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 1qbv_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.153 176.117 0.059 0.000 1.063 16 I CA 0.000 61.337 61.300 0.063 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 V N 5.890 125.844 119.914 0.067 0.000 2.394 17 V HA 0.454 4.516 4.120 -0.097 0.000 0.282 17 V C 0.701 176.833 176.094 0.064 0.000 1.031 17 V CA -0.291 62.045 62.300 0.060 0.000 0.881 17 V CB 1.266 33.124 31.823 0.059 0.000 0.982 17 V HN 0.860 nan 8.190 nan 0.000 0.451 18 E N 1.639 121.870 120.200 0.051 0.000 2.694 18 E HA -0.168 4.124 4.350 -0.097 0.000 0.272 18 E C 0.543 177.175 176.600 0.053 0.000 1.040 18 E CA 0.974 57.403 56.400 0.048 0.000 0.809 18 E CB -1.197 28.535 29.700 0.054 0.000 1.389 18 E HN 0.979 nan 8.360 nan 0.000 0.413 19 G N -0.518 108.309 108.800 0.045 0.000 2.568 19 G HA2 0.644 4.546 3.960 -0.097 0.000 0.293 19 G HA3 0.644 4.546 3.960 -0.097 0.000 0.293 19 G C -0.136 174.777 174.900 0.022 0.000 1.347 19 G CA 0.075 45.197 45.100 0.037 0.000 1.039 19 G HN 0.086 nan 8.290 nan 0.000 0.523 20 S N -0.980 114.726 115.700 0.011 0.000 2.671 20 S HA 0.464 4.876 4.470 -0.097 0.000 0.299 20 S C -1.307 173.289 174.600 -0.007 0.000 1.116 20 S CA -0.683 57.521 58.200 0.006 0.000 0.912 20 S CB 1.735 64.941 63.200 0.010 0.000 1.130 20 S HN 0.499 nan 8.310 nan 0.000 0.501 21 D N 2.006 122.407 120.400 0.002 0.000 2.458 21 D HA 0.417 4.999 4.640 -0.097 0.000 0.243 21 D C 0.276 176.587 176.300 0.017 0.000 1.146 21 D CA 0.288 54.291 54.000 0.004 0.000 0.877 21 D CB 0.520 41.340 40.800 0.034 0.000 1.176 21 D HN 0.656 nan 8.370 nan 0.000 0.461 22 A N 3.069 125.898 122.820 0.016 0.000 2.425 22 A HA 0.139 4.400 4.320 -0.097 0.000 0.242 22 A C 0.550 178.196 177.584 0.102 0.000 1.077 22 A CA -0.274 51.777 52.037 0.024 0.000 0.781 22 A CB 0.245 19.231 19.000 -0.023 0.000 1.020 22 A HN 0.558 nan 8.150 nan 0.000 0.494 23 E N 0.600 120.797 120.200 -0.004 0.000 2.374 23 E HA 0.213 4.504 4.350 -0.097 0.000 0.260 23 E C -0.190 176.322 176.600 -0.147 0.000 1.101 23 E CA -0.533 55.833 56.400 -0.056 0.000 0.907 23 E CB 0.528 30.186 29.700 -0.070 0.000 1.014 23 E HN 0.465 nan 8.360 nan 0.000 0.427 24 I N 1.914 122.334 120.570 -0.250 0.000 2.683 24 I HA -0.048 4.064 4.170 -0.097 0.000 0.286 24 I C 1.511 177.546 176.117 -0.137 0.000 1.175 24 I CA 1.025 62.153 61.300 -0.287 0.000 1.429 24 I CB -0.421 37.450 38.000 -0.215 0.000 1.371 24 I HN 0.944 nan 8.210 nan 0.000 0.569 25 G N 5.352 114.097 108.800 -0.093 0.000 2.168 25 G HA2 -0.353 3.549 3.960 -0.097 0.000 0.263 25 G HA3 -0.353 3.549 3.960 -0.097 0.000 0.263 25 G C 0.997 175.725 174.900 -0.287 0.000 0.977 25 G CA 0.671 45.679 45.100 -0.154 0.000 0.659 25 G HN 0.632 nan 8.290 nan 0.000 0.533 26 M N 0.155 119.586 119.600 -0.281 0.000 2.229 26 M HA 0.098 4.520 4.480 -0.097 0.000 0.264 26 M C 0.702 176.631 176.300 -0.618 0.000 1.063 26 M CA 1.930 57.017 55.300 -0.355 0.000 1.114 26 M CB 0.173 32.627 32.600 -0.243 0.000 1.387 26 M HN 0.209 nan 8.290 nan 0.000 0.420 27 S N 0.959 116.257 115.700 -0.669 0.000 2.158 27 S HA 0.306 4.718 4.470 -0.097 0.000 0.160 27 S C -2.088 171.862 174.600 -1.083 0.000 1.693 27 S CA -1.058 56.487 58.200 -1.093 0.000 1.251 27 S CB 0.937 63.757 63.200 -0.633 0.000 1.153 27 S HN 0.282 nan 8.310 nan 0.000 0.439 28 P HA 0.038 nan 4.420 nan 0.000 0.241 28 P C 0.490 177.595 177.300 -0.325 0.000 1.191 28 P CA 0.283 63.048 63.100 -0.558 0.000 0.771 28 P CB -0.258 31.206 31.700 -0.393 0.000 0.929 29 W N -0.779 120.500 121.300 -0.036 0.000 3.197 29 W HA 0.367 4.975 4.660 -0.088 0.000 0.274 29 W C 0.629 177.166 176.519 0.029 0.000 1.297 29 W CA -0.556 56.780 57.345 -0.015 0.000 1.662 29 W CB -1.447 27.994 29.460 -0.031 0.000 1.106 29 W HN -0.146 nan 8.180 nan 0.000 0.663 30 Q N 2.267 122.079 119.800 0.021 0.000 2.289 30 Q HA 0.294 4.576 4.340 -0.097 0.000 0.273 30 Q C -0.746 175.384 176.000 0.217 0.000 1.029 30 Q CA 0.228 56.092 55.803 0.101 0.000 0.896 30 Q CB 0.891 29.562 28.738 -0.110 0.000 1.182 30 Q HN 0.112 nan 8.270 nan 0.000 0.385 31 V N 5.739 125.820 119.914 0.279 0.000 2.628 31 V HA 0.425 4.487 4.120 -0.097 0.000 0.306 31 V C -0.302 176.033 176.094 0.403 0.000 1.045 31 V CA -0.878 61.603 62.300 0.303 0.000 0.905 31 V CB 1.817 33.780 31.823 0.235 0.000 0.997 31 V HN 0.954 nan 8.190 nan 0.000 0.436 32 M N 4.629 124.428 119.600 0.331 0.000 2.088 32 M HA 0.525 4.947 4.480 -0.097 0.000 0.346 32 M C -1.507 174.904 176.300 0.184 0.000 1.111 32 M CA -0.751 54.691 55.300 0.236 0.000 1.017 32 M CB 0.993 33.516 32.600 -0.128 0.000 1.568 32 M HN 0.504 nan 8.290 nan 0.000 0.445 33 L N 6.188 127.526 121.223 0.192 0.000 2.361 33 L HA 0.355 4.637 4.340 -0.097 0.000 0.278 33 L C -1.299 175.678 176.870 0.179 0.000 1.113 33 L CA 0.789 55.722 54.840 0.156 0.000 0.849 33 L CB 0.457 42.581 42.059 0.108 0.000 1.155 33 L HN 0.637 nan 8.230 nan 0.000 0.452 34 F N 4.400 124.349 119.950 -0.002 0.000 2.499 34 F HA 0.494 4.976 4.527 -0.075 0.000 0.333 34 F C 0.522 176.310 175.800 -0.020 0.000 1.138 34 F CA -0.756 57.229 58.000 -0.025 0.000 0.945 34 F CB 0.905 39.879 39.000 -0.042 0.000 1.181 34 F HN 0.483 nan 8.300 nan 0.000 0.435 35 R N 1.762 121.880 120.500 -0.637 0.000 2.983 35 R HA 0.343 4.625 4.340 -0.097 0.000 0.241 35 R C -0.214 175.773 176.300 -0.523 0.000 1.202 35 R CA 0.104 55.932 56.100 -0.454 0.000 1.080 35 R CB 0.436 30.520 30.300 -0.359 0.000 1.019 35 R HN 0.714 nan 8.270 nan 0.000 0.527 36 S N 2.189 117.819 115.700 -0.116 0.000 2.488 36 S HA 0.209 4.620 4.470 -0.097 0.000 0.278 36 S C -2.000 172.544 174.600 -0.095 0.000 1.259 36 S CA -1.310 56.835 58.200 -0.093 0.000 1.061 36 S CB 0.607 63.774 63.200 -0.055 0.000 0.910 36 S HN 0.453 nan 8.310 nan 0.000 0.491 37 P HA 0.083 nan 4.420 nan 0.000 0.268 37 P C -0.690 176.499 177.300 -0.186 0.000 1.205 37 P CA -0.320 62.719 63.100 -0.103 0.000 0.771 37 P CB 0.419 32.072 31.700 -0.079 0.000 0.858 38 Q N 2.200 121.899 119.800 -0.168 0.000 2.283 38 Q HA 0.056 4.338 4.340 -0.097 0.000 0.269 38 Q C 0.289 176.056 176.000 -0.388 0.000 1.187 38 Q CA 0.646 56.257 55.803 -0.320 0.000 0.922 38 Q CB 0.050 28.834 28.738 0.076 0.000 1.323 38 Q HN 0.528 nan 8.270 nan 0.000 0.432 39 E N 1.489 121.257 120.200 -0.721 0.000 2.390 39 E HA 0.387 4.679 4.350 -0.097 0.000 0.277 39 E C -1.274 175.080 176.600 -0.410 0.000 0.939 39 E CA -1.112 55.066 56.400 -0.370 0.000 0.769 39 E CB 1.007 30.596 29.700 -0.185 0.000 1.251 39 E HN 0.271 nan 8.360 nan 0.000 0.450 40 L N 2.424 123.622 121.223 -0.042 0.000 2.477 40 L HA 0.086 4.368 4.340 -0.097 0.000 0.272 40 L C -0.247 176.627 176.870 0.006 0.000 1.157 40 L CA -0.105 54.774 54.840 0.066 0.000 0.889 40 L CB 0.518 42.640 42.059 0.106 0.000 1.158 40 L HN 0.778 nan 8.230 nan 0.000 0.473 41 L N 4.803 126.031 121.223 0.008 0.000 2.168 41 L HA 0.242 4.523 4.340 -0.097 0.000 0.203 41 L C 0.427 177.336 176.870 0.064 0.000 1.078 41 L CA 0.858 55.705 54.840 0.012 0.000 0.780 41 L CB -0.083 41.969 42.059 -0.011 0.000 0.939 41 L HN 0.820 nan 8.230 nan 0.000 0.451 42 c N -3.219 115.445 118.600 0.107 0.000 3.197 42 c HA 0.567 5.079 4.570 -0.097 0.000 0.343 42 c C 0.493 174.700 174.090 0.195 0.000 1.291 42 c CA -1.086 55.318 56.329 0.125 0.000 1.191 42 c CB 0.691 43.237 42.510 0.059 0.000 1.444 42 c HN 0.453 nan 8.230 nan 0.000 0.468 43 G N 0.299 109.227 108.800 0.213 0.000 2.543 43 G HA2 0.902 4.804 3.960 -0.097 0.000 0.290 43 G HA3 0.902 4.804 3.960 -0.097 0.000 0.290 43 G C -0.430 174.590 174.900 0.200 0.000 1.310 43 G CA 0.450 45.703 45.100 0.256 0.000 1.025 43 G HN 1.912 nan 8.290 nan 0.000 0.502 44 A N -1.539 121.410 122.820 0.216 0.000 2.456 44 A HA 0.756 5.018 4.320 -0.097 0.000 0.294 44 A C -0.479 177.238 177.584 0.223 0.000 1.057 44 A