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 2q3h_1_A DATA FIRST_RESID 49 DATA SEQUENCE GVKCVLVGDG AVGKTSLVVS YTTXXXXXXX XPTAFDNFSA VVSVDGRPVR DATA SEQUENCE LQLCDTAGQD EFDKLRPLCY TNTDIFLLCF SVVSPSSFQN VSEKWVPEIR DATA SEQUENCE CHCPKAPIIL VGTQSDLRED VKVLIELDKC KEKPVPEEAA KLLAEEIKAA DATA SEQUENCE SYIECSALTQ KNLKEVFDAA IVAGIQYSD 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.914 3.960 -0.077 0.000 0.244 49 G C 0.000 174.914 174.900 0.023 0.000 0.946 49 G CA 0.000 45.111 45.100 0.019 0.000 0.502 50 V N 1.794 121.726 119.914 0.029 0.000 2.495 50 V HA 0.561 4.635 4.120 -0.077 0.000 0.298 50 V C 0.218 176.326 176.094 0.024 0.000 1.031 50 V CA -0.893 61.426 62.300 0.033 0.000 0.871 50 V CB 1.853 33.700 31.823 0.041 0.000 0.988 50 V HN 0.750 nan 8.190 nan 0.000 0.432 51 K N 3.732 124.139 120.400 0.012 0.000 2.253 51 K HA 0.493 4.766 4.320 -0.077 0.000 0.277 51 K C -0.914 175.645 176.600 -0.068 0.000 1.053 51 K CA -0.280 55.998 56.287 -0.014 0.000 0.892 51 K CB 0.912 33.402 32.500 -0.016 0.000 1.102 51 K HN 0.795 nan 8.250 nan 0.000 0.469 52 C N 5.220 124.486 119.300 -0.057 0.000 2.345 52 C HA 0.602 5.016 4.460 -0.077 0.000 0.323 52 C C -0.770 174.147 174.990 -0.122 0.000 1.276 52 C CA -0.475 58.485 59.018 -0.097 0.000 1.543 52 C CB 0.350 28.097 27.740 0.011 0.000 2.211 52 C HN 0.597 nan 8.230 nan 0.000 0.493 53 V N 7.282 127.027 119.914 -0.282 0.000 2.495 53 V HA 0.500 4.574 4.120 -0.077 0.000 0.298 53 V C -0.417 175.623 176.094 -0.091 0.000 1.031 53 V CA -0.424 61.757 62.300 -0.198 0.000 0.871 53 V CB 1.550 33.165 31.823 -0.346 0.000 0.988 53 V HN 0.739 nan 8.190 nan 0.000 0.432 54 L N 6.150 127.365 121.223 -0.015 0.000 2.282 54 L HA 0.769 5.063 4.340 -0.077 0.000 0.288 54 L C -0.082 176.748 176.870 -0.066 0.000 1.033 54 L CA -0.115 54.702 54.840 -0.039 0.000 0.807 54 L CB 1.710 43.742 42.059 -0.046 0.000 1.209 54 L HN 0.633 nan 8.230 nan 0.000 0.423 55 V N -0.155 119.666 119.914 -0.156 0.000 3.130 55 V HA 1.133 5.207 4.120 -0.077 0.000 0.310 55 V C -0.113 175.529 176.094 -0.753 0.000 1.158 55 V CA -0.233 61.825 62.300 -0.405 0.000 1.029 55 V CB 1.589 33.235 31.823 -0.295 0.000 1.057 55 V HN 0.987 nan 8.190 nan 0.000 0.436 56 G N 0.644 108.617 108.800 -1.379 0.000 2.353 56 G HA2 0.320 4.233 3.960 -0.077 0.000 0.308 56 G HA3 0.320 4.233 3.960 -0.077 0.000 0.308 56 G C -1.639 172.951 174.900 -0.517 0.000 1.418 56 G CA -0.600 43.725 45.100 -1.291 0.000 0.966 56 G HN 0.960 nan 8.290 nan 0.000 0.638 57 D N -0.050 120.387 120.400 0.061 0.000 2.443 57 D HA 0.419 5.013 4.640 -0.077 0.000 0.234 57 D C 1.387 177.762 176.300 0.125 0.000 1.172 57 D CA 1.344 55.522 54.000 0.297 0.000 0.878 57 D CB 0.474 41.455 40.800 0.302 0.000 1.204 57 D HN 0.828 nan 8.370 nan 0.000 0.453 58 G N -0.147 108.745 108.800 0.154 0.000 2.414 58 G HA2 0.333 4.247 3.960 -0.077 0.000 0.236 58 G HA3 0.333 4.247 3.960 -0.077 0.000 0.236 58 G C 0.802 175.742 174.900 0.066 0.000 1.293 58 G CA 0.224 45.377 45.100 0.088 0.000 0.869 58 G HN 0.957 nan 8.290 nan 0.000 0.556 59 A N 0.099 122.938 122.820 0.032 0.000 3.201 59 A HA -0.225 4.049 4.320 -0.077 0.000 0.260 59 A C 1.955 179.548 177.584 0.015 0.000 1.222 59 A CA 2.129 54.181 52.037 0.025 0.000 1.124 59 A CB -2.263 16.761 19.000 0.041 0.000 1.155 59 A HN 2.225 nan 8.150 nan 0.000 0.924 60 V N -3.513 116.406 119.914 0.007 0.000 2.667 60 V HA 0.464 4.538 4.120 -0.077 0.000 0.252 60 V C 1.952 178.019 176.094 -0.046 0.000 1.065 60 V CA 1.797 64.091 62.300 -0.009 0.000 1.083 60 V CB -0.272 31.547 31.823 -0.006 0.000 0.692 60 V HN 2.530 nan 8.190 nan 0.000 0.468 61 G N -0.040 108.730 108.800 -0.051 0.000 2.147 61 G HA2 -0.169 3.744 3.960 -0.077 0.000 0.128 61 G HA3 -0.169 3.744 3.960 -0.077 0.000 0.128 61 G C 0.459 175.315 174.900 -0.073 0.000 1.026 61 G CA 0.208 45.273 45.100 -0.059 0.000 0.693 61 G HN 0.477 nan 8.290 nan 0.000 0.499 62 K N -0.190 120.160 120.400 -0.083 0.000 2.009 62 K HA -0.070 4.204 4.320 -0.077 0.000 0.210 62 K C 2.529 179.083 176.600 -0.077 0.000 1.049 62 K CA 1.955 58.188 56.287 -0.091 0.000 0.929 62 K CB -0.328 32.104 32.500 -0.114 0.000 0.714 62 K HN 0.283 nan 8.250 nan 0.000 0.440 63 T N 1.020 115.532 114.554 -0.069 0.000 2.746 63 T HA -0.104 4.200 4.350 -0.077 0.000 0.267 63 T C 2.139 176.784 174.700 -0.092 0.000 1.039 63 T CA 1.519 63.580 62.100 -0.065 0.000 1.142 63 T CB -0.218 68.640 68.868 -0.016 0.000 0.866 63 T HN 0.144 nan 8.240 nan 0.000 0.444 64 S N 1.347 117.012 115.700 -0.060 0.000 2.383 64 S HA -0.068 4.356 4.470 -0.077 0.000 0.229 64 S C 1.908 176.479 174.600 -0.048 0.000 1.030 64 S CA 0.677 58.847 58.200 -0.050 0.000 1.002 64 S CB -0.495 62.684 63.200 -0.035 0.000 0.829 64 S HN 0.208 nan 8.310 nan 0.000 0.467 65 L N 1.725 122.924 121.223 -0.039 0.000 2.017 65 L HA -0.050 4.244 4.340 -0.077 0.000 0.208 65 L C 2.201 179.106 176.870 