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 1znw_1_A DATA FIRST_RESID 20 DATA SEQUENCE VGRVVVLSGP SAVGKSTVVR cLRERIPNLH FSVSATTRAP RPGEVDGVDY DATA SEQUENCE HFIDPTRFQQ LIDQGELLEW AEIHGGLHRS GTLAQPVRAA AATGVPVLIE DATA SEQUENCE VDLAGARAIK KTMPEAVTVF LAPPSWQDLQ ARLIGRGTET ADVIQRRLDT DATA SEQUENCE ARIELAAQGD FDKVVVNRRL ESAcAELVSL LV 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.103 176.094 0.015 0.000 1.182 20 V CA 0.000 62.306 62.300 0.009 0.000 1.235 20 V CB 0.000 31.828 31.823 0.008 0.000 1.184 21 G N 3.012 111.823 108.800 0.018 0.000 2.432 21 G HA2 0.505 4.466 3.960 0.003 0.000 0.257 21 G HA3 0.505 4.466 3.960 0.003 0.000 0.257 21 G C -0.151 174.767 174.900 0.029 0.000 1.238 21 G CA -0.361 44.755 45.100 0.026 0.000 0.838 21 G HN 0.696 nan 8.290 nan 0.000 0.547 22 R N 0.043 120.563 120.500 0.033 0.000 2.539 22 R HA 0.345 4.686 4.340 0.003 0.000 0.275 22 R C -0.464 175.862 176.300 0.044 0.000 1.077 22 R CA -0.343 55.778 56.100 0.035 0.000 1.097 22 R CB 1.286 31.607 30.300 0.035 0.000 1.018 22 R HN 0.269 nan 8.270 nan 0.000 0.483 23 V N 3.654 123.593 119.914 0.041 0.000 2.384 23 V HA 0.304 4.426 4.120 0.003 0.000 0.287 23 V C -0.367 175.755 176.094 0.048 0.000 1.020 23 V CA -0.697 61.630 62.300 0.046 0.000 0.850 23 V CB 1.768 33.613 31.823 0.037 0.000 0.987 23 V HN 0.424 nan 8.190 nan 0.000 0.436 24 V N 5.629 125.577 119.914 0.058 0.000 2.448 24 V HA 0.444 4.566 4.120 0.003 0.000 0.295 24 V C -0.222 175.916 176.094 0.074 0.000 1.025 24 V CA -0.627 61.714 62.300 0.068 0.000 0.859 24 V CB 2.139 34.005 31.823 0.071 0.000 0.988 24 V HN 0.605 nan 8.190 nan 0.000 0.431 25 V N 6.339 126.305 119.914 0.085 0.000 2.333 25 V HA 0.379 4.500 4.120 0.003 0.000 0.274 25 V C -0.057 176.123 176.094 0.143 0.000 1.028 25 V CA -0.386 61.972 62.300 0.098 0.000 0.851 25 V CB 1.496 33.371 31.823 0.086 0.000 1.000 25 V HN 0.643 nan 8.190 nan 0.000 0.456 26 L N 4.605 125.900 121.223 0.120 0.000 2.264 26 L HA 0.671 5.012 4.340 0.003 0.000 0.289 26 L C 0.102 177.019 176.870 0.079 0.000 1.044 26 L CA 0.537 55.436 54.840 0.098 0.000 0.807 26 L CB 1.579 43.683 42.059 0.074 0.000 1.192 26 L HN 0.805 nan 8.230 nan 0.000 0.425 27 S N 2.571 118.291 115.700 0.033 0.000 2.819 27 S HA 1.005 5.477 4.470 0.003 0.000 0.299 27 S C -0.517 173.844 174.600 -0.398 0.000 1.192 27 S CA 0.140 58.304 58.200 -0.059 0.000 0.847 27 S CB 1.983 65.275 63.200 0.153 0.000 1.224 27 S HN 1.016 nan 8.310 nan 0.000 0.537 28 G N 0.716 109.180 108.800 -0.560 0.000 2.324 28 G HA2 0.382 4.344 3.960 0.003 0.000 0.293 28 G HA3 0.382 4.344 3.960 0.003 0.000 0.293 28 G C -3.547 171.003 174.900 -0.582 0.000 1.297 28 G CA -0.716 43.733 45.100 -1.086 0.000 0.853 28 G HN 0.580 nan 8.290 nan 0.000 0.535 29 P HA 0.282 nan 4.420 nan 0.000 0.266 29 P C 0.213 177.447 177.300 -0.111 0.000 1.195 29 P CA 0.031 63.045 63.100 -0.144 0.000 0.768 29 P CB 0.575 32.244 31.700 -0.052 0.000 0.838 30 S N 2.410 118.083 115.700 -0.045 0.000 2.629 30 S HA 0.258 4.729 4.470 0.003 0.000 0.302 30 S C 0.833 175.408 174.600 -0.042 0.000 1.244 30 S CA 0.577 58.758 58.200 -0.032 0.000 1.098 30 S CB -0.938 62.261 63.200 -0.003 0.000 0.858 30 S HN 0.754 nan 8.310 nan 0.000 0.502 31 A N 1.962 124.751 122.820 -0.052 0.000 2.971 31 A HA -0.122 4.199 4.320 0.003 0.000 0.280 31 A C 0.850 178.390 177.584 -0.073 0.000 1.430 31 A CA 0.413 52.417 52.037 -0.054 0.000 0.749 31 A CB -1.978 16.998 19.000 -0.040 0.000 1.038 31 A HN 0.959 nan 8.150 nan 0.000 0.510 32 V N -0.766 119.093 119.914 -0.092 0.000 3.590 32 V HA 0.501 4.623 4.120 0.003 0.000 0.265 32 V C 1.614 177.656 176.094 -0.087 0.000 1.239 32 V CA 1.934 64.174 62.300 -0.099 0.000 1.117 32 V CB 0.506 32.250 31.823 -0.132 0.000 0.818 32 V HN 2.501 nan 8.190 nan 0.000 0.451 33 G N 0.352 109.104 108.800 -0.080 0.000 2.338 33 G HA2 -0.142 3.820 3.960 0.003 0.000 0.115 33 G HA3 -0.142 3.820 3.960 0.003 0.000 0.115 33 G C 0.402 175.262 174.900 -0.066 0.000 1.053 33 G CA 0.224 45.285 45.100 -0.066 0.000 0.733 33 G HN 0.398 nan 8.290 nan 0.000 0.482 34 K N 0.155 120.514 120.400 -0.068 0.000 2.116 34 K HA 0.063 4.385 4.320 0.003 0.000 0.203 34 K C 2.665 179.232 176.600 -0.055 0.000 1.052 34 K CA 1.313 57.563 56.287 -0.062 0.000 0.952 34 K CB -0.032 32.434 32.500 -0.058 0.000 0.729 34 K HN 0.365 nan 8.250 nan 0.000 0.446 35 S N 0.577 116.247 115.700 -0.050 0.000 2.414 35 S HA -0.106 4.365 4.470 0.003 0.000 0.227 35 S C 2.007 176.558 174.600 -0.082 0.000 1.022 35 S CA 1.757 59.919 58.200 -0.063 0.000 0.958 35 S CB -0.349 62.827 63.200 -0.040 0.000 0.797 35 S HN 0.427 nan 8.310 nan 0.000 0.493 36 T N -0.171 114.344 114.554 -0.066 0.000 2.821 36 T HA 0.016 4.368 4.350 0.003 0.000 0.267 36 T C 1.778 176.434 174.700 -0.072 0.000 1.046 36 T CA 1.262 63.324 62.100 -0.065 0.000 1.139 36 T CB -0.880 67.958 68.868 -0.050 0.000 0.871 36 T HN 0.200 nan 8.240 nan 0.000 0.454 37 V N 1.411 121.284 119.914 -0.069 0.000 2.295 37 V HA -0.143 3.979 4.120 0.003 0.000 0.246 37 V C 2.925 178.966 176.094 -0.088 0.000 1.049 37 V CA 1.388 63.648 62.300 -0.065 0.000 1.024 37 V CB -0.737 31.054 31.823 -0.054 0.000 0.648 37 V HN 0.380 nan 8.190 nan 0.000 0.447 38 V N 0.018 119.860 119.914 -0.120 0.000 2.332 38 V HA -0.305 3.817 4.120 0.003 0.000 0.248 38 V C 2.570 178.522 176.094 -0.237 0.000 1.055 38 V CA 2.534 64.709 62.300 -0.209 0.000 1.038 38 V CB -0.781 30.851 31.823 -0.318 0.000 0.651 38 V HN 0.524 nan 8.190 nan 0.000 0.450 39 R N -0.580 119.807 120.500 -0.187 0.000 2.081 39 R HA -0.206 4.136 4.340 0.003 0.000 0.235 39 R C 2.440 178.671 176.300 -0.114 0.000 1.131 39 R CA 2.055 58.059 56.100 -0.158 0.000 0.960 39 R CB -0.817 29.413 30.300 -0.116 0.000 0.856 39 R HN 0.596 nan 8.270 nan 0.000 0.436 40 c N 0.533 119.079 118.600 -0.089 0.000 2.413 40 c HA -0.038 4.533 4.570 0.003 0.000 0.276 40 c C 2.513 176.567 174.090 -0.060 0.000 1.248 40 c CA 0.741 57.033 56.329 -0.063 0.000 1.742 40 c CB -1.068 41.412 42.510 -0.049 0.000 2.017 40 c HN 0.605 nan 8.230 nan 0.000 0.481 41 L N 0.195 121.375 121.223 -0.072 0.000 2.083 41 L HA -0.095 4.247 4.340 0.003 0.000 0.209 41 L C 3.014 179.850 176.870 -0.056 0.000 1.083 41 L CA 1.586 56.393 54.840 -0.055 0.000 0.752 41 L CB -0.632 41.397 42.059 -0.051 0.000 0.899 41 L HN 0.347 nan 8.230 nan 0.000 0.433 42 R N -0.490 119.953 120.500 -0.095 