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 1htz_1_E DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.265 175.328 -0.105 0.000 0.993 26 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 26 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 27 P HA -0.202 nan 4.420 nan 0.000 0.217 27 P C 1.010 178.231 177.300 -0.131 0.000 1.151 27 P CA 1.237 64.183 63.100 -0.257 0.000 0.849 27 P CB 0.443 31.941 31.700 -0.337 0.000 0.787 28 E N -0.779 119.422 120.200 0.002 0.000 2.268 28 E HA -0.067 4.283 4.350 0.000 0.000 0.195 28 E C 1.931 178.496 176.600 -0.059 0.000 0.995 28 E CA 1.083 57.446 56.400 -0.062 0.000 0.836 28 E CB -0.839 28.666 29.700 -0.324 0.000 0.763 28 E HN 0.335 nan 8.360 nan 0.000 0.491 29 T N 1.255 115.790 114.554 -0.032 0.000 2.894 29 T HA 0.043 4.393 4.350 0.000 0.000 0.258 29 T C 2.113 176.657 174.700 -0.259 0.000 1.043 29 T CA 0.230 62.261 62.100 -0.115 0.000 1.141 29 T CB -0.072 68.752 68.868 -0.074 0.000 0.873 29 T HN 0.082 nan 8.240 nan 0.000 0.449 30 L N 1.011 122.096 121.223 -0.230 0.000 2.042 30 L HA -0.124 4.216 4.340 0.000 0.000 0.210 30 L C 2.621 179.299 176.870 -0.319 0.000 1.076 30 L CA 1.045 55.703 54.840 -0.303 0.000 0.749 30 L CB -0.651 41.294 42.059 -0.191 0.000 0.893 30 L HN 0.158 nan 8.230 nan 0.000 0.432 31 V N -0.089 119.698 119.914 -0.211 0.000 2.343 31 V HA -0.291 3.829 4.120 0.000 0.000 0.247 31 V C 2.525 178.512 176.094 -0.179 0.000 1.051 31 V CA 1.910 64.105 62.300 -0.174 0.000 1.036 31 V CB -0.489 31.268 31.823 -0.109 0.000 0.654 31 V HN 0.379 nan 8.190 nan 0.000 0.451 32 K N 0.378 120.675 120.400 -0.171 0.000 2.148 32 K HA -0.095 4.225 4.320 0.000 0.000 0.204 32 K C 1.819 178.302 176.600 -0.196 0.000 1.050 32 K CA 1.507 57.705 56.287 -0.149 0.000 0.942 32 K CB -0.682 31.747 32.500 -0.117 0.000 0.724 32 K HN 0.295 nan 8.250 nan 0.000 0.446 33 V N 1.249 120.981 119.914 -0.304 0.000 2.261 33 V HA -0.248 3.872 4.120 0.000 0.000 0.246 33 V C 2.108 178.027 176.094 -0.291 0.000 1.047 33 V CA 2.106 64.209 62.300 -0.330 0.000 1.015 33 V CB -0.417 31.106 31.823 -0.499 0.000 0.642 33 V HN 0.347 nan 8.190 nan 0.000 0.446 34 K N -0.071 120.090 120.400 -0.399 0.000 2.103 34 K HA -0.258 4.062 4.320 0.000 0.000 0.207 34 K C 1.914 178.435 176.600 -0.131 0.000 1.048 34 K CA 1.907 58.017 56.287 -0.295 0.000 0.930 34 K CB -0.326 31.991 32.500 -0.305 0.000 0.716 34 K HN 0.507 nan 8.250 nan 0.000 0.444 35 D N 0.497 120.822 120.400 -0.124 0.000 2.178 35 D HA -0.088 4.552 4.640 0.000 0.000 0.202 35 D C 1.726 177.997 176.300 -0.048 0.000 0.974 35 D CA 1.044 55.002 54.000 -0.071 0.000 0.841 35 D CB 0.113 40.873 40.800 -0.068 0.000 0.953 35 D HN 0.197 nan 8.370 nan 0.000 0.478 36 A N 0.423 123.208 122.820 -0.060 0.000 1.930 36 A HA -0.148 4.172 4.320 0.000 0.000 0.217 36 A C 2.073 179.661 177.584 0.007 0.000 1.175 36 A CA 1.313 53.334 52.037 -0.027 0.000 0.627 36 A CB -0.547 18.433 19.000 -0.034 0.000 0.815 36 A HN 0.284 nan 8.150 nan 0.000 0.443 37 E N 0.093 120.304 120.200 0.017 0.000 2.085 37 E HA -0.215 4.135 4.350 0.000 0.000 0.194 37 E C 1.424 178.053 176.600 0.047 0.000 0.994 37 E CA 1.346 57.785 56.400 0.065 0.000 0.801 37 E CB -0.262 29.502 29.700 0.107 0.000 0.743 37 E HN 0.577 nan 8.360 nan 0.000 0.453 38 D N 0.638 121.053 120.400 0.024 0.000 2.097 38 D HA -0.147 4.493 4.640 0.000 0.000 0.195 38 D C 2.075 178.385 176.300 0.017 0.000 0.989 38 D CA 0.903 54.915 54.000 0.020 0.000 0.827 38 D CB -0.296 40.508 40.800 0.006 0.000 0.966 38 D HN 0.096 nan 8.370 nan 0.000 0.456 39 Q N -0.168 119.638 119.800 0.010 0.000 2.124 39 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 39 Q C 2.188 178.198 176.000 0.017 0.000 0.977 39 Q CA 0.633 56.441 55.803 0.009 0.000 0.850 39 Q CB -0.228 28.510 28.738 0.001 0.000 0.901 39 Q HN 0.268 nan 8.270 nan 0.000 0.429 40 L N -0.944 120.295 121.223 0.027 0.000 2.249 40 L HA 0.147 4.487 4.340 0.000 0.000 0.207 40 L C 1.133 178.028 176.870 0.042 0.000 1.090 40 L CA 1.441 56.303 54.840 0.036 0.000 0.802 40 L CB -0.799 41.289 42.059 0.049 0.000 0.947 40 L HN 0.404 nan 8.230 nan 0.000 0.453 41 G N -0.355 108.472 108.800 0.045 0.000 2.289 41 G HA2 0.058 4.018 3.960 0.000 0.000 0.280 41 G HA3 0.058 4.018 3.960 0.000 0.000 0.280 41 G C 0.185 175.121 174.900 0.060 0.000 1.089 41 G CA 0.447 45.575 45.100 0.046 0.000 0.939 41 G HN 0.740 nan 8.290 nan 0.000 0.499 42 A N -0.781 122.088 122.820 0.080 0.000 2.602 42 A HA 0.895 5.215 4.320 0.000 0.000 0.290 42 A C -0.016 177.659 177.584 0.151 0.000 1.114 42 A CA -0.721 51.380 52.037 0.107 0.000 0.683 42 A CB 1.086 20.154 19.000 0.114 0.000 1.281 42 A HN 0.528 nan 8.150 nan 0.000 0.416 43 R N -0.230 120.386 120.500 0.194 0.000 2.459 43 R HA 0.600 4.940 4.340 0.000 0.000 0.281 43 R C -1.207 175.336 176.300 0.404 0.000 1.050 43 R CA -0.384 55.883 56.100 0.278 0.000 1.055 43 R CB 1.441 31.875 30.300 0.223 0.000 1.045 43 R HN 0.420 nan 8.270 nan 0.000 0.495 44 V N 1.482 121.650 119.914 0.423 0.000 2.531 44 V HA 0.412 4.532 4.120 0.000 0.000 0.301 44 V C 0.249 176.546 176.094 0.339 0.000 1.034 44 V CA -0.852 61.638 62.300 0.318 0.000 0.865 44 V CB 1.952 33.909 31.823 0.222 0.000 0.995 44 V HN 0.958 nan 8.190 nan 0.000 0.424 45 G N 2.831 111.568 108.800 -0.105 0.000 2.367 45 G HA2 0.607 4.567 3.960 0.000 0.000 0.314 45 G HA3 0.607 4.567 3.960 0.000 0.000 0.314 45 G C -1.664 173.297 174.900 0.101 0.000 1.130 45 G CA -0.325 44.719 45.100 -0.092 0.000 0.864 45 G HN 0.655 nan 8.290 nan 0.000 0.486 46 Y N 1.127 121.477 120.300 0.082 0.000 2.519 46 Y HA 0.685 5.235 4.550 0.000 0.000 0.336 46 Y C -1.215 174.731 175.900 0.076 0.000 1.089 46 Y CA -1.167 56.969 58.100 0.060 0.000 1.025 46 Y CB 2.042 40.560 38.460 0.098 0.000 1.318 46 Y HN 0.641 nan 8.280 nan 0.000 0.452 47 I N 4.294 124.497 120.570 -0.611 0.000 2.753 47 I HA 0.327 4.497 4.170 0.000 0.000 0.291 47 I C -1.973 173.844 176.117 -0.500 0.000 1.425 47 I CA -0.328 60.757 61.300 -0.358 0.000 1.039 47 I CB 2.040 39.969 38.000 -0.118 0.000 1.349 47 I HN 0.761 nan 8.210 nan 0.000 0.430 48 E N 6.639 126.679 120.200 -0.267 0.000 2.176 48 E HA 0.551 4.901 4.350 0.000 0.000 0.267 48 E C -1.592 174.952 176.600 -0.092 0.000 0.893 48 E CA -0.801 55.493 56.400 -0.177 0.000 0.761 48 E CB 2.835 32.484 29.700 -0.085 0.000 1.133 48 E HN 0.244 nan 8.360 nan 0.000 0.409 49 L N 2.346 123.525 121.223 -0.073 0.000 2.362 49 L HA 0.276 4.616 4.340 0.000 0.000 0.271 49 L C -0.671 176.180 176.870 -0.033 0.000 1.002 49 L CA -0.608 54.206 54.840 -0.043 0.000 0.818 49 L CB 1.888 43.929 42.059 -0.030 0.000 1.298 49 L HN 0.466 nan 8.230 nan 0.000 0.420 50 D N 1.488 121.869 120.400 -0.031 0.000 2.383 50 D HA 0.093 4.733 4.640 0.000 0.000 0.252 50 D C 1.011 177.308 176.300 -0.005 0.000 1.166 50 D CA -0.112 53.873 54.000 -0.024 0.000 0.879 50 D CB 0.947 41.731 40.800 -0.027 0.000 1.164 50 D HN 0.445 nan 8.370 nan 0.000 0.462 51 L N 4.731 125.961 121.223 0.012 0.000 2.046 51 L HA -0.133 4.207 4.340 0.000 0.000 0.208 51 L C 1.435 178.304 176.870 -0.002 0.000 1.077 51 L CA 1.731 56.578 54.840 0.012 0.000 0.747 51 L CB -0.589 41.481 42.059 0.020 0.000 0.896 51 L HN 0.512 nan 8.230 nan 0.000 0.432 52 N N -0.973 117.724 118.700 -0.005 0.000 2.197 52 N HA -0.094 4.646 4.740 0.000 0.000 0.184 52 N C 1.919 177.423 175.510 -0.011 0.000 1.030 52 N CA 1.599 54.643 53.050 -0.011 0.000 0.851 52 N CB -0.379 38.100 38.487 -0.012 0.000 1.003 52 N HN 0.530 nan 8.380 nan 0.000 0.430 53 S N -0.703 114.991 115.700 -0.011 0.000 2.425 53 S HA 0.177 4.647 4.470 0.000 0.000 0.225 53 S C 1.614 176.207 174.600 -0.012 0.000 1.024 53 S CA 1.098 59.291 58.200 -0.012 0.000 0.951 53 S CB 0.071 63.263 63.200 -0.012 0.000 0.796 53 S HN 0.454 nan 8.310 nan 0.000 0.498 54 G N 1.476 110.268 108.800 -0.012 0.000 2.175 54 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 54 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 54 G C 0.020 174.912 174.900 -0.014 0.000 0.982 54 G CA 0.276 45.368 45.100 -0.012 0.000 0.641 54 G HN 0.805 nan 8.290 nan 0.000 0.527 55 K N 0.919 121.310 120.400 -0.015 0.000 2.489 55 K HA 0.341 4.661 4.320 0.000 0.000 0.278 55 K C 0.623 177.211 176.600 -0.019 0.000 1.000 55 K CA -0.378 55.899 56.287 -0.016 0.000 1.012 55 K CB 0.057 32.547 32.500 -0.017 0.000 0.903 55 K HN 0.294 nan 8.250 nan 0.000 0.485 56 I N 6.499 127.061 120.570 -0.013 0.000 2.452 56 I HA -0.054 4.116 4.170 0.000 0.000 0.287 56 I C 1.065 177.175 176.117 -0.012 0.000 1.079 56 I CA -0.105 61.188 61.300 -0.011 0.000 1.387 56 I CB 0.676 38.677 38.000 0.002 0.000 1.404 56 I HN 0.660 nan 8.210 nan 0.000 0.522 57 L N 4.536 125.747 121.223 -0.020 0.000 2.408 57 L HA 0.259 4.599 4.340 0.000 0.000 0.215 57 L C 0.395 177.274 176.870 0.015 0.000 1.081 57 L CA 0.478 55.305 54.840 -0.022 0.000 0.840 57 L CB 0.053 42.074 42.059 -0.062 0.000 1.002 57 L HN 0.591 nan 8.230 nan 0.000 0.468 58 E N -0.355 119.873 120.200 0.047 0.000 2.388 58 E HA 0.436 4.786 4.350 0.000 0.000 0.282 58 E C -1.398 175.302 176.600 0.167 0.000 1.026 58 E CA -0.420 56.054 56.400 0.123 0.000 0.820 58 E CB 1.774 