0.058 0.000 1.073 65 L CA 1.657 56.513 54.840 0.028 0.000 0.745 65 L CB -0.741 41.327 42.059 0.014 0.000 0.894 65 L HN 0.158 nan 8.230 nan 0.000 0.432 66 V N -1.724 118.137 119.914 -0.088 0.000 2.379 66 V HA -0.199 3.875 4.120 -0.077 0.000 0.245 66 V C 2.437 178.283 176.094 -0.414 0.000 1.044 66 V CA 1.390 63.499 62.300 -0.318 0.000 1.036 66 V CB -0.476 30.976 31.823 -0.618 0.000 0.664 66 V HN 0.284 nan 8.190 nan 0.000 0.453 67 V N -0.157 119.529 119.914 -0.379 0.000 2.343 67 V HA -0.251 3.823 4.120 -0.077 0.000 0.247 67 V C 2.699 178.725 176.094 -0.113 0.000 1.051 67 V CA 2.333 64.489 62.300 -0.241 0.000 1.036 67 V CB -0.717 31.038 31.823 -0.114 0.000 0.654 67 V HN 0.607 nan 8.190 nan 0.000 0.451 68 S N -1.054 114.612 115.700 -0.057 0.000 2.370 68 S HA -0.271 4.153 4.470 -0.077 0.000 0.226 68 S C 2.024 176.631 174.600 0.013 0.000 1.033 68 S CA 2.058 60.253 58.200 -0.008 0.000 1.011 68 S CB -0.426 62.786 63.200 0.020 0.000 0.852 68 S HN 0.682 nan 8.310 nan 0.000 0.457 69 Y N 2.282 122.503 120.300 -0.132 0.000 2.263 69 Y HA -0.015 4.488 4.550 -0.079 0.000 0.292 69 Y C 2.541 178.316 175.900 -0.208 0.000 1.130 69 Y CA 1.990 59.987 58.100 -0.171 0.000 1.179 69 Y CB -0.724 37.541 38.460 -0.324 0.000 0.998 69 Y HN 0.458 nan 8.280 nan 0.000 0.532 70 T N -2.395 111.996 114.554 -0.272 0.000 3.107 70 T HA 0.197 4.501 4.350 -0.077 0.000 0.249 70 T C 0.623 175.216 174.700 -0.180 0.000 1.096 70 T CA 0.316 62.235 62.100 -0.302 0.000 1.012 70 T CB -0.802 67.953 68.868 -0.189 0.000 0.977 70 T HN 0.359 nan 8.240 nan 0.000 0.527 81 T N -1.062 113.517 114.554 0.043 0.000 2.654 81 T HA 0.650 4.954 4.350 -0.077 0.000 0.303 81 T C 0.329 175.046 174.700 0.027 0.000 1.656 81 T CA 0.496 62.622 62.100 0.044 0.000 0.971 81 T CB 0.851 69.746 68.868 0.045 0.000 1.811 81 T HN 0.095 nan 8.240 nan 0.000 0.483 82 A N 0.352 123.198 122.820 0.044 0.000 1.835 82 A HA 0.489 4.763 4.320 -0.077 0.000 0.213 82 A C 0.104 177.559 177.584 -0.216 0.000 1.210 82 A CA 0.992 53.000 52.037 -0.048 0.000 0.605 82 A CB -0.439 18.622 19.000 0.102 0.000 0.860 82 A HN 0.498 nan 8.150 nan 0.000 0.447 83 F N -0.384 119.515 119.950 -0.085 0.000 2.469 83 F HA 0.625 5.150 4.527 -0.003 0.000 0.332 83 F C -0.420 175.353 175.800 -0.046 0.000 1.103 83 F CA -0.899 57.058 58.000 -0.072 0.000 0.979 83 F CB 1.718 40.662 39.000 -0.093 0.000 1.137 83 F HN 0.123 nan 8.300 nan 0.000 0.463 84 D N 1.048 121.520 