0.000 2.148 42 R HA -0.089 4.253 4.340 0.003 0.000 0.223 42 R C 2.015 178.284 176.300 -0.052 0.000 1.088 42 R CA 0.637 56.687 56.100 -0.084 0.000 0.985 42 R CB -0.034 30.178 30.300 -0.147 0.000 0.880 42 R HN 0.352 nan 8.270 nan 0.000 0.451 43 E N 0.410 120.579 120.200 -0.052 0.000 2.158 43 E HA -0.092 4.259 4.350 0.003 0.000 0.191 43 E C 1.810 178.396 176.600 -0.022 0.000 0.982 43 E CA 0.827 57.206 56.400 -0.035 0.000 0.823 43 E CB 0.090 29.767 29.700 -0.037 0.000 0.766 43 E HN 0.190 nan 8.360 nan 0.000 0.468 44 R N 0.068 120.555 120.500 -0.022 0.000 2.127 44 R HA 0.170 4.512 4.340 0.003 0.000 0.217 44 R C 0.764 177.062 176.300 -0.004 0.000 1.074 44 R CA 0.467 56.559 56.100 -0.012 0.000 0.991 44 R CB 0.329 30.621 30.300 -0.013 0.000 0.895 44 R HN 0.026 nan 8.270 nan 0.000 0.450 45 I N 2.167 122.736 120.570 -0.002 0.000 2.371 45 I HA 0.195 4.367 4.170 0.003 0.000 0.282 45 I C -1.671 174.453 176.117 0.012 0.000 1.031 45 I CA -2.094 59.211 61.300 0.009 0.000 1.180 45 I CB 1.978 39.988 38.000 0.017 0.000 1.336 45 I HN -0.074 nan 8.210 nan 0.000 0.467 46 P HA -0.160 nan 4.420 nan 0.000 0.218 46 P C 0.569 177.885 177.300 0.025 0.000 1.148 46 P CA 1.492 64.600 63.100 0.014 0.000 0.822 46 P CB 0.022 31.729 31.700 0.011 0.000 0.784 47 N N -0.633 118.087 118.700 0.033 0.000 2.275 47 N HA 0.046 4.788 4.740 0.003 0.000 0.236 47 N C 0.077 175.632 175.510 0.074 0.000 1.154 47 N CA -0.552 52.527 53.050 0.049 0.000 0.866 47 N CB -0.769 37.742 38.487 0.039 0.000 1.093 47 N HN 0.006 nan 8.380 nan 0.000 0.515 48 L N 2.227 123.491 121.223 0.070 0.000 2.559 48 L HA 0.088 4.430 4.340 0.003 0.000 0.274 48 L C -0.200 176.760 176.870 0.150 0.000 1.205 48 L CA 0.199 55.096 54.840 0.094 0.000 0.907 48 L CB -0.156 41.940 42.059 0.061 0.000 1.153 48 L HN 0.283 nan 8.230 nan 0.000 0.490 49 H N 5.254 124.369 119.070 0.075 0.000 2.705 49 H HA 0.247 4.804 4.556 0.003 0.000 0.291 49 H C -1.161 174.251 175.328 0.141 0.000 1.085 49 H CA -0.444 55.656 56.048 0.087 0.000 1.357 49 H CB 0.210 30.001 29.762 0.050 0.000 1.419 49 H HN 0.525 nan 8.280 nan 0.000 0.462 50 F N 4.518 124.222 119.950 -0.410 0.000 2.421 50 F HA 0.219 4.748 4.527 0.003 0.000 0.358 50 F C 0.425 175.868 175.800 -0.596 0.000 1.115 50 F CA -0.355 57.429 58.000 -0.360 0.000 1.160 50 F CB 0.447 39.320 39.000 -0.212 0.000 1.123 50 F HN 0.504 nan 8.300 nan 0.000 0.508 51 S N 4.647 119.864 115.700 -0.805 0.000 2.563 51 S HA 0.157 4.628 4.470 0.003 0.000 0.294 51 S C -0.424 173.812 174.600 -0.607 0.000 1.279 51 S CA -0.481 57.359 58.200 -0.601 0.000 1.069 51 S CB -0.069 62.892 63.200 -0.398 0.000 0.828 51 S HN 0.442 nan 8.310 nan 0.000 0.497 52 V N 6.502 126.238 119.914 -0.297 0.000 2.318 52 V HA 0.244 4.366 4.120 0.003 0.000 0.271 52 V C 0.416 176.468 176.094 -0.071 0.000 1.030 52 V CA -0.597 61.555 62.300 -0.246 0.000 0.844 52 V CB 0.962 32.666 31.823 -0.198 0.000 1.015 52 V HN 0.944 nan 8.190 nan 0.000 0.460 53 S N 3.937 119.555 115.700 -0.136 0.000 2.560 53 S HA 0.432 4.904 4.470 0.003 0.000 0.284 53 S C 0.662 175.397 174.600 0.224 0.000 1.327 53 S CA -0.158 58.087 58.200 0.074 0.000 1.055 53 S CB 0.909 64.190 63.200 0.135 0.000 0.868 53 S HN 0.999 nan 8.310 nan 0.000 0.506 54 A N 2.733 125.711 122.820 0.263 0.000 2.425 54 A HA 0.580 4.902 4.320 0.003 0.000 0.249 54 A C 0.466 178.262 177.584 0.353 0.000 1.084 54 A CA -0.202 52.020 52.037 0.307 0.000 0.781 54 A CB 0.444 19.611 19.000 0.278 0.000 1.019 54 A HN 0.687 nan 8.150 nan 0.000 0.490 55 T N -0.718 113.955 114.554 0.197 0.000 2.894 55 T HA 0.503 4.854 4.350 0.003 0.000 0.309 55 T C 0.717 175.439 174.700 0.036 0.000 1.208 55 T CA 0.280 62.409 62.100 0.048 0.000 1.016 55 T CB 1.346 70.086 68.868 -0.214 0.000 1.192 55 T HN 1.093 nan 8.240 nan 0.000 0.491 56 T N 0.177 114.691 114.554 -0.066 0.000 3.069 56 T HA 0.247 4.599 4.350 0.003 0.000 0.252 56 T C 0.807 175.460 174.700 -0.078 0.000 1.053 56 T CA -0.422 61.654 62.100 -0.040 0.000 0.964 56 T CB -0.225 68.572 68.868 -0.118 0.000 1.005 56 T HN 0.758 nan 8.240 nan 0.000 0.532 57 R N 1.196 121.527 120.500 -0.282 0.000 2.707 57 R HA 0.693 5.035 4.340 0.003 0.000 0.270 57 R C 0.101 176.326 176.300 -0.124 0.000 1.083 57 R CA -0.466 55.385 56.100 -0.415 0.000 1.182 57 R CB 0.245 29.973 30.300 -0.953 0.000 1.084 57 R HN 0.093 nan 8.270 nan 0.000 0.528 58 A N 2.260 124.990 122.820 -0.151 0.000 2.351 58 A HA 0.386 4.708 4.320 0.003 0.000 0.257 58 A C -2.022 175.374 177.584 -0.313 0.000 1.087 58 A CA -1.714 50.212 52.037 -0.186 0.000 0.798 58 A CB -0.201 18.708 19.000 -0.152 0.000 1.033 58 A HN 0.727 nan 8.150 nan 0.000 0.488 59 P HA 0.201 nan 4.420 nan 0.000 0.271 59 P C -0.563 176.556 177.300 -0.302 0.000 1.216 59 P CA 0.037 62.652 63.100 -0.808 0.000 0.776 59 P CB 0.476 31.478 31.700 -1.163 0.000 0.881 60 R N 3.221 123.644 120.500 -0.129 0.000 2.531 60 R HA 0.337 4.679 4.340 0.003 0.000 0.273 60 R C -1.984 174.286 176.300 -0.050 0.000 1.070 60 R CA -1.637 54.431 56.100 -0.053 0.000 1.112 60 R CB -0.723 29.588 30.300 0.019 0.000 1.049 60 R HN 0.377 nan 8.270 nan 0.000 0.508 61 P HA -0.055 nan 4.420 nan 0.000 0.264 61 P C 0.549 177.852 177.300 0.005 0.000 1.183 61 P CA 1.079 64.165 63.100 -0.024 0.000 0.763 61 P CB 0.594 32.284 31.700 -0.018 0.000 0.807 62 G N 1.664 110.471 108.800 0.010 0.000 2.253 62 G HA2 -0.240 3.721 3.960 0.003 0.000 0.251 62 G HA3 -0.240 3.721 3.960 0.003 0.000 0.251 62 G C 0.054 174.992 174.900 0.062 0.000 0.998 62 G CA -0.242 44.877 45.100 0.032 0.000 0.621 62 G HN 0.563 nan 8.290 nan 0.000 0.524 63 E N 0.005 120.255 120.200 0.083 0.000 2.331 63 E HA 0.519 4.871 4.350 0.003 0.000 0.272 63 E C -0.312 176.392 176.600 0.173 0.000 1.036 63 E CA -0.412 56.095 56.400 0.178 0.000 0.864 63 E CB 2.110 32.006 29.700 0.326 0.000 1.035 63 E HN 0.129 nan 8.360 nan 0.000 0.408 64 V N 2.933 122.975 119.914 0.214 0.000 2.448 64 V HA 0.060 4.182 4.120 0.003 0.000 0.295 64 V C -0.331 175.914 176.094 0.252 0.000 1.025 64 V CA -0.912 61.493 62.300 0.174 0.000 0.859 64 V CB 1.750 33.629 31.823 0.093 0.000 0.988 64 V HN 0.663 nan 8.190 nan 0.000 0.431 65 D N 3.600 124.179 120.400 0.298 0.000 2.450 65 D HA 0.390 5.032 4.640 0.003 0.000 0.247 65 D C 1.176 177.511 176.300 0.059 0.000 1.162 65 D CA 2.031 56.212 54.000 0.302 0.000 0.879 65 D CB 0.889 41.889 40.800 0.334 0.000 1.163 