076 nan 8.240 nan 0.000 0.454 194 L N 1.916 123.128 121.223 -0.019 0.000 2.056 194 L HA 0.266 4.606 4.340 -0.000 0.000 0.207 194 L C 2.858 179.709 176.870 -0.032 0.000 1.078 194 L CA 1.746 56.570 54.840 -0.027 0.000 0.749 194 L CB -1.342 40.698 42.059 -0.032 0.000 0.901 194 L HN 0.351 nan 8.230 nan 0.000 0.433 195 A N -0.881 121.918 122.820 -0.035 0.000 1.877 195 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 195 A C 2.267 179.833 177.584 -0.029 0.000 1.186 195 A CA 1.736 53.748 52.037 -0.043 0.000 0.620 195 A CB -0.724 18.250 19.000 -0.043 0.000 0.822 195 A HN 0.506 nan 8.150 nan 0.000 0.443 196 E N -0.128 120.062 120.200 -0.017 0.000 2.077 196 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 196 E C 1.967 178.566 176.600 -0.002 0.000 0.989 196 E CA 1.681 58.076 56.400 -0.008 0.000 0.800 196 E CB -0.200 29.499 29.700 -0.001 0.000 0.746 196 E HN 0.596 nan 8.360 nan 0.000 0.452 197 E N 0.152 120.352 120.200 0.000 0.000 2.072 197 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 197 E C 2.103 178.707 176.600 0.008 0.000 0.985 197 E CA 1.175 57.582 56.400 0.012 0.000 0.801 197 E CB -0.512 29.191 29.700 0.006 0.000 0.750 197 E HN 0.400 nan 8.360 nan 0.000 0.452 198 L N -0.145 121.073 121.223 -0.008 0.000 2.027 198 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 198 L C 2.366 179.226 176.870 -0.017 0.000 1.074 198 L CA 1.311 56.142 54.840 -0.015 0.000 0.745 198 L CB -0.200 41.839 42.059 -0.034 0.000 0.898 198 L HN 0.219 nan 8.230 nan 0.000 0.433 199 I N 0.102 120.659 120.570 -0.021 0.000 2.226 199 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 199 I C 2.036 178.147 176.117 -0.010 0.000 1.100 199 I CA 1.162 62.450 61.300 -0.020 0.000 1.374 199 I CB -0.490 37.495 38.000 -0.024 0.000 1.057 199 I HN 0.376 nan 8.210 nan 0.000 0.413 200 N N 1.118 119.817 118.700 -0.002 0.000 2.120 200 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 200 N C 1.864 177.379 175.510 0.007 0.000 1.024 200 N CA 1.596 54.648 53.050 0.005 0.000 0.852 200 N CB -0.414 38.081 38.487 0.012 0.000 1.003 200 N HN 0.348 nan 8.380 nan 0.000 0.424 201 A N 0.697 123.523 122.820 0.010 0.000 1.898 201 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 201 A C 2.135 179.722 177.584 0.004 0.000 1.181 201 A CA 1.674 53.718 52.037 0.012 0.000 0.620 201 A CB -0.857 18.153 19.000 0.017 0.000 0.819 201 A HN 0.287 nan 8.150 nan 0.000 0.442 202 A N -1.648 121.170 122.820 -0.002 0.000 2.248 202 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 202 A C 1.762 179.343 177.584 -0.006 0.000 1.174 202 A CA 1.926 53.959 52.037 -0.007 0.000 0.750 202 A CB -0.243 18.747 19.000 -0.017 0.000 0.780 202 A HN 0.375 nan 8.150 nan 0.000 0.478 203 K N -2.247 118.151 120.400 -0.003 0.000 2.517 203 K HA 0.323 4.643 4.320 -0.000 0.000 0.210 203 K C 0.714 177.314 176.600 -0.001 0.000 1.166 203 K CA 0.781 57.067 56.287 -0.003 0.000 1.030 203 K CB 0.345 32.843 32.500 -0.003 0.000 0.974 203 K HN 0.670 nan 8.250 nan 0.000 0.585 204 G N 1.107 109.908 108.800 0.001 0.000 2.147 204 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 204 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 