120.400 0.120 0.000 2.655 84 D HA 0.320 4.914 4.640 -0.077 0.000 0.229 84 D C -1.444 174.818 176.300 -0.064 0.000 1.229 84 D CA -0.614 53.363 54.000 -0.039 0.000 0.807 84 D CB 1.641 42.349 40.800 -0.153 0.000 1.514 84 D HN 0.307 nan 8.370 nan 0.000 0.444 85 N N 1.352 119.896 118.700 -0.260 0.000 2.362 85 N HA 0.529 5.223 4.740 -0.077 0.000 0.298 85 N C -1.118 174.123 175.510 -0.448 0.000 1.048 85 N CA -0.207 52.744 53.050 -0.164 0.000 0.858 85 N CB 1.194 39.633 38.487 -0.079 0.000 1.218 85 N HN 0.232 nan 8.380 nan 0.000 0.488 86 F N -0.337 119.610 119.950 -0.006 0.000 2.577 86 F HA 0.483 4.963 4.527 -0.078 0.000 0.318 86 F C 0.528 176.312 175.800 -0.026 0.000 1.065 86 F CA -0.831 57.155 58.000 -0.022 0.000 0.929 86 F CB 1.967 40.946 39.000 -0.035 0.000 1.237 86 F HN 0.166 nan 8.300 nan 0.000 0.468 87 S N 1.070 116.856 115.700 0.142 0.000 2.571 87 S HA 0.908 5.331 4.470 -0.077 0.000 0.284 87 S C -1.358 173.264 174.600 0.037 0.000 1.128 87 S CA -0.287 57.953 58.200 0.066 0.000 0.970 87 S CB 1.146 64.363 63.200 0.029 0.000 1.039 87 S HN 1.028 nan 8.310 nan 0.000 0.485 88 A N 3.465 126.293 122.820 0.012 0.000 2.515 88 A HA 0.781 5.055 4.320 -0.077 0.000 0.298 88 A C -1.221 176.352 177.584 -0.018 0.000 1.059 88 A CA -0.599 51.420 52.037 -0.030 0.000 0.698 88 A CB 1.612 20.559 19.000 -0.089 0.000 1.289 88 A HN 0.765 nan 8.150 nan 0.000 0.404 89 V N 1.688 121.583 119.914 -0.031 0.000 2.432 89 V HA 0.511 4.584 4.120 -0.077 0.000 0.275 89 V C -0.254 175.825 176.094 -0.025 0.000 1.043 89 V CA -0.284 62.005 62.300 -0.017 0.000 0.925 89 V CB 1.154 32.966 31.823 -0.018 0.000 0.985 89 V HN 0.646 nan 8.190 nan 0.000 0.466 90 V N 3.356 123.275 119.914 0.008 0.000 2.656 90 V HA 0.424 4.498 4.120 -0.077 0.000 0.307 90 V C 0.127 176.241 176.094 0.033 0.000 1.051 90 V CA -0.548 61.770 62.300 0.029 0.000 0.893 90 V CB 2.130 34.016 31.823 0.106 0.000 0.999 90 V HN 0.816 nan 8.190 nan 0.000 0.426 91 S N 3.343 119.060 115.700 0.028 0.000 2.416 91 S HA 0.553 4.977 4.470 -0.077 0.000 0.287 91 S C -0.597 174.028 174.600 0.041 0.000 1.139 91 S CA -0.325 57.890 58.200 0.026 0.000 1.058 91 S CB 0.295 63.504 63.200 0.014 0.000 0.967 91 S HN 0.527 nan 8.310 nan 0.000 0.495 92 V N 5.722 125.659 119.914 0.038 0.000 2.444 92 V HA 0.351 4.424 4.120 -0.077 0.000 0.294 92 V C -0.361 175.750 176.094 0.028 0.000 1.022 92 V CA -0.803 61.521 62.300 0.040 0.000 0.850 92 V CB 1.553 33.404 