65 D HN 0.971 nan 8.370 nan 0.000 0.472 66 G N 1.698 110.385 108.800 -0.189 0.000 2.194 66 G HA2 -0.248 3.714 3.960 0.003 0.000 0.236 66 G HA3 -0.248 3.714 3.960 0.003 0.000 0.236 66 G C 0.806 175.555 174.900 -0.251 0.000 0.987 66 G CA 0.283 45.174 45.100 -0.347 0.000 0.635 66 G HN 0.514 nan 8.290 nan 0.000 0.520 67 V N -0.131 119.689 119.914 -0.156 0.000 3.054 67 V HA 0.171 4.293 4.120 0.003 0.000 0.227 67 V C 2.081 178.096 176.094 -0.131 0.000 1.252 67 V CA 1.611 63.861 62.300 -0.082 0.000 1.279 67 V CB -0.067 31.755 31.823 -0.003 0.000 1.118 67 V HN 0.229 nan 8.190 nan 0.000 0.504 68 D N -1.331 119.013 120.400 -0.095 0.000 2.149 68 D HA 0.051 4.692 4.640 0.003 0.000 0.206 68 D C -0.160 175.805 176.300 -0.558 0.000 0.967 68 D CA 1.465 55.361 54.000 -0.173 0.000 0.848 68 D CB 0.455 41.321 40.800 0.111 0.000 0.998 68 D HN 0.361 nan 8.370 nan 0.000 0.474 69 Y N -1.214 118.848 120.300 -0.396 0.000 2.625 69 Y HA 0.233 4.785 4.550 0.003 0.000 0.338 69 Y C -0.130 175.311 175.900 -0.765 0.000 1.123 69 Y CA -0.995 56.714 58.100 -0.651 0.000 1.046 69 Y CB 1.408 39.254 38.460 -1.023 0.000 1.299 69 Y HN -0.106 nan 8.280 nan 0.000 0.464 70 H N 2.126 121.061 119.070 -0.224 0.000 2.705 70 H HA 0.244 4.802 4.556 0.003 0.000 0.291 70 H C -1.251 173.965 175.328 -0.187 0.000 1.085 70 H CA -0.385 55.581 56.048 -0.137 0.000 1.357 70 H CB 0.208 29.957 29.762 -0.021 0.000 1.419 70 H HN 0.354 nan 8.280 nan 0.000 0.462 71 F N 4.984 125.056 119.950 0.202 0.000 2.434 71 F HA 0.182 4.711 4.527 0.003 0.000 0.358 71 F C 1.093 176.965 175.800 0.120 0.000 1.136 71 F CA -0.509 57.566 58.000 0.125 0.000 1.157 71 F CB -0.026 39.013 39.000 0.065 0.000 1.167 71 F HN 0.383 nan 8.300 nan 0.000 0.539 72 I N -0.493 120.232 120.570 0.259 0.000 2.957 72 I HA 0.687 4.858 4.170 0.003 0.000 0.310 72 I C -0.792 175.424 176.117 0.166 0.000 1.063 72 I CA -1.358 60.062 61.300 0.201 0.000 1.033 72 I CB 2.002 40.113 38.000 0.186 0.000 1.230 72 I HN 0.322 nan 8.210 nan 0.000 0.447 73 D N 2.100 122.573 120.400 0.123 0.000 2.312 73 D HA 0.397 5.038 4.640 0.003 0.000 0.248 73 D C -2.230 174.127 176.300 0.096 0.000 1.086 73 D CA -2.296 51.755 54.000 0.086 0.000 0.948 73 D CB 0.848 41.682 40.800 0.057 0.000 1.162 73 D HN 0.273 nan 8.370 nan 0.000 0.446 74 P HA -0.140 nan 4.420 nan 0.000 0.216 74 P C 1.152 178.492 177.300 0.066 0.000 1.150 74 P CA 1.647 64.776 63.100 0.047 0.000 0.843 74 P CB 0.078 31.786 31.700 0.013 0.000 0.787 75 T N -0.668 113.913 114.554 0.045 0.000 2.737 75 T HA -0.161 4.191 4.350 0.003 0.000 0.265 75 T C 1.928 176.645 174.700 0.027 0.000 1.038 75 T CA 1.481 63.597 62.100 0.028 0.000 1.144 75 T CB -0.495 68.383 68.868 0.017 0.000 0.866 75 T HN 0.006 nan 8.240 nan 0.000 0.434 76 R N 0.714 121.239 120.500 0.041 0.000 2.096 76 R HA 0.029 4.370 4.340 0.003 0.000 0.235 76 R C 1.938 178.244 176.300 0.010 0.000 1.127 76 R CA 1.330 57.442 56.100 0.021 0.000 0.968 76 R CB -1.152 29.168 30.300 0.033 0.000 0.861 76 R HN 0.442 nan 8.270 nan 0.000 0.440 77 F N 0.631 120.535 119.950 -0.076 0.000 2.134 77 F HA -0.182 4.346 4.527 0.002 0.000 0.299 77 F C 2.316 177.992 175.800 -0.207 0.000 1.097 77 F CA 1.928 59.853 58.000 -0.125 0.000 1.264 77 F CB -0.213 38.723 39.000 -0.107 0.000 1.001 77 F HN 0.161 nan 8.300 nan 0.000 0.479 78 Q N 0.517 120.338 119.800 0.035 0.000 2.084 78 Q HA -0.232 4.110 4.340 0.003 0.000 0.202 78 Q C 2.132 178.056 176.000 -0.127 0.000 0.978 78 Q CA 1.944 57.698 55.803 -0.082 0.000 0.844 78 Q CB -0.352 28.360 28.738 -0.044 0.000 0.898 78 Q HN 0.524 nan 8.270 nan 0.000 0.426 79 Q N -0.398 119.345 119.800 -0.094 0.000 2.077 79 Q HA -0.184 4.158 4.340 0.003 0.000 0.206 79 Q C 2.146 178.055 176.000 -0.151 0.000 0.989 79 Q CA 1.737 57.481 55.803 -0.099 0.000 0.853 79 Q CB -0.257 28.439 28.738 -0.070 0.000 0.907 79 Q HN 0.408 nan 8.270 nan 0.000 0.418 80 L N 0.132 121.219 121.223 -0.225 0.000 2.046 80 L HA -0.216 4.126 4.340 0.003 0.000 0.208 80 L C 2.347 179.031 176.870 -0.310 0.000 1.077 80 L CA 0.934 55.599 54.840 -0.291 0.000 0.747 80 L CB -0.499 41.308 42.059 -0.420 0.000 0.896 80 L HN 0.249 nan 8.230 nan 0.000 0.432 81 I N 0.133 120.458 120.570 -0.408 0.000 2.118 81 I HA -0.350 3.822 4.170 0.003 0.000 0.241 81 I C 2.103 178.126 176.117 -0.158 0.000 1.070 81 I CA 1.541 62.627 61.300 -0.358 0.000 1.327 81 I CB -0.432 37.243 38.000 -0.540 0.000 1.034 81 I HN 0.272 nan 8.210 nan 0.000 0.405 82 D N 0.185 120.506 120.400 -0.133 0.000 2.178 82 D HA -0.168 4.474 4.640 0.003 0.000 0.202 82 D C 2.016 178.282 176.300 -0.057 0.000 0.974 82 D CA 1.063 55.022 54.000 -0.069 0.000 0.841 82 D CB -0.218 40.547 40.800 -0.059 0.000 0.953 82 D HN 0.466 nan 8.370 nan 0.000 0.478 83 Q N -0.508 119.245 119.800 -0.079 0.000 2.403 83 Q HA 0.242 4.584 4.340 0.003 0.000 0.203 83 Q C 0.818 176.785 176.000 -0.056 0.000 0.932 83 Q CA 0.279 56.044 55.803 -0.063 0.000 0.945 83 Q CB 0.608 29.303 28.738 -0.073 0.000 1.045 83 Q HN 0.226 nan 8.270 nan 0.000 0.511 84 G N 1.485 110.252 108.800 -0.054 0.000 2.273 84 G HA2 -0.265 3.697 3.960 0.003 0.000 0.280 84 G HA3 -0.265 3.697 3.960 0.003 0.000 0.280 84 G C 0.357 175.227 174.900 -0.050 0.000 1.047 84 G CA 0.221 45.300 45.100 -0.034 0.000 0.869 84 G HN 0.334 nan 8.290 nan 0.000 0.502 85 E N -1.124 119.021 120.200 -0.092 0.000 2.474 85 E HA 0.170 4.521 4.350 0.003 0.000 0.195 85 E C 0.763 177.296 176.600 -0.111 0.000 1.039 85 E CA 0.058 56.395 56.400 -0.104 0.000 0.881 85 E CB 0.493 30.113 29.700 -0.133 0.000 0.970 85 E HN 0.378 nan 8.360 nan 0.000 0.486 86 L N 1.302 122.471 121.223 -0.089 0.000 2.322 86 L HA 0.292 4.634 4.340 0.003 0.000 0.281 86 L C 1.492 178.386 176.870 0.041 0.000 1.014 86 L CA -0.188 54.629 54.840 -0.039 0.000 0.815 86 L CB 1.565 43.610 42.059 -0.023 0.000 1.247 86 L HN -0.017 nan 8.230 nan 0.000 0.421 87 L N 1.645 122.891 121.223 0.038 0.000 2.156 87 L HA -0.093 4.249 4.340 0.003 0.000 0.208 87 L C 0.188 177.100 176.870 0.069 0.000 1.095 87 L CA 0.872 55.737 54.840 0.041 0.000 0.770 87 L CB 0.040 42.111 42.059 0.020 0.000 0.914 87 L HN 0.704 nan 8.230 nan 0.000 0.439 88 E N -1.173 119.095 120.200 0.113 0.000 2.407 88 E HA 0.369 4.721 4.350 0.003 0.000 0.279 88 E C -1.378 175.384 176.600 0.270 0.000 1.012 88 E CA -0.954 55.518 56.400 0.120 0.000 0.800 88 E CB 0.833 30.556 29.700 0.039 0.000 1.276 