31.597 29.700 0.205 0.000 1.226 58 E HN 0.033 nan 8.360 nan 0.000 0.432 59 S N 1.560 117.396 115.700 0.227 0.000 2.567 59 S HA 0.826 5.296 4.470 0.000 0.000 0.270 59 S C -1.615 173.211 174.600 0.377 0.000 1.152 59 S CA -0.894 57.465 58.200 0.266 0.000 0.835 59 S CB 1.109 64.394 63.200 0.141 0.000 1.115 59 S HN 0.566 nan 8.310 nan 0.000 0.459 60 F N 1.693 121.751 119.950 0.180 0.000 2.722 60 F HA 0.561 5.088 4.527 0.000 0.000 0.336 60 F C 0.144 176.045 175.800 0.168 0.000 1.216 60 F CA -0.436 57.653 58.000 0.148 0.000 1.065 60 F CB 1.426 40.508 39.000 0.136 0.000 1.325 60 F HN 0.915 nan 8.300 nan 0.000 0.524 61 R N 3.749 124.054 120.500 -0.325 0.000 3.525 61 R HA -0.156 4.184 4.340 0.000 0.000 0.276 61 R C -2.106 174.244 176.300 0.083 0.000 1.116 61 R CA 0.674 56.679 56.100 -0.158 0.000 0.745 61 R CB -1.385 28.857 30.300 -0.095 0.000 1.185 61 R HN 0.503 nan 8.270 nan 0.000 0.454 62 P HA -0.186 nan 4.420 nan 0.000 0.216 62 P C 0.556 177.918 177.300 0.105 0.000 1.150 62 P CA 1.376 64.535 63.100 0.099 0.000 0.837 62 P CB 0.174 31.915 31.700 0.068 0.000 0.786 63 E N -0.168 120.072 120.200 0.067 0.000 2.479 63 E HA 0.084 4.434 4.350 0.000 0.000 0.193 63 E C 0.554 177.181 176.600 0.045 0.000 1.049 63 E CA 0.147 56.577 56.400 0.050 0.000 0.870 63 E CB -0.028 29.682 29.700 0.016 0.000 0.944 63 E HN 0.526 nan 8.360 nan 0.000 0.492 64 E N 1.246 121.493 120.200 0.077 0.000 2.343 64 E HA 0.228 4.578 4.350 0.000 0.000 0.269 64 E C 0.000 176.585 176.600 -0.025 0.000 1.047 64 E CA -0.260 56.124 56.400 -0.026 0.000 0.874 64 E CB 1.088 30.723 29.700 -0.108 0.000 1.033 64 E HN -0.102 nan 8.360 nan 0.000 0.409 65 R N 1.736 122.096 120.500 -0.234 0.000 2.404 65 R HA 0.447 4.787 4.340 0.000 0.000 0.291 65 R C -0.860 175.145 176.300 -0.491 0.000 1.025 65 R CA -0.200 55.785 56.100 -0.192 0.000 0.991 65 R CB 0.615 30.828 30.300 -0.145 0.000 1.053 65 R HN 0.318 nan 8.270 nan 0.000 0.479 66 F N 1.896 121.747 119.950 -0.166 0.000 2.613 66 F HA 0.379 4.906 4.527 0.000 0.000 0.310 66 F C -2.113 173.511 175.800 -0.295 0.000 1.085 66 F CA -2.660 55.214 58.000 -0.209 0.000 0.945 66 F CB 1.862 40.705 39.000 -0.261 0.000 1.298 66 F HN 0.352 nan 8.300 nan 0.000 0.455 67 P HA 0.203 nan 4.420 nan 0.000 0.276 67 P C 0.141 177.370 177.300 -0.119 0.000 1.230 67 P CA -0.120 62.945 63.100 -0.058 0.000 0.776 67 P CB 1.093 32.793 31.700 -0.000 0.000 0.888 68 M N 2.032 121.577 119.600 -0.093 0.000 2.175 68 M HA -0.103 4.377 4.480 0.000 0.000 0.264 68 M C 1.242 177.662 176.300 0.201 0.000 1.063 68 M CA 1.478 56.790 55.300 0.020 0.000 1.119 68 M CB -0.545 32.126 32.600 0.118 0.000 1.377 68 M HN 0.413 nan 8.290 nan 0.000 0.415 69 M N -1.653 118.041 119.600 0.158 0.000 7.319 69 M HA -0.346 4.134 4.480 0.000 0.000 0.142 69 M C 1.104 177.610 176.300 0.344 0.000 0.480 69 M CA 0.946 56.365 55.300 0.199 0.000 1.311 69 M CB -1.312 31.393 32.600 0.174 0.000 0.421 69 M HN 0.036 nan 8.290 nan 0.000 0.209 70 S N -0.082 115.776 115.700 0.263 0.000 2.493 70 S HA -0.116 4.354 4.470 0.000 0.000 0.243 70 S C 1.562 176.226 174.600 0.107 0.000 0.991 70 S CA 1.750 60.074 58.200 0.206 0.000 0.957 70 S CB -0.740 62.521 63.200 0.102 0.000 0.756 70 S HN 0.786 nan 8.310 nan 0.000 0.521 71 T N 0.198 114.866 114.554 0.189 0.000 3.025 71 T HA -0.110 4.240 4.350 0.000 0.000 0.270 71 T C 1.494 176.273 174.700 0.132 0.000 1.126 71 T CA 0.913 63.102 62.100 0.148 0.000 1.105 71 T CB -0.767 68.251 68.868 0.250 0.000 0.884 71 T HN 0.582 nan 8.240 nan 0.000 0.522 72 F N 1.695 121.693 119.950 0.080 0.000 2.407 72 F HA 0.330 4.857 4.527 0.000 0.000 0.299 72 F C 1.920 177.742 175.800 0.036 0.000 1.097 72 F CA 0.028 58.062 58.000 0.056 0.000 1.422 72 F CB -0.479 38.537 39.000 0.027 0.000 1.067 72 F HN 0.022 nan 8.300 nan 0.000 0.539 73 K N 0.924 120.680 120.400 -1.074 0.000 2.218 73 K HA -0.121 4.199 4.320 0.000 0.000 0.205 73 K C 2.048 178.432 176.600 -0.360 0.000 1.046 73 K CA 1.466 57.218 56.287 -0.891 0.000 0.933 73 K CB -0.460 31.651 32.500 -0.649 0.000 0.728 73 K HN 0.306 nan 8.250 nan 0.000 0.454 74 V N 1.597 121.404 119.914 -0.178 0.000 2.427 74 V HA -0.201 3.919 4.120 0.000 0.000 0.248 74 V C 2.067 178.172 176.094 0.018 0.000 1.051 74 V CA 1.465 63.743 62.300 -0.037 0.000 1.048 74 V CB -0.340 31.499 31.823 0.026 0.000 0.666 74 V HN 0.284 nan 8.190 nan 0.000 0.456 75 L N -0.824 120.424 121.223 0.042 0.000 2.093 75 L HA -0.144 4.196 4.340 0.000 0.000 0.208 75 L C 2.459 179.385 176.870 0.093 0.000 1.085 75 L CA 1.036 55.958 54.840 0.136 0.000 0.755 75 L CB -0.677 41.501 42.059 0.197 0.000 0.904 75 L HN 0.344 nan 8.230 nan 0.000 0.435 76 L N 0.021 121.246 121.223 0.003 0.000 1.989 76 L HA -0.218 4.122 4.340 0.000 0.000 0.211 76 L C 2.479 179.290 176.870 -0.100 0.000 1.071 76 L CA 1.899 56.712 54.840 -0.044 0.000 0.749 76 L CB -0.714 41.280 42.059 -0.108 0.000 0.890 76 L HN 0.231 nan 8.230 nan 0.000 0.431 77 c N 0.202 118.745 118.600 -0.095 0.000 2.432 77 c HA 0.034 4.604 4.570 0.000 0.000 0.282 77 c C 2.726 176.830 174.090 0.023 0.000 1.388 77 c CA 0.409 56.710 56.329 -0.048 0.000 1.777 77 c CB -1.946 40.525 42.510 -0.066 0.000 1.882 77 c HN 0.784 nan 8.230 nan 0.000 0.520 78 G N 0.445 109.261 108.800 0.026 0.000 2.408 78 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 78 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 78 G C 1.846 176.644 174.900 -0.170 0.000 1.150 78 G CA 0.935 46.073 45.100 0.063 0.000 0.776 78 G HN 0.583 nan 8.290 nan 0.000 0.542 79 A N 0.043 122.577 122.820 -0.477 0.000 1.929 79 A HA 0.184 4.504 4.320 0.000 0.000 0.216 79 A C 2.564 179.832 177.584 -0.527 0.000 1.176 79 A CA 1.526 52.876 52.037 -1.146 0.000 0.628 79 A CB -0.449 17.936 19.000 -1.026 0.000 0.816 79 A HN 0.219 nan 8.150 nan 0.000 0.444 80 V N 0.163 119.923 119.914 -0.257 0.000 2.307 80 V HA -0.240 3.880 4.120 0.000 0.000 0.245 80 V C 2.536 178.592 176.094 -0.064 0.000 1.045 80 V CA 1.921 64.146 62.300 -0.124 0.000 1.024 80 V CB -0.713 31.074 31.823 -0.061 0.000 0.651 80 V HN 0.576 nan 8.190 nan 0.000 0.449 81 L N -0.122 121.090 121.223 -0.017 0.000 2.131 81 L HA -0.165 4.175 4.340 0.000 0.000 0.210 81 L C 2.677 179.546 176.870 -0.002 0.000 1.092 81 L CA 1.697 56.554 54.840 0.028 0.000 0.759 81 L CB -0.591 41.511 42.059 0.072 0.000 0.903 81 L HN 0.388 nan 8.230 nan 0.000 0.435 82 S N -0.011 115.658 115.700 -0.052 0.000 2.383 82 S HA -0.156 4.314 4.470 0.000 0.000 0.227 82 S C 2.130 176.727 174.600 -0.004 0.000 1.026 82 S CA 1.130 59.329 58.200 -0.001 0.000 0.981 82 S CB -0.028 63.174 63.200 0.005 0.000 0.818 82 S HN 0.361 nan 8.310 nan 0.000 0.472 83 R N 0.121 120.590 120.500 -0.051 0.000 2.092 83 R HA 0.026 4.366 4.340 0.000 0.000 0.231 83 R C 2.257 178.558 176.300 0.000 0.000 1.119 83 R CA 1.347 57.434 56.100 -0.022 0.000 0.970 83 R CB -0.562 29.713 30.300 -0.042 0.000 0.864 83 R HN 0.302 nan 8.270 nan 0.000 0.440 84 V N 1.756 121.671 119.914 0.002 0.000 2.343 84 V HA -0.245 3.875 4.120 0.000 0.000 0.247 84 V C 1.502 177.605 176.094 0.015 0.000 1.051 84 V CA 1.943 64.251 62.300 0.014 0.000 1.036 84 V CB -0.418 31.418 31.823 0.023 0.000 0.654 84 V HN 0.256 nan 8.190 nan 0.000 0.451 85 D N 0.542 120.953 120.400 0.017 0.000 2.178 85 D HA -0.094 4.546 4.640 0.000 0.000 0.201 85 D C 1.923 178.237 176.300 0.023 0.000 0.980 85 D CA 1.593 55.605 54.000 0.021 0.000 0.842 85 D CB -0.184 40.634 40.800 0.030 0.000 0.948 85 D HN 0.488 nan 8.370 nan 0.000 0.472 86 A N -0.393 122.443 122.820 0.026 0.000 2.278 86 A HA 0.439 4.759 4.320 0.000 0.000 0.212 86 A C 1.587 179.184 177.584 0.023 0.000 1.213 86 A CA 0.784 52.838 52.037 0.028 0.000 0.840 86 A CB -0.226 18.796 19.000 0.037 0.000 0.866 86 A HN 0.202 nan 8.150 nan 0.000 0.489 87 G N -0.627 108.185 108.800 0.019 0.000 2.198 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 87 G C 0.342 175.253 174.900 0.018 0.000 1.042 87 G CA 0.581 45.692 45.100 0.017 0.000 0.791 87 G HN 0.619 nan 8.290 nan 0.000 0.502 88 Q N -1.188 118.622 119.800 0.017 0.000 2.189 88 Q HA 0.397 4.737 4.340 0.000 0.000 0.223 88 Q C 0.421 176.429 176.000 0.014 0.000 0.828 88 Q CA 0.421 56.234 55.803 0.017 0.000 0.967 88 Q CB 1.176 29.925 28.738 0.018 0.000 1.139 88 Q HN 0.508 nan 8.270 nan 0.000 0.497 89 E N 0.508 120.716 120.200 0.014 0.000 2.401 89 E HA 0.237 4.587 4.350 0.000 0.000 0.280 89 E C -1.837 174.775 176.600 0.020 0.000 1.039 89 E CA -0.335 56.075 56.400 0.015 0.000 0.814 89 E CB 1.426 31.131 29.700 0.007 0.000 1.275 89 E HN -0.030 nan 8.360 nan 0.000 0.448 90 Q N 2.823 122.637 119.800 0.024 0.000 2.321 90 Q HA 0.416 4.756 4.340 0.000 0.000 0.270 90 Q C 0.462 176.483 176.000 0.036 0.000 1.032 90 Q CA -0.475 55.344 55.803 0.027 0.000 0.784 90 Q CB 1.960 30.712 28.738 0.025 0.000 1.264 90 Q HN 0.579 nan 8.270 nan 0.000 0.448 91 L N 1.009 122.261 121.223 0.047 0.000 2.187 91 L HA -0.134 4.206 4.340 0.000 0.000 0.213 91 L C 1.767 178.669 176.870 0.053 0.000 1.100 91 L CA 1.499 56.382 54.840 0.071 0.000 0.765 91 L CB -0.175 41.940 42.059 0.093 0.000 0.904 91 L HN 0.882 nan 8.230 nan 0.000 0.437 92 G N -0.640 