CA 0.241 52.397 52.037 0.199 0.000 0.623 44 A CB 0.652 19.764 19.000 0.186 0.000 1.338 44 A HN 2.207 nan 8.150 nan 0.000 0.464 45 S N -0.727 115.106 115.700 0.221 0.000 2.546 45 S HA 0.699 5.111 4.470 -0.097 0.000 0.274 45 S C -1.334 173.404 174.600 0.230 0.000 1.121 45 S CA -0.566 57.781 58.200 0.245 0.000 0.887 45 S CB 1.480 64.812 63.200 0.220 0.000 1.094 45 S HN 1.987 nan 8.310 nan 0.000 0.474 46 L N 3.343 124.715 121.223 0.248 0.000 2.257 46 L HA 0.579 4.860 4.340 -0.097 0.000 0.290 46 L C 0.478 177.446 176.870 0.163 0.000 1.044 46 L CA -0.433 54.533 54.840 0.211 0.000 0.810 46 L CB 0.535 42.711 42.059 0.193 0.000 1.193 46 L HN 0.878 nan 8.230 nan 0.000 0.425 47 I N 1.021 121.693 120.570 0.169 0.000 4.035 47 I HA 0.385 4.497 4.170 -0.097 0.000 0.321 47 I C 0.429 176.628 176.117 0.137 0.000 1.289 47 I CA 0.290 61.660 61.300 0.116 0.000 1.236 47 I CB 0.168 38.237 38.000 0.115 0.000 1.076 47 I HN 0.593 nan 8.210 nan 0.000 0.418 48 S N 0.544 116.386 115.700 0.236 0.000 2.790 48 S HA 0.223 4.635 4.470 -0.097 0.000 0.292 48 S C 0.086 174.924 174.600 0.397 0.000 1.197 48 S CA 0.017 58.397 58.200 0.299 0.000 0.851 48 S CB 0.949 64.342 63.200 0.320 0.000 1.217 48 S HN 0.298 nan 8.310 nan 0.000 0.526 49 D N -0.352 120.308 120.400 0.433 0.000 2.378 49 D HA 0.017 4.599 4.640 -0.097 0.000 0.227 49 D C 1.064 177.451 176.300 0.144 0.000 1.012 49 D CA 0.435 54.617 54.000 0.302 0.000 0.905 49 D CB -0.121 40.634 40.800 -0.075 0.000 0.895 49 D HN 0.508 nan 8.370 nan 0.000 0.532 50 R N -1.777 118.801 120.500 0.129 0.000 2.544 50 R HA 0.172 4.454 4.340 -0.097 0.000 0.303 50 R C -0.725 175.430 176.300 -0.241 0.000 0.939 50 R CA -0.321 55.727 56.100 -0.086 0.000 1.102 50 R CB 0.775 30.956 30.300 -0.197 0.000 1.440 50 R HN 0.017 nan 8.270 nan 0.000 0.532 51 W N 0.418 121.784 121.300 0.110 0.000 2.656 51 W HA 0.481 5.083 4.660 -0.097 0.000 0.327 51 W C -0.670 175.918 176.519 0.116 0.000 1.041 51 W CA -0.648 56.758 57.345 0.102 0.000 1.229 51 W CB 1.860 31.364 29.460 0.073 0.000 1.397 51 W HN -0.366 nan 8.180 nan 0.000 0.479 52 V N 4.780 124.914 119.914 0.367 0.000 2.540 52 V HA 0.438 4.499 4.120 -0.097 0.000 0.302 52 V C -0.866 175.404 176.094 0.294 0.000 1.035 52 V CA -1.061 61.406 62.300 0.279 0.000 0.873 52 V CB 1.619 33.565 31.823 0.205 0.000 0.992 52 V HN 0.343 nan 8.190 nan 0.000 0.428 53 L N 4.444 125.817 121.223 0.250 0.000 2.307 53 L HA 0.859 5.141 4.340 -0.097 0.000 0.284 53 L C -0.013 176.979 176.870 0.204 0.000 1.023 53 L CA 0.951 55.934 54.840 0.238 0.000 0.810 53 L CB 1.813 44.000 42.059 0.214 0.000 1.231 53 L HN 0.849 nan 8.230 nan 0.000 0.423 54 T N 2.843 117.509 114.554 0.186 0.000 2.681 54 T HA 0.804 5.096 4.350 -0.097 0.000 0.296 54 T C -1.335 173.412 174.700 0.077 0.000 1.157 54 T CA -0.077 62.099 62.100 0.126 0.000 1.025 54 T CB 1.227 70.154 68.868 0.099 0.000 1.441 54 T HN 0.834 nan 8.240 nan 0.000 0.504 55 A N 0.709 123.522 122.820 -0.013 0.000 2.331 55 A HA 0.697 4.959 4.320 -0.097 0.000 0.283 55 A C 1.499 178.955 177.584 -0.213 0.000 1.142 55 A CA 0.263 52.242 52.037 -0.097 0.000 0.812 55 A CB 0.221 19.121 19.000 -0.166 0.000 1.074 55 A HN 1.183 nan 8.150 nan 0.000 0.497 56 A N 1.419 124.070 122.820 -0.282 0.000 1.978 56 A HA -0.192 4.069 4.320 -0.097 0.000 0.220 56 A C 1.790 179.140 177.584 -0.391 0.000 1.170 56 A CA 1.877 53.627 52.037 -0.479 0.000 0.636 56 A CB -0.989 17.363 19.000 -1.079 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.448 57 H N -2.037 116.905 119.070 -0.214 0.000 2.546 57 H HA -0.045 4.453 4.556 -0.097 0.000 0.277 57 H C 1.779 177.127 175.328 0.033 0.000 1.004 57 H CA 1.224 57.294 56.048 0.038 0.000 1.231 57 H CB -0.713 29.151 29.762 0.170 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.223 119.576 118.600 -0.410 0.000 2.432 58 c HA 0.127 4.639 4.570 -0.097 0.000 0.280 58 c C 1.534 175.581 174.090 -0.073 0.000 1.353 58 c CA 0.089 56.292 56.329 -0.210 0.000 1.766 58 c CB -0.776 41.617 42.510 -0.194 0.000 1.924 58 c HN 0.360 nan 8.230 nan 0.000 0.509 59 L N -0.077 121.106 121.223 -0.067 0.000 2.331 59 L HA 0.455 4.737 4.340 -0.097 0.000 0.268 59 L C 0.694 177.551 176.870 -0.022 0.000 1.015 59 L CA -0.216 54.602 54.840 -0.036 0.000 0.807 59 L CB 1.256 43.296 42.059 -0.032 0.000 1.293 59 L HN 0.118 nan 8.230 nan 0.000 0.451 60 T N -3.640 110.888 114.554 -0.043 0.000 2.922 60 T HA 0.285 4.577 4.350 -0.097 0.000 0.281 60 T C 0.746 175.418 174.700 -0.046 0.000 1.005 60 T CA -0.624 61.447 62.100 -0.047 0.000 0.982 60 T CB 1.334 70.173 68.868 -0.048 0.000 1.158 60 T HN 0.522 nan 8.240 nan 0.000 0.566 61 E N 0.614 120.781 120.200 -0.056 0.000 2.070 61 E HA -0.137 4.154 4.350 -0.097 0.000 0.197 61 E C 1.847 178.425 176.600 -0.037 0.000 1.004 61 E CA 1.458 57.827 56.400 -0.052 0.000 0.805 61 E CB -0.217 29.441 29.700 -0.069 0.000 0.744 61 E HN 0.517 nan 8.360 nan 0.000 0.451 62 N N 0.646 119.324 118.700 -0.037 0.000 2.461 62 N HA -0.061 4.621 4.740 -0.097 0.000 0.188 62 N C 0.161 175.653 175.510 -0.029 0.000 1.134 62 N CA 0.433 53.465 53.050 -0.030 0.000 0.878 62 N CB 0.249 38.718 38.487 -0.029 0.000 0.972 62 N HN 0.147 nan 8.380 nan 0.000 0.456 63 D N 0.248 120.628 120.400 -0.034 0.000 2.347 63 D HA 0.115 4.697 4.640 -0.097 0.000 0.213 63 D C 0.361 176.636 176.300 -0.041 0.000 0.985 63 D CA 0.442 54.417 54.000 -0.041 0.000 0.879 63 D CB 0.794 41.566 40.800 -0.046 0.000 0.919 63 D HN 0.188 nan 8.370 nan 0.000 0.526 64 L N 0.216 121.426 121.223 -0.022 0.000 2.354 64 L HA 0.400 4.682 4.340 -0.097 0.000 0.264 64 L C -1.190 175.700 176.870 0.034 0.000 1.008 64 L CA -0.843 53.995 54.840 -0.002 0.000 0.819 64 L CB 2.529 44.589 42.059 0.001 0.000 1.339 64 L HN -0.274 nan 8.230 nan 0.000 0.420 65 L N 2.281 123.555 121.223 0.084 0.000 2.408 65 L HA 0.605 4.886 4.340 -0.097 0.000 0.268 65 L C -0.621 176.331 176.870 0.138 0.000 0.986 65 L CA -0.662 54.249 54.840 0.117 0.000 0.820 65 L CB 2.296 44.464 42.059 0.182 0.000 1.303 65 L HN 0.277 nan 8.230 nan 0.000 0.411 66 V N 1.387 121.363 119.914 0.103 0.000 2.427 66 V HA 0.708 4.770 4.120 -0.097 0.000 0.286 66 V C -0.152 175.996 176.094 0.090 0.000 1.034 66 V CA -0.713 61.653 62.300 0.111 0.000 0.893 66 V CB 1.301 33.188 31.823 0.105 0.000 0.982 66 V HN 0.738 nan 8.190 nan 0.000 0.452 67 R N 5.214 125.759 120.500 0.076 0.000 2.387 67 R HA 0.788 5.070 4.340 -0.097 0.000 0.314 67 R C -1.035 175.309 176.300 0.074 0.000 0.958 67 R CA -0.513 55.602 56.100 0.025 0.000 0.846 67 R CB 1.968 32.207 30.300 -0.101 0.000 1.147 67 R HN 0.786 nan 8.270 nan 0.000 0.447 68 I N 0.676 121.297 120.570 0.086 0.000 2.545 68 I HA 0.449 4.561 4.170 -0.097 0.000 0.292 68 I C 0.834 177.018 176.117 0.113 0.000 1.040 68 I CA -0.529 60.848 61.300 0.129 0.000 1.068 68 I CB 2.254 40.339 38.000 0.141 0.000 1.251 68 I HN 0.899 nan 8.210 nan 0.000 0.424 69 G N 3.606 112.489 108.800 0.138 0.000 2.159 69 G HA2 -0.191 3.711 3.960 -0.097 0.000 0.227 69 G HA3 -0.191 3.711 3.960 -0.097 0.000 0.227 69 G C 0.099 175.056 174.900 0.095 0.000 0.986 69 G CA -0.514 44.662 45.100 0.127 0.000 0.651 69 G HN 0.546 nan 8.290 nan 0.000 0.523 70 K N -1.048 119.450 120.400 0.164 0.000 2.126 70 K HA 0.596 4.858 4.320 -0.097 0.000 0.257 70 K C 0.758 177.591 176.600 0.389 0.000 1.007 70 K CA -0.197 56.200 56.287 0.183 0.000 0.928 70 K CB 1.117 33.657 32.500 0.066 0.000 1.013 70 K HN 0.311 nan 8.250 nan 0.000 0.473 71 H N -0.548 118.641 119.070 0.199 0.000 1.955 71 H HA 0.100 4.586 4.556 -0.117 0.000 0.196 71 H C 0.004 175.532 175.328 0.334 0.000 0.891 71 H CA 0.217 56.405 56.048 0.233 0.000 1.001 71 H CB 0.225 30.016 29.762 0.048 0.000 1.195 71 H HN 0.468 nan 8.280 nan 0.000 0.384 72 S N 1.041 116.787 115.700 0.076 0.000 2.533 72 S HA 0.054 4.466 4.470 -0.097 0.000 0.282 72 S C 1.513 176.030 174.600 -0.139 0.000 1.304 72 S CA -0.053 58.131 58.200 -0.026 0.000 1.063 72 S CB 0.668 63.843 63.200 -0.042 0.000 0.881 72 S HN 0.546 nan 8.310 nan 0.000 0.493 73 R N 2.396 122.792 120.500 -0.174 0.000 2.073 73 R HA -0.089 4.193 4.340 -0.097 0.000 0.234 73 R C 1.930 178.020 176.300 -0.349 0.000 1.134 73 R CA 2.259 58.074 56.100 -0.474 0.000 0.952 73 R CB -0.631 29.572 30.300 -0.162 0.000 0.850 73 R HN 0.850 nan 8.270 nan 0.000 0.433 74 T N -3.175 111.273 114.554 -0.177 0.000 2.990 74 T HA 0.302 4.594 4.350 -0.097 0.000 0.249 74 T C 0.996 175.633 174.700 -0.104 0.000 1.039 74 T CA 0.164 62.193 62.100 -0.119 0.000 1.036 74 T CB -0.143 68.695 68.868 -0.050 0.000 0.994 74 T HN 0.300 nan 8.240 nan 0.000 0.489 75 R N 0.658 121.098 120.500 -0.100 0.000 2.590 75 R HA 0.540 4.822 4.340 -0.097 0.000 0.274 75 R C 0.017 176.266 176.300 -0.084 0.000 1.061 75 R CA -0.414 55.643 56.100 -0.071 0.000 1.081 75 R CB -0.710 29.547 30.300 -0.072 0.000 0.984 75 R HN 0.569 nan 8.270 nan 0.000 0.448 76 Y N 1.085 121.300 120.300 -0.142 0.000 2.576 76 Y HA 0.635 5.155 4.550 -0.050 0.000 0.406 76 Y C 0.560 176.390 175.900 -0.118 0.000 1.381 76 Y CA -0.792 57.215 58.100 -0.155 0.000 1.763 76 Y CB 0.903 39.281 38.460 -0.136 0.000 1.736 76 Y HN 0.802 nan 8.280 nan 0.000 0.634 77 R N 1.057 121.170 120.500 -0.646 0.000 2.560 77 R HA 0.212 4.494 4.340 -0.097 0.000 0.267 77 R C -0.907 175.247 176.300 -0.243 0.000 1.150 77 R CA 0.222 56.053 56.100 -0.448 0.000 0.997 77 R CB 0.284 30.484 30.300 -0.166 0.000 1.250 77 R HN 0.996 nan 8.270 nan 0.000 0.433 78 N N 2.238 120.839 118.700 -0.166 0.000 2.936 78 N HA -0.247 4.434 4.740 -0.097 0.000 0.236 78 N C 0.439 175.885 175.510 -0.107 0.000 0.930 78 N CA 1.373 54.370 53.050 -0.089 0.000 0.966 78 N CB -0.746 37.705 38.487 -0.059 0.000 1.090 78 N HN 0.510 nan 8.380 nan 0.000 0.592 79 I N 0.511 120.962 120.570 -0.199 0.000 3.570 79 I HA 0.011 4.123 4.170 -0.097 0.000 0.270 79 I C 1.038 177.069 176.117 -0.144 0.000 1.162 79 I CA -0.012 61.143 61.300 -0.241 0.000 1.413 79 I CB 0.135 37.865 38.000 -0.449 0.000 1.437 79 I HN 0.157 nan 8.210 nan 0.000 0.457 80 E N 2.843 122.931 120.200 -0.186 0.000 2.349 80 E HA 0.285 4.577 4.350 -0.097 0.000 0.265 80 E C -0.760 175.826 176.600 -0.023 0.000 1.064 80 E CA -0.565 55.779 56.400 -0.093 0.000 0.886 80 E CB 0.953 30.571 29.700 -0.136 0.000 1.036 80 E HN -0.089 nan 8.360 nan 0.000 0.413 81 K N 2.486 122.909 120.400 0.037 0.000 2.270 81 K HA 0.472 4.734 4.320 -0.097 0.000 0.255 81 K C -0.567 176.073 176.600 0.067 0.000 0.936 81 K CA -0.702 55.624 56.287 0.065 0.000 0.809 81 K CB 1.675 34.221 32.500 0.077 0.000 1.131 81 K HN 0.574 nan 8.250 nan 0.000 0.427 82 I N 1.905 122.518 120.570 0.072 0.000 2.362 82 I HA 0.264 4.376 4.170 -0.097 0.000 0.289 82 I C -0.152 175.993 176.117 0.046 0.000 0.994 82 I CA -0.532 60.801 61.300 0.054 0.000 1.158 82 I CB 1.751 39.779 38.000 0.046 0.000 1.315 82 I HN 0.341 nan 8.210 nan 0.000 0.451 83 S N 6.578 122.307 115.700 0.047 0.000 2.566 83 S HA 0.668 5.080 4.470 -0.097 0.000 0.298 83 S C -0.328 174.289 174.600 0.027 0.000 1.083 83 S CA -0.861 57.359 58.200 0.034 0.000 0.978 83 S CB 2.348 65.568 63.200 0.034 0.000 1.073 83 S HN 0.468 nan 8.310 nan 0.000 0.491 84 M N 1.930 121.536 119.600 0.009 0.000 2.409 84 M HA 0.464 4.886 4.480 -0.097 0.000 0.329 84 M C -0.978 175.311 176.300 -0.017 0.000 1.180 84 M CA -0.512 54.788 55.300 -0.000 0.000 1.053 84 M CB 0.669 33.264 32.600 -0.009 0.000 1.586 84 M HN 0.398 nan 8.290 nan 0.000 0.461 85 L N 1.091 122.300 121.223 -0.023 0.000 2.312 85 L HA 0.270 4.552 4.340 -0.097 0.000 0.281 85 L C 1.083 177.913 176.870 -0.066 0.000 1.070 85 L CA -0.137 54.676 54.840 -0.045 0.000 0.805 85 L CB 1.107 43.145 42.059 -0.034 0.000 1.174 85 L HN 0.821 nan 8.230 nan 0.000 0.434 86 E N 1.648 121.791 120.200 -0.095 0.000 2.140 86 E HA 0.057 4.349 4.350 -0.097 0.000 0.191 86 E C -0.000 176.526 176.600 -0.123 0.000 0.973 86 E CA 0.674 57.015 56.400 -0.098 0.000 0.829 86 E CB 0.685 30.320 29.700 -0.110 0.000 0.781 86 E HN 0.300 nan 8.360 nan 0.000 0.466 87 K N 0.450 120.754 120.400 -0.160 0.000 2.569 87 K HA 0.347 4.609 4.320 -0.097 0.000 0.259 87 K C -1.664 174.743 176.600 -0.320 0.000 0.932 87 K CA -0.464 55.646 56.287 -0.295 0.000 0.833 87 K CB 1.506 33.786 32.500 -0.366 0.000 1.340 87 K HN 0.046 nan 8.250 nan 0.000 0.429 88 I N 3.521 123.855 120.570 -0.394 0.000 2.412 88 I HA 0.371 4.482 4.170 -0.097 0.000 0.296 88 I C -0.901 174.972 176.117 -0.407 0.000 0.987 88 I CA -0.923 60.246 61.300 -0.219 0.000 1.180 88 I CB 1.048 38.989 38.000 -0.098 0.000 1.340 88 I HN 0.425 nan 8.210 nan 0.000 0.455 89 Y N 6.293 126.689 120.300 0.160 0.000 2.326 89 Y HA 0.492 4.983 4.550 -0.098 0.000 0.329 89 Y C -0.074 176.053 175.900 0.378 0.000 0.973 89 Y CA -0.788 57.451 58.100 0.232 0.000 1.162 89 Y CB 1.278 39.869 38.460 0.218 0.000 1.147 89 Y HN 0.216 nan 8.280 nan 0.000 0.456 90 I N 3.017 123.820 120.570 0.388 0.000 2.437 90 I HA 0.149 4.260 4.170 -0.097 0.000 0.298 90 I C 0.488 176.711 176.117 0.176 0.000 0.984 90 I CA -0.809 60.633 61.300 0.237 0.000 1.214 90 I CB 1.145 39.237 38.000 0.153 0.000 1.365 90 I HN 0.659 nan 8.210 nan 0.000 0.469 91 H N 8.286 127.151 119.070 -0.341 0.000 3.125 91 H HA 0.013 4.511 4.556 -0.097 0.000 0.310 91 H C -1.520 173.728 175.328 -0.133 0.000 0.980 91 H CA -0.691 54.949 56.048 -0.679 0.000 1.422 91 H CB 1.190 30.455 29.762 -0.827 0.000 1.432 91 H HN 0.332 nan 8.280 nan 0.000 0.577 92 P HA -0.110 nan 4.420 nan 0.000 0.222 92 P C 0.337 177.768 177.300 0.218 0.000 1.147 92 P CA 1.250 64.418 63.100 0.114 0.000 0.790 92 P CB 0.302 32.041 31.700 0.066 0.000 0.780 93 R N -1.541 119.216 120.500 0.428 0.000 2.586 93 R HA 0.143 4.425 4.340 -0.097 0.000 0.336 93 R C 0.160 176.509 176.300 0.083 0.000 1.060 93 R CA -0.743 55.476 56.100 0.199 0.000 1.079 93 R CB -0.406 29.974 30.300 0.134 0.000 1.317 93 R HN 0.112 nan 8.270 nan 0.000 0.568 94 Y N 2.281 122.599 120.300 0.029 0.000 2.805 94 Y HA -0.060 4.433 4.550 -0.096 0.000 0.331 94 Y C -0.006 175.893 175.900 -0.002 0.000 1.241 94 Y CA -0.495 57.599 58.100 -0.010 0.000 1.546 94 Y CB 0.137 38.652 38.460 0.091 0.000 1.248 94 Y HN -0.063 nan 8.280 nan 0.000 0.559 95 N N 8.578 127.097 118.700 -0.300 0.000 2.949 95 N HA 0.053 4.735 4.740 -0.097 0.000 0.243 95 N C -0.430 174.719 175.510 -0.602 0.000 1.113 95 N CA -0.679 52.076 53.050 -0.492 0.000 0.980 95 N CB -0.248 38.064 38.487 -0.291 0.000 1.256 95 N HN 0.780 nan 8.380 nan 0.000 0.508 96 W N 3.270 124.060 121.300 -0.851 0.000 2.423 96 W HA 0.194 4.796 4.660 -0.096 0.000 0.447 96 W C 0.865 177.196 176.519 -0.313 0.000 0.711 96 W CA -0.612 56.374 57.345 -0.599 0.000 2.283 96 W CB -0.751 28.365 29.460 -0.573 0.000 0.914 96 W HN 0.503 nan 8.180 nan 0.000 0.641 97 E N 3.098 123.102 120.200 -0.327 0.000 2.239 97 E HA -0.365 3.927 4.350 -0.097 0.000 0.240 97 E C 1.156 177.585 176.600 -0.286 0.000 1.079 97 E CA 3.120 59.361 56.400 -0.264 0.000 0.991 97 E CB -0.206 29.347 29.700 -0.244 0.000 0.863 97 E HN 0.452 nan 8.360 nan 0.000 0.491 98 N N -0.955 117.571 118.700 -0.289 0.000 2.184 98 N HA 0.061 4.743 4.740 -0.097 0.000 0.234 98 N C 0.228 175.547 175.510 -0.318 0.000 1.282 98 N CA 0.174 53.001 53.050 -0.370 0.000 0.877 98 N CB 0.071 38.390 38.487 -0.280 0.000 1.184 98 N HN 0.354 nan 8.380 nan 0.000 0.510 99 L N -0.106 121.012 121.223 -0.175 0.000 3.843 99 L HA -0.233 4.049 4.340 -0.097 0.000 0.411 99 L C -0.542 176.424 176.870 0.160 0.000 1.205 99 L CA 0.702 55.588 54.840 0.077 0.000 0.945 99 L CB -1.692 40.431 42.059 0.107 0.000 1.929 99 L HN 0.253 nan 8.230 nan 0.000 0.934 100 D N 1.441 121.867 120.400 0.043 0.000 2.455 100 