88 E HN 0.124 nan 8.360 nan 0.000 0.452 89 W N 0.516 121.864 121.300 0.080 0.000 3.074 89 W HA 0.895 5.556 4.660 0.000 0.000 0.332 89 W C -1.838 174.740 176.519 0.100 0.000 1.253 89 W CA -0.905 56.535 57.345 0.158 0.000 1.180 89 W CB 0.776 30.417 29.460 0.302 0.000 1.445 89 W HN 1.018 nan 8.180 nan 0.000 0.573 90 A N 1.095 124.034 122.820 0.199 0.000 2.587 90 A HA 0.570 4.892 4.320 0.003 0.000 0.293 90 A C -0.757 176.884 177.584 0.095 0.000 1.087 90 A CA -0.772 51.222 52.037 -0.071 0.000 0.692 90 A CB 1.875 20.822 19.000 -0.089 0.000 1.291 90 A HN 0.500 nan 8.150 nan 0.000 0.407 91 E N 1.221 121.422 120.200 0.002 0.000 2.354 91 E HA 0.350 4.702 4.350 0.003 0.000 0.269 91 E C -0.593 175.919 176.600 -0.146 0.000 1.036 91 E CA -0.145 56.244 56.400 -0.018 0.000 0.876 91 E CB 1.015 30.721 29.700 0.011 0.000 1.009 91 E HN 0.411 nan 8.360 nan 0.000 0.416 92 I N 1.200 121.590 120.570 -0.301 0.000 2.493 92 I HA 0.137 4.309 4.170 0.003 0.000 0.298 92 I C 0.398 176.321 176.117 -0.323 0.000 0.998 92 I CA -0.691 60.335 61.300 -0.458 0.000 1.137 92 I CB 0.471 37.950 38.000 -0.868 0.000 1.310 92 I HN 0.702 nan 8.210 nan 0.000 0.445 93 H N 3.708 122.699 119.070 -0.132 0.000 2.604 93 H HA -0.169 4.389 4.556 0.003 0.000 0.321 93 H C 1.276 176.573 175.328 -0.052 0.000 1.132 93 H CA 0.575 56.585 56.048 -0.063 0.000 1.129 93 H CB -1.107 28.637 29.762 -0.029 0.000 1.526 93 H HN 1.149 nan 8.280 nan 0.000 0.415 94 G N -0.836 107.988 108.800 0.039 0.000 2.198 94 G HA2 -0.094 3.868 3.960 0.003 0.000 0.260 94 G HA3 -0.094 3.868 3.960 0.003 0.000 0.260 94 G C 1.113 176.021 174.900 0.014 0.000 1.025 94 G CA 1.114 46.227 45.100 0.023 0.000 0.769 94 G HN 1.748 nan 8.290 nan 0.000 0.507 95 G N -1.897 106.895 108.800 -0.013 0.000 2.163 95 G HA2 -0.067 3.895 3.960 0.003 0.000 0.213 95 G HA3 -0.067 3.895 3.960 0.003 0.000 0.213 95 G C 1.134 176.036 174.900 0.003 0.000 0.991 95 G CA 0.929 46.025 45.100 -0.006 0.000 0.653 95 G HN 1.592 nan 8.290 nan 0.000 0.518 96 L N 1.106 122.342 121.223 0.021 0.000 2.021 96 L HA 0.151 4.493 4.340 0.003 0.000 0.215 96 L C 1.206 178.151 176.870 0.124 0.000 1.074 96 L CA 3.339 58.232 54.840 0.088 0.000 0.760 96 L CB -0.385 41.786 42.059 0.186 0.000 0.889 96 L HN 0.969 nan 8.230 nan 0.000 0.433 97 H N -4.120 114.936 119.070 -0.024 0.000 2.950 97 H HA 0.740 5.298 4.556 0.003 0.000 0.272 97 H C -0.728 174.515 175.328 -0.141 0.000 1.495 97 H CA -1.350 54.642 56.048 -0.092 0.000 1.183 97 H CB 0.634 30.338 29.762 -0.096 0.000 1.867 97 H HN -0.054 nan 8.280 nan 0.000 0.597 98 R N 0.100 120.479 120.500 -0.201 0.000 2.795 98 R HA 0.777 5.119 4.340 0.003 0.000 0.275 98 R C -1.322 174.785 176.300 -0.322 0.000 0.981 98 R CA -0.982 54.897 56.100 -0.368 0.000 0.917 98 R CB 2.585 32.444 30.300 -0.735 0.000 1.202 98 R HN 0.697 nan 8.270 nan 0.000 0.469 99 S N -0.447 115.204 115.700 -0.082 0.000 2.564 99 S HA 0.901 5.373 4.470 0.003 0.000 0.274 99 S C -0.969 173.877 174.600 0.409 0.000 1.124 99 S CA -0.707 57.589 58.200 0.160 0.000 0.869 99 S CB 2.383 65.674 63.200 0.151 0.000 1.105 99 S HN 0.833 nan 8.310 nan 0.000 0.472 100 G N 0.286 109.366 108.800 0.467 0.000 2.430 100 G HA2 0.524 4.486 3.960 0.003 0.000 0.300 100 G HA3 0.524 4.486 3.960 0.003 0.000 0.300 100 G C -1.711 173.324 174.900 0.225 0.000 1.330 100 G CA -0.531 44.799 45.100 0.383 0.000 0.813 100 G HN 0.586 nan 8.290 nan 0.000 0.487 101 T N 1.403 116.042 114.554 0.141 0.000 2.749 101 T HA 0.522 4.874 4.350 0.003 0.000 0.287 101 T C 0.342 175.055 174.700 0.021 0.000 0.970 101 T CA -0.198 61.936 62.100 0.057 0.000 0.980 101 T CB 0.888 69.770 68.868 0.024 0.000 0.924 101 T HN 0.396 nan 8.240 nan 0.000 0.456 102 L N 2.727 123.945 121.223 -0.008 0.000 2.367 102 L HA 0.328 4.669 4.340 0.003 0.000 0.275 102 L C 1.680 178.526 176.870 -0.040 0.000 1.129 102 L CA -0.560 54.243 54.840 -0.060 0.000 0.839 102 L CB 0.617 42.609 42.059 -0.111 0.000 1.133 102 L HN 0.813 nan 8.230 nan 0.000 0.453 103 A N 2.677 125.468 122.820 -0.047 0.000 1.873 103 A HA -0.177 4.144 4.320 0.003 0.000 0.215 103 A C 2.058 179.623 177.584 -0.033 0.000 1.186 103 A CA 1.294 53.312 52.037 -0.031 0.000 0.616 103 A CB -0.363 18.617 19.000 -0.033 0.000 0.823 103 A HN 0.913 nan 8.150 nan 0.000 0.442 104 Q N -0.568 119.200 119.800 -0.053 0.000 2.050 104 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 104 Q C -0.675 175.299 176.000 -0.043 0.000 0.980 104 Q CA 1.907 57.679 55.803 -0.052 0.000 0.840 104 Q CB -0.667 28.030 28.738 -0.068 0.000 0.898 104 Q HN 0.500 nan 8.270 nan 0.000 0.424 105 P HA -0.120 nan 4.420 nan 0.000 0.218 105 P C 1.234 178.540 177.300 0.011 0.000 1.149 105 P CA 0.942 64.032 63.100 -0.018 0.000 0.817 105 P CB 0.031 31.756 31.700 0.042 0.000 0.785 106 V N 0.236 120.173 119.914 0.039 0.000 2.295 106 V HA -0.240 3.882 4.120 0.003 0.000 0.246 106 V C 2.557 178.665 176.094 0.024 0.000 1.049 106 V CA 1.843 64.178 62.300 0.057 0.000 1.024 106 V CB -0.916 30.930 31.823 0.038 0.000 0.648 106 V HN 0.064 nan 8.190 nan 0.000 0.447 107 R N -0.106 120.396 120.500 0.002 0.000 2.081 107 R HA -0.110 4.232 4.340 0.003 0.000 0.235 107 R C 2.417 178.709 176.300 -0.014 0.000 1.131 107 R CA 1.467 57.564 56.100 -0.005 0.000 0.960 107 R CB -0.571 29.722 30.300 -0.012 0.000 0.856 107 R HN 0.546 nan 8.270 nan 0.000 0.436 108 A N 1.308 124.112 122.820 -0.027 0.000 1.873 108 A HA -0.079 4.243 4.320 0.003 0.000 0.215 108 A C 2.393 179.948 177.584 -0.048 0.000 1.186 108 A CA 1.542 53.556 52.037 -0.038 0.000 0.616 108 A CB -0.685 18.285 19.000 -0.050 0.000 0.823 108 A HN 0.380 nan 8.150 nan 0.000 0.442 109 A N 0.140 122.918 122.820 -0.069 0.000 1.859 109 A HA 0.030 4.351 4.320 0.003 0.000 0.217 109 A C 2.563 180.136 177.584 -0.019 0.000 1.198 109 A CA 2.712 54.703 52.037 -0.077 0.000 0.629 109 A CB -1.303 17.636 19.000 -0.101 0.000 0.830 109 A HN 1.214 nan 8.150 nan 0.000 0.446 110 A N -0.383 122.440 122.820 0.005 0.000 1.917 110 A HA 0.072 4.394 4.320 0.003 0.000 0.219 110 A C 2.471 180.057 177.584 0.003 0.000 1.182 110 A CA 2.437 54.481 52.037 0.013 0.000 0.633 110 A CB -1.038 17.973 19.000 0.018 0.000 0.819 110 A HN 1.253 nan 8.150 nan 0.000 0.448 111 A N -1.414 121.402 122.820 -0.005 0.000 2.067 111 A HA 0.012 4.334 4.320 0.003 0.000 0.219 111 A C 2.070 179.649 177.584 -0.009 0.000 1.158 111 A CA 1.901 53.934 