108.182 108.800 0.037 0.000 2.712 92 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 92 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 92 G C 0.881 175.793 174.900 0.021 0.000 1.142 92 G CA -0.450 44.666 45.100 0.027 0.000 0.789 92 G HN 0.197 nan 8.290 nan 0.000 0.535 93 R N 0.873 121.388 120.500 0.025 0.000 2.502 93 R HA 0.156 4.496 4.340 0.000 0.000 0.292 93 R C 0.272 176.584 176.300 0.020 0.000 0.998 93 R CA -0.324 55.793 56.100 0.027 0.000 1.056 93 R CB 0.230 30.549 30.300 0.031 0.000 0.939 93 R HN 0.166 nan 8.270 nan 0.000 0.411 94 R N 5.040 125.554 120.500 0.023 0.000 2.297 94 R HA 0.303 4.643 4.340 0.000 0.000 0.308 94 R C -0.765 175.542 176.300 0.012 0.000 1.029 94 R CA -0.393 55.700 56.100 -0.010 0.000 0.929 94 R CB 0.721 31.012 30.300 -0.015 0.000 1.046 94 R HN 0.584 nan 8.270 nan 0.000 0.461 95 I N 4.011 124.562 120.570 -0.031 0.000 2.406 95 I HA 0.266 4.436 4.170 0.000 0.000 0.290 95 I C -0.626 175.481 176.117 -0.016 0.000 0.999 95 I CA -0.948 60.383 61.300 0.052 0.000 1.124 95 I CB 1.766 39.823 38.000 0.095 0.000 1.289 95 I HN 0.681 nan 8.210 nan 0.000 0.441 96 H N 5.241 124.365 119.070 0.090 0.000 2.463 96 H HA 0.598 5.154 4.556 0.000 0.000 0.332 96 H C -1.037 174.349 175.328 0.096 0.000 1.127 96 H CA -0.215 55.832 56.048 -0.002 0.000 1.238 96 H CB 1.310 31.044 29.762 -0.048 0.000 1.478 96 H HN 0.453 nan 8.280 nan 0.000 0.499 97 Y N -1.117 119.249 120.300 0.109 0.000 2.715 97 Y HA 0.705 5.255 4.550 0.000 0.000 0.331 97 Y C -0.558 175.376 175.900 0.057 0.000 1.197 97 Y CA -1.327 56.812 58.100 0.065 0.000 1.079 97 Y CB 0.823 39.305 38.460 0.036 0.000 1.298 97 Y HN 0.636 nan 8.280 nan 0.000 0.477 98 S N -0.632 115.197 115.700 0.215 0.000 2.709 98 S HA 0.289 4.759 4.470 0.000 0.000 0.302 98 S C 0.551 175.243 174.600 0.154 0.000 1.127 98 S CA -0.411 57.854 58.200 0.109 0.000 0.905 98 S CB 1.842 65.078 63.200 0.061 0.000 1.151 98 S HN 0.850 nan 8.310 nan 0.000 0.510 99 Q N 1.001 120.853 119.800 0.086 0.000 2.197 99 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 99 Q C 1.322 177.360 176.000 0.064 0.000 0.984 99 Q CA 2.240 58.088 55.803 0.075 0.000 0.869 99 Q CB -0.766 27.996 28.738 0.039 0.000 0.906 99 Q HN 0.766 nan 8.270 nan 0.000 0.426 100 N N -0.084 118.648 118.700 0.053 0.000 2.571 100 N HA -0.067 4.673 4.740 0.000 0.000 0.189 100 N C 0.174 175.698 175.510 0.025 0.000 1.154 100 N CA 0.936 54.003 53.050 0.029 0.000 0.907 100 N CB 0.170 38.666 38.487 0.015 0.000 0.977 100 N HN 0.328 nan 8.380 nan 0.000 0.449 101 D N -0.711 119.724 120.400 0.057 0.000 2.355 101 D HA 0.067 4.707 4.640 0.000 0.000 0.206 101 D C 0.136 176.440 176.300 0.006 0.000 1.010 101 D CA 0.033 54.049 54.000 0.027 0.000 0.875 101 D CB 0.667 41.501 40.800 0.057 0.000 0.966 101 D HN 0.218 nan 8.370 nan 0.000 0.512 102 L N 2.369 123.615 121.223 0.038 0.000 2.462 102 L HA 0.085 4.425 4.340 0.000 0.000 0.272 102 L C 0.558 177.438 176.870 0.017 0.000 1.166 102 L CA -0.200 54.653 54.840 0.022 0.000 0.880 102 L CB 0.724 42.813 42.059 0.050 0.000 1.142 102 L HN -0.163 nan 8.230 nan 0.000 0.473 103 V N 0.739 120.663 119.914 0.016 0.000 3.204 103 V HA 0.474 4.594 4.120 0.000 0.000 0.316 103 V C -0.056 176.068 176.094 0.050 0.000 1.160 103 V CA -1.375 60.947 62.300 0.035 0.000 1.044 103 V CB 1.587 33.440 31.823 0.050 0.000 1.136 103 V HN 0.672 nan 8.190 nan 0.000 0.455 104 K N 0.567 121.010 120.400 0.072 0.000 2.489 104 K HA 0.092 4.412 4.320 0.000 0.000 0.278 104 K C -0.612 176.093 176.600 0.176 0.000 1.000 104 K CA 0.221 56.571 56.287 0.103 0.000 1.012 104 K CB -0.303 32.256 32.500 0.099 0.000 0.903 104 K HN 1.036 nan 8.250 nan 0.000 0.485 105 Y N 1.895 122.206 120.300 0.018 0.000 2.908 105 Y HA -0.253 4.297 4.550 0.000 0.000 0.107 105 Y C -1.433 174.473 175.900 0.010 0.000 1.948 105 Y CA 0.953 59.062 58.100 0.015 0.000 1.029 105 Y CB -1.317 37.154 38.460 0.019 0.000 1.668 105 Y HN 0.573 nan 8.280 nan 0.000 0.326 106 S N 6.266 121.765 115.700 -0.335 0.000 2.407 106 S HA 0.219 4.689 4.470 0.000 0.000 0.166 106 S C -1.354 173.064 174.600 -0.304 0.000 1.445 106 S CA -0.104 57.917 58.200 -0.298 0.000 1.260 106 S CB 1.238 64.362 63.200 -0.127 0.000 1.401 106 S HN 0.531 nan 8.310 nan 0.000 0.379 107 P HA -0.077 nan 4.420 nan 0.000 0.221 107 P C 0.989 178.194 177.300 -0.158 0.000 1.145 107 P CA 0.934 63.856 63.100 -0.297 0.000 0.795 107 P CB 0.202 31.685 31.700 -0.362 0.000 0.775 108 V N -0.038 119.795 119.914 -0.135 0.000 2.743 108 V HA -0.073 4.047 4.120 0.000 0.000 0.237 108 V C 2.778 178.905 176.094 0.054 0.000 1.113 108 V CA 1.926 64.211 62.300 -0.024 0.000 1.141 108 V CB -1.566 30.256 31.823 -0.002 0.000 0.873 108 V HN 0.158 nan 8.190 nan 0.000 0.486 109 T N 0.738 115.308 114.554 0.026 0.000 2.929 109 T HA -0.232 4.118 4.350 0.000 0.000 0.271 109 T C 1.475 176.283 174.700 0.179 0.000 1.085 109 T CA 1.699 63.872 62.100 0.121 0.000 1.125 109 T CB -0.512 68.290 68.868 -0.110 0.000 0.874 109 T HN 0.789 nan 8.240 nan 0.000 0.494 110 E N 1.335 121.561 120.200 0.043 0.000 2.478 110 E HA -0.025 4.325 4.350 0.000 0.000 0.198 110 E C 1.547 178.131 176.600 -0.027 0.000 1.046 110 E CA 0.475 56.895 56.400 0.033 0.000 0.870 110 E CB -0.233 29.458 29.700 -0.015 0.000 0.818 110 E HN 0.469 nan 8.360 nan 0.000 0.527 111 K N 0.210 120.543 120.400 -0.112 0.000 2.372 111 K HA 0.140 4.460 4.320 0.000 0.000 0.200 111 K C 0.008 176.262 176.600 -0.576 0.000 1.022 111 K CA -0.026 56.066 56.287 -0.326 0.000 1.125 111 K CB 0.519 32.768 32.500 -0.418 0.000 0.855 111 K HN 0.207 nan 8.250 nan 0.000 0.524 112 H N 0.069 119.159 119.070 0.032 0.000 2.907 112 H HA 0.145 4.701 4.556 0.000 0.000 0.233 112 H C 0.918 176.119 175.328 -0.211 0.000 1.285 112 H CA -0.200 55.827 56.048 -0.035 0.000 0.981 112 H CB 0.327 30.098 29.762 0.016 0.000 2.255 112 H HN 0.032 nan 8.280 nan 0.000 0.601 113 L N -0.107 121.044 121.223 -0.120 0.000 2.083 113 L HA -0.126 4.214 4.340 0.000 0.000 0.209 113 L C 2.102 178.846 176.870 -0.210 0.000 1.083 113 L CA 1.442 56.124 54.840 -0.263 0.000 0.752 113 L CB -0.118 41.884 42.059 -0.095 0.000 0.899 113 L HN 0.191 nan 8.230 nan 0.000 0.433 114 T N -0.713 113.788 114.554 -0.089 0.000 2.706 114 T HA -0.127 4.223 4.350 0.000 0.000 0.255 114 T C 1.399 176.116 174.700 0.030 0.000 1.048 114 T CA 1.468 63.554 62.100 -0.023 0.000 1.153 114 T CB -0.254 68.611 68.868 -0.004 0.000 0.865 114 T HN 0.479 nan 8.240 nan 0.000 0.414 115 D N 0.757 121.169 120.400 0.019 0.000 2.289 115 D HA 0.273 4.913 4.640 0.000 0.000 0.207 115 D C 1.265 177.444 176.300 -0.203 0.000 0.966 115 D CA 0.814 54.825 54.000 0.018 0.000 0.868 115 D CB -0.588 40.236 40.800 0.040 0.000 0.943 115 D HN 0.561 nan 8.370 nan 0.000 0.514 116 G N -0.301 108.325 108.800 -0.290 0.000 2.660 116 G HA2 -0.074 3.886 3.960 0.000 0.000 0.215 116 G HA3 -0.074 3.886 3.960 0.000 0.000 0.215 116 G C -0.770 173.995 174.900 -0.225 0.000 1.345 116 G CA -0.147 44.672 45.100 -0.468 0.000 0.877 116 G HN 0.292 nan 8.290 nan 0.000 0.549 117 M N 0.261 119.781 119.600 -0.134 0.000 2.520 117 M HA 0.491 4.971 4.480 0.000 0.000 0.280 117 M C 0.415 176.666 176.300 -0.080 0.000 1.232 117 M CA -0.290 54.942 55.300 -0.114 0.000 0.892 117 M CB 2.715 35.304 32.600 -0.020 0.000 1.728 117 M HN 1.156 nan 8.290 nan 0.000 0.475 118 T N -1.312 113.194 114.554 -0.080 0.000 2.899 118 T HA 0.356 4.706 4.350 0.000 0.000 0.284 118 T C 1.048 175.733 174.700 -0.025 0.000 1.004 118 T CA -0.913 61.165 62.100 -0.037 0.000 1.043 118 T CB 1.056 69.912 68.868 -0.020 0.000 1.013 118 T HN 0.408 nan 8.240 nan 0.000 0.518 119 V N 1.421 121.333 119.914 -0.004 0.000 2.380 119 V HA -0.199 3.921 4.120 0.000 0.000 0.251 119 V C 2.978 179.067 176.094 -0.008 0.000 1.063 119 V CA 2.376 64.671 62.300 -0.008 0.000 1.055 119 V CB -1.070 30.763 31.823 0.016 0.000 0.657 119 V HN 0.974 nan 8.190 nan 0.000 0.455 120 R N 0.249 120.783 120.500 0.056 0.000 2.083 120 R HA -0.221 4.119 4.340 0.000 0.000 0.237 120 R C 2.229 178.558 176.300 0.049 0.000 1.137 120 R CA 2.200 58.396 56.100 0.160 0.000 0.951 120 R CB -0.271 30.135 30.300 0.177 0.000 0.851 120 R HN 0.616 nan 8.270 nan 0.000 0.434 121 E N 0.109 120.301 120.200 -0.014 0.000 2.150 121 E HA -0.156 4.194 4.350 0.000 0.000 0.193 121 E C 1.917 178.430 176.600 -0.144 0.000 0.985 121 E CA 0.711 57.070 56.400 -0.067 0.000 0.814 121 E CB 0.064 29.712 29.700 -0.087 0.000 0.752 121 E HN 0.205 nan 8.360 nan 0.000 0.466 122 L N 0.432 121.566 121.223 -0.149 0.000 2.056 122 L HA -0.173 4.167 4.340 0.000 0.000 0.207 122 L C 2.331 179.015 176.870 -0.309 0.000 1.078 122 L CA 1.314 56.043 54.840 -0.185 0.000 0.749 122 L CB -1.004 40.970 42.059 -0.140 0.000 0.901 122 L HN 0.292 nan 8.230 nan 0.000 0.433 123 c N -1.617 116.712 118.600 -0.451 0.000 2.440 123 c HA -0.128 4.442 4.570 0.000 0.000 0.278 123 c C 3.273 176.728 174.090 -1.058 0.000 1.295 123 c CA 1.160 56.999 56.329 -0.815 0.000 1.738 123 c CB -0.645 41.122 42.510 -1.239 0.000 1.987 123 c HN 0.627 nan 8.230 nan 0.000 0.492 124 S N 0.620 115.753 115.700 -0.944 0.000 2.356 124 S HA -0.117 4.353 