D HA 0.171 4.753 4.640 -0.097 0.000 0.241 100 D C 0.903 177.238 176.300 0.058 0.000 1.138 100 D CA 0.424 54.450 54.000 0.044 0.000 0.877 100 D CB 0.428 41.206 40.800 -0.038 0.000 1.187 100 D HN 0.210 nan 8.370 nan 0.000 0.451 101 R N 1.714 122.215 120.500 0.000 0.000 3.261 101 R HA -0.205 4.077 4.340 -0.097 0.000 0.257 101 R C -0.788 175.515 176.300 0.005 0.000 1.014 101 R CA 0.394 56.412 56.100 -0.138 0.000 0.681 101 R CB -1.674 28.316 30.300 -0.516 0.000 1.155 101 R HN 0.424 nan 8.270 nan 0.000 0.424 102 D N 1.430 121.891 120.400 0.102 0.000 2.508 102 D HA 0.364 4.946 4.640 -0.097 0.000 0.224 102 D C -0.235 176.052 176.300 -0.021 0.000 1.171 102 D CA 0.140 54.181 54.000 0.069 0.000 1.006 102 D CB 0.140 41.085 40.800 0.241 0.000 1.073 102 D HN 0.393 nan 8.370 nan 0.000 0.513 103 I N 1.106 121.601 120.570 -0.126 0.000 2.775 103 I HA 0.635 4.747 4.170 -0.097 0.000 0.295 103 I C -1.903 174.201 176.117 -0.023 0.000 1.287 103 I CA -0.532 60.758 61.300 -0.017 0.000 1.029 103 I CB 1.711 39.745 38.000 0.056 0.000 1.282 103 I HN 0.263 nan 8.210 nan 0.000 0.426 104 A N 7.126 130.053 122.820 0.178 0.000 2.574 104 A HA 0.798 5.060 4.320 -0.097 0.000 0.297 104 A C -2.061 175.786 177.584 0.438 0.000 1.062 104 A CA -0.491 51.741 52.037 0.324 0.000 0.686 104 A CB 1.616 20.701 19.000 0.140 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.403 105 L N 1.584 123.146 121.223 0.564 0.000 2.331 105 L HA 0.708 4.990 4.340 -0.097 0.000 0.275 105 L C -0.333 176.855 176.870 0.529 0.000 1.022 105 L CA -0.347 54.794 54.840 0.500 0.000 0.812 105 L CB 1.836 44.125 42.059 0.383 0.000 1.257 105 L HN 0.755 nan 8.230 nan 0.000 0.435 106 M N 3.290 123.169 119.600 0.465 0.000 2.197 106 M HA 0.391 4.813 4.480 -0.097 0.000 0.301 106 M C -0.749 175.615 176.300 0.106 0.000 0.987 106 M CA -0.498 54.966 55.300 0.273 0.000 0.921 106 M CB 2.052 34.743 32.600 0.152 0.000 1.569 106 M HN 0.354 nan 8.290 nan 0.000 0.431 107 K N 4.269 124.570 120.400 -0.165 0.000 2.276 107 K HA 0.503 4.765 4.320 -0.097 0.000 0.285 107 K C -0.968 175.419 176.600 -0.355 0.000 1.062 107 K CA -0.362 55.497 56.287 -0.714 0.000 0.918 107 K CB 0.793 32.789 32.500 -0.839 0.000 1.055 107 K HN 0.752 nan 8.250 nan 0.000 0.477 108 L N 4.368 125.394 121.223 -0.328 0.000 2.417 108 L HA 0.107 4.389 4.340 -0.097 0.000 0.268 108 L C 1.492 178.270 176.870 -0.153 0.000 1.158 108 L CA -0.130 54.612 54.840 -0.163 0.000 0.819 108 L CB 0.651 42.652 42.059 -0.097 0.000 1.112 108 L HN 0.736 nan 8.230 nan 0.000 0.458 109 K N 0.867 121.212 120.400 -0.091 0.000 2.148 109 K HA -0.012 4.250 4.320 -0.097 0.000 0.204 109 K C -0.060 176.502 176.600 -0.063 0.000 1.050 109 K CA 1.309 57.552 56.287 -0.073 0.000 0.942 109 K CB 0.284 32.756 32.500 -0.047 0.000 0.724 109 K HN 0.458 nan 8.250 nan 0.000 0.446 110 K N -0.081 120.286 120.400 -0.055 0.000 2.512 110 K HA 0.316 4.578 4.320 -0.097 0.000 0.263 110 K C -2.800 173.772 176.600 -0.047 0.000 0.966 110 K CA -2.242 54.017 56.287 -0.047 0.000 0.851 110 K CB 2.013 34.495 32.500 -0.029 0.000 1.395 110 K HN -0.195 nan 8.250 nan 0.000 0.440 111 P HA 0.018 nan 4.420 nan 0.000 0.271 111 P C -0.561 176.714 177.300 -0.040 0.000 1.216 111 P CA -0.370 62.701 63.100 -0.048 0.000 0.776 111 P CB 0.939 32.598 31.700 -0.067 0.000 0.881 112 V N 2.719 122.629 119.914 -0.007 0.000 2.686 112 V HA 0.529 4.591 4.120 -0.097 0.000 0.295 112 V C 0.002 176.055 176.094 -0.069 0.000 1.057 112 V CA -0.574 61.743 62.300 0.028 0.000 1.012 112 V CB 0.930 32.835 31.823 0.136 0.000 1.006 112 V HN 0.755 nan 8.190 nan 0.000 0.477 113 A N 6.235 129.033 122.820 -0.037 0.000 2.331 113 A HA 0.696 4.958 4.320 -0.097 0.000 0.283 113 A C -0.476 177.165 177.584 0.095 0.000 1.142 113 A CA -0.439 51.537 52.037 -0.102 0.000 0.812 113 A CB 0.116 19.093 19.000 -0.039 0.000 1.074 113 A HN 0.683 nan 8.150 nan 0.000 0.497 114 F N 1.420 121.404 119.950 0.057 0.000 2.406 114 F HA 0.564 5.031 4.527 -0.100 0.000 0.327 114 F C 1.304 177.148 175.800 0.073 0.000 1.153 114 F CA -0.165 57.884 58.000 0.080 0.000 1.218 114 F CB 1.013 40.072 39.000 0.099 0.000 1.215 114 F HN 0.794 nan 8.300 nan 0.000 0.570 115 S N -0.685 115.181 115.700 0.277 0.000 2.724 115 S HA 0.299 4.711 4.470 -0.097 0.000 0.278 115 S C 0.028 174.600 174.600 -0.047 0.000 1.190 115 S CA -0.740 57.523 58.200 0.104 0.000 0.860 115 S CB 1.094 64.371 63.200 0.128 0.000 1.206 115 S HN 0.341 nan 8.310 nan 0.000 0.507 116 D N -0.001 120.220 120.400 -0.298 0.000 2.263 116 D HA 0.020 4.602 4.640 -0.097 0.000 0.208 116 D C 0.702 176.629 176.300 -0.623 0.000 0.971 116 D CA 1.599 55.252 54.000 -0.578 0.000 0.867 116 D CB -0.271 39.970 40.800 -0.933 0.000 0.929 116 D HN 0.589 nan 8.370 nan 0.000 0.492 117 Y N -0.761 119.522 120.300 -0.029 0.000 2.445 117 Y HA 0.378 4.893 4.550 -0.058 0.000 0.247 117 Y C 0.631 176.509 175.900 -0.037 0.000 1.129 117 Y CA -0.250 57.815 58.100 -0.058 0.000 1.251 117 Y CB 0.915 39.351 38.460 -0.040 0.000 1.176 117 Y HN -0.201 nan 8.280 nan 0.000 0.522 118 I N 0.357 120.992 120.570 0.109 0.000 2.497 118 I HA 0.350 4.462 4.170 -0.097 0.000 0.284 118 I C -1.354 174.815 176.117 0.087 0.000 1.060 118 I CA -0.516 60.862 61.300 0.130 0.000 1.071 118 I CB 1.686 39.819 38.000 0.222 0.000 1.216 118 I HN 0.020 nan 8.210 nan 0.000 0.442 119 H N 7.101 126.066 119.070 -0.175 0.000 3.123 119 H HA 0.381 4.878 4.556 -0.099 0.000 0.346 119 H C -2.962 172.259 175.328 -0.177 0.000 1.138 119 H CA -0.905 54.916 56.048 -0.378 0.000 1.273 119 H CB 3.044 32.694 29.762 -0.187 0.000 1.926 119 H HN 0.199 nan 8.280 nan 0.000 0.524 120 P HA 0.107 nan 4.420 nan 0.000 0.278 120 P C -0.483 176.824 177.300 0.011 0.000 1.238 120 P CA -0.299 62.671 63.100 -0.217 0.000 0.794 120 P CB 1.788 33.289 31.700 -0.331 0.000 0.955 121 V N 3.168 123.042 119.914 -0.067 0.000 2.904 121 V HA 0.180 4.242 4.120 -0.097 0.000 0.305 121 V C 0.108 176.027 176.094 -0.291 0.000 1.067 121 V CA -0.337 61.668 62.300 -0.490 0.000 1.044 121 V CB 1.013 32.222 31.823 -1.024 0.000 1.050 121 V HN 0.707 nan 8.190 nan 0.000 0.475 122 C N 5.342 124.425 119.300 -0.362 0.000 2.534 122 C HA 0.462 4.864 4.460 -0.097 0.000 0.385 122 C C 0.222 175.190 174.990 -0.037 0.000 1.264 122 C CA -0.868 58.004 59.018 -0.244 0.000 2.342 122 C CB -0.198 27.197 27.740 -0.575 0.000 2.564 122 C HN 0.705 nan 8.230 nan 0.000 0.603 123 L N 4.071 125.355 121.223 0.101 0.000 2.322 123 L HA 0.430 4.712 4.340 -0.097 0.000 0.279 123 L C -1.911 175.158 176.870 0.331 0.000 1.036 123 L CA -1.396 53.565 54.840 0.202 0.000 0.807 123 L CB 1.160 43.307 42.059 0.146 0.000 1.226 123 L HN 0.460 nan 8.230 nan 0.000 0.433 124 P HA 0.110 nan 4.420 nan 0.000 0.275 124 P C -1.391 175.970 177.300 0.103 0.000 1.228 124 P CA -0.422 62.740 63.100 0.103 0.000 0.786 124 P CB 0.907 32.606 31.700 -0.001 0.000 0.927 125 D N 1.753 122.086 120.400 -0.111 0.000 2.432 125 D HA 0.133 4.715 4.640 -0.097 0.000 0.258 125 D C 1.129 177.041 176.300 -0.647 0.000 1.146 125 D CA -0.742 53.176 54.000 -0.138 0.000 1.015 125 D CB 1.421 42.169 40.800 -0.087 0.000 1.107 125 D HN 0.309 nan 8.370 nan 0.000 0.529 126 R N 0.200 120.296 120.500 -0.673 0.000 2.103 126 R HA -0.194 4.088 4.340 -0.097 0.000 0.242 126 R C 1.717 177.657 176.300 -0.600 0.000 1.142 126 R CA 1.904 57.436 56.100 -0.947 0.000 0.960 126 R CB -0.023 30.137 30.300 -0.234 0.000 0.858 126 R HN 0.520 nan 8.270 nan 0.000 0.439 127 E N -0.433 119.545 120.200 -0.370 0.000 2.318 127 E HA -0.004 4.288 4.350 -0.097 0.000 0.193 127 E C 0.132 176.556 176.600 -0.294 0.000 0.998 127 E CA 0.366 56.607 56.400 -0.265 0.000 0.859 127 E CB -0.197 29.402 29.700 -0.170 0.000 0.812 127 E HN 0.095 nan 8.360 nan 0.000 0.492 128 T N 2.722 117.046 114.554 -0.382 0.000 2.761 128 T HA 