31.823 0.047 0.000 0.992 92 V HN 0.960 nan 8.190 nan 0.000 0.426 93 D N 4.333 124.748 120.400 0.025 0.000 2.737 93 D HA -0.212 4.381 4.640 -0.077 0.000 0.233 93 D C 1.313 177.622 176.300 0.015 0.000 1.155 93 D CA 1.752 55.763 54.000 0.018 0.000 0.667 93 D CB -1.002 39.809 40.800 0.017 0.000 1.060 93 D HN 1.447 nan 8.370 nan 0.000 0.427 94 G N -0.614 108.195 108.800 0.015 0.000 2.175 94 G HA2 -0.329 3.585 3.960 -0.077 0.000 0.244 94 G HA3 -0.329 3.585 3.960 -0.077 0.000 0.244 94 G C 0.204 175.110 174.900 0.010 0.000 0.982 94 G CA 0.620 45.726 45.100 0.011 0.000 0.641 94 G HN 0.756 nan 8.290 nan 0.000 0.527 95 R N -0.561 119.946 120.500 0.013 0.000 2.771 95 R HA 0.799 5.092 4.340 -0.077 0.000 0.274 95 R C -3.214 173.095 176.300 0.014 0.000 0.987 95 R CA -2.523 53.584 56.100 0.011 0.000 0.908 95 R CB 0.687 30.993 30.300 0.010 0.000 1.213 95 R HN 0.093 nan 8.270 nan 0.000 0.468 96 P HA 0.285 nan 4.420 nan 0.000 0.279 96 P C -0.875 176.434 177.300 0.015 0.000 1.239 96 P CA -0.525 62.581 63.100 0.010 0.000 0.789 96 P CB 1.235 32.937 31.700 0.004 0.000 0.933 97 V N 3.444 123.370 119.914 0.021 0.000 2.709 97 V HA 0.398 4.472 4.120 -0.077 0.000 0.308 97 V C 0.434 176.543 176.094 0.025 0.000 1.062 97 V CA -0.910 61.404 62.300 0.025 0.000 0.901 97 V CB 2.187 34.031 31.823 0.034 0.000 1.003 97 V HN 0.488 nan 8.190 nan 0.000 0.425 98 R N 2.846 123.358 120.500 0.021 0.000 2.298 98 R HA 0.551 4.845 4.340 -0.077 0.000 0.310 98 R C -1.241 175.077 176.300 0.030 0.000 1.068 98 R CA -0.496 55.616 56.100 0.020 0.000 0.957 98 R CB 0.801 31.109 30.300 0.014 0.000 1.003 98 R HN 0.552 nan 8.270 nan 0.000 0.454 99 L N 4.048 125.292 121.223 0.035 0.000 2.349 99 L HA 0.297 4.590 4.340 -0.077 0.000 0.278 99 L C -0.949 175.947 176.870 0.043 0.000 0.996 99 L CA -0.127 54.740 54.840 0.045 0.000 0.825 99 L CB 1.778 43.875 42.059 0.064 0.000 1.243 99 L HN 0.626 nan 8.230 nan 0.000 0.412 100 Q N 5.246 125.072 119.800 0.043 0.000 2.290 100 Q HA 0.550 4.844 4.340 -0.077 0.000 0.259 100 Q C -1.808 174.232 176.000 0.066 0.000 0.941 100 Q CA -0.573 55.261 55.803 0.052 0.000 0.912 100 Q CB 1.172 29.932 28.738 0.037 0.000 1.244 100 Q HN 0.774 nan 8.270 nan 0.000 0.441 101 L N 3.934 125.225 121.223 0.113 0.000 2.305 101 L HA 0.492 4.786 4.340 -0.077 0.000 0.284 101 L C -0.743 176.247 176.870 0.200 0.000 1.013 101 L CA -0.916 54.005 54.840 0.134 0.000 0.819 101 L CB 1.747 43.865 42.059 