4.470 0.000 0.000 0.223 124 S C 2.046 176.429 174.600 -0.362 0.000 1.032 124 S CA 1.715 59.499 58.200 -0.693 0.000 1.005 124 S CB -0.312 62.760 63.200 -0.213 0.000 0.867 124 S HN 0.606 nan 8.310 nan 0.000 0.449 125 A N 1.353 124.013 122.820 -0.268 0.000 1.902 125 A HA 0.221 4.541 4.320 0.000 0.000 0.217 125 A C 2.481 179.955 177.584 -0.183 0.000 1.181 125 A CA 1.875 53.807 52.037 -0.175 0.000 0.623 125 A CB -1.397 17.520 19.000 -0.138 0.000 0.818 125 A HN 0.785 nan 8.150 nan 0.000 0.443 126 A N -0.273 122.402 122.820 -0.243 0.000 1.902 126 A HA -0.033 4.287 4.320 0.000 0.000 0.217 126 A C 2.141 179.603 177.584 -0.204 0.000 1.181 126 A CA 1.585 53.491 52.037 -0.218 0.000 0.623 126 A CB -0.483 18.356 19.000 -0.269 0.000 0.818 126 A HN 0.493 nan 8.150 nan 0.000 0.443 127 I N -0.458 119.955 120.570 -0.261 0.000 2.339 127 I HA -0.133 4.037 4.170 0.000 0.000 0.245 127 I C 2.764 178.829 176.117 -0.088 0.000 1.096 127 I CA 1.692 62.887 61.300 -0.175 0.000 1.408 127 I CB -0.393 37.499 38.000 -0.180 0.000 1.092 127 I HN 0.520 nan 8.210 nan 0.000 0.423 128 T N -1.768 112.730 114.554 -0.093 0.000 3.014 128 T HA 0.029 4.379 4.350 0.000 0.000 0.263 128 T C 1.522 176.220 174.700 -0.003 0.000 1.078 128 T CA 0.652 62.738 62.100 -0.023 0.000 1.135 128 T CB 0.201 69.070 68.868 0.000 0.000 0.895 128 T HN 0.050 nan 8.240 nan 0.000 0.480 129 M N 0.294 119.885 119.600 -0.015 0.000 2.306 129 M HA 0.428 4.908 4.480 0.000 0.000 0.292 129 M C 1.055 177.430 176.300 0.125 0.000 1.018 129 M CA 0.032 55.355 55.300 0.039 0.000 1.007 129 M CB -0.010 32.578 32.600 -0.020 0.000 1.510 129 M HN 0.373 nan 8.290 nan 0.000 0.537 130 S N 2.454 118.193 115.700 0.066 0.000 3.587 130 S HA -0.138 4.332 4.470 0.000 0.000 0.337 130 S C 0.143 174.843 174.600 0.168 0.000 1.119 130 S CA 0.466 58.736 58.200 0.117 0.000 0.976 130 S CB -1.275 62.032 63.200 0.180 0.000 0.922 130 S HN 0.650 nan 8.310 nan 0.000 0.503 131 D N 0.583 120.978 120.400 -0.008 0.000 2.472 131 D HA 0.082 4.722 4.640 0.000 0.000 0.248 131 D C 1.160 177.445 176.300 -0.024 0.000 1.174 131 D CA 0.436 54.370 54.000 -0.110 0.000 0.883 131 D CB 0.146 40.850 40.800 -0.160 0.000 1.149 131 D HN 0.650 nan 8.370 nan 0.000 0.488 132 N N 1.536 120.258 118.700 0.037 0.000 2.216 132 N HA -0.111 4.629 4.740 0.000 0.000 0.183 132 N C 1.548 177.085 175.510 0.044 0.000 1.017 132 N CA 1.003 54.108 53.050 0.091 0.000 0.861 132 N CB 0.228 38.806 38.487 0.151 0.000 0.986 132 N HN 0.364 nan 8.380 nan 0.000 0.428 133 T N 0.461 114.999 114.554 -0.027 0.000 2.821 133 T HA -0.074 4.276 4.350 0.000 0.000 0.267 133 T C 2.054 176.682 174.700 -0.119 0.000 1.046 133 T CA 1.095 63.149 62.100 -0.077 0.000 1.139 133 T CB -0.333 68.441 68.868 -0.157 0.000 0.871 133 T HN 0.307 nan 8.240 nan 0.000 0.454 134 A N 1.631 124.367 122.820 -0.140 0.000 1.908 134 A HA 0.057 4.377 4.320 0.000 0.000 0.218 134 A C 2.658 180.187 177.584 -0.091 0.000 1.181 134 A CA 1.962 53.908 52.037 -0.152 0.000 0.627 134 A CB -1.160 17.745 19.000 -0.158 0.000 0.818 134 A HN 0.516 nan 8.150 nan 0.000 0.445 135 A N 0.007 122.801 122.820 -0.043 0.000 1.902 135 A HA -0.198 4.122 4.320 0.000 0.000 0.217 135 A C 1.960 179.611 177.584 0.110 0.000 1.181 135 A CA 1.844 53.890 52.037 0.014 0.000 0.623 135 A CB -0.598 18.456 19.000 0.090 0.000 0.818 135 A HN 0.554 nan 8.150 nan 0.000 0.443 136 N N 0.174 118.967 118.700 0.155 0.000 2.106 136 N HA -0.066 4.674 4.740 0.000 0.000 0.188 136 N C 1.692 177.352 175.510 0.250 0.000 1.029 136 N CA 1.310 54.542 53.050 0.304 0.000 0.848 136 N CB -0.551 38.125 38.487 0.315 0.000 1.007 136 N HN 0.491 nan 8.380 nan 0.000 0.423 137 L N 0.745 122.016 121.223 0.078 0.000 2.043 137 L HA -0.156 4.184 4.340 0.000 0.000 0.212 137 L C 2.205 179.108 176.870 0.054 0.000 1.075 137 L CA 0.971 55.832 54.840 0.034 0.000 0.752 137 L CB -0.465 41.535 42.059 -0.099 0.000 0.891 137 L HN 0.142 nan 8.230 nan 0.000 0.432 138 L N -0.905 120.326 121.223 0.013 0.000 2.141 138 L HA -0.211 4.129 4.340 0.000 0.000 0.209 138 L C 2.474 179.349 176.870 0.007 0.000 1.094 138 L CA 0.917 55.750 54.840 -0.012 0.000 0.763 138 L CB -0.318 41.701 42.059 -0.067 0.000 0.908 138 L HN 0.273 nan 8.230 nan 0.000 0.437 139 L N -0.794 120.447 121.223 0.029 0.000 2.093 139 L HA -0.188 4.152 4.340 0.000 0.000 0.208 139 L C 2.577 179.462 176.870 0.025 0.000 1.085 139 L CA 1.364 56.158 54.840 -0.075 0.000 0.755 139 L CB -0.543 41.315 42.059 -0.334 0.000 0.904 139 L HN 0.245 nan 8.230 nan 0.000 0.435 140 T N -1.470 113.227 114.554 0.239 0.000 2.788 140 T HA -0.186 4.164 4.350 0.000 0.000 0.268 140 T C 1.896 176.681 174.700 0.141 0.000 1.044 140 T CA 1.816 64.091 62.100 0.291 0.000 1.139 140 T CB -0.347 68.680 68.868 0.264 0.000 0.867 140 T HN 0.571 nan 8.240 nan 0.000 0.454 141 T N 1.477 116.081 114.554 0.083 0.000 2.867 141 T HA -0.027 4.323 4.350 0.000 0.000 0.268 141 T C 1.949 176.667 174.700 0.030 0.000 1.057 141 T CA 1.094 63.224 62.100 0.049 0.000 1.136 141 T CB -0.704 68.179 68.868 0.025 0.000 0.874 141 T HN 0.673 nan 8.240 nan 0.000 0.466 142 I N -2.584 117.993 120.570 0.011 0.000 3.860 142 I HA 0.602 4.772 4.170 0.000 0.000 0.319 142 I C 1.566 177.691 176.117 0.014 0.000 1.279 142 I CA 0.179 61.475 61.300 -0.007 0.000 1.220 142 I CB -0.184 37.785 38.000 -0.051 0.000 1.027 142 I HN 0.397 nan 8.210 nan 0.000 0.428 143 G N 0.826 109.652 108.800 0.043 0.000 2.154 143 G HA2 0.129 4.089 3.960 0.000 0.000 0.186 143 G HA3 0.129 4.089 3.960 0.000 0.000 0.186 143 G C 0.629 175.562 174.900 0.055 0.000 1.000 143 G CA -0.279 44.861 45.100 0.067 0.000 0.664 143 G HN 1.459 nan 8.290 nan 0.000 0.513 144 G N -0.885 107.891 108.800 -0.040 0.000 2.760 144 G HA2 0.143 4.103 3.960 0.000 0.000 0.246 144 G HA3 0.143 4.103 3.960 0.000 0.000 0.246 144 G C -0.858 173.842 174.900 -0.332 0.000 1.359 144 G CA 0.189 45.104 45.100 -0.309 0.000 0.861 144 G HN 0.568 nan 8.290 nan 0.000 0.541 145 P HA -0.158 nan 4.420 nan 0.000 0.218 145 P C 1.932 179.145 177.300 -0.146 0.000 1.154 145 P CA 2.342 65.238 63.100 -0.339 0.000 0.872 145 P CB -0.075 31.398 31.700 -0.379 0.000 0.790 146 K N -0.653 119.694 120.400 -0.087 0.000 2.032 146 K HA -0.172 4.148 4.320 0.000 0.000 0.209 146 K C 1.979 178.577 176.600 -0.004 0.000 1.048 146 K CA 1.203 57.472 56.287 -0.030 0.000 0.927 146 K CB -0.468 32.031 32.500 -0.003 0.000 0.712 146 K HN 0.155 nan 8.250 nan 0.000 0.441 147 E N 0.938 121.136 120.200 -0.003 0.000 2.150 147 E HA -0.144 4.206 4.350 0.000 0.000 0.193 147 E C 1.989 178.634 176.600 0.074 0.000 0.985 147 E CA 0.651 57.071 56.400 0.035 0.000 0.814 147 E CB -0.189 29.523 29.700 0.021 0.000 0.752 147 E HN 0.149 nan 8.360 nan 0.000 0.466 148 L N 0.969 122.214 121.223 0.035 0.000 2.056 148 L HA -0.076 4.264 4.340 0.000 0.000 0.207 148 L C 2.039 179.006 176.870 0.162 0.000 1.078 148 L CA 1.805 56.708 54.840 0.105 0.000 0.749 148 L CB -0.897 41.191 42.059 0.048 0.000 0.901 148 L HN -0.011 nan 8.230 nan 0.000 0.433 149 T N 0.003 114.604 114.554 0.078 0.000 2.746 149 T HA -0.116 4.234 4.350 0.000 0.000 0.267 149 T C 1.927 176.694 174.700 0.112 0.000 1.039 149 T CA 1.259 63.405 62.100 0.076 0.000 1.142 149 T CB -0.499 68.382 68.868 0.021 0.000 0.866 149 T HN 0.515 nan 8.240 nan 0.000 0.444 150 A N 1.374 124.257 122.820 0.106 0.000 1.877 150 A HA -0.056 4.264 4.320 0.000 0.000 0.216 150 A C 1.999 179.691 177.584 0.180 0.000 1.186 150 A CA 1.487 53.598 52.037 0.124 0.000 0.620 150 A CB -1.037 18.020 19.000 0.095 0.000 0.822 150 A HN 0.475 nan 8.150 nan 0.000 0.443 151 F N 0.663 120.647 119.950 0.057 0.000 2.091 151 F HA -0.207 4.320 4.527 0.000 0.000 0.299 151 F C 1.836 177.666 175.800 0.050 0.000 1.103 151 F CA 1.625 59.654 58.000 0.050 0.000 1.228 151 F CB -0.312 38.710 39.000 0.036 0.000 0.984 151 F HN 0.120 nan 8.300 nan 0.000 0.477 152 L N 0.061 121.221 121.223 -0.105 0.000 2.046 152 L HA -0.235 4.105 4.340 0.000 0.000 0.208 152 L C 2.504 179.259 176.870 -0.192 0.000 1.077 152 L CA 2.189 56.896 54.840 -0.221 0.000 0.747 152 L CB -2.057 39.992 42.059 -0.016 0.000 0.896 152 L HN 0.322 nan 8.230 nan 0.000 0.432 153 H N 0.421 119.420 119.070 -0.120 0.000 2.352 153 H HA -0.109 4.447 4.556 0.000 0.000 0.299 153 H C 1.988 177.252 175.328 -0.108 0.000 1.097 153 H CA 1.851 57.860 56.048 -0.066 0.000 1.311 153 H CB 0.224 30.025 29.762 0.065 0.000 1.377 153 H HN 0.287 nan 8.280 nan 0.000 0.504 154 N N 0.251 118.933 118.700 -0.030 0.000 2.381 154 N HA -0.103 4.637 4.740 0.000 0.000 0.182 154 N C 1.530 176.928 175.510 -0.187 0.000 1.025 154 N CA 1.427 54.437 53.050 -0.068 0.000 0.888 154 N CB -0.123 38.367 38.487 0.006 0.000 0.965 154 N HN 0.662 nan 8.380 nan 0.000 0.438 155 M N -3.232 116.175 119.600 -0.321 0.000 2.428 155 M HA 0.411 4.891 4.480 0.000 0.000 0.239 155 M C 0.973 177.094 176.300 -0.298 0.000 1.121 155 M CA 0.560 55.672 55.300 -0.313 0.000 1.019 155 M CB 0.819 33.157 32.600 -0.437 0.000 1.485 155 M HN -0.034 nan 8.290 nan 0.000 0.484 156 G N 0.125 108.678 108.800 -0.411 0.000 2.211 156 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 156 