52.037 -0.007 0.000 0.661 111 A CB -0.852 18.142 19.000 -0.011 0.000 0.801 111 A HN 0.425 nan 8.150 nan 0.000 0.452 112 T N -1.073 113.473 114.554 -0.013 0.000 3.088 112 T HA 0.333 4.684 4.350 0.003 0.000 0.259 112 T C 1.435 176.132 174.700 -0.005 0.000 1.122 112 T CA 1.075 63.166 62.100 -0.014 0.000 1.095 112 T CB 0.045 68.897 68.868 -0.026 0.000 0.930 112 T HN 1.357 nan 8.240 nan 0.000 0.508 113 G N 1.248 110.049 108.800 0.001 0.000 2.157 113 G HA2 -0.215 3.746 3.960 0.003 0.000 0.239 113 G HA3 -0.215 3.746 3.960 0.003 0.000 0.239 113 G C 0.260 175.169 174.900 0.015 0.000 0.982 113 G CA 0.065 45.170 45.100 0.008 0.000 0.650 113 G HN 0.778 nan 8.290 nan 0.000 0.527 114 V N 1.168 121.092 119.914 0.016 0.000 2.465 114 V HA 0.759 4.880 4.120 0.003 0.000 0.279 114 V C -1.868 174.258 176.094 0.054 0.000 1.045 114 V CA -1.895 60.425 62.300 0.033 0.000 0.938 114 V CB 1.410 33.250 31.823 0.028 0.000 0.986 114 V HN 0.128 nan 8.190 nan 0.000 0.467 115 P HA 0.264 nan 4.420 nan 0.000 0.275 115 P C -0.903 176.462 177.300 0.109 0.000 1.228 115 P CA -0.010 63.134 63.100 0.072 0.000 0.786 115 P CB 1.214 32.951 31.700 0.061 0.000 0.927 116 V N 3.832 123.807 119.914 0.102 0.000 2.540 116 V HA 0.364 4.485 4.120 0.003 0.000 0.302 116 V C 0.009 176.156 176.094 0.087 0.000 1.035 116 V CA -0.740 61.630 62.300 0.118 0.000 0.873 116 V CB 1.682 33.578 31.823 0.122 0.000 0.992 116 V HN 0.389 nan 8.190 nan 0.000 0.428 117 L N 6.301 127.581 121.223 0.095 0.000 2.333 117 L HA 0.701 5.042 4.340 0.003 0.000 0.280 117 L C -0.745 176.148 176.870 0.039 0.000 1.004 117 L CA 0.076 54.991 54.840 0.125 0.000 0.820 117 L CB 1.334 43.535 42.059 0.237 0.000 1.247 117 L HN 0.565 nan 8.230 nan 0.000 0.416 118 I N 4.359 124.937 120.570 0.014 0.000 2.406 118 I HA 0.416 4.588 4.170 0.003 0.000 0.290 118 I C -0.379 175.750 176.117 0.019 0.000 0.999 118 I CA -0.487 60.762 61.300 -0.086 0.000 1.124 118 I CB 1.790 39.757 38.000 -0.054 0.000 1.289 118 I HN 0.591 nan 8.210 nan 0.000 0.441 119 E N 7.146 127.353 120.200 0.011 0.000 2.133 119 E HA 0.624 4.975 4.350 0.003 0.000 0.274 119 E C -1.423 175.207 176.600 0.050 0.000 0.930 119 E CA -0.576 55.893 56.400 0.115 0.000 0.770 119 E CB 1.679 31.558 29.700 0.298 0.000 1.104 119 E HN 0.505 nan 8.360 nan 0.000 0.403 120 V N 0.824 120.772 119.914 0.058 0.000 3.159 120 V HA 0.415 4.537 4.120 0.003 0.000 0.308 120 V C -0.388 175.739 176.094 0.056 0.000 1.190 120 V CA -1.237 61.093 62.300 0.050 0.000 1.037 120 V CB 1.580 33.431 31.823 0.046 0.000 1.060 120 V HN 0.762 nan 8.190 nan 0.000 0.437 121 D N 0.957 121.385 120.400 0.045 0.000 2.369 121 D HA 0.158 4.799 4.640 0.003 0.000 0.241 121 D C 1.107 177.463 176.300 0.093 0.000 1.271 121 D CA -0.206 53.822 54.000 0.046 0.000 0.942 121 D CB 0.598 41.415 40.800 0.028 0.000 1.129 121 D HN 0.501 nan 8.370 nan 0.000 0.476 122 L N -0.126 121.170 121.223 0.122 0.000 2.083 122 L HA -0.125 4.217 4.340 0.003 0.000 0.209 122 L C 2.596 179.555 176.870 0.147 0.000 1.083 122 L CA 1.641 56.621 54.840 0.234 0.000 0.752 122 L CB -0.674 41.543 42.059 0.263 0.000 0.899 122 L HN 0.602 nan 8.230 nan 0.000 0.433 123 A N 0.412 123.274 122.820 0.069 0.000 1.902 123 A HA -0.130 4.192 4.320 0.003 0.000 0.217 123 A C 2.423 179.999 177.584 -0.013 0.000 1.181 123 A CA 1.754 53.797 52.037 0.010 0.000 0.623 123 A CB -1.254 17.730 19.000 -0.026 0.000 0.818 123 A HN 0.438 nan 8.150 nan 0.000 0.443 124 G N -0.572 108.230 108.800 0.004 0.000 2.418 124 G HA2 0.012 3.974 3.960 0.003 0.000 0.217 124 G HA3 0.012 3.974 3.960 0.003 0.000 0.217 124 G C 1.741 176.646 174.900 0.008 0.000 1.158 124 G CA 1.448 46.549 45.100 0.002 0.000 0.771 124 G HN 0.783 nan 8.290 nan 0.000 0.545 125 A N 0.712 123.557 122.820 0.042 0.000 1.873 125 A HA 0.021 4.343 4.320 0.003 0.000 0.215 125 A C 2.402 179.919 177.584 -0.112 0.000 1.186 125 A CA 1.643 53.686 52.037 0.011 0.000 0.616 125 A CB -0.444 18.642 19.000 0.143 0.000 0.823 125 A HN 0.329 nan 8.150 nan 0.000 0.442 126 R N -0.591 119.840 120.500 -0.116 0.000 2.096 126 R HA -0.181 4.161 4.340 0.003 0.000 0.240 126 R C 2.472 178.716 176.300 -0.094 0.000 1.139 126 R CA 1.439 57.457 56.100 -0.137 0.000 0.952 126 R CB -0.481 29.770 30.300 -0.082 0.000 0.854 126 R HN 0.536 nan 8.270 nan 0.000 0.436 127 A N 0.921 123.701 122.820 -0.066 0.000 1.902 127 A HA -0.151 4.171 4.320 0.003 0.000 0.217 127 A C 2.128 179.690 177.584 -0.036 0.000 1.181 127 A CA 1.321 53.327 52.037 -0.052 0.000 0.623 127 A CB -0.489 18.477 19.000 -0.058 0.000 0.818 127 A HN 0.231 nan 8.150 nan 0.000 0.443 128 I N -0.944 119.606 120.570 -0.033 0.000 2.361 128 I HA -0.213 3.958 4.170 0.003 0.000 0.251 128 I C 2.422 178.516 176.117 -0.038 0.000 1.133 128 I CA 1.574 62.861 61.300 -0.023 0.000 1.413 128 I CB -0.155 37.838 38.000 -0.011 0.000 1.073 128 I HN 0.187 nan 8.210 nan 0.000 0.424 129 K N 1.512 121.870 120.400 -0.069 0.000 2.147 129 K HA -0.142 4.180 4.320 0.003 0.000 0.205 129 K C 1.893 178.462 176.600 -0.052 0.000 1.049 129 K CA 1.431 57.673 56.287 -0.074 0.000 0.936 129 K CB -0.004 32.422 32.500 -0.124 0.000 0.722 129 K HN 0.232 nan 8.250 nan 0.000 0.446 130 K N -0.970 119.403 120.400 -0.046 0.000 2.031 130 K HA -0.053 4.269 4.320 0.003 0.000 0.205 130 K C 2.004 178.594 176.600 -0.017 0.000 1.049 130 K CA 1.734 58.003 56.287 -0.030 0.000 0.939 130 K CB -0.191 32.293 32.500 -0.027 0.000 0.717 130 K HN 0.354 nan 8.250 nan 0.000 0.438 131 T N -1.342 113.205 114.554 -0.011 0.000 3.043 131 T HA 0.040 4.392 4.350 0.003 0.000 0.263 131 T C 1.030 175.727 174.700 -0.005 0.000 1.094 131 T CA 0.363 62.462 62.100 -0.002 0.000 1.127 131 T CB 0.131 69.004 68.868 0.009 0.000 0.905 131 T HN 0.051 nan 8.240 nan 0.000 0.490 132 M N 1.984 121.579 119.600 -0.010 0.000 2.073 132 M HA 0.329 4.811 4.480 0.003 0.000 0.218 132 M C -2.477 173.816 176.300 -0.011 0.000 0.949 132 M CA -2.083 53.213 55.300 -0.008 0.000 0.722 132 M CB 1.808 34.406 32.600 -0.003 0.000 1.762 132 M HN -0.180 nan 8.290 nan 0.000 0.348 133 P HA -0.171 nan 4.420 nan 0.000 0.222 133 P C 0.777 178.072 177.300 -0.009 0.000 1.147 133 P CA 1.247 64.337 63.100 -0.017 0.000 0.790 133 P CB -0.140 31.551 31.700 -0.016 0.000 0.780 134 E N 0.229 120.428 120.200 -0.003 0.000 2.482 134 E HA 0.011 4.363 4.350 0.003 0.000 0.196 134 E C 0.633 177.239 176.600 0.009 0.000 