0.099 0.000 1.227 101 L HN 0.709 nan 8.230 nan 0.000 0.417 102 C N 2.882 122.263 119.300 0.135 0.000 2.281 102 C HA 0.465 4.879 4.460 -0.077 0.000 0.323 102 C C -0.289 174.788 174.990 0.146 0.000 1.270 102 C CA -0.544 58.564 59.018 0.151 0.000 1.559 102 C CB 0.535 28.347 27.740 0.120 0.000 2.239 102 C HN 0.769 nan 8.230 nan 0.000 0.488 103 D N 3.661 124.169 120.400 0.179 0.000 2.233 103 D HA 0.551 5.145 4.640 -0.077 0.000 0.240 103 D C 0.074 176.353 176.300 -0.036 0.000 1.074 103 D CA 0.302 54.354 54.000 0.088 0.000 0.838 103 D CB 1.689 42.599 40.800 0.184 0.000 1.124 103 D HN 0.741 nan 8.370 nan 0.000 0.475 104 T N 0.289 114.743 114.554 -0.167 0.000 2.912 104 T HA 0.781 5.084 4.350 -0.077 0.000 0.288 104 T C -0.108 174.172 174.700 -0.700 0.000 1.030 104 T CA -1.029 60.793 62.100 -0.463 0.000 1.020 104 T CB 1.551 70.409 68.868 -0.017 0.000 1.056 104 T HN 0.379 nan 8.240 nan 0.000 0.480 105 A N 0.784 122.808 122.820 -1.328 0.000 2.363 105 A HA 0.634 4.907 4.320 -0.077 0.000 0.270 105 A C 1.300 178.745 177.584 -0.233 0.000 1.121 105 A CA -0.268 51.296 52.037 -0.787 0.000 0.800 105 A CB -0.065 18.206 19.000 -1.214 0.000 1.052 105 A HN 1.260 nan 8.150 nan 0.000 0.493 106 G N 1.207 110.026 108.800 0.031 0.000 3.088 106 G HA2 0.294 4.208 3.960 -0.077 0.000 0.217 106 G HA3 0.294 4.208 3.960 -0.077 0.000 0.217 106 G C 0.464 175.653 174.900 0.482 0.000 1.159 106 G CA -0.054 45.257 45.100 0.352 0.000 0.760 106 G HN 0.696 nan 8.290 nan 0.000 0.550 107 Q N 0.542 120.594 119.800 0.419 0.000 2.394 107 Q HA 0.237 4.531 4.340 -0.077 0.000 0.248 107 Q C 0.765 176.963 176.000 0.330 0.000 0.992 107 Q CA -0.131 55.887 55.803 0.360 0.000 0.888 107 Q CB 0.957 29.895 28.738 0.334 0.000 1.257 107 Q HN -0.013 nan 8.270 nan 0.000 0.462 108 D N 1.280 121.777 120.400 0.162 0.000 2.218 108 D HA -0.148 4.446 4.640 -0.077 0.000 0.204 108 D C 0.857 177.166 176.300 0.016 0.000 0.976 108 D CA 0.931 54.975 54.000 0.074 0.000 0.853 108 D CB 0.189 41.001 40.800 0.019 0.000 0.939 108 D HN 0.583 nan 8.370 nan 0.000 0.481 109 E N -0.628 119.527 120.200 -0.075 0.000 2.219 109 E HA -0.134 4.170 4.350 -0.077 0.000 0.198 109 E C 0.477 176.809 176.600 -0.447 0.000 0.998 109 E CA 0.676 56.879 56.400 -0.328 0.000 0.818 109 E CB -0.036 29.313 29.700 -0.585 0.000 0.741 109 E HN 0.303 nan 8.360 nan 0.000 0.477 110 F N -0.587 119.438 119.950 0.126 0.000 2.355 110 F HA 0.175 4.649 4.527 -0.088 