204 G C -0.218 174.683 174.900 0.001 0.000 1.005 204 G CA 0.493 45.594 45.100 0.001 0.000 0.713 204 G HN 0.507 nan 8.290 nan 0.000 0.515 205 S N -0.797 114.904 115.700 0.002 0.000 2.499 205 S HA 0.677 5.146 4.470 -0.000 0.000 0.279 205 S C 1.221 175.823 174.600 0.003 0.000 1.219 205 S CA 0.450 58.651 58.200 0.002 0.000 1.062 205 S CB 1.999 65.201 63.200 0.003 0.000 0.978 205 S HN 0.479 nan 8.310 nan 0.000 0.489 206 S N 2.376 118.076 115.700 -0.001 0.000 2.547 206 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 206 S C 2.078 176.677 174.600 -0.001 0.000 0.980 206 S CA 1.064 59.260 58.200 -0.006 0.000 0.941 206 S CB -0.725 62.467 63.200 -0.013 0.000 0.763 206 S HN 1.001 nan 8.310 nan 0.000 0.532 207 T N 0.973 115.532 114.554 0.009 0.000 2.788 207 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 207 T C 1.168 175.892 174.700 0.040 0.000 1.044 207 T CA 0.850 62.961 62.100 0.019 0.000 1.139 207 T CB -0.717 68.161 68.868 0.017 0.000 0.867 207 T HN 0.453 nan 8.240 nan 0.000 0.454 208 S N 0.567 116.292 115.700 0.042 0.000 2.560 208 S HA 0.177 4.646 4.470 -0.000 0.000 0.284 208 S C 0.596 175.256 174.600 0.101 0.000 1.327 208 S CA -0.767 57.477 58.200 0.072 0.000 1.055 208 S CB 0.350 63.583 63.200 0.055 0.000 0.868 208 S HN 0.386 nan 8.310 nan 0.000 0.506 209 Y N 2.782 123.080 120.300 -0.004 0.000 2.220 209 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 209 Y C 2.412 178.309 175.900 -0.005 0.000 1.129 209 Y CA 1.691 59.788 58.100 -0.004 0.000 1.161 209 Y CB -0.790 37.668 38.460 -0.003 0.000 0.997 209 Y HN 0.874 nan 8.280 nan 0.000 0.522 210 A N 0.258 123.220 122.820 0.236 0.000 1.873 210 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 210 A C 2.295 179.918 177.584 0.065 0.000 1.186 210 A CA 1.756 53.891 52.037 0.164 0.000 0.616 210 A CB -1.107 17.958 19.000 0.109 0.000 0.823 210 A HN 0.609 nan 8.150 nan 0.000 0.442 211 I N -0.743 119.850 120.570 0.038 0.000 2.315 211 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 211 I C 2.478 178.583 176.117 -0.019 0.000 1.117 211 I CA 1.726 63.032 61.300 0.008 0.000 1.404 211 I CB -0.106 37.899 38.000 0.008 0.000 1.071 211 I HN 0.392 nan 8.210 nan 0.000 0.419 212 K N 0.612 120.986 120.400 -0.043 0.000 2.057 212 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 212 K C 2.032 178.565 176.600 -0.111 0.000 1.049 212 K CA 1.240 57.475 56.287 -0.086 0.000 0.931 212 K CB 0.114 32.530 32.500 -0.139 0.000 0.714 212 K HN 0.076 nan 8.250 nan 0.000 0.440 213 K N 1.170 121.490 120.400 -0.135 0.000 2.097 213 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 213 K C 1.959 178.530 176.600 -0.047 0.000 1.050 213 K CA 0.857 57.078 56.287 -0.109 0.000 0.938 213 K CB -0.213 32.233 32.500 -0.090 0.000 0.718 213 K HN 0.157 nan 8.250 nan 0.000 0.442 214 K N 1.637 122.023 120.400 -0.023 0.000 2.032 214 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 214 K C 1.069 177.658 176.600 -0.019 0.000 1.048 214 K CA 1.738 58.018 56.287 -0.012 0.000 0.927 214 K CB -0.069 32.430 32.500 -0.002 0.000 0.712 214 K HN -0.017 nan 8.250 nan 0.000 0.441 215 D N 0.619 121.004 120.400 -0.026 0.000 2.178 