1.047 134 E CA 0.012 56.414 56.400 0.003 0.000 0.869 134 E CB -0.646 29.057 29.700 0.004 0.000 0.836 134 E HN 0.051 nan 8.360 nan 0.000 0.520 135 A N 1.437 124.262 122.820 0.007 0.000 2.462 135 A HA 0.304 4.625 4.320 0.003 0.000 0.243 135 A C 0.124 177.720 177.584 0.021 0.000 1.076 135 A CA -0.414 51.632 52.037 0.016 0.000 0.773 135 A CB 0.676 19.683 19.000 0.012 0.000 1.010 135 A HN 0.091 nan 8.150 nan 0.000 0.493 136 V N 3.405 123.341 119.914 0.037 0.000 2.385 136 V HA 0.345 4.467 4.120 0.003 0.000 0.269 136 V C 0.779 176.923 176.094 0.083 0.000 1.043 136 V CA 0.036 62.368 62.300 0.053 0.000 0.906 136 V CB 0.808 32.666 31.823 0.058 0.000 0.995 136 V HN 1.015 nan 8.190 nan 0.000 0.467 137 T N 2.852 117.464 114.554 0.098 0.000 2.806 137 T HA 0.713 5.065 4.350 0.003 0.000 0.290 137 T C -0.544 174.370 174.700 0.356 0.000 0.966 137 T CA -0.634 61.580 62.100 0.190 0.000 1.060 137 T CB 1.472 70.347 68.868 0.012 0.000 0.927 137 T HN 0.291 nan 8.240 nan 0.000 0.485 138 V N 3.929 124.083 119.914 0.400 0.000 2.588 138 V HA 0.503 4.624 4.120 0.003 0.000 0.304 138 V C -0.894 175.311 176.094 0.185 0.000 1.042 138 V CA -1.095 61.375 62.300 0.282 0.000 0.877 138 V CB 1.650 33.560 31.823 0.146 0.000 0.996 138 V HN 0.966 nan 8.190 nan 0.000 0.425 139 F N 5.397 125.233 119.950 -0.190 0.000 2.404 139 F HA 0.640 5.168 4.527 0.002 0.000 0.354 139 F C -0.350 175.319 175.800 -0.219 0.000 1.122 139 F CA -0.745 56.958 58.000 -0.495 0.000 1.080 139 F CB 1.385 39.889 39.000 -0.827 0.000 1.131 139 F HN 0.436 nan 8.300 nan 0.000 0.471 140 L N 7.000 128.015 121.223 -0.347 0.000 2.295 140 L HA 0.572 4.914 4.340 0.003 0.000 0.288 140 L C -0.274 176.475 176.870 -0.202 0.000 1.079 140 L CA -0.001 54.724 54.840 -0.191 0.000 0.830 140 L CB -0.140 41.804 42.059 -0.191 0.000 1.200 140 L HN 0.669 nan 8.230 nan 0.000 0.438 141 A N 7.785 130.646 122.820 0.069 0.000 2.295 141 A HA 0.872 5.194 4.320 0.003 0.000 0.318 141 A C -2.552 175.072 177.584 0.068 0.000 1.134 141 A CA -1.471 50.678 52.037 0.186 0.000 0.827 141 A CB 0.315 19.480 19.000 0.274 0.000 1.136 141 A HN 0.597 nan 8.150 nan 0.000 0.493 142 P HA 0.223 nan 4.420 nan 0.000 0.274 142 P C -2.212 175.112 177.300 0.040 0.000 1.237 142 P CA -1.288 61.827 63.100 0.025 0.000 0.793 142 P CB 0.472 32.178 31.700 0.011 0.000 0.977 143 P HA -0.033 nan 4.420 nan 0.000 0.229 143 P C 0.251 177.575 177.300 0.040 0.000 1.160 143 P CA 1.023 64.138 63.100 0.025 0.000 0.777 143 P CB 0.173 31.878 31.700 0.009 0.000 0.814 144 S N -3.270 112.457 115.700 0.045 0.000 2.595 144 S HA 0.139 4.611 4.470 0.003 0.000 0.270 144 S C 0.268 174.934 174.600 0.110 0.000 1.145 144 S CA -0.964 57.287 58.200 0.084 0.000 0.825 144 S CB -0.018 63.220 63.200 0.064 0.000 1.107 144 S HN 0.111 nan 8.310 nan 0.000 0.461 145 W N 1.536 122.843 121.300 0.011 0.000 2.335 145 W HA -0.204 4.458 4.660 0.003 0.000 0.311 145 W C 1.559 178.083 176.519 0.008 0.000 1.213 145 W CA 2.366 59.718 57.345 0.011 0.000 1.274 145 W CB -0.437 29.029 29.460 0.009 0.000 1.148 145 W HN 0.936 nan 8.180 nan 0.000 0.498 146 Q N -0.176 119.577 119.800 -0.078 0.000 2.170 146 Q HA -0.243 4.099 4.340 0.003 0.000 0.203 146 Q C 2.059 177.927 176.000 -0.220 0.000 0.976 146 Q CA 1.872 57.571 55.803 -0.173 0.000 0.858 146 Q CB -0.589 28.149 28.738 -0.001 0.000 0.907 146 Q HN 0.300 nan 8.270 nan 0.000 0.433 147 D N 0.556 120.864 120.400 -0.154 0.000 2.097 147 D HA -0.176 4.466 4.640 0.003 0.000 0.195 147 D C 1.896 178.068 176.300 -0.212 0.000 0.989 147 D CA 0.905 54.822 54.000 -0.138 0.000 0.827 147 D CB 0.141 40.895 40.800 -0.076 0.000 0.966 147 D HN 0.160 nan 8.370 nan 0.000 0.456 148 L N 1.235 122.281 121.223 -0.295 0.000 2.027 148 L HA -0.119 4.222 4.340 0.003 0.000 0.206 148 L C 2.598 179.175 176.870 -0.488 0.000 1.074 148 L CA 1.747 56.377 54.840 -0.350 0.000 0.745 148 L CB -1.141 40.708 42.059 -0.350 0.000 0.898 148 L HN 0.091 nan 8.230 nan 0.000 0.433 149 Q N -0.689 118.629 119.800 -0.803 0.000 2.096 149 Q HA -0.250 4.091 4.340 0.003 0.000 0.204 149 Q C 2.101 177.911 176.000 -0.316 0.000 0.982 149 Q CA 2.085 57.487 55.803 -0.669 0.000 0.850 149 Q CB -0.216 28.057 28.738 -0.776 0.000 0.901 149 Q HN 0.644 nan 8.270 nan 0.000 0.422 150 A N 0.972 123.639 122.820 -0.254 0.000 1.908 150 A HA -0.212 4.109 4.320 0.003 0.000 0.218 150 A C 2.061 179.571 177.584 -0.124 0.000 1.181 150 A CA 1.626 53.575 52.037 -0.147 0.000 0.627 150 A CB -0.513 18.419 19.000 -0.115 0.000 0.818 150 A HN 0.391 nan 8.150 nan 0.000 0.445 151 R N -0.722 119.693 120.500 -0.141 0.000 2.092 151 R HA 0.019 4.360 4.340 0.003 0.000 0.231 151 R C 2.005 178.247 176.300 -0.097 0.000 1.119 151 R CA 1.272 57.307 56.100 -0.107 0.000 0.970 151 R CB -0.417 29.819 30.300 -0.106 0.000 0.864 151 R HN 0.519 nan 8.270 nan 0.000 0.440 152 L N 0.198 121.346 121.223 -0.125 0.000 2.109 152 L HA -0.127 4.214 4.340 0.003 0.000 0.207 152 L C 2.271 179.104 176.870 -0.061 0.000 1.086 152 L CA 1.060 55.846 54.840 -0.091 0.000 0.760 152 L CB -0.308 41.685 42.059 -0.110 0.000 0.910 152 L HN 0.162 nan 8.230 nan 0.000 0.437 153 I N -0.607 119.922 120.570 -0.069 0.000 2.179 153 I HA -0.151 4.021 4.170 0.003 0.000 0.242 153 I C 1.830 177.926 176.117 -0.036 0.000 1.088 153 I CA 1.004 62.279 61.300 -0.042 0.000 1.357 153 I CB -0.863 37.112 38.000 -0.042 0.000 1.051 153 I HN 0.441 nan 8.210 nan 0.000 0.409 154 G N 0.853 109.626 108.800 -0.046 0.000 2.574 154 G HA2 -0.333 3.629 3.960 0.003 0.000 0.286 154 G HA3 -0.333 3.629 3.960 0.003 0.000 0.286 154 G C 0.753 175.637 174.900 -0.027 0.000 1.212 154 G CA 0.234 45.312 45.100 -0.037 0.000 0.979 154 G HN 0.253 nan 8.290 nan 0.000 0.557 155 R N 2.211 122.698 120.500 -0.021 0.000 2.323 155 R HA 0.219 4.561 4.340 0.003 0.000 0.198 155 R C 1.938 178.231 176.300 -0.012 0.000 0.988 155 R CA 1.277 57.368 56.100 -0.016 0.000 1.041 155 R CB -0.653 29.639 30.300 -0.013 0.000 0.926 155 R HN 2.097 nan 8.270 nan 0.000 0.476 156 G N 1.526 110.319 108.800 -0.012 0.000 2.246 156 G HA2 -0.313 3.649 3.960 0.003 0.000 0.273 156 G HA3 -0.313 3.649 3.960 0.003 0.000 0.273 156 G C 0.804 175.702 174.900 -0.005 0.000 1.055 156 G CA 0.892 45.987 45.100 -0.008 0.000 0.851 156 G HN 0.431 nan 8.290 nan 0.000 0.500 157 T N -3.141 111.410 114.554 -0.005 0.000 3.067 157 T HA 0.301 4.653 4.350 0.003 0.000 0.257 157 