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 156 G C -0.507 174.013 174.900 -0.633 0.000 0.997 156 G CA 0.007 44.807 45.100 -0.501 0.000 0.652 156 G HN 0.521 nan 8.290 nan 0.000 0.500 157 D N 0.804 120.899 120.400 -0.510 0.000 2.441 157 D HA 0.385 5.025 4.640 0.000 0.000 0.221 157 D C 0.883 177.001 176.300 -0.303 0.000 1.156 157 D CA -0.479 53.324 54.000 -0.329 0.000 0.896 157 D CB -0.017 40.682 40.800 -0.168 0.000 1.028 157 D HN 0.380 nan 8.370 nan 0.000 0.509 158 H N 2.284 121.319 119.070 -0.059 0.000 2.524 158 H HA 0.109 4.665 4.556 0.000 0.000 0.280 158 H C 1.332 176.692 175.328 0.053 0.000 1.018 158 H CA 0.087 56.150 56.048 0.024 0.000 1.165 158 H CB 0.769 30.522 29.762 -0.016 0.000 1.411 158 H HN 0.248 nan 8.280 nan 0.000 0.569 159 V N 0.047 120.017 119.914 0.094 0.000 2.735 159 V HA -0.028 4.092 4.120 0.000 0.000 0.234 159 V C 1.026 177.149 176.094 0.050 0.000 1.121 159 V CA 0.620 62.961 62.300 0.068 0.000 1.160 159 V CB -0.132 31.719 31.823 0.046 0.000 0.908 159 V HN 0.213 nan 8.190 nan 0.000 0.495 160 T N 3.851 118.428 114.554 0.039 0.000 2.939 160 T HA 0.309 4.659 4.350 0.000 0.000 0.319 160 T C -0.051 174.672 174.700 0.038 0.000 1.082 160 T CA 0.379 62.501 62.100 0.037 0.000 1.133 160 T CB -0.021 68.876 68.868 0.048 0.000 1.019 160 T HN 0.659 nan 8.240 nan 0.000 0.548 161 R N 0.949 121.459 120.500 0.017 0.000 2.594 161 R HA 0.695 5.035 4.340 0.000 0.000 0.265 161 R C -2.170 174.104 176.300 -0.043 0.000 1.070 161 R CA -1.112 54.987 56.100 -0.000 0.000 0.909 161 R CB 0.931 31.228 30.300 -0.005 0.000 1.243 161 R HN 0.435 nan 8.270 nan 0.000 0.455 162 L N 1.695 122.876 121.223 -0.070 0.000 2.362 162 L HA 0.500 4.840 4.340 0.000 0.000 0.275 162 L C -0.961 175.817 176.870 -0.155 0.000 0.998 162 L CA 0.102 54.846 54.840 -0.160 0.000 0.820 162 L CB 2.199 44.127 42.059 -0.218 0.000 1.270 162 L HN 0.876 nan 8.230 nan 0.000 0.415 163 D N 1.890 122.192 120.400 -0.164 0.000 2.457 163 D HA 0.252 4.892 4.640 0.000 0.000 0.254 163 D C -0.039 176.195 176.300 -0.109 0.000 1.097 163 D CA 0.127 54.060 54.000 -0.111 0.000 0.870 163 D CB 0.552 41.314 40.800 -0.062 0.000 1.253 163 D HN 0.367 nan 8.370 nan 0.000 0.500 164 R N -0.604 119.808 120.500 -0.147 0.000 2.939 164 R HA 0.571 4.911 4.340 0.000 0.000 0.254 164 R C -1.050 175.149 176.300 -0.168 0.000 1.123 164 R CA -0.909 55.163 56.100 -0.047 0.000 1.020 164 R CB 1.229 31.544 30.300 0.026 0.000 1.206 164 R HN -0.070 nan 8.270 nan 0.000 0.491 165 W N 0.272 121.521 121.300 -0.085 0.000 2.353 165 W HA 0.318 4.978 4.660 0.000 0.000 0.377 165 W C 0.307 176.796 176.519 -0.049 0.000 1.375 165 W CA -0.482 56.824 57.345 -0.064 0.000 1.503 165 W CB 0.304 29.750 29.460 -0.022 0.000 1.345 165 W HN 0.134 nan 8.180 nan 0.000 0.683 166 E N 2.159 122.520 120.200 0.269 0.000 2.313 166 E HA 0.088 4.438 4.350 0.000 0.000 0.276 166 E C -1.511 175.186 176.600 0.161 0.000 1.031 166 E CA -1.318 55.193 56.400 0.185 0.000 0.857 166 E CB 1.117 30.941 29.700 0.207 0.000 1.040 166 E HN 0.131 nan 8.360 nan 0.000 0.408 167 P HA 0.086 nan 4.420 nan 0.000 0.259 167 P C 0.343 177.685 177.300 0.069 0.000 1.233 167 P CA 0.283 63.440 63.100 0.095 0.000 0.827 167 P CB 0.666 32.415 31.700 0.081 0.000 1.154 168 E N 1.267 121.508 120.200 0.068 0.000 2.233 168 E HA -0.176 4.174 4.350 0.000 0.000 0.199 168 E C 1.794 178.405 176.600 0.019 0.000 1.004 168 E CA 1.181 57.609 56.400 0.046 0.000 0.819 168 E CB -1.281 28.454 29.700 0.058 0.000 0.738 168 E HN 0.338 nan 8.360 nan 0.000 0.478 169 L N -1.313 119.908 121.223 -0.005 0.000 2.549 169 L HA 0.030 4.370 4.340 0.000 0.000 0.229 169 L C 0.650 177.498 176.870 -0.036 0.000 1.158 169 L CA 1.397 56.194 54.840 -0.071 0.000 0.842 169 L CB -0.334 41.597 42.059 -0.213 0.000 0.952 169 L HN -0.115 nan 8.230 nan 0.000 0.452 170 N N -0.402 118.303 118.700 0.009 0.000 2.235 170 N HA 0.043 4.783 4.740 0.000 0.000 0.209 170 N C 1.298 176.823 175.510 0.025 0.000 1.122 170 N CA 0.034 53.101 53.050 0.029 0.000 0.845 170 N CB 0.055 38.574 38.487 0.053 0.000 1.004 170 N HN 0.431 nan 8.380 nan 0.000 0.499 171 E N 1.192 121.401 120.200 0.015 0.000 2.049 171 E HA -0.182 4.168 4.350 0.000 0.000 0.198 171 E C 0.510 177.118 176.600 0.014 0.000 1.007 171 E CA 1.255 57.663 56.400 0.014 0.000 0.809 171 E CB -0.098 29.607 29.700 0.007 0.000 0.749 171 E HN 0.344 nan 8.360 nan 0.000 0.450 172 A N 0.419 123.244 122.820 0.008 0.000 2.846 172 A HA -0.208 4.112 4.320 0.000 0.000 0.287 172 A C 0.238 177.824 177.584 0.004 0.000 1.469 172 A CA 0.354 52.397 52.037 0.010 0.000 0.757 172 A CB -2.506 16.512 19.000 0.031 0.000 1.033 172 A HN 0.287 nan 8.150 nan 0.000 0.516 173 I N 0.705 121.272 120.570 -0.005 0.000 2.505 173 I HA 0.136 4.306 4.170 0.000 0.000 0.287 173 I C -1.662 174.444 176.117 -0.018 0.000 1.104 173 I CA -1.672 59.623 61.300 -0.008 0.000 1.387 173 I CB 0.561 38.556 38.000 -0.009 0.000 1.404 173 I HN 0.162 nan 8.210 nan 0.000 0.528 174 P HA -0.094 nan 4.420 nan 0.000 0.261 174 P C 0.104 177.379 177.300 -0.041 0.000 1.165 174 P CA 0.673 63.755 63.100 -0.030 0.000 0.759 174 P CB 0.196 31.884 31.700 -0.021 0.000 0.772 175 N N -0.641 118.022 118.700 -0.063 0.000 2.955 175 N HA -0.197 4.543 4.740 0.000 0.000 0.230 175 N C 0.045 175.520 175.510 -0.057 0.000 0.891 175 N CA 1.203 54.214 53.050 -0.067 0.000 1.002 175 N CB -1.531 36.925 38.487 -0.052 0.000 1.063 175 N HN 0.530 nan 8.380 nan 0.000 0.601 176 D N 1.873 122.244 120.400 -0.048 0.000 2.371 176 D HA 0.104 4.744 4.640 0.000 0.000 0.256 176 D C 0.909 177.179 176.300 -0.050 0.000 1.193 176 D CA 0.369 54.344 54.000 -0.041 0.000 0.881 176 D CB 0.511 41.292 40.800 -0.031 0.000 1.143 176 D HN 0.169 nan 8.370 nan 0.000 0.473 177 E N 2.755 122.926 120.200 -0.047 0.000 2.489 177 E HA 0.020 4.370 4.350 0.000 0.000 0.193 177 E C 0.270 176.843 176.600 -0.046 0.000 1.057 177 E CA -0.001 56.369 56.400 -0.051 0.000 0.866 177 E CB 0.367 30.041 29.700 -0.044 0.000 0.916 177 E HN 0.321 nan 8.360 nan 0.000 0.500 178 R N 1.862 122.336 120.500 -0.044 0.000 2.543 178 R HA -0.002 4.338 4.340 0.000 0.000 0.277 178 R C -0.145 176.117 176.300 -0.063 0.000 1.074 178 R CA 0.058 56.129 56.100 -0.049 0.000 1.076 178 R CB 0.308 30.584 30.300 -0.041 0.000 0.993 178 R HN 0.072 nan 8.270 nan 0.000 0.459 179 D N 0.538 120.889 120.400 -0.082 0.000 2.699 179 D HA -0.159 4.481 4.640 0.000 0.000 0.239 179 D C -0.177 176.075 176.300 -0.080 0.000 1.136 179 D CA 1.651 55.586 54.000 -0.108 0.000 0.668 179 D CB -1.094 39.624 40.800 -0.137 0.000 1.060 179 D HN 0.736 nan 8.370 nan 0.000 0.429 180 T N -3.992 110.524 114.554 -0.064 0.000 2.926 180 T HA 0.759 5.109 4.350 0.000 0.000 0.289 180 T C 0.055 174.725 174.700 -0.051 0.000 1.054 180 T CA -0.412 61.646 62.100 -0.070 0.000 1.015 180 T CB 3.543 72.370 68.868 -0.069 0.000 1.167 180 T HN 0.065 nan 8.240 nan 0.000 0.526 181 T N -0.921 113.591 114.554 -0.069 0.000 2.647 181 T HA 0.643 4.993 4.350 0.000 0.000 0.295 181 T C -1.365 173.351 174.700 0.027 0.000 1.126 181 T CA -0.438 61.651 62.100 -0.018 0.000 1.040 181 T CB 1.669 70.538 68.868 0.002 0.000 1.472 181 T HN 0.851 nan 8.240 nan 0.000 0.500 182 T N 2.126 116.732 114.554 0.085 0.000 2.876 182 T HA 0.507 4.857 4.350 0.000 0.000 0.289 182 T C -1.976 172.839 174.700 0.191 0.000 1.014 182 T CA -1.342 60.851 62.100 0.155 0.000 0.986 182 T CB 1.800 70.730 68.868 0.103 0.000 1.021 182 T HN 0.304 nan 8.240 nan 0.000 0.458 183 P HA -0.134 nan 4.420 nan 0.000 0.216 183 P C 1.240 178.601 177.300 0.100 0.000 1.157 183 P CA 1.176 64.385 63.100 0.182 0.000 0.880 183 P CB 0.166 31.941 31.700 0.125 0.000 0.791 184 A N -0.478 122.393 122.820 0.085 0.000 1.898 184 A HA -0.070 4.250 4.320 0.000 0.000 0.216 184 A C 2.296 179.906 177.584 0.043 0.000 1.181 184 A CA 2.009 54.075 52.037 0.049 0.000 0.620 184 A CB -1.546 17.480 19.000 0.044 0.000 0.819 184 A HN 0.196 nan 8.150 nan 0.000 0.442 185 A N -0.957 121.897 122.820 0.057 0.000 1.873 185 A HA -0.051 4.269 4.320 0.000 0.000 0.215 185 A C 2.172 179.786 177.584 0.050 0.000 1.186 185 A CA 2.160 54.220 52.037 0.039 0.000 0.616 185 A CB -0.502 18.523 19.000 0.041 0.000 0.823 185 A HN 0.542 nan 8.150 nan 0.000 0.442 186 M N 0.521 120.176 119.600 0.093 0.000 2.117 186 M HA -0.034 4.446 4.480 0.000 0.000 0.262 186 M C 2.099 178.442 176.300 0.072 0.000 1.065 186 M CA 1.716 57.085 55.300 0.115 0.000 1.114 186 M CB -0.774 31.960 32.600 0.223 0.000 1.361 186 M HN 0.368 nan 8.290 nan 0.000 0.408 187 A N -0.685 122.164 122.820 0.048 0.000 1.858 187 A HA -0.177 4.143 4.320 0.000 0.000 0.216 187 A C 2.292 179.883 177.584 0.012 0.000 1.190 187 A CA 2.695 54.741 52.037 0.014 0.000 0.617 187 A CB -1.717 17.275 19.000 -0.013 0.000 0.827 187 A HN 0.696 nan 8.150 nan 0.000 0.443 188 T N -3.464 111.094 114.554 0.007 0.000 2.788 188 T HA -0.124 4.226 4.350 0.000 0.000 0.268 188 T C 1.785 176.481 174.700 -0.007 0.000 1.044 188 T CA 2.091 64.188 62.100 -0.005 0.000 1.139 188 T CB -0.933 67.926 68.868 -0.015 0.000 0.867 188 T HN 0.302 nan 8.240 nan 0.000 0.454 189 T N 1.974 116.528 114.554 0.000 0.000 