0.278 4.570 4.350 -0.097 0.000 0.287 128 T C 1.071 175.536 174.700 -0.393 0.000 0.931 128 T CA 0.241 62.075 62.100 -0.444 0.000 1.164 128 T CB 0.280 68.714 68.868 -0.723 0.000 0.876 128 T HN 0.251 nan 8.240 nan 0.000 0.534 129 L N 1.698 122.847 121.223 -0.122 0.000 2.143 129 L HA -0.140 4.141 4.340 -0.097 0.000 0.481 129 L C 0.656 177.434 176.870 -0.154 0.000 0.721 129 L CA 0.384 55.212 54.840 -0.018 0.000 3.051 129 L CB -0.846 41.187 42.059 -0.044 0.000 0.790 129 L HN 0.526 nan 8.230 nan 0.000 0.723 130 L N 2.866 123.935 121.223 -0.258 0.000 2.376 130 L HA 0.160 4.442 4.340 -0.097 0.000 0.250 130 L C 0.177 176.816 176.870 -0.386 0.000 1.335 130 L CA 0.761 55.391 54.840 -0.351 0.000 1.214 130 L CB 0.026 41.865 42.059 -0.367 0.000 1.395 130 L HN 0.254 nan 8.230 nan 0.000 0.424 131 Q N 1.252 120.744 119.800 -0.514 0.000 2.372 131 Q HA 0.523 4.805 4.340 -0.097 0.000 0.273 131 Q C -0.387 175.356 176.000 -0.429 0.000 1.078 131 Q CA -0.802 54.645 55.803 -0.592 0.000 0.806 131 Q CB 2.832 30.944 28.738 -1.043 0.000 1.332 131 Q HN 0.537 nan 8.270 nan 0.000 0.435 132 A N 0.643 123.302 122.820 -0.269 0.000 2.520 132 A HA 0.477 4.739 4.320 -0.097 0.000 0.245 132 A C 1.133 178.682 177.584 -0.058 0.000 1.072 132 A CA 1.202 53.152 52.037 -0.144 0.000 0.761 132 A CB -0.522 18.409 19.000 -0.116 0.000 1.004 132 A HN 1.031 nan 8.150 nan 0.000 0.499 133 G N 0.926 109.736 108.800 0.017 0.000 2.308 133 G HA2 -0.220 3.682 3.960 -0.097 0.000 0.221 133 G HA3 -0.220 3.682 3.960 -0.097 0.000 0.221 133 G C 0.124 175.164 174.900 0.233 0.000 1.032 133 G CA 0.194 45.363 45.100 0.116 0.000 0.623 133 G HN 0.752 nan 8.290 nan 0.000 0.506 134 Y N 2.296 122.564 120.300 -0.053 0.000 2.511 134 Y HA 0.521 5.013 4.550 -0.097 0.000 0.332 134 Y C 1.198 177.081 175.900 -0.029 0.000 1.177 134 Y CA -0.430 57.641 58.100 -0.049 0.000 1.422 134 Y CB 0.552 38.968 38.460 -0.072 0.000 1.271 134 Y HN 0.152 nan 8.280 nan 0.000 0.550 135 K N 1.816 122.262 120.400 0.077 0.000 2.130 135 K HA 0.624 4.886 4.320 -0.097 0.000 0.268 135 K C 0.370 176.954 176.600 -0.026 0.000 0.983 135 K CA -0.511 55.795 56.287 0.032 0.000 0.893 135 K CB 1.455 33.956 32.500 0.001 0.000 1.066 135 K HN 0.866 nan 8.250 nan 0.000 0.450 136 G N 1.197 109.907 108.800 -0.149 0.000 3.016 136 G HA2 0.534 4.436 3.960 -0.097 0.000 0.270 136 G HA3 0.534 4.436 3.960 -0.097 0.000 0.270 136 G C -1.291 173.269 174.900 -0.566 0.000 1.352 136 G CA -0.598 44.117 45.100 -0.640 0.000 1.060 136 G HN 0.520 nan 8.290 nan 0.000 0.538 137 R N -0.823 119.305 120.500 -0.620 0.000 2.575 137 R HA 0.598 4.880 4.340 -0.097 0.000 0.293 137 R C -1.664 174.497 176.300 -0.231 0.000 0.983 137 R CA -0.421 55.529 56.100 -0.251 0.000 0.887 137 R CB 2.113 32.387 30.300 -0.043 0.000 1.184 137 R HN 0.347 nan 8.270 nan 0.000 0.445 138 V N 2.830 122.706 119.914 -0.063 0.000 2.628 138 V HA 0.565 4.627 4.120 -0.097 0.000 0.306 138 V C -0.202 175.906 176.094 0.023 0.000 1.045 138 V CA -0.728 61.609 62.300 0.062 0.000 0.905 138 V CB 1.905 33.860 31.823 0.220 0.000 0.997 138 V HN 0.981 nan 8.190 nan 0.000 0.436 139 T N 0.283 114.842 114.554 0.008 0.000 2.907 139 T HA 0.967 5.259 4.350 -0.097 0.000 0.292 139 T C -0.139 174.482 174.700 -0.133 0.000 1.043 139 T CA -0.320 61.720 62.100 -0.100 0.000 1.003 139 T CB 2.119 70.883 68.868 -0.172 0.000 1.084 139 T HN 1.464 nan 8.240 nan 0.000 0.483 140 G N -0.246 108.397 108.800 -0.262 0.000 2.356 140 G HA2 0.416 4.318 3.960 -0.097 0.000 0.294 140 G HA3 0.416 4.318 3.960 -0.097 0.000 0.294 140 G C -1.296 173.450 174.900 -0.256 0.000 1.423 140 G CA -0.841 44.112 45.100 -0.245 0.000 0.806 140 G HN 0.663 nan 8.290 nan 0.000 0.527 141 W N 0.920 122.246 121.300 0.043 0.000 2.991 141 W HA 0.376 4.979 4.660 -0.095 0.000 0.391 141 W C 1.052 177.595 176.519 0.040 0.000 1.054 141 W CA -0.104 57.257 57.345 0.027 0.000 1.856 141 W CB 0.898 30.373 29.460 0.025 0.000 1.132 141 W HN 0.819 nan 8.180 nan 0.000 0.601 142 G N 1.354 110.292 108.800 0.231 0.000 2.570 142 G HA2 0.023 3.925 3.960 -0.097 0.000 0.276 142 G HA3 0.023 3.925 3.960 -0.097 0.000 0.276 142 G C 0.305 175.281 174.900 0.125 0.000 1.346 142 G CA -0.461 44.740 45.100 0.168 0.000 1.034 142 G HN -0.128 nan 8.290 nan 0.000 0.512 143 N N -0.534 118.227 118.700 0.102 0.000 2.479 143 N HA 0.054 4.735 4.740 -0.097 0.000 0.257 143 N C 1.286 176.839 175.510 0.071 0.000 1.232 143 N CA -0.138 52.960 53.050 0.081 0.000 0.920 143 N CB 1.437 39.966 38.487 0.070 0.000 1.105 143 N HN 0.295 nan 8.380 nan 0.000 0.444 144 L N 0.420 121.679 121.223 0.060 0.000 2.509 144 L HA 0.136 4.418 4.340 -0.097 0.000 0.222 144 L C 0.356 177.254 176.870 0.046 0.000 1.123 144 L CA 0.840 55.711 54.840 0.051 0.000 0.856 144 L CB -0.017 42.069 42.059 0.045 0.000 0.985 144 L HN 0.356 nan 8.230 nan 0.000 0.456 145 K N -0.593 119.835 120.400 0.046 0.000 2.551 145 K HA 0.250 4.512 4.320 -0.097 0.000 0.269 145 K C -0.631 175.995 176.600 0.042 0.000 0.949 145 K CA -0.660 55.651 56.287 0.040 0.000 0.849 145 K CB 2.589 35.110 32.500 0.034 0.000 1.411 145 K HN -0.149 nan 8.250 nan 0.000 0.432 151 Q N 1.257 121.088 119.800 0.051 0.000 2.365 151 Q HA 0.570 4.852 4.340 -0.097 0.000 0.269 151 Q C -2.587 173.454 176.000 0.068 0.000 1.061 151 Q CA -1.818 54.026 55.803 0.069 0.000 0.816 151 Q CB 3.174 31.953 28.738 0.070 0.000 1.325 151 Q HN 0.203 nan 8.270 nan 0.000 0.446 152 P HA 0.064 nan 4.420 nan 0.000 0.276 152 P C -0.177 177.171 177.300 0.079 0.000 1.252 152 P CA -0.350 62.796 63.100 0.078 0.000 0.802 152 P CB 1.321 33.074 31.700 0.087 0.000 1.035 153 S N -0.382 115.345 115.700 0.046 0.000 2.470 153 S HA 0.128 4.539 4.470 -0.097 0.000 0.225 153 S C 0.804 175.419 174.600 0.025 0.000 1.006 153 S CA 0.197 58.413 58.200 0.027 0.000 0.934 153 S CB -0.149 63.056 63.200 0.009 0.000 0.778 153 S HN 0.312 nan 8.310 nan 0.000 0.517 154 V N 1.304 121.232 119.914 0.023 0.000 2.971 154 V HA 0.431 4.493 4.120 -0.097 0.000 0.309 154 V C -0.720 175.334 176.094 -0.067 0.000 1.130 154 V CA -1.255 60.977 62.300 -0.113 0.000 0.964 154 V CB 2.108 33.768 31.823 -0.271 0.000 1.029 154 V HN 0.436 nan 8.190 nan 0.000 0.427 155 L N 4.734 125.841 121.223 -0.193 0.000 2.678 155 L HA 0.059 4.340 4.340 -0.097 0.000 0.285 155 L C 0.176 176.861 176.870 -0.309 0.000 1.233 155 L CA 1.208 55.723 54.840 -0.541 0.000 0.920 155 L CB 0.162 41.882 42.059 -0.564 0.000 1.176 155 L HN 0.630 nan 8.230 nan 0.000 0.495 156 Q N 3.765 123.390 119.800 -0.292 0.000 2.215 156 Q HA 0.617 4.899 4.340 -0.097 0.000 0.256 156 Q C -1.056 174.860 176.000 -0.140 0.000 0.972 156 Q CA -0.586 55.131 55.803 -0.143 0.000 0.889 156 Q CB 2.322 31.018 28.738 -0.069 0.000 1.281 156 Q HN 0.557 nan 8.270 nan 0.000 0.456 157 V N 0.938 120.808 119.914 -0.074 0.000 2.841 157 V HA 0.720 4.782 4.120 -0.097 0.000 0.310 157 V C -1.539 174.551 176.094 -0.006 0.000 1.090 157 V CA -0.652 61.614 62.300 -0.058 0.000 0.930 157 V CB 2.273 34.054 31.823 -0.070 0.000 1.014 157 V HN 0.522 nan 8.190 nan 0.000 0.425 158 V N 6.313 126.237 119.914 0.016 0.000 2.932 158 V HA 0.673 4.735 4.120 -0.097 0.000 0.307 158 V C -1.231 174.895 176.094 0.054 0.000 1.147 158 V CA -0.666 61.669 62.300 0.057 0.000 0.951 158 V CB 2.673 34.551 31.823 0.093 0.000 1.031 158 V HN 0.985 nan 8.190 nan 0.000 0.426 159 N N 6.000 124.746 118.700 0.077 0.000 2.400 159 N HA 0.737 5.419 4.740 -0.097 0.000 0.288 159 N C -1.226 174.331 175.510 0.078 0.000 1.024 159 N CA -0.218 52.863 53.050 0.051 0.000 0.894 159 N CB 2.023 40.550 38.487 0.066 0.000 1.173 159 N HN 0.576 nan 8.380 nan 0.000 0.487 160 L N 2.127 123.351 121.223 0.003 0.000 2.422 160 L HA 0.553 4.835 4.340 -0.097 0.000 0.264 160 L C -2.484 174.336 176.870 -0.084 0.000 0.984 160 L CA -1.912 52.868 54.840 -0.100 0.000 0.819 160 L CB 3.142 45.232 42.059 0.052 0.000 1.330 160 L HN 0.261 nan 8.230 nan 0.000 0.410 161 P HA 0.230 nan 4.420 nan 0.000 0.282 161 P C -0.622 176.658 177.300 -0.033 0.000 1.249 161 P CA -0.418 62.621 63.100 -0.102 0.000 0.806 161 P CB 0.942 32.549 31.700 -0.155 0.000 0.984 162 I N 2.187 122.768 120.570 0.018 0.000 2.752 162 I HA 0.062 4.174 4.170 -0.097 0.000 0.287 162 I C 0.664 176.717 176.117 -0.106 0.000 1.188 162 I CA -0.029 61.239 61.300 -0.054 0.000 1.427 162 I CB 0.191 38.113 38.000 -0.131 0.000 1.365 162 I HN 0.087 nan 8.210 nan 0.000 0.585 163 V N 5.248 125.065 119.914 -0.163 0.000 2.581 163 V HA 0.196 4.258 4.120 -0.097 0.000 0.303 163 V C -0.014 175.956 176.094 -0.205 0.000 1.041 163 V CA -0.964 61.189 62.300 -0.246 0.000 0.907 163 V CB 1.871 33.384 31.823 -0.517 0.000 0.994 163 V HN 0.682 nan 8.190 nan 0.000 0.442 164 E N 2.257 122.356 120.200 -0.169 0.000 2.568 164 E HA -0.033 4.259 4.350 -0.097 0.000 0.262 164 E C 1.102 177.637 176.600 -0.109 0.000 0.961 164 E CA 0.283 56.613 56.400 -0.117 0.000 0.945 164 E CB 0.263 29.911 29.700 -0.087 0.000 0.924 164 E HN 0.532 nan 8.360 nan 0.000 0.467 165 R N 4.094 124.560 120.500 -0.057 0.000 2.091 165 R HA -0.132 4.149 4.340 -0.097 0.000 0.238 165 R C -0.888 175.417 176.300 0.008 0.000 1.136 165 R CA 1.544 57.638 56.100 -0.010 0.000 0.959 165 R CB -0.754 29.555 30.300 0.016 0.000 0.856 165 R HN 0.466 nan 8.270 nan 0.000 0.437 166 P HA -0.073 nan 4.420 nan 0.000 0.216 166 P C 1.219 178.530 177.300 0.017 0.000 1.153 166 P CA 0.904 64.014 63.100 0.016 0.000 0.844 166 P CB 0.065 31.770 31.700 0.008 0.000 0.787 167 V N -0.296 119.603 119.914 -0.026 0.000 2.332 167 V HA -0.308 3.754 4.120 -0.097 0.000 0.248 167 V C 2.504 178.572 176.094 -0.043 0.000 1.055 167 V CA 2.078 64.350 62.300 -0.047 0.000 1.038 167 V CB -1.638 30.095 31.823 -0.150 0.000 0.651 167 V HN 0.208 nan 8.190 nan 0.000 0.450 168 c N -0.295 118.249 118.600 -0.093 0.000 2.432 168 c HA -0.165 4.347 4.570 -0.097 0.000 0.277 168 c C 2.782 177.039 174.090 0.279 0.000 1.249 168 c CA 1.071 57.423 56.329 0.037 0.000 1.725 168 c CB -0.962 41.536 42.510 -0.019 0.000 2.028 168 c HN 0.526 nan 8.230 nan 0.000 0.477 169 K N 0.747 121.259 120.400 0.186 0.000 2.057 169 K HA -0.112 4.150 4.320 -0.097 0.000 0.207 169 K C 1.312 178.005 176.600 0.155 0.000 1.049 169 K CA 1.440 57.831 56.287 0.174 0.000 0.931 169 K CB -0.204 32.363 32.500 0.112 0.000 0.714 169 K HN 0.398 nan 8.250 nan 0.000 0.440 170 D N -0.430 120.050 120.400 0.133 0.000 2.363 170 D HA -0.052 4.529 4.640 -0.097 0.000 0.226 170 D C 1.288 177.684 176.300 0.160 0.000 1.020 170 D CA 0.675 54.748 54.000 0.121 0.000 0.892 170 D CB 0.174 41.030 40.800 0.094 0.000 0.900 170 D HN 0.194 nan 8.370 nan 0.000 0.531 171 S N -1.778 114.062 115.700 0.234 0.000 2.535 171 S HA 0.083 4.495 4.470 -0.097 0.000 0.214 171 S C 0.895 175.636 174.600 0.236 0.000 0.980 171 S CA -0.198 58.169 58.200 0.277 0.000 0.907 171 S CB 0.656 64.136 63.200 0.468 0.000 0.790 171 S HN 0.058 nan 8.310 nan 0.000 0.510 172 T N 0.106 114.785 114.554 0.208 0.000 2.868 172 T HA 0.494 4.786 4.350 -0.097 0.000 0.306 172 T C -0.102 174.653 174.700 0.090 0.000 1.224 172 T CA -0.799 61.399 62.100 0.164 0.000 1.012 172 T CB 1.647 70.645 68.868 0.217 0.000 1.221 172 T HN 0.136 nan 8.240 nan 0.000 0.499 173 R N 1.341 121.865 120.500 0.041 0.000 2.280 173 R HA 0.346 4.628 4.340 -0.097 0.000 0.195 173 R C 0.454 176.728 176.300 -0.043 0.000 0.935 173 R CA 0.114 56.215 56.100 0.000 0.000 1.033 173 R CB -0.036 30.255 30.300 -0.015 0.000 0.964 173 R HN 0.517 nan 8.270 nan 0.000 0.489 174 I N 1.820 122.343 120.570 -0.078 0.000 2.588 174 I HA -0.009 4.103 4.170 -0.097 0.000 0.283 174 I C 0.805 176.864 176.117 -0.097 0.000 1.119 174 I CA -0.126 61.064 61.300 -0.183 0.000 1.419 174 I CB 0.507 38.230 38.000 -0.462 0.000 1.394 174 I HN -0.034 nan 8.210 nan 0.000 0.562 175 R N 6.480 126.916 120.500 -0.108 0.000 2.399 175 R HA 0.153 4.435 4.340 -0.097 0.000 0.324 175 R C -0.577 175.716 176.300 -0.011 0.000 1.030 175 R CA -0.458 55.611 56.100 -0.051 0.000 0.984 175 R CB 0.130 30.390 30.300 -0.067 0.000 0.961 175 R HN 0.419 nan 8.270 nan 0.000 0.433 176 I N 4.091 124.695 120.570 0.058 0.000 2.474 176 I HA 0.096 4.208 4.170 -0.097 0.000 0.287 176 I C 1.182 177.360 176.117 0.103 0.000 1.048 176 I CA 0.061 61.441 61.300 0.133 0.000 1.383 176 I CB 0.953 39.080 38.000 0.212 0.000 1.412 176 I HN 0.657 nan 8.210 nan 0.000 0.531 177 T N 0.425 115.050 114.554 0.118 0.000 2.905 177 T HA 0.374 4.666 4.350 -0.097 0.000 0.283 177 T C 0.545 175.302 174.700 0.095 0.000 1.031 177 T CA -0.640 61.506 62.100 0.076 0.000 1.002 177 T CB 1.748 70.643 68.868 0.044 0.000 1.200 177 T HN 0.444 nan 8.240 nan 0.000 0.560 178 D N 0.371 120.801 120.400 0.050 0.000 2.347 178 D HA 0.017 4.599 4.640 -0.097 0.000 0.215 178 D C 0.911 177.223 176.300 0.021 0.000 0.976 178 D CA 0.449 54.468 54.000 0.030 0.000 0.884 178 D CB -0.110 40.678 40.800 -0.021 0.000 0.915 178 D HN 0.438 nan 8.370 nan 0.000 0.526 179 N N 0.089 118.823 118.700 0.056 0.000 2.370 179 N HA 0.084 4.766 4.740 -0.097 0.000 0.198 179 N C 0.138 175.781 175.510 0.222 0.000 1.156 179 N CA 0.241 53.347 53.050 0.094 0.000 0.839 179 N CB 0.512 39.019 38.487 0.033 0.000 0.989 179 N HN 0.279 nan 8.380 nan 0.000 0.468 180 M N 0.097 119.854 119.600 0.261 0.000 2.550 180 M HA 0.457 4.879 4.480 -0.097 0.000 0.292 180 M C -1.139 175.355 176.300 0.325 0.000 1.221 180 M CA -1.038 54.414 55.300 0.253 0.000 0.873 180 M CB 2.543 35.317 32.600 0.290 0.000 1.727 180 M HN -0.057 nan 8.290 nan 0.000 0.459 181 F N 0.071 120.081 119.950 0.101 0.000 2.629 181 F HA 0.915 5.384 4.527 -0.097 0.000 0.316 181 F C -0.991 174.670 175.800 -0.231 0.000 1.081 181 F CA -1.456 56.515 58.000 -0.047 0.000 0.954 181 F CB 0.950 39.873 39.000 -0.128 0.000 1.337 181 F HN 0.808 nan 8.300 nan 0.000 0.474 182 c N 1.815 120.265 118.600 -0.251 0.000 2.561 182 c HA 1.004 5.516 4.570 -0.097 0.000 0.319 182 c C -0.580 173.370 174.090 -0.233 0.000 1.198 182 c CA -0.063 55.894 56.329 -0.620 0.000 1.665 182 c CB 0.540 42.251 42.510 -1.332 0.000 2.258 182 c HN 1.460 nan 8.230 nan 0.000 0.493 183 A N 2.551 125.308 122.820 -0.105 0.000 2.422 183 A HA 0.733 4.995 4.320 -0.097 0.000 0.302 183 A C -1.461 176.204 177.584 0.135 0.000 1.041 183 A CA -0.427 51.620 52.037 0.017 0.000 0.708 183 A CB 0.664 19.664 19.000 0.001 0.000 1.257 183 A HN 0.896 nan 8.150 nan 0.000 0.414 184 Y N 1.921 122.346 120.300 0.208 0.000 2.346 184 Y HA 0.194 4.686 4.550 -0.098 0.000 0.330 184 Y C 1.636 177.668 175.900 0.220 0.000 1.178 184 Y CA -0.173 58.032 58.100 0.176 0.000 1.331 184 Y CB 0.992 39.513 38.460 0.102 0.000 1.253 184 Y HN 0.668 nan 8.280 nan 0.000 0.529 185 K N 1.759 122.392 120.400 0.388 0.000 2.362 185 K HA -0.080 4.182 4.320 -0.097 0.000 0.200 185 K C 0.149 176.859 176.600 0.184 0.000 1.046 185 K CA 0.453 56.920 56.287 0.301 0.000 0.952 185 K CB -0.286 32.355 32.500 0.235 0.000 0.753 185 K HN 0.702 nan 8.250 nan 0.000 0.466 186 K N 1.061 121.243 120.400 -0.363 0.000 4.127 186 K HA -0.251 4.011 4.320 -0.097 0.000 0.554 186 K C 0.165 176.520 176.600 -0.408 0.000 2.533 186 K CA 1.130 57.058 56.287 -0.598 0.000 1.971 186 K CB -0.045 31.671 32.500 -1.307 0.000 1.601 186 K HN 0.228 nan 8.250 nan 0.000 0.443 187 R N -0.126 120.280 120.500 -0.158 0.000 3.055 187 R HA 0.771 5.053 4.340 -0.097 0.000 0.231 187 R C -0.091 176.337 176.300 0.214 0.000 1.443 187 R CA -0.634 55.513 56.100 0.078 0.000 1.063 187 R CB 1.798 32.120 30.300 0.037 0.000 1.514 187 R HN 0.847 nan 8.270 nan 0.000 0.510 188 G N 0.691 109.599 108.800 0.181 0.000 2.453 188 G HA2 0.215 4.117 3.960 -0.097 0.000 0.665 188 G HA3 0.215 