T C 0.825 175.525 174.700 -0.001 0.000 1.105 157 T CA 1.075 63.174 62.100 -0.003 0.000 1.104 157 T CB 0.647 69.513 68.868 -0.004 0.000 0.925 157 T HN 0.578 nan 8.240 nan 0.000 0.498 158 E N 2.184 122.383 120.200 -0.000 0.000 2.283 158 E HA 0.428 4.780 4.350 0.003 0.000 0.267 158 E C 0.237 176.840 176.600 0.005 0.000 1.045 158 E CA -0.606 55.795 56.400 0.003 0.000 0.884 158 E CB 1.090 30.792 29.700 0.003 0.000 1.106 158 E HN 0.416 nan 8.360 nan 0.000 0.408 159 T N -1.247 113.311 114.554 0.007 0.000 2.813 159 T HA 0.235 4.587 4.350 0.003 0.000 0.297 159 T C 1.174 175.881 174.700 0.012 0.000 1.036 159 T CA -0.179 61.926 62.100 0.008 0.000 1.044 159 T CB 1.273 70.146 68.868 0.009 0.000 0.993 159 T HN 0.507 nan 8.240 nan 0.000 0.535 160 A N 1.282 124.110 122.820 0.013 0.000 1.908 160 A HA -0.123 4.198 4.320 0.003 0.000 0.218 160 A C 2.070 179.667 177.584 0.021 0.000 1.181 160 A CA 1.800 53.847 52.037 0.017 0.000 0.627 160 A CB -0.995 18.015 19.000 0.016 0.000 0.818 160 A HN 0.918 nan 8.150 nan 0.000 0.445 161 D N -0.343 120.067 120.400 0.018 0.000 2.117 161 D HA -0.103 4.539 4.640 0.003 0.000 0.197 161 D C 2.101 178.414 176.300 0.022 0.000 0.987 161 D CA 1.469 55.480 54.000 0.019 0.000 0.829 161 D CB -0.457 40.352 40.800 0.016 0.000 0.961 161 D HN 0.227 nan 8.370 nan 0.000 0.460 162 V N 1.246 121.171 119.914 0.019 0.000 2.295 162 V HA -0.214 3.908 4.120 0.003 0.000 0.246 162 V C 2.533 178.641 176.094 0.024 0.000 1.049 162 V CA 1.146 63.458 62.300 0.020 0.000 1.024 162 V CB -0.349 31.483 31.823 0.015 0.000 0.648 162 V HN 0.173 nan 8.190 nan 0.000 0.447 163 I N -0.315 120.269 120.570 0.023 0.000 2.226 163 I HA -0.279 3.893 4.170 0.003 0.000 0.245 163 I C 2.639 178.783 176.117 0.047 0.000 1.100 163 I CA 1.612 62.928 61.300 0.028 0.000 1.374 163 I CB -0.423 37.590 38.000 0.022 0.000 1.057 163 I HN 0.327 nan 8.210 nan 0.000 0.413 164 Q N 1.461 121.289 119.800 0.047 0.000 2.061 164 Q HA -0.259 4.083 4.340 0.003 0.000 0.204 164 Q C 2.244 178.281 176.000 0.063 0.000 0.984 164 Q CA 1.865 57.703 55.803 0.058 0.000 0.846 164 Q CB -0.334 28.431 28.738 0.044 0.000 0.902 164 Q HN 0.318 nan 8.270 nan 0.000 0.421 165 R N -0.472 120.057 120.500 0.048 0.000 2.091 165 R HA -0.120 4.222 4.340 0.003 0.000 0.238 165 R C 2.234 178.570 176.300 0.060 0.000 1.136 165 R CA 1.589 57.718 56.100 0.048 0.000 0.959 165 R CB -0.099 30.222 30.300 0.035 0.000 0.856 165 R HN 0.215 nan 8.270 nan 0.000 0.437 166 R N 0.176 120.711 120.500 0.058 0.000 2.096 166 R HA -0.099 4.243 4.340 0.003 0.000 0.235 166 R C 2.384 178.749 176.300 0.109 0.000 1.127 166 R CA 1.572 57.709 56.100 0.062 0.000 0.968 166 R CB -0.326 29.995 30.300 0.034 0.000 0.861 166 R HN 0.299 nan 8.270 nan 0.000 0.440 167 L N 0.447 121.758 121.223 0.147 0.000 2.027 167 L HA -0.172 4.170 4.340 0.003 0.000 0.206 167 L C 1.854 178.891 176.870 0.278 0.000 1.074 167 L CA 1.086 56.106 54.840 0.299 0.000 0.745 167 L CB -0.537 41.716 42.059 0.325 0.000 0.898 167 L HN 0.099 nan 8.230 nan 0.000 0.433 168 D N -0.149 120.341 120.400 0.149 0.000 2.116 168 D HA -0.169 4.473 4.640 0.003 0.000 0.193 168 D C 2.179 178.537 176.300 0.096 0.000 0.998 168 D CA 1.839 55.893 54.000 0.090 0.000 0.836 168 D CB -0.309 40.525 40.800 0.056 0.000 0.951 168 D HN 0.236 nan 8.370 nan 0.000 0.449 169 T N 0.649 115.264 114.554 0.101 0.000 2.720 169 T HA -0.140 4.212 4.350 0.003 0.000 0.268 169 T C 1.996 176.773 174.700 0.128 0.000 1.037 169 T CA 1.643 63.799 62.100 0.093 0.000 1.144 169 T CB -0.352 68.560 68.868 0.074 0.000 0.864 169 T HN 0.217 nan 8.240 nan 0.000 0.444 170 A N 1.779 124.711 122.820 0.186 0.000 1.902 170 A HA -0.126 4.196 4.320 0.003 0.000 0.217 170 A C 2.399 180.161 177.584 0.297 0.000 1.181 170 A CA 1.373 53.565 52.037 0.258 0.000 0.623 170 A CB -0.506 18.689 19.000 0.325 0.000 0.818 170 A HN 0.373 nan 8.150 nan 0.000 0.443 171 R N -0.777 119.864 120.500 0.236 0.000 2.081 171 R HA -0.083 4.259 4.340 0.003 0.000 0.235 171 R C 2.027 178.354 176.300 0.046 0.000 1.131 171 R CA 1.599 57.725 56.100 0.043 0.000 0.960 171 R CB -0.519 29.694 30.300 -0.146 0.000 0.856 171 R HN 0.593 nan 8.270 nan 0.000 0.436 172 I N 0.854 121.461 120.570 0.062 0.000 2.179 172 I HA -0.262 3.910 4.170 0.003 0.000 0.242 172 I C 2.120 178.291 176.117 0.090 0.000 1.088 172 I CA 1.498 62.831 61.300 0.056 0.000 1.357 172 I CB -0.207 37.825 38.000 0.052 0.000 1.051 172 I HN 0.199 nan 8.210 nan 0.000 0.409 173 E N 0.556 120.836 120.200 0.134 0.000 2.110 173 E HA -0.196 4.156 4.350 0.003 0.000 0.193 173 E C 2.299 179.049 176.600 0.250 0.000 0.988 173 E CA 1.072 57.589 56.400 0.196 0.000 0.804 173 E CB -0.118 29.695 29.700 0.189 0.000 0.745 173 E HN 0.474 nan 8.360 nan 0.000 0.458 174 L N 0.543 121.895 121.223 0.215 0.000 2.141 174 L HA -0.132 4.210 4.340 0.003 0.000 0.209 174 L C 2.512 179.355 176.870 -0.046 0.000 1.094 174 L CA 0.693 55.621 54.840 0.146 0.000 0.763 174 L CB -0.405 41.762 42.059 0.180 0.000 0.908 174 L HN 0.137 nan 8.230 nan 0.000 0.437 175 A N 0.103 122.917 122.820 -0.010 0.000 2.076 175 A HA -0.127 4.195 4.320 0.003 0.000 0.220 175 A C 2.359 179.907 177.584 -0.061 0.000 1.160 175 A CA 1.607 53.619 52.037 -0.041 0.000 0.653 175 A CB -0.483 18.508 19.000 -0.014 0.000 0.801 175 A HN 0.404 nan 8.150 nan 0.000 0.455 176 A N 0.018 122.810 122.820 -0.046 0.000 2.208 176 A HA 0.037 4.358 4.320 0.003 0.000 0.209 176 A C 1.962 179.478 177.584 -0.114 0.000 1.161 176 A CA 0.864 52.911 52.037 0.016 0.000 0.782 176 A CB -0.479 18.645 19.000 0.207 0.000 0.816 176 A HN 0.788 nan 8.150 nan 0.000 0.477 177 Q N -0.765 118.694 119.800 -0.568 0.000 2.291 177 Q HA -0.062 4.280 4.340 0.003 0.000 0.206 177 Q C 1.649 177.497 176.000 -0.253 0.000 0.976 177 Q CA 1.351 56.582 55.803 -0.952 0.000 0.875 177 Q CB -0.742 27.128 28.738 -1.446 0.000 0.927 177 Q HN 0.384 nan 8.270 nan 0.000 0.450 178 G N 1.358 110.086 108.800 -0.121 0.000 2.509 178 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 178 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 178 G C 0.886 175.824 174.900 0.063 0.000 1.124 178 G CA 0.746 45.836 45.100 -0.017 0.000 0.776 178 G HN 0.326 nan 8.290 nan 0.000 0.547 179 D N -0.205 120.278 120.400 0.137 0.000 2.348 179 D HA 0.030 4.672 4.640 0.003 0.000 0.216 179 D C 0.207 176.511 176.300 0.006 0.000 0.970 179 D CA 0.330 