2.777 189 T HA 0.088 4.438 4.350 0.000 0.000 0.266 189 T C 1.762 176.478 174.700 0.027 0.000 1.040 189 T CA 1.105 63.204 62.100 -0.001 0.000 1.141 189 T CB -0.491 68.382 68.868 0.008 0.000 0.868 189 T HN 0.242 nan 8.240 nan 0.000 0.444 190 L N 1.561 122.809 121.223 0.042 0.000 2.046 190 L HA 0.023 4.363 4.340 0.000 0.000 0.208 190 L C 2.476 179.373 176.870 0.044 0.000 1.077 190 L CA 1.783 56.655 54.840 0.055 0.000 0.747 190 L CB -0.538 41.554 42.059 0.054 0.000 0.896 190 L HN 0.080 nan 8.230 nan 0.000 0.432 191 R N -0.393 120.124 120.500 0.028 0.000 2.081 191 R HA -0.179 4.161 4.340 0.000 0.000 0.235 191 R C 2.249 178.557 176.300 0.014 0.000 1.131 191 R CA 1.734 57.845 56.100 0.019 0.000 0.960 191 R CB -0.164 30.141 30.300 0.008 0.000 0.856 191 R HN 0.351 nan 8.270 nan 0.000 0.436 192 K N -0.055 120.349 120.400 0.007 0.000 2.211 192 K HA -0.108 4.212 4.320 0.000 0.000 0.203 192 K C 1.858 178.470 176.600 0.020 0.000 1.050 192 K CA 0.734 57.021 56.287 -0.001 0.000 0.945 192 K CB 0.001 32.486 32.500 -0.026 0.000 0.732 192 K HN 0.119 nan 8.250 nan 0.000 0.451 193 L N 0.492 121.740 121.223 0.042 0.000 2.179 193 L HA -0.037 4.303 4.340 0.000 0.000 0.208 193 L C 1.735 178.642 176.870 0.062 0.000 1.096 193 L CA 1.463 56.348 54.840 0.074 0.000 0.779 193 L CB -0.066 42.056 42.059 0.104 0.000 0.922 193 L HN 0.119 nan 8.230 nan 0.000 0.443 194 L N -2.008 119.244 121.223 0.048 0.000 2.513 194 L HA 0.066 4.406 4.340 0.000 0.000 0.222 194 L C 1.677 178.557 176.870 0.016 0.000 1.096 194 L CA 1.092 55.955 54.840 0.038 0.000 0.857 194 L CB -0.330 41.758 42.059 0.048 0.000 1.026 194 L HN 0.394 nan 8.230 nan 0.000 0.469 195 T N -5.033 109.528 114.554 0.012 0.000 2.992 195 T HA 0.211 4.561 4.350 0.000 0.000 0.255 195 T C 1.091 175.789 174.700 -0.002 0.000 0.938 195 T CA 0.400 62.500 62.100 -0.001 0.000 0.895 195 T CB 0.111 68.975 68.868 -0.006 0.000 1.221 195 T HN 0.109 nan 8.240 nan 0.000 0.512 196 G N 1.054 109.855 108.800 0.003 0.000 2.486 196 G HA2 0.384 4.344 3.960 0.000 0.000 0.272 196 G HA3 0.384 4.344 3.960 0.000 0.000 0.272 196 G C 0.325 175.227 174.900 0.003 0.000 1.426 196 G CA -0.283 44.816 45.100 -0.001 0.000 1.058 196 G HN 0.260 nan 8.290 nan 0.000 0.531 197 E N -0.529 119.673 120.200 0.003 0.000 2.501 197 E HA 0.067 4.417 4.350 0.000 0.000 0.200 197 E C 2.038 178.649 176.600 0.018 0.000 1.016 197 E CA -0.539 55.866 56.400 0.007 0.000 0.921 197 E CB 0.562 30.264 29.700 0.003 0.000 1.034 197 E HN 0.259 nan 8.360 nan 0.000 0.468 198 L N 0.324 121.561 121.223 0.023 0.000 2.012 198 L HA -0.070 4.270 4.340 0.000 0.000 0.210 198 L C 0.686 177.598 176.870 0.071 0.000 1.073 198 L CA 1.737 56.603 54.840 0.043 0.000 0.748 198 L CB -0.083 42.001 42.059 0.042 0.000 0.891 198 L HN 0.013 nan 8.230 nan 0.000 0.431 199 L N -1.025 120.236 121.223 0.062 0.000 2.334 199 L HA 0.361 4.701 4.340 0.000 0.000 0.270 199 L C 0.510 177.397 176.870 0.029 0.000 1.018 199 L CA -0.656 54.219 54.840 0.058 0.000 0.811 199 L CB 1.481 43.577 42.059 0.062 0.000 1.271 199 L HN 0.118 nan 8.230 nan 0.000 0.443 200 T N -1.693 112.872 114.554 0.018 0.000 2.766 200 T HA 0.045 4.395 4.350 0.000 0.000 0.295 200 T C 1.184 175.879 174.700 -0.008 0.000 1.024 200 T CA -0.657 61.445 62.100 0.004 0.000 1.018 200 T CB 0.881 69.749 68.868 -0.001 0.000 1.002 200 T HN 0.475 nan 8.240 nan 0.000 0.532 201 L N 0.936 122.150 121.223 -0.015 0.000 2.012 201 L HA -0.086 4.254 4.340 0.000 0.000 0.210 201 L C 2.713 179.560 176.870 -0.038 0.000 1.073 201 L CA 2.718 57.543 54.840 -0.024 0.000 0.748 201 L CB -1.951 40.093 42.059 -0.024 0.000 0.891 201 L HN 0.978 nan 8.230 nan 0.000 0.431 202 A N -1.157 121.638 122.820 -0.042 0.000 1.898 202 A HA -0.163 4.157 4.320 0.000 0.000 0.216 202 A C 2.414 179.944 177.584 -0.090 0.000 1.181 202 A CA 1.847 53.845 52.037 -0.065 0.000 0.620 202 A CB -0.643 18.323 19.000 -0.056 0.000 0.819 202 A HN 0.548 nan 8.150 nan 0.000 0.442 203 S N -1.006 114.656 115.700 -0.064 0.000 2.368 203 S HA -0.117 4.353 4.470 0.000 0.000 0.224 203 S C 2.091 176.651 174.600 -0.067 0.000 1.029 203 S CA 1.173 59.332 58.200 -0.069 0.000 0.988 203 S CB -0.305 62.886 63.200 -0.015 0.000 0.838 203 S HN 0.616 nan 8.310 nan 0.000 0.462 204 R N 0.915 121.394 120.500 -0.035 0.000 2.083 204 R HA -0.180 4.160 4.340 0.000 0.000 0.237 204 R C 2.523 178.798 176.300 -0.042 0.000 1.137 204 R CA 1.757 57.847 56.100 -0.017 0.000 0.951 204 R CB -0.291 30.003 30.300 -0.010 0.000 0.851 204 R HN 0.242 nan 8.270 nan 0.000 0.434 205 Q N 0.355 120.114 119.800 -0.069 0.000 2.084 205 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 205 Q C 1.902 177.806 176.000 -0.160 0.000 0.978 205 Q CA 1.995 57.747 55.803 -0.085 0.000 0.844 205 Q CB -0.155 28.533 28.738 -0.083 0.000 0.898 205 Q HN 0.264 nan 8.270 nan 0.000 0.426 206 Q N -0.576 119.067 119.800 -0.262 0.000 2.119 206 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 206 Q C 1.782 177.422 176.000 -0.600 0.000 0.972 206 Q CA 1.360 56.831 55.803 -0.553 0.000 0.847 206 Q CB -0.476 27.848 28.738 -0.689 0.000 0.903 206 Q HN 0.460 nan 8.270 nan 0.000 0.433 207 L N -0.073 121.010 121.223 -0.233 0.000 1.994 207 L HA -0.053 4.287 4.340 0.000 0.000 0.208 207 L C 2.201 179.134 176.870 0.105 0.000 1.071 207 L CA 1.758 56.637 54.840 0.064 0.000 0.745 207 L CB -0.704 41.425 42.059 0.116 0.000 0.892 207 L HN 0.470 nan 8.230 nan 0.000 0.431 208 I N -0.833 119.769 120.570 0.054 0.000 2.394 208 I HA -0.260 3.910 4.170 0.000 0.000 0.251 208 I C 1.682 177.868 176.117 0.114 0.000 1.136 208 I CA 1.234 62.605 61.300 0.118 0.000 1.425 208 I CB -0.212 37.871 38.000 0.139 0.000 1.079 208 I HN 0.344 nan 8.210 nan 0.000 0.425 209 D N 0.090 120.496 120.400 0.010 0.000 2.144 209 D HA -0.194 4.446 4.640 0.000 0.000 0.200 209 D C 1.859 178.200 176.300 0.069 0.000 0.978 209 D CA 1.009 55.003 54.000 -0.009 0.000 0.833 209 D CB -0.226 40.493 40.800 -0.135 0.000 0.961 209 D HN 0.442 nan 8.370 nan 0.000 0.470 210 W N 0.907 122.215 121.300 0.013 0.000 2.381 210 W HA 0.030 4.690 4.660 0.000 0.000 0.301 210 W C 2.346 178.858 176.519 -0.012 0.000 1.205 210 W CA 0.429 57.771 57.345 -0.004 0.000 1.285 210 W CB -0.872 28.582 29.460 -0.010 0.000 1.133 210 W HN 0.052 nan 8.180 nan 0.000 0.521 211 M N -0.251 119.489 119.600 0.235 0.000 2.175 211 M HA -0.189 4.291 4.480 0.000 0.000 0.264 211 M C 1.971 178.297 176.300 0.043 0.000 1.063 211 M CA 1.783 57.155 55.300 0.120 0.000 1.119 211 M CB -0.736 31.932 32.600 0.114 0.000 1.377 211 M HN -0.033 nan 8.290 nan 0.000 0.415 212 E N 0.772 120.979 120.200 0.012 0.000 2.204 212 E HA -0.159 4.191 4.350 0.000 0.000 0.195 212 E C 1.384 177.942 176.600 -0.070 0.000 0.990 212 E CA 1.174 57.498 56.400 -0.125 0.000 0.821 212 E CB 0.075 29.656 29.700 -0.197 0.000 0.750 212 E HN 0.484 nan 8.360 nan 0.000 0.477 213 A N 1.176 124.005 122.820 0.015 0.000 2.327 213 A HA 0.012 4.332 4.320 0.000 0.000 0.228 213 A C 0.223 177.823 177.584 0.027 0.000 1.275 213 A CA -0.082 51.972 52.037 0.029 0.000 0.875 213 A CB -0.152 18.897 19.000 0.083 0.000 0.925 213 A HN 0.213 nan 8.150 nan 0.000 0.493 214 D N 0.635 121.043 120.400 0.013 0.000 2.531 214 D HA 0.009 4.649 4.640 0.000 0.000 0.239 214 D C 0.811 177.113 176.300 0.004 0.000 1.144 214 D CA 0.499 54.504 54.000 0.009 0.000 0.869 214 D CB 0.745 41.544 40.800 -0.001 0.000 1.160 214 D HN 0.105 nan 8.370 nan 0.000 0.484 215 K N 2.677 123.085 120.400 0.014 0.000 2.353 215 K HA 0.068 4.388 4.320 0.000 0.000 0.195 215 K C 0.848 177.460 176.600 0.021 0.000 1.031 215 K CA 0.217 56.514 56.287 0.017 0.000 1.079 215 K CB 0.608 33.123 32.500 0.025 0.000 0.857 215 K HN 0.416 nan 8.250 nan 0.000 0.535 216 V N -2.323 117.604 119.914 0.022 0.000 2.940 216 V HA 0.570 4.690 4.120 0.000 0.000 0.366 216 V C 0.527 176.621 176.094 -0.001 0.000 1.353 216 V CA -0.236 62.075 62.300 0.019 0.000 1.232 216 V CB 0.346 32.193 31.823 0.040 0.000 1.278 216 V HN 0.008 nan 8.190 nan 0.000 0.546 217 A N -0.143 122.674 122.820 -0.006 0.000 2.594 217 A HA 0.701 5.021 4.320 0.000 0.000 0.292 217 A C 1.658 179.231 177.584 -0.018 0.000 1.026 217 A CA 0.471 52.500 52.037 -0.013 0.000 0.983 217 A CB 0.050 19.041 19.000 -0.014 0.000 1.233 217 A HN 0.687 nan 8.150 nan 0.000 0.519 218 G N 2.017 110.807 108.800 -0.016 0.000 2.446 218 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 218 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 218 G C -0.040 174.846 174.900 -0.024 0.000 1.168 218 G CA 1.482 46.570 45.100 -0.020 0.000 0.771 218 G HN 0.495 nan 8.290 nan 0.000 0.551 219 P HA 0.161 nan 4.420 nan 0.000 0.249 219 P C 0.848 178.134 177.300 -0.023 0.000 1.241 219 P CA 0.258 63.344 63.100 -0.022 0.000 0.781 219 P CB 0.128 31.817 31.700 -0.018 0.000 1.088 220 L N -1.128 120.082 121.223 -0.023 0.000 2.630 220 L HA 0.240 4.580 4.340 0.000 0.000 0.170 220 L C 2.482 179.337 176.870 -0.025 0.000 1.724 220 L CA -0.678 54.149 54.840 -0.021 0.000 3.098 220 L CB -1.026 41.022 42.059 -0.019 0.000 2.970 220 L HN -0.253 nan 8.230 nan 0.000 0.834 221 L N -0.187 121.024 121.223 -0.020 0.000 2.127 