4.117 3.960 -0.097 0.000 0.665 188 G C -1.977 173.020 174.900 0.162 0.000 1.411 188 G CA -0.622 44.582 45.100 0.173 0.000 0.889 188 G HN 0.596 nan 8.290 nan 0.000 0.651 189 D N -0.573 119.906 120.400 0.133 0.000 2.728 189 D HA 0.731 5.313 4.640 -0.097 0.000 0.249 189 D C 0.394 176.767 176.300 0.121 0.000 1.225 189 D CA 0.709 54.785 54.000 0.128 0.000 0.748 189 D CB 1.460 42.312 40.800 0.086 0.000 1.326 189 D HN 1.307 nan 8.370 nan 0.000 0.426 190 A N 0.320 123.217 122.820 0.129 0.000 2.310 190 A HA 0.666 4.928 4.320 -0.097 0.000 0.260 190 A C 0.263 177.896 177.584 0.081 0.000 1.112 190 A CA 0.013 52.116 52.037 0.110 0.000 0.804 190 A CB 0.451 19.517 19.000 0.110 0.000 1.081 190 A HN 0.720 nan 8.150 nan 0.000 0.499 191 c N -1.488 117.163 118.600 0.086 0.000 3.258 191 c HA 0.543 5.055 4.570 -0.097 0.000 0.376 191 c C -0.169 173.979 174.090 0.096 0.000 1.869 191 c CA -0.478 55.900 56.329 0.082 0.000 1.189 191 c CB 0.661 43.216 42.510 0.076 0.000 2.230 191 c HN 1.024 nan 8.230 nan 0.000 0.432 192 E N 0.014 120.270 120.200 0.092 0.000 2.414 192 E HA 0.387 4.679 4.350 -0.097 0.000 0.263 192 E C 0.981 177.650 176.600 0.115 0.000 1.000 192 E CA 1.372 57.833 56.400 0.102 0.000 0.914 192 E CB 0.258 30.008 29.700 0.083 0.000 0.948 192 E HN 1.405 nan 8.360 nan 0.000 0.444 193 G N 4.456 113.335 108.800 0.132 0.000 2.234 193 G HA2 -0.248 3.653 3.960 -0.097 0.000 0.235 193 G HA3 -0.248 3.653 3.960 -0.097 0.000 0.235 193 G C 0.641 175.646 174.900 0.175 0.000 0.997 193 G CA 0.323 45.511 45.100 0.147 0.000 0.623 193 G HN 0.677 nan 8.290 nan 0.000 0.514 194 D N 0.834 121.329 120.400 0.159 0.000 2.271 194 D HA 0.179 4.761 4.640 -0.097 0.000 0.206 194 D C 1.478 177.875 176.300 0.161 0.000 0.967 194 D CA 0.829 54.923 54.000 0.157 0.000 0.867 194 D CB -0.098 40.781 40.800 0.131 0.000 0.960 194 D HN 0.336 nan 8.370 nan 0.000 0.509 195 S N -0.389 115.413 115.700 0.170 0.000 3.116 195 S HA 0.105 4.516 4.470 -0.097 0.000 0.373 195 S C 1.531 176.197 174.600 0.110 0.000 1.193 195 S CA 1.146 59.454 58.200 0.181 0.000 0.972 195 S CB 0.244 63.591 63.200 0.245 0.000 0.671 195 S HN 0.551 nan 8.310 nan 0.000 0.488 196 G N 2.298 111.155 108.800 0.094 0.000 2.199 196 G HA2 -0.196 3.706 3.960 -0.097 0.000 0.254 196 G HA3 -0.196 3.706 3.960 -0.097 0.000 0.254 196 G C 0.415 175.402 174.900 0.145 0.000 0.982 196 G CA 0.202 45.347 45.100 0.075 0.000 0.632 196 G HN 1.187 nan 8.290 nan 0.000 0.529 197 G N 0.431 109.334 108.800 0.172 0.000 2.616 197 G HA2 0.629 4.531 3.960 -0.097 0.000 0.268 197 G HA3 0.629 4.531 3.960 -0.097 0.000 0.268 197 G C -2.188 172.850 174.900 0.229 0.000 1.213 197 G CA -0.490 44.724 45.100 0.190 0.000 0.926 197 G HN 0.288 nan 8.290 nan 0.000 0.523 198 P HA 0.250 nan 4.420 nan 0.000 0.290 198 P C -1.351 176.115 177.300 0.277 0.000 1.276 198 P CA -0.402 62.842 63.100 0.240 0.000 0.808 198 P CB 1.335 33.161 31.700 0.209 0.000 0.966 199 F N 5.575 125.606 119.950 0.136 0.000 2.385 199 F HA 0.395 4.864 4.527 -0.097 0.000 0.360 199 F C -0.465 175.389 175.800 0.090 0.000 1.122 199 F CA -0.574 57.461 58.000 0.057 0.000 1.090 199 F CB 0.785 39.705 39.000 -0.133 0.000 1.150 199 F HN 0.171 nan 8.300 nan 0.000 0.472 200 V N 4.475 124.290 119.914 -0.166 0.000 2.960 200 V HA 0.718 4.779 4.120 -0.097 0.000 0.315 200 V C -0.714 175.379 176.094 -0.001 0.000 1.087 200 V CA -0.994 61.324 62.300 0.031 0.000 0.982 200 V CB 2.057 33.963 31.823 0.137 0.000 1.039 200 V HN 0.847 nan 8.190 nan 0.000 0.437 201 M N 2.382 122.062 119.600 0.133 0.000 2.518 201 M HA 0.541 4.962 4.480 -0.097 0.000 0.300 201 M C -0.809 175.427 176.300 -0.106 0.000 1.175 201 M CA -0.585 54.731 55.300 0.027 0.000 0.890 201 M CB 2.739 35.337 32.600 -0.003 0.000 1.710 201 M HN 0.781 nan 8.290 nan 0.000 0.453 202 K N 1.256 121.337 120.400 -0.531 0.000 2.264 202 K HA 0.330 4.592 4.320 -0.097 0.000 0.277 202 K C 0.309 176.678 176.600 -0.385 0.000 1.067 202 K CA -0.146 55.617 56.287 -0.873 0.000 0.900 202 K CB 1.354 32.969 32.500 -1.476 0.000 1.124 202 K HN 0.750 nan 8.250 nan 0.000 0.469 203 S N 3.943 119.544 115.700 -0.165 0.000 2.138 203 S HA -0.205 4.207 4.470 -0.097 0.000 0.186 203 S C 0.885 175.403 174.600 -0.137 0.000 1.409 203 S CA 1.438 59.591 58.200 -0.078 0.000 2.447 203 S CB -0.407 62.856 63.200 0.105 0.000 0.289 203 S HN 1.048 nan 8.310 nan 0.000 0.349 204 N N 0.790 119.485 118.700 -0.008 0.000 2.178 204 N HA -0.371 4.311 4.740 -0.097 0.000 0.229 204 N C -0.310 175.187 175.510 -0.021 0.000 1.390 204 N CA 1.103 54.155 53.050 0.004 0.000 0.820 204 N CB -1.549 36.966 38.487 0.046 0.000 1.303 204 N HN 0.633 nan 8.380 nan 0.000 0.628 205 N N -0.936 117.726 118.700 -0.063 0.000 2.714 205 N HA -0.169 4.513 4.740 -0.097 0.000 0.250 205 N C -0.727 174.687 175.510 -0.160 0.000 1.117 205 N CA 1.309 54.283 53.050 -0.126 0.000 0.719 205 N CB -0.935 37.503 38.487 -0.082 0.000 1.081 205 N HN 0.644 nan 8.380 nan 0.000 0.557 206 R N -0.977 119.437 120.500 -0.144 0.000 2.536 206 R HA 0.357 4.639 4.340 -0.097 0.000 0.279 206 R C -0.145 175.935 176.300 -0.366 0.000 1.001 206 R CA -0.515 55.454 56.100 -0.219 0.000 1.027 206 R CB 0.681 30.796 30.300 -0.309 0.000 1.096 206 R HN 0.054 nan 8.270 nan 0.000 0.502 207 W N 1.689 122.818 121.300 -0.285 0.000 2.316 207 W HA 0.261 4.866 4.660 -0.090 0.000 0.311 207 W C -0.526 175.640 176.519 -0.588 0.000 1.217 207 W CA 0.040 57.189 57.345 -0.326 0.000 1.199 207 W CB 0.517 29.763 29.460 -0.357 0.000 1.202 207 W HN 0.393 nan 8.180 nan 0.000 0.528 208 Y N 1.387 121.664 120.300 -0.038 0.000 2.393 208 Y HA 0.211 4.703 4.550 -0.096 0.000 0.341 208 Y C 0.204 176.073 175.900 -0.052 0.000 0.988 208 Y CA -1.338 56.718 58.100 -0.074 0.000 1.078 208 Y CB 1.750 40.178 38.460 -0.054 0.000 1.203 208 Y HN 0.307 nan 8.280 nan 0.000 0.453 209 Q N 3.534 123.379 119.800 0.074 0.000 2.361 209 Q HA 0.177 4.459 4.340 -0.097 0.000 0.250 209 Q C 0.075 176.201 176.000 0.211 0.000 1.023 209 Q CA -0.329 55.537 55.803 0.105 0.000 0.915 209 Q CB 0.611 29.375 28.738 0.044 0.000 1.238 209 Q HN 0.766 nan 8.270 nan 0.000 0.451 210 M N 2.025 121.792 119.600 0.279 0.000 2.466 210 M HA 0.262 4.684 4.480 -0.097 0.000 0.265 210 M C 0.769 177.283 176.300 0.356 0.000 1.122 210 M CA 0.593 56.045 55.300 0.253 0.000 1.157 210 M CB -0.061 32.652 32.600 0.189 0.000 1.352 210 M HN 0.563 nan 8.290 nan 0.000 0.464 211 G N 0.259 109.340 108.800 0.468 0.000 2.642 211 G HA2 0.723 4.625 3.960 -0.097 0.000 0.293 211 G HA3 0.723 4.625 3.960 -0.097 0.000 0.293 211 G C -1.381 173.718 174.900 0.331 0.000 1.341 211 G CA -0.585 44.736 45.100 0.368 0.000 0.916 211 G HN 0.128 nan 8.290 nan 0.000 0.474 212 I N 0.856 121.588 120.570 0.269 0.000 2.406 212 I HA 0.231 4.343 4.170 -0.097 0.000 0.290 212 I C 0.111 176.382 176.117 0.257 0.000 0.999 212 I CA -1.048 60.408 61.300 0.260 0.000 1.124 212 I CB 2.252 40.368 38.000 0.193 0.000 1.289 212 I HN 0.109 nan 8.210 nan 0.000 0.441 213 V N 5.399 125.480 119.914 0.278 0.000 2.506 213 V HA -0.078 3.984 4.120 -0.097 0.000 0.296 213 V C 0.915 177.051 176.094 0.070 0.000 1.004 213 V CA 0.787 63.133 62.300 0.076 0.000 1.150 213 V CB 0.461 32.371 31.823 0.146 0.000 0.911 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.335 120.995 115.700 -0.066 0.000 2.942 214 S HA 0.337 4.749 4.470 -0.097 0.000 0.220 214 S C -0.012 174.724 174.600 0.226 0.000 0.945 214 S CA -0.025 58.285 58.200 0.184 0.000 0.851 214 S CB 0.546 63.846 63.200 0.167 0.000 0.820 214 S HN 0.880 nan 8.310 nan 0.000 0.624 215 W N 0.063 121.314 121.300 -0.082 0.000 3.137 215 W HA 0.657 5.258 4.660 -0.098 0.000 0.324 215 W C -0.652 175.862 176.519 -0.009 0.000 1.253 215 W CA -0.754 56.540 57.345 -0.086 0.000 1.183 215 W CB 0.429 29.812 29.460 -0.130 0.000 1.424 215 