54.371 54.000 0.068 0.000 0.889 179 D CB 0.085 40.899 40.800 0.024 0.000 0.912 179 D HN 0.222 nan 8.370 nan 0.000 0.524 180 F N 1.083 121.031 119.950 -0.004 0.000 2.399 180 F HA 0.144 4.673 4.527 0.004 0.000 0.328 180 F C 1.674 177.490 175.800 0.025 0.000 1.084 180 F CA -0.954 57.069 58.000 0.038 0.000 1.053 180 F CB 0.959 40.018 39.000 0.100 0.000 1.209 180 F HN -0.323 nan 8.300 nan 0.000 0.502 181 D N 0.459 120.965 120.400 0.176 0.000 2.117 181 D HA -0.077 4.565 4.640 0.003 0.000 0.198 181 D C 0.374 176.750 176.300 0.127 0.000 0.982 181 D CA 1.606 55.673 54.000 0.112 0.000 0.828 181 D CB 0.199 41.046 40.800 0.078 0.000 0.967 181 D HN 0.244 nan 8.370 nan 0.000 0.464 182 K N 0.160 120.667 120.400 0.177 0.000 2.477 182 K HA 0.517 4.839 4.320 0.003 0.000 0.255 182 K C -0.927 175.762 176.600 0.148 0.000 0.952 182 K CA -0.785 55.581 56.287 0.133 0.000 0.826 182 K CB 3.383 35.947 32.500 0.108 0.000 1.331 182 K HN -0.259 nan 8.250 nan 0.000 0.437 183 V N 1.926 121.898 119.914 0.098 0.000 2.409 183 V HA 0.340 4.461 4.120 0.003 0.000 0.291 183 V C -0.425 175.716 176.094 0.080 0.000 1.020 183 V CA -0.964 61.395 62.300 0.097 0.000 0.848 183 V CB 1.876 33.729 31.823 0.049 0.000 0.990 183 V HN 0.421 nan 8.190 nan 0.000 0.430 184 V N 5.779 125.742 119.914 0.082 0.000 2.398 184 V HA 0.401 4.523 4.120 0.003 0.000 0.286 184 V C -0.026 176.098 176.094 0.050 0.000 1.026 184 V CA -0.608 61.723 62.300 0.051 0.000 0.868 184 V CB 1.957 33.800 31.823 0.035 0.000 0.982 184 V HN 0.618 nan 8.190 nan 0.000 0.443 185 V N 4.309 124.247 119.914 0.040 0.000 2.406 185 V HA 0.242 4.364 4.120 0.003 0.000 0.272 185 V C 0.718 176.822 176.094 0.016 0.000 1.043 185 V CA -0.534 61.788 62.300 0.037 0.000 0.915 185 V CB 1.319 33.163 31.823 0.035 0.000 0.988 185 V HN 0.858 nan 8.190 nan 0.000 0.466 186 N N 4.618 123.322 118.700 0.006 0.000 3.178 186 N HA 0.121 4.863 4.740 0.003 0.000 0.300 186 N C 1.322 176.826 175.510 -0.009 0.000 1.242 186 N CA 0.114 53.157 53.050 -0.011 0.000 1.192 186 N CB -0.046 38.424 38.487 -0.029 0.000 1.463 186 N HN 0.515 nan 8.380 nan 0.000 0.539 187 R N 0.394 120.892 120.500 -0.003 0.000 2.153 187 R HA 0.038 4.379 4.340 0.003 0.000 0.218 187 R C 0.238 176.533 176.300 -0.009 0.000 1.072 187 R CA 0.605 56.703 56.100 -0.003 0.000 0.990 187 R CB 0.228 30.530 30.300 0.002 0.000 0.889 187 R HN 0.248 nan 8.270 nan 0.000 0.452 188 R N -0.118 120.376 120.500 -0.010 0.000 2.563 188 R HA 0.030 4.372 4.340 0.003 0.000 0.262 188 R C 0.173 176.465 176.300 -0.015 0.000 1.128 188 R CA -0.312 55.781 56.100 -0.012 0.000 0.969 188 R CB 0.565 30.860 30.300 -0.008 0.000 1.251 188 R HN -0.074 nan 8.270 nan 0.000 0.442 189 L N 3.014 124.226 121.223 -0.019 0.000 2.013 189 L HA -0.071 4.271 4.340 0.003 0.000 0.212 189 L C 1.104 177.963 176.870 -0.018 0.000 1.073 189 L CA 2.209 57.035 54.840 -0.022 0.000 0.753 189 L CB -0.219 41.824 42.059 -0.026 0.000 0.890 189 L HN 0.891 nan 8.230 nan 0.000 0.432 190 E N -0.545 119.646 120.200 -0.015 0.000 2.110 190 E HA -0.167 4.185 4.350 0.003 0.000 0.193 190 E C 2.253 178.848 176.600 -0.009 0.000 0.988 190 E CA 1.546 57.938 56.400 -0.013 0.000 0.804 190 E CB -0.319 29.374 29.700 -0.011 0.000 0.745 190 E HN 0.743 nan 8.360 nan 0.000 0.458 191 S N 0.032 115.728 115.700 -0.007 0.000 2.458 191 S HA 0.162 4.633 4.470 0.003 0.000 0.223 191 S C 2.174 176.774 174.600 -0.001 0.000 1.019 191 S CA 0.350 58.548 58.200 -0.003 0.000 0.937 191 S CB -0.011 63.189 63.200 -0.000 0.000 0.788 191 S HN 0.262 nan 8.310 nan 0.000 0.511 192 A N 1.342 124.159 122.820 -0.005 0.000 1.865 192 A HA -0.139 4.183 4.320 0.003 0.000 0.217 192 A C 2.548 180.129 177.584 -0.006 0.000 1.191 192 A CA 1.586 53.620 52.037 -0.005 0.000 0.623 192 A CB -1.623 17.369 19.000 -0.013 0.000 0.826 192 A HN 0.710 nan 8.150 nan 0.000 0.444 193 c N -0.680 117.913 118.600 -0.011 0.000 2.432 193 c HA 0.055 4.627 4.570 0.003 0.000 0.277 193 c C 3.170 177.258 174.090 -0.005 0.000 1.249 193 c CA 1.318 57.640 56.329 -0.013 0.000 1.725 193 c CB -1.425 41.073 42.510 -0.020 0.000 2.028 193 c HN 0.693 nan 8.230 nan 0.000 0.477 194 A N 0.173 122.991 122.820 -0.003 0.000 1.883 194 A HA -0.238 4.084 4.320 0.003 0.000 0.217 194 A C 2.063 179.651 177.584 0.007 0.000 1.186 194 A CA 2.108 54.146 52.037 0.001 0.000 0.624 194 A CB -0.882 18.119 19.000 0.001 0.000 0.822 194 A HN 0.794 nan 8.150 nan 0.000 0.444 195 E N -0.476 119.730 120.200 0.009 0.000 2.085 195 E HA -0.184 4.168 4.350 0.003 0.000 0.194 195 E C 1.984 178.596 176.600 0.020 0.000 0.994 195 E CA 1.284 57.693 56.400 0.015 0.000 0.801 195 E CB -0.293 29.418 29.700 0.017 0.000 0.743 195 E HN 0.642 nan 8.360 nan 0.000 0.453 196 L N 0.331 121.564 121.223 0.017 0.000 2.093 196 L HA -0.170 4.172 4.340 0.003 0.000 0.208 196 L C 2.448 179.331 176.870 0.022 0.000 1.085 196 L CA 0.571 55.424 54.840 0.022 0.000 0.755 196 L CB -0.269 41.800 42.059 0.016 0.000 0.904 196 L HN 0.036 nan 8.230 nan 0.000 0.435 197 V N -1.005 118.918 119.914 0.014 0.000 2.332 197 V HA -0.302 3.820 4.120 0.003 0.000 0.248 197 V C 2.568 178.673 176.094 0.018 0.000 1.055 197 V CA 2.073 64.382 62.300 0.014 0.000 1.038 197 V CB -0.464 31.363 31.823 0.008 0.000 0.651 197 V HN 0.386 nan 8.190 nan 0.000 0.450 198 S N -0.068 115.643 115.700 0.018 0.000 2.368 198 S HA -0.130 4.342 4.470 0.003 0.000 0.225 198 S C 1.898 176.513 174.600 0.024 0.000 1.030 198 S CA 1.527 59.739 58.200 0.019 0.000 0.999 198 S CB -0.369 62.842 63.200 0.018 0.000 0.844 198 S HN 0.467 nan 8.310 nan 0.000 0.459 199 L N 0.687 121.927 121.223 0.028 0.000 2.046 199 L HA -0.099 4.243 4.340 0.003 0.000 0.208 199 L C 2.235 179.126 176.870 0.035 0.000 1.077 199 L CA 1.091 55.951 54.840 0.034 0.000 0.747 199 L CB -0.441 41.644 42.059 0.043 0.000 0.896 199 L HN 0.282 nan 8.230 nan 0.000 0.432 200 L N -0.995 120.249 121.223 0.035 0.000 2.131 200 L HA -0.027 4.315 4.340 0.003 0.000 0.206 200 L C 0.930 177.820 176.870 0.033 0.000 1.087 200 L CA 0.315 55.178 54.840 0.038 0.000 0.767 200 L CB -0.023 42.060 42.059 0.040 0.000 0.917 200 L HN 0.157 nan 8.230 nan 0.000 0.441 201 V N 0.000 119.930 119.914 0.027 0.000 2.409 201 V HA 0.000 4.122 4.120 0.003 0.000 0.244 201 V CA 0.000 62.314 62.300 0.024 0.000 1.235 201 V CB 0.000 31.835 31.823 0.021 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556