215 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 215 D C 1.833 178.115 176.300 -0.030 0.000 0.974 215 D CA 0.758 54.743 54.000 -0.025 0.000 0.841 215 D CB -0.011 40.773 40.800 -0.027 0.000 0.953 215 D HN 0.451 nan 8.370 nan 0.000 0.478 216 E N 0.053 120.228 120.200 -0.041 0.000 2.031 216 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 216 E C 1.993 178.573 176.600 -0.032 0.000 0.994 216 E CA 0.486 56.861 56.400 -0.042 0.000 0.800 216 E CB 0.068 29.731 29.700 -0.063 0.000 0.752 216 E HN 0.076 nan 8.360 nan 0.000 0.447 217 L N 1.452 122.658 121.223 -0.029 0.000 2.056 217 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 217 L C 2.520 179.380 176.870 -0.017 0.000 1.078 217 L CA 2.167 56.994 54.840 -0.021 0.000 0.749 217 L CB -1.144 40.906 42.059 -0.015 0.000 0.901 217 L HN 0.389 nan 8.230 nan 0.000 0.433 218 E N -0.448 119.742 120.200 -0.016 0.000 2.150 218 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 218 E C 2.208 178.800 176.600 -0.014 0.000 0.985 218 E CA 0.806 57.198 56.400 -0.013 0.000 0.814 218 E CB -0.362 29.331 29.700 -0.011 0.000 0.752 218 E HN 0.373 nan 8.360 nan 0.000 0.466 219 R N 1.477 121.966 120.500 -0.017 0.000 2.073 219 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 219 R C 2.618 178.909 176.300 -0.015 0.000 1.134 219 R CA 1.959 58.049 56.100 -0.017 0.000 0.952 219 R CB -0.347 29.941 30.300 -0.020 0.000 0.850 219 R HN 0.287 nan 8.270 nan 0.000 0.433 220 V N -1.589 118.315 119.914 -0.017 0.000 2.358 220 V HA -0.006 4.114 4.120 -0.000 0.000 0.246 220 V C 2.319 178.405 176.094 -0.013 0.000 1.047 220 V CA 1.610 63.901 62.300 -0.015 0.000 1.035 220 V CB -1.120 30.693 31.823 -0.017 0.000 0.658 220 V HN 0.362 nan 8.190 nan 0.000 0.452 221 A N 0.825 123.638 122.820 -0.012 0.000 1.902 221 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 221 A C 2.271 179.849 177.584 -0.010 0.000 1.181 221 A CA 2.318 54.348 52.037 -0.011 0.000 0.623 221 A CB -0.645 18.348 19.000 -0.011 0.000 0.818 221 A HN 0.590 nan 8.150 nan 0.000 0.443 222 K N 0.294 120.688 120.400 -0.010 0.000 2.057 222 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 222 K C 2.157 178.752 176.600 -0.008 0.000 1.049 222 K CA 2.045 58.327 56.287 -0.008 0.000 0.931 222 K CB -0.425 32.070 32.500 -0.008 0.000 0.714 222 K HN 0.362 nan 8.250 nan 0.000 0.440 223 S N 0.630 116.324 115.700 -0.009 0.000 2.357 223 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 223 S C 0.292 174.887 174.600 -0.008 0.000 1.031 223 S CA 1.062 59.257 58.200 -0.009 0.000 0.982 223 S CB -0.443 62.751 63.200 -0.010 0.000 0.853 223 S HN 0.442 nan 8.310 nan 0.000 0.458 224 N N 1.922 120.617 118.700 -0.009 0.000 2.819 224 N HA 0.225 4.965 4.740 -0.000 0.000 0.284 224 N C 0.002 175.508 175.510 -0.007 0.000 1.196 224 N CA 0.196 53.241 53.050 -0.008 0.000 1.114 224 N CB 0.243 38.724 38.487 -0.009 0.000 1.437 224 N HN 0.198 nan 8.380 nan 0.000 0.518 225 R N 0.000 120.496 120.500 -0.007 0.000 2.786 225 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 225 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 225 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535