W HN 0.476 nan 8.180 nan 0.000 0.566 216 G N 0.634 109.641 108.800 0.345 0.000 2.660 216 G HA2 0.549 4.451 3.960 -0.097 0.000 0.290 216 G HA3 0.549 4.451 3.960 -0.097 0.000 0.290 216 G C -1.895 173.193 174.900 0.313 0.000 1.432 216 G CA -0.840 44.420 45.100 0.267 0.000 0.807 216 G HN 0.506 nan 8.290 nan 0.000 0.485 220 c N 1.140 119.766 118.600 0.044 0.000 2.955 220 c HA 0.762 5.274 4.570 -0.097 0.000 0.229 220 c C 0.082 174.193 174.090 0.035 0.000 1.842 220 c CA -0.698 55.657 56.329 0.044 0.000 1.539 220 c CB -1.546 40.994 42.510 0.051 0.000 2.869 220 c HN 0.557 nan 8.230 nan 0.000 0.503 221 R N 0.291 120.783 120.500 -0.014 0.000 2.858 221 R HA 0.139 4.420 4.340 -0.097 0.000 0.252 221 R C -2.073 174.189 176.300 -0.063 0.000 1.063 221 R CA -0.467 55.619 56.100 -0.023 0.000 0.955 221 R CB 0.821 31.113 30.300 -0.013 0.000 1.259 221 R HN 0.266 nan 8.270 nan 0.000 0.477 222 D N 0.181 120.555 120.400 -0.045 0.000 2.424 222 D HA 0.337 4.918 4.640 -0.097 0.000 0.244 222 D C 1.319 177.564 176.300 -0.092 0.000 1.134 222 D CA 1.856 55.819 54.000 -0.061 0.000 0.881 222 D CB 0.521 41.309 40.800 -0.019 0.000 1.191 222 D HN 0.749 nan 8.370 nan 0.000 0.445 223 G N 1.051 109.754 108.800 -0.161 0.000 2.162 223 G HA2 -0.270 3.632 3.960 -0.097 0.000 0.260 223 G HA3 -0.270 3.632 3.960 -0.097 0.000 0.260 223 G C 0.241 174.980 174.900 -0.269 0.000 0.976 223 G CA 0.121 45.131 45.100 -0.149 0.000 0.655 223 G HN 0.385 nan 8.290 nan 0.000 0.533 224 K N -0.704 119.453 120.400 -0.405 0.000 2.221 224 K HA 0.755 5.016 4.320 -0.097 0.000 0.243 224 K C -0.824 175.371 176.600 -0.676 0.000 0.968 224 K CA -0.622 55.476 56.287 -0.315 0.000 0.846 224 K CB 1.677 34.130 32.500 -0.078 0.000 1.141 224 K HN 0.198 nan 8.250 nan 0.000 0.434 225 Y N -1.512 118.814 120.300 0.044 0.000 2.576 225 Y HA 0.409 4.901 4.550 -0.097 0.000 0.346 225 Y C 0.751 176.526 175.900 -0.209 0.000 1.018 225 Y CA -1.127 56.903 58.100 -0.116 0.000 1.050 225 Y CB 1.969 40.260 38.460 -0.282 0.000 1.280 225 Y HN 0.689 nan 8.280 nan 0.000 0.474 226 G N 1.046 109.780 108.800 -0.111 0.000 2.415 226 G HA2 0.473 4.375 3.960 -0.097 0.000 0.269 226 G HA3 0.473 4.375 3.960 -0.097 0.000 0.269 226 G C -1.503 172.949 174.900 -0.747 0.000 1.209 226 G CA -0.107 44.800 45.100 -0.322 0.000 0.835 226 G HN 0.316 nan 8.290 nan 0.000 0.534 227 F N 0.381 119.748 119.950 -0.971 0.000 2.480 227 F HA 0.573 5.042 4.527 -0.097 0.000 0.329 227 F C -0.493 174.636 175.800 -1.119 0.000 1.091 227 F CA -0.485 56.881 58.000 -1.057 0.000 0.972 227 F CB 2.226 40.191 39.000 -1.724 0.000 1.150 227 F HN 0.341 nan 8.300 nan 0.000 0.467 228 Y N -0.025 119.874 120.300 -0.669 0.000 2.442 228 Y HA 0.366 4.857 4.550 -0.098 0.000 0.344 228 Y C 0.098 175.719 175.900 -0.466 0.000 0.976 228 Y CA -1.390 56.310 58.100 -0.667 0.000 1.040 228 Y CB 1.806 39.505 38.460 -1.268 0.000 1.228 228 Y HN 0.433 nan 8.280 nan 0.000 0.451 229 T N 2.905 117.447 114.554 -0.021 0.000 2.871 229 T HA -0.086 4.206 4.350 -0.097 0.000 0.296 229 T C -0.095 174.720 174.700 0.192 0.000 0.998 229 T CA 0.124 62.289 62.100 0.108 0.000 1.162 229 T CB -0.200 68.756 68.868 0.147 0.000 0.947 229 T HN 0.470 nan 8.240 nan 0.000 0.536 230 H N 4.313 123.502 119.070 0.199 0.000 3.157 230 H HA 0.154 4.652 4.556 -0.096 0.000 0.260 230 H C 0.957 176.432 175.328 0.245 0.000 1.232 230 H CA -0.426 55.820 56.048 0.329 0.000 1.488 230 H CB 0.039 29.969 29.762 0.280 0.000 1.548 230 H HN 0.402 nan 8.280 nan 0.000 0.487 231 V N 5.968 126.106 119.914 0.373 0.000 2.343 231 V HA -0.265 3.797 4.120 -0.097 0.000 0.247 231 V C 2.179 178.467 176.094 0.322 0.000 1.051 231 V CA 1.622 64.111 62.300 0.315 0.000 1.036 231 V CB -0.834 31.152 31.823 0.273 0.000 0.654 231 V HN 0.572 nan 8.190 nan 0.000 0.451 232 F N 1.292 121.435 119.950 0.322 0.000 2.171 232 F HA -0.127 4.341 4.527 -0.098 0.000 0.300 232 F C 2.532 178.464 175.800 0.220 0.000 1.090 232 F CA 1.487 59.640 58.000 0.255 0.000 1.293 232 F CB -0.314 38.821 39.000 0.225 0.000 1.013 232 F HN -0.022 nan 8.300 nan 0.000 0.486 233 R N 0.297 120.792 120.500 -0.009 0.000 2.152 233 R HA -0.063 4.218 4.340 -0.097 0.000 0.232 233 R C 1.609 177.818 176.300 -0.151 0.000 1.117 233 R CA 1.131 57.087 56.100 -0.241 0.000 0.981 233 R CB -0.728 29.425 30.300 -0.244 0.000 0.870 233 R HN 0.373 nan 8.270 nan 0.000 0.451 234 L N -0.047 121.173 121.223 -0.005 0.000 2.910 234 L HA 0.202 4.484 4.340 -0.097 0.000 0.252 234 L C 1.934 178.905 176.870 0.169 0.000 1.195 234 L CA -0.075 54.838 54.840 0.121 0.000 1.003 234 L CB 0.209 42.383 42.059 0.192 0.000 1.328 234 L HN -0.077 nan 8.230 nan 0.000 0.540 235 K N 0.611 121.004 120.400 -0.011 0.000 2.217 235 K HA -0.139 4.123 4.320 -0.097 0.000 0.202 235 K C 1.726 178.323 176.600 -0.005 0.000 1.051 235 K CA 0.958 57.249 56.287 0.006 0.000 0.952 235 K CB 0.344 32.819 32.500 -0.043 0.000 0.736 235 K HN 0.039 nan 8.250 nan 0.000 0.453 236 K N -0.141 120.244 120.400 -0.024 0.000 2.097 236 K HA -0.169 4.093 4.320 -0.097 0.000 0.206 236 K C 1.361 177.989 176.600 0.046 0.000 1.049 236 K CA 1.324 57.610 56.287 -0.001 0.000 0.933 236 K CB -0.448 32.051 32.500 -0.001 0.000 0.717 236 K HN 0.316 nan 8.250 nan 0.000 0.442 237 W N 0.996 122.276 121.300 -0.033 0.000 2.381 237 W HA -0.060 4.541 4.660 -0.098 0.000 0.301 237 W C 1.385 177.863 176.519 -0.069 0.000 1.205 237 W CA 1.243 58.565 57.345 -0.040 0.000 1.285 237 W CB -0.195 29.274 29.460 0.016 0.000 1.133 237 W HN -0.042 nan 8.180 nan 0.000 0.521 238 I N 0.484 120.970 120.570 -0.141 0.000 2.127 238 I HA -0.373 3.738 4.170 -0.097 0.000 0.241 238 I C 2.713 178.555 176.117 -0.458 0.000 1.075 238 I CA 1.403 62.471 61.300 -0.388 0.000 1.334 238 I CB -0.871 37.075 38.000 -0.090 0.000 1.040 238 I HN 0.018 nan 8.210 nan 0.000 0.405 239 Q N 0.922 120.559 119.800 -0.272 0.000 2.061 239 Q HA -0.257 4.025 4.340 -0.097 0.000 0.204 239 Q C 2.139 177.955 176.000 -0.306 0.000 0.984 239 Q CA 1.713 57.368 55.803 -0.246 0.000 0.846 239 Q CB -0.412 28.245 28.738 -0.134 0.000 0.902 239 Q HN 0.431 nan 8.270 nan 0.000 0.421 240 K N -0.166 120.055 120.400 -0.299 0.000 2.020 240 K HA -0.160 4.102 4.320 -0.097 0.000 0.212 240 K C 2.045 178.393 176.600 -0.419 0.000 1.050 240 K CA 1.751 57.854 56.287 -0.306 0.000 0.929 240 K CB -0.118 32.243 32.500 -0.232 0.000 0.714 240 K HN 0.029 nan 8.250 nan 0.000 0.443 241 V N 1.228 120.779 119.914 -0.606 0.000 2.343 241 V HA -0.257 3.805 4.120 -0.097 0.000 0.247 241 V C 2.295 178.076 176.094 -0.521 0.000 1.051 241 V CA 1.886 63.845 62.300 -0.568 0.000 1.036 241 V CB -0.305 30.930 31.823 -0.980 0.000 0.654 241 V HN 0.353 nan 8.190 nan 0.000 0.451 242 I N 1.078 121.226 120.570 -0.704 0.000 2.286 242 I HA -0.188 3.923 4.170 -0.097 0.000 0.245 242 I C 1.862 177.782 176.117 -0.327 0.000 1.104 242 I CA 1.885 62.724 61.300 -0.768 0.000 1.397 242 I CB -0.300 37.194 38.000 -0.844 0.000 1.072 242 I HN 0.546 nan 8.210 nan 0.000 0.417 243 D N -0.912 119.316 120.400 -0.288 0.000 2.340 243 D HA -0.121 4.461 4.640 -0.097 0.000 0.217 243 D C 1.702 177.869 176.300 -0.222 0.000 1.081 243 D CA 0.055 53.946 54.000 -0.183 0.000 0.842 243 D CB -0.122 40.590 40.800 -0.147 0.000 0.934 243 D HN 0.330 nan 8.370 nan 0.000 0.511 244 Q N -0.825 118.758 119.800 -0.361 0.000 2.259 244 Q HA 0.117 4.398 4.340 -0.097 0.000 0.201 244 Q C -0.265 175.383 176.000 -0.586 0.000 0.938 244 Q CA 0.505 55.961 55.803 -0.578 0.000 0.872 244 Q CB 0.289 28.458 28.738 -0.947 0.000 0.971 244 Q HN 0.263 nan 8.270 nan 0.000 0.494 245 F N 0.000 119.918 119.950 -0.053 0.000 2.286 245 F HA 0.000 4.469 4.527 -0.097 0.000 0.279 245 F CA 0.000 58.049 58.000 0.082 0.000 1.383 245 F CB 0.000 39.057 39.000 0.096 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574