221 L HA -0.173 4.167 4.340 0.000 0.000 0.211 221 L C 2.789 179.632 176.870 -0.045 0.000 1.089 221 L CA 1.306 56.133 54.840 -0.021 0.000 0.757 221 L CB -0.555 41.506 42.059 0.003 0.000 0.899 221 L HN 0.425 nan 8.230 nan 0.000 0.434 222 R N 0.094 120.568 120.500 -0.042 0.000 2.105 222 R HA -0.150 4.191 4.340 0.000 0.000 0.239 222 R C 2.507 178.768 176.300 -0.066 0.000 1.135 222 R CA 1.668 57.735 56.100 -0.054 0.000 0.967 222 R CB -0.436 29.838 30.300 -0.045 0.000 0.861 222 R HN 0.459 nan 8.270 nan 0.000 0.442 223 S N -0.339 115.327 115.700 -0.057 0.000 2.547 223 S HA 0.002 4.472 4.470 0.000 0.000 0.235 223 S C 1.609 176.161 174.600 -0.079 0.000 0.980 223 S CA 0.864 59.029 58.200 -0.059 0.000 0.941 223 S CB 0.327 63.501 63.200 -0.045 0.000 0.763 223 S HN 0.350 nan 8.310 nan 0.000 0.532 224 A N -0.053 122.708 122.820 -0.100 0.000 2.382 224 A HA 0.556 4.876 4.320 0.000 0.000 0.228 224 A C 0.415 177.866 177.584 -0.222 0.000 1.217 224 A CA -0.421 51.534 52.037 -0.137 0.000 0.923 224 A CB -0.021 18.909 19.000 -0.117 0.000 0.979 224 A HN 0.461 nan 8.150 nan 0.000 0.515 225 L N 2.987 124.083 121.223 -0.211 0.000 2.361 225 L HA 0.349 4.689 4.340 0.000 0.000 0.278 225 L C -2.009 174.693 176.870 -0.281 0.000 1.113 225 L CA -1.618 53.037 54.840 -0.307 0.000 0.849 225 L CB 0.525 42.484 42.059 -0.166 0.000 1.155 225 L HN 0.124 nan 8.230 nan 0.000 0.452 226 P HA 0.235 nan 4.420 nan 0.000 0.276 226 P C -1.030 176.256 177.300 -0.023 0.000 1.244 226 P CA -0.660 62.305 63.100 -0.225 0.000 0.801 226 P CB 0.845 32.381 31.700 -0.272 0.000 1.006 227 A N 0.752 123.587 122.820 0.024 0.000 2.531 227 A HA 0.410 4.730 4.320 0.000 0.000 0.236 227 A C 1.428 179.105 177.584 0.155 0.000 1.062 227 A CA 0.905 52.983 52.037 0.068 0.000 0.760 227 A CB -1.324 17.697 19.000 0.035 0.000 0.995 227 A HN 0.934 nan 8.150 nan 0.000 0.501 228 G N 0.315 109.197 108.800 0.137 0.000 2.232 228 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 228 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 228 G C -0.073 174.897 174.900 0.116 0.000 0.996 228 G CA 0.166 45.333 45.100 0.112 0.000 0.626 228 G HN 0.764 nan 8.290 nan 0.000 0.509 229 W N 0.563 121.829 121.300 -0.057 0.000 2.313 229 W HA 0.738 5.398 4.660 0.000 0.000 0.328 229 W C 0.234 176.762 176.519 0.015 0.000 1.197 229 W CA -1.043 56.266 57.345 -0.060 0.000 1.235 229 W CB 0.530 29.913 29.460 -0.128 0.000 1.158 229 W HN 0.117 nan 8.180 nan 0.000 0.578 230 F N 4.940 124.938 119.950 0.080 0.000 2.399 230 F HA 0.683 5.210 4.527 0.000 0.000 0.334 230 F C -0.775 175.081 175.800 0.093 0.000 1.097 230 F CA -1.536 56.495 58.000 0.052 0.000 1.076 230 F CB 0.505 39.499 39.000 -0.010 0.000 1.162 230 F HN 0.186 nan 8.300 nan 0.000 0.495 231 I N 4.947 125.250 120.570 -0.446 0.000 2.680 231 I HA 0.659 4.829 4.170 0.000 0.000 0.291 231 I C -1.873 173.987 176.117 -0.428 0.000 1.244 231 I CA -0.517 60.662 61.300 -0.202 0.000 1.042 231 I CB 1.630 39.600 38.000 -0.050 0.000 1.277 231 I HN 0.812 nan 8.210 nan 0.000 0.423 232 A N 5.594 128.337 122.820 -0.129 0.000 2.332 232 A HA 0.784 5.104 4.320 0.000 0.000 0.300 232 A C -1.496 176.109 177.584 0.034 0.000 1.153 232 A CA -0.390 51.615 52.037 -0.053 0.000 0.764 232 A CB 0.857 19.935 19.000 0.130 0.000 1.174 232 A HN 0.736 nan 8.150 nan 0.000 0.467 233 D N 0.942 121.347 120.400 0.008 0.000 2.652 233 D HA 0.781 5.421 4.640 0.000 0.000 0.285 233 D C -0.979 175.329 176.300 0.013 0.000 1.173 233 D CA -0.682 53.328 54.000 0.016 0.000 0.981 233 D CB 1.092 41.893 40.800 0.001 0.000 1.440 233 D HN 0.227 nan 8.370 nan 0.000 0.485 234 K N -0.266 120.137 120.400 0.004 0.000 2.565 234 K HA 0.560 4.880 4.320 0.000 0.000 0.251 234 K C -1.377 175.221 176.600 -0.004 0.000 0.956 234 K CA -0.394 55.894 56.287 0.002 0.000 0.809 234 K CB 1.564 34.068 32.500 0.005 0.000 1.267 234 K HN 0.656 nan 8.250 nan 0.000 0.438 235 S N 1.263 116.964 115.700 0.001 0.000 2.704 235 S HA 0.964 5.434 4.470 0.000 0.000 0.305 235 S C 0.024 174.646 174.600 0.037 0.000 1.107 235 S CA -0.439 57.764 58.200 0.005 0.000 0.993 235 S CB 1.787 64.983 63.200 -0.006 0.000 1.110 235 S HN 0.768 nan 8.310 nan 0.000 0.534 236 G N -0.923 107.911 108.800 0.058 0.000 2.704 236 G HA2 0.803 4.763 3.960 0.000 0.000 0.293 236 G HA3 0.803 4.763 3.960 0.000 0.000 0.293 236 G C -1.337 173.611 174.900 0.080 0.000 1.421 236 G CA -0.420 44.735 45.100 0.091 0.000 0.870 236 G HN 1.349 nan 8.290 nan 0.000 0.492 237 A N -0.179 122.682 122.820 0.068 0.000 2.606 237 A HA 0.964 5.284 4.320 0.000 0.000 0.293 237 A C -0.111 177.504 177.584 0.052 0.000 1.082 237 A CA 0.194 52.263 52.037 0.053 0.000 0.685 237 A CB 1.485 20.493 19.000 0.013 0.000 1.284 237 A HN 2.209 nan 8.150 nan 0.000 0.408 241 R N 1.497 122.014 120.500 0.028 0.000 2.849 241 R HA 0.244 4.584 4.340 0.000 0.000 0.238 241 R C 1.096 177.419 176.300 0.039 0.000 1.403 241 R CA 0.705 56.823 56.100 0.030 0.000 1.303 241 R CB -0.339 29.978 30.300 0.029 0.000 1.191 241 R HN 0.313 nan 8.270 nan 0.000 0.533 242 G N 0.108 108.930 108.800 0.038 0.000 2.189 242 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 242 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 242 G C 0.337 175.274 174.900 0.062 0.000 0.975 242 G CA 0.447 45.573 45.100 0.044 0.000 0.644 242 G HN 0.410 nan 8.290 nan 0.000 0.537 243 S N -0.264 115.482 115.700 0.077 0.000 2.573 243 S HA 0.563 5.033 4.470 0.000 0.000 0.277 243 S C 0.459 175.124 174.600 0.108 0.000 1.346 243 S CA 0.738 59.005 58.200 0.112 0.000 1.034 243 S CB 1.443 64.718 63.200 0.125 0.000 0.879 243 S HN 0.926 nan 8.310 nan 0.000 0.528 244 R N -0.011 120.570 120.500 0.135 0.000 2.680 244 R HA 0.670 5.010 4.340 0.000 0.000 0.269 244 R C -0.763 175.622 176.300 0.142 0.000 1.026 244 R CA -0.193 55.973 56.100 0.110 0.000 0.889 244 R CB 1.290 31.628 30.300 0.063 0.000 1.241 244 R HN 0.813 nan 8.270 nan 0.000 0.463 245 G N 2.091 110.948 108.800 0.095 0.000 2.677 245 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 245 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 245 G C -1.783 173.039 174.900 -0.131 0.000 1.435 245 G CA -0.522 44.563 45.100 -0.024 0.000 0.826 245 G HN 0.710 nan 8.290 nan 0.000 0.491 246 I N 0.606 120.977 120.570 -0.332 0.000 2.741 246 I HA 0.501 4.671 4.170 0.000 0.000 0.288 246 I C -1.372 174.593 176.117 -0.252 0.000 1.482 246 I CA -1.173 60.008 61.300 -0.200 0.000 1.050 246 I CB 1.843 39.777 38.000 -0.110 0.000 1.388 246 I HN 0.706 nan 8.210 nan 0.000 0.428 247 I N 4.819 125.307 120.570 -0.137 0.000 2.530 247 I HA 1.016 5.186 4.170 0.000 0.000 0.297 247 I C -0.720 175.382 176.117 -0.026 0.000 1.011 247 I CA -0.417 60.827 61.300 -0.095 0.000 1.107 247 I CB 1.905 39.885 38.000 -0.033 0.000 1.285 247 I HN 0.654 nan 8.210 nan 0.000 0.436 248 A N 3.880 126.701 122.820 0.001 0.000 2.605 248 A HA 0.867 5.187 4.320 0.000 0.000 0.294 248 A C -1.366 176.280 177.584 0.103 0.000 1.062 248 A CA -0.460 51.610 52.037 0.054 0.000 0.682 248 A CB 1.534 20.566 19.000 0.053 0.000 1.278 248 A HN 1.306 nan 8.150 nan 0.000 0.410 249 A N 1.554 124.473 122.820 0.164 0.000 2.304 249 A HA 0.780 5.100 4.320 0.000 0.000 0.314 249 A C -0.376 177.409 177.584 0.334 0.000 1.187 249 A CA -0.282 51.886 52.037 0.219 0.000 0.810 249 A CB 0.137 19.267 19.000 0.217 0.000 1.183 249 A HN 2.099 nan 8.150 nan 0.000 0.487 250 L N 0.314 121.745 121.223 0.346 0.000 2.397 250 L HA 1.103 5.443 4.340 0.000 0.000 0.251 250 L C -0.168 176.921 176.870 0.365 0.000 1.064 250 L CA -0.746 54.344 54.840 0.417 0.000 0.859 250 L CB 2.010 44.288 42.059 0.365 0.000 1.468 250 L HN 1.177 nan 8.230 nan 0.000 0.411 251 G N -0.183 108.741 108.800 0.206 0.000 2.387 251 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 251 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 251 G C -3.455 170.960 174.900 -0.808 0.000 1.509 251 G CA -0.571 44.388 45.100 -0.235 0.000 0.806 251 G HN 0.562 nan 8.290 nan 0.000 0.546 255 G N 1.286 109.998 108.800 -0.148 0.000 2.186 255 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 255 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 255 G C 0.250 175.143 174.900 -0.013 0.000 0.982 255 G CA 0.786 45.888 45.100 0.004 0.000 0.670 255 G HN 0.341 nan 8.290 nan 0.000 0.533 256 K N 0.585 120.889 120.400 -0.160 0.000 2.422 256 K HA 0.470 4.790 4.320 0.000 0.000 0.251 256 K C -2.793 173.599 176.600 -0.347 0.000 0.933 256 K CA -2.100 53.982 56.287 -0.342 0.000 0.798 256 K CB 3.252 35.600 32.500 -0.254 0.000 1.238 256 K HN -0.013 nan 8.250 nan 0.000 0.428 257 P HA 0.033 nan 4.420 nan 0.000 0.276 257 P C -0.190 177.063 177.300 -0.079 0.000 1.230 257 P CA -0.161 62.807 63.100 -0.221 0.000 0.776 257 P CB 1.089 32.594 31.700 -0.325 0.000 0.888 258 S N 1.878 117.634 115.700 0.093 0.000 2.911 258 S HA 0.268 4.738 4.470 0.000 0.000 0.261 258 S C 0.381 175.086 174.600 0.174 0.000 1.021 258 S CA -0.486 57.785 58.200 0.119 0.000 1.222 258 S CB 0.354 63.647 63.200 0.155 0.000 1.171 258 S HN 0.512 nan 8.310 nan 0.000 0.669 259 R N 0.446 121.084 120.500 0.230 0.000 2.643 259 R HA 0.560 4.900 4.340 0.000 0.000 0.269 259 R C -1.995 174.399 176.300 0.157 0.000 1.037 259 R CA -0.663 55.543 56.100 0.176 0.000 0.894 259 R CB 1.145 31.563 30.300 0.198 0.000 1.238 259 R HN 0.198 nan 8.270 nan 0.000 0.459 260 I N 3.769 124.381 120.570 0.071 0.000 2.412 260 I HA 0.449 4.619 4.170 0.000 0.000 0.296 260 I C -0.466 175.643 176.117 -0.014 0.000 0.987 260 I CA -0.755 60.571 61.300 0.044 0.000 1.180 260 I CB 1.808 39.817 38.000 0.015 0.000 1.340 260 I HN 0.310 nan 8.210 nan 0.000 0.455 261 V N 6.649 126.544 119.914 -0.031 0.000 2.623 261 V HA 0.487 4.607 4.120 0.000 0.000 0.304 261 V C -0.353 175.634 176.094 -0.179 0.000 1.054 261 V CA -0.654 61.561 62.300 -0.141 0.000 0.882 261 V CB 2.679 34.470 31.823 -0.053 0.000 1.002 261 V HN 0.433 nan 8.190 nan 0.000 0.424 262 V N 6.157 125.896 119.914 -0.292 0.000 2.588 262 V HA 0.617 4.737 4.120 0.000 0.000 0.304 262 V C -0.543 175.336 176.094 -0.359 0.000 1.042 262 V CA -0.396 61.725 62.300 -0.299 0.000 0.877 262 V CB 1.972 33.679 31.823 -0.193 0.000 0.996 262 V HN 0.723 nan 8.190 nan 0.000 0.425 263 I N 4.879 125.187 120.570 -0.436 0.000 2.569 263 I HA 0.576 4.746 4.170 0.000 0.000 0.290 263 I C -1.519 174.266 176.117 -0.553 0.000 1.088 263 I CA -0.599 60.519 61.300 -0.303 0.000 1.047 263 I CB 2.210 40.171 38.000 -0.065 0.000 1.237 263 I HN 0.465 nan 8.210 nan 0.000 0.421 264 Y N 2.630 122.756 120.300 -0.289 0.000 2.524 264 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 264 Y C 0.235 175.933 175.900 -0.338 0.000 1.005 264 Y CA -0.893 56.977 58.100 -0.384 0.000 1.025 264 Y CB 2.548 40.583 38.460 -0.708 0.000 1.275 264 Y HN 0.565 nan 8.280 nan 0.000 0.460 265 T N -3.256 111.391 114.554 0.154 0.000 2.907 265 T HA 0.363 4.713 4.350 0.000 0.000 0.292 265 T C 0.448 175.363 174.700 0.357 0.000 1.043 265 T CA -0.459 61.784 62.100 0.239 0.000 1.003 265 T CB 1.498 70.457 68.868 0.152 0.000 1.084 265 T HN 0.667 nan 8.240 nan 0.000 0.483 266 T N -1.214 113.545 114.554 0.342 0.000 3.219 266 T HA 0.507 4.857 4.350 0.000 0.000 0.249 266 T C 1.166 175.949 174.700 0.138 0.000 1.099 266 T CA 0.108 62.348 62.100 0.233 0.000 0.988 266 T CB -1.130 67.828 68.868 0.150 0.000 0.999 266 T HN 1.963 nan 8.240 nan 0.000 0.550 267 G N 0.719 109.597 108.800 0.130 0.000 2.879 267 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 267 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 267 G C -0.409 174.533 174.900 0.069 0.000 1.115 267 G CA -0.453 44.699 45.100 0.087 0.000 0.770 267 G HN 1.524 nan 8.290 nan 0.000 0.601 268 S N 0.327 116.059 115.700 0.055 0.000 2.672 268 S HA 0.690 5.160 4.470 0.000 0.000 0.271 268 S C 0.337 174.957 174.600 0.033 0.000 1.171 268 S CA -0.085 58.141 58.200 0.044 0.000 0.817 268 S CB 1.706 64.933 63.200 0.046 0.000 1.150 268 S HN 0.919 nan 8.310 nan 0.000 0.478 269 Q N 0.168 119.984 119.800 0.027 0.000 2.280 269 Q HA 0.442 4.782 4.340 0.000 0.000 0.201 269 Q C 0.669 176.680 176.000 0.018 0.000 0.890 269 Q CA 0.109 55.924 55.803 0.020 0.000 0.947 269 Q CB 0.432 29.180 28.738 0.018 0.000 1.081 269 Q HN 0.790 nan 8.270 nan 0.000 0.502 270 A N 1.591 124.423 122.820 0.020 0.000 2.425 270 A HA 0.236 4.556 4.320 0.000 0.000 0.242 270 A C 0.707 178.299 177.584 0.013 0.000 1.077 270 A CA -0.214 51.832 52.037 0.016 0.000 0.781 270 A CB 0.121 19.132 19.000 0.018 0.000 1.020 270 A HN 0.336 nan 8.150 nan 0.000 0.494 271 T N 0.274 114.833 114.554 0.009 0.000 2.855 271 T HA 0.169 4.519 4.350 0.000 0.000 0.314 271 T C 1.108 175.811 174.700 0.005 0.000 1.077 271 T CA 0.514 62.618 62.100 0.006 0.000 1.095 271 T CB 0.220 69.090 68.868 0.003 0.000 0.987 271 T HN 0.674 nan 8.240 nan 0.000 0.546 272 M N 1.135 120.736 119.600 0.002 0.000 2.106 272 M HA -0.110 4.370 4.480 0.000 0.000 0.259 272 M C 1.523 177.822 176.300 -0.002 0.000 1.068 272 M CA 1.777 57.077 55.300 -0.000 0.000 1.100 272 M CB -1.227 31.370 32.600 -0.006 0.000 1.351 272 M HN 0.736 nan 8.290 nan 0.000 0.404 273 D N -0.460 119.939 120.400 -0.003 0.000 2.144 273 D HA -0.168 4.472 4.640 0.000 0.000 0.199 273 D C 1.947 178.244 176.300 -0.004 0.000 0.984 273 D CA 1.401 55.398 54.000 -0.005 0.000 0.834 273 D CB -0.270 40.527 40.800 -0.005 0.000 0.955 273 D HN 0.491 nan 8.370 nan 0.000 0.465 274 E N 0.868 121.068 120.200 -0.001 0.000 2.107 274 E HA -0.094 4.256 4.350 0.000 0.000 0.191 274 E C 1.994 178.596 176.600 0.003 0.000 0.982 274 E CA 0.833 57.233 56.400 0.001 0.000 0.809 274 E CB 0.070 29.772 29.700 0.003 0.000 0.756 274 E HN -0.022 nan 8.360 nan 0.000 0.459 275 R N 0.486 120.990 120.500 0.007 0.000 2.073 275 R HA -0.024 4.316 4.340 0.000 0.000 0.234 275 R C 2.064 178.368 176.300 0.006 0.000 1.134 275 R CA 1.636 57.743 56.100 0.012 0.000 0.952 275 R CB -0.449 29.862 30.300 0.018 0.000 0.850 275 R HN 0.219 nan 8.270 nan 0.000 0.433 276 N N 0.180 118.880 118.700 0.000 0.000 2.084 276 N HA -0.185 4.555 4.740 0.000 0.000 0.190 276 N C 1.684 177.189 175.510 -0.009 0.000 1.030 276 N CA 1.166 54.213 53.050 -0.006 0.000 0.849 276 N CB -0.329 38.152 38.487 -0.010 0.000 1.012 276 N HN 0.171 nan 8.380 nan 0.000 0.423 277 R N 0.861 121.355 120.500 -0.010 0.000 2.119 277 R HA -0.144 4.196 4.340 0.000 0.000 0.246 277 R C 1.868 178.159 176.300 -0.014 0.000 1.146 277 R CA 1.375 57.467 56.100 -0.013 0.000 0.962 277 R CB 0.079 30.372 30.300 -0.012 0.000 0.863 277 R HN 0.239 nan 8.270 nan 0.000 0.442 278 Q N 0.045 119.839 119.800 -0.010 0.000 2.124 278 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 278 Q C 2.101 178.093 176.000 -0.013 0.000 0.977 278 Q CA 1.027 56.823 55.803 -0.012 0.000 0.850 278 Q CB -0.100 28.635 28.738 -0.004 0.000 0.901 278 Q HN 0.399 nan 8.270 nan 0.000 0.429 279 I N 0.534 121.100 120.570 -0.007 0.000 2.252 279 I HA -0.169 4.001 4.170 0.000 0.000 0.245 279 I C 2.249 178.362 176.117 -0.006 0.000 1.102 279 I CA 1.122 62.420 61.300 -0.002 0.000 1.385 279 I CB -1.477 36.522 38.000 -0.003 0.000 1.064 279 I HN 0.022 nan 8.210 nan 0.000 0.414 280 A N 0.575 123.385 122.820 -0.016 0.000 1.908 280 A HA -0.221 4.099 4.320 0.000 0.000 0.218 280 A C 2.252 179.819 177.584 -0.029 0.000 1.181 280 A CA 1.673 53.695 52.037 -0.025 0.000 0.627 280 A CB -0.643 18.338 19.000 -0.030 0.000 0.818 280 A HN 0.480 nan 8.150 nan 0.000 0.445 281 E N -0.485 119.699 120.200 -0.028 0.000 2.106 281 E HA -0.113 4.237 4.350 0.000 0.000 0.192 281 E C 1.881 178.462 176.600 -0.031 0.000 0.984 281 E CA 1.003 57.384 56.400 -0.032 0.000 0.806 281 E CB -0.248 29.433 29.700 -0.031 0.000 0.750 281 E HN 0.716 nan 8.360 nan 0.000 0.458 282 I N 0.738 121.289 120.570 -0.032 0.000 2.226 282 I HA -0.184 3.986 4.170 0.000 0.000 0.245 282 I C 2.566 178.688 176.117 0.009 0.000 1.100 282 I CA 1.173 62.448 61.300 -0.042 0.000 1.374 282 I CB -0.577 37.396 38.000 -0.046 0.000 1.057 282 I HN 0.159 nan 8.210 nan 0.000 0.413 283 G N 0.623 109.436 108.800 0.022 0.000 2.421 283 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 283 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 283 G C 1.885 176.777 174.900 -0.012 0.000 1.171 283 G CA 0.862 45.980 45.100 0.030 0.000 0.775 283 G HN 0.489 nan 8.290 nan 0.000 0.543 284 A N 0.587 123.381 122.820 -0.044 0.000 1.908 284 A HA -0.084 4.236 4.320 0.000 0.000 0.218 284 A C 2.657 180.213 177.584 -0.047 0.000 1.181 284 A CA 2.520 54.513 52.037 -0.074 0.000 0.627 284 A CB -0.837 18.122 19.000 -0.068 0.000 0.818 284 A HN 0.480 nan 8.150 nan 0.000 0.445 285 S N -0.851 114.850 115.700 0.002 0.000 2.383 285 S HA -0.123 4.347 4.470 0.000 0.000 0.227 285 S C 1.939 176.615 174.600 0.126 0.000 1.026 285 S CA 1.377 59.621 58.200 0.072 0.000 0.981 285 S CB -0.470 62.770 63.200 0.067 0.000 0.818 285 S HN 0.564 nan 8.310 nan 0.000 0.472 286 L N 1.554 122.848 121.223 0.119 0.000 2.042 286 L HA -0.019 4.321 4.340 0.000 0.000 0.210 286 L C 1.945 178.990 176.870 0.292 0.000 1.076 286 L CA 1.718 56.688 54.840 0.217 0.000 0.749 286 L CB -0.589 41.625 42.059 0.259 0.000 0.893 286 L HN 0.300 nan 8.230 nan 0.000 0.432 287 I N -0.024 120.614 120.570 0.113 0.000 2.162 287 I HA -0.252 3.918 4.170 0.000 0.000 0.238 287 I C 2.502 178.641 176.117 0.037 0.000 1.076 287 I CA 1.500 62.783 61.300 -0.028 0.000 1.353 287 I CB -1.404 36.353 38.000 -0.404 0.000 1.063 287 I HN 0.413 nan 8.210 nan 0.000 0.408 288 K N 0.333 120.676 120.400 -0.096 0.000 2.089 288 K HA -0.225 4.095 4.320 0.000 0.000 0.210 288 K C 1.497 177.900 176.600 -0.328 0.000 1.048 288 K CA 1.656 57.797 56.287 -0.243 0.000 0.926 288 K CB -0.085 32.181 32.500 -0.389 0.000 0.714 288 K HN 0.454 nan 8.250 nan 0.000 0.448 289 H N -1.187 117.862 119.070 -0.035 0.000 2.505 289 H HA -0.016 4.540 4.556 0.000 0.000 0.289 289 H C 0.344 175.690 175.328 0.029 0.000 1.052 289 H CA -0.441 55.503 56.048 -0.174 0.000 1.156 289 H CB -0.294 29.065 29.762 -0.670 0.000 1.507 289 H HN 0.328 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.356 121.300 0.094 0.000 2.388 290 W HA 0.000 4.660 4.660 0.000 0.000 0.303 290 W CA 0.000 57.454 57.345 0.182 0.000 1.226 290 W CB 0.000 29.654 29.460 0.323 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535