0.000 0.340 110 F C 1.493 177.356 175.800 0.106 0.000 1.067 110 F CA -0.525 57.568 58.000 0.155 0.000 1.116 110 F CB 0.291 39.467 39.000 0.294 0.000 1.582 110 F HN -0.236 nan 8.300 nan 0.000 0.512 111 D N -0.808 119.774 120.400 0.302 0.000 2.758 111 D HA -0.288 4.306 4.640 -0.077 0.000 0.191 111 D C 1.338 177.690 176.300 0.086 0.000 1.036 111 D CA 1.631 55.709 54.000 0.131 0.000 1.030 111 D CB -0.918 39.943 40.800 0.101 0.000 1.109 111 D HN 0.570 nan 8.370 nan 0.000 0.430 112 K N 0.145 120.601 120.400 0.093 0.000 2.028 112 K HA 0.206 4.480 4.320 -0.077 0.000 0.228 112 K C 2.717 179.365 176.600 0.081 0.000 0.974 112 K CA 3.305 59.630 56.287 0.064 0.000 1.078 112 K CB -1.491 31.024 32.500 0.025 0.000 0.722 112 K HN 0.799 nan 8.250 nan 0.000 0.503 113 L N 0.902 122.212 121.223 0.145 0.000 2.156 113 L HA 0.121 4.415 4.340 -0.077 0.000 0.208 113 L C 2.709 179.541 176.870 -0.063 0.000 1.095 113 L CA 2.457 57.295 54.840 -0.003 0.000 0.770 113 L CB -1.473 40.513 42.059 -0.123 0.000 0.914 113 L HN 0.702 nan 8.230 nan 0.000 0.439 114 R N 0.195 120.758 120.500 0.105 0.000 2.112 114 R HA -0.204 4.090 4.340 -0.077 0.000 0.242 114 R C -0.171 175.927 176.300 -0.337 0.000 1.137 114 R CA 2.372 58.536 56.100 0.108 0.000 0.944 114 R CB -1.462 29.017 30.300 0.298 0.000 0.857 114 R HN 0.554 nan 8.270 nan 0.000 0.435 115 P HA -0.098 nan 4.420 nan 0.000 0.228 115 P C 0.827 177.758 177.300 -0.614 0.000 1.151 115 P CA 1.020 63.369 63.100 -1.252 0.000 0.770 115 P CB -0.083 30.836 31.700 -1.300 0.000 0.786 116 L N -1.748 119.292 121.223 -0.306 0.000 2.265 116 L HA -0.147 4.147 4.340 -0.077 0.000 0.215 116 L C 1.851 178.684 176.870 -0.062 0.000 1.117 116 L CA 1.004 55.762 54.840 -0.137 0.000 0.782 116 L CB -0.959 41.029 42.059 -0.118 0.000 0.914 116 L HN 0.079 nan 8.230 nan 0.000 0.441 117 C N -1.216 118.053 119.300 -0.053 0.000 2.522 117 C HA -0.064 4.350 4.460 -0.077 0.000 0.271 117 C C 2.195 177.370 174.990 0.307 0.000 1.425 117 C CA -0.195 58.898 59.018 0.126 0.000 1.751 117 C CB -1.061 26.819 27.740 0.234 0.000 1.775 117 C HN 0.459 nan 8.230 nan 0.000 0.557 118 Y N 0.762 121.116 120.300 0.089 0.000 2.511 118 Y HA 0.113 4.637 4.550 -0.044 0.000 0.279 118 Y C 1.490 177.465 175.900 0.124 0.000 1.157 118 Y CA -0.199 57.992 58.100 0.151 0.000 1.300 118 Y CB -1.442 37.169 38.460 0.253 0.000 1.052 118 Y HN 0.175 nan 8.280 nan 0.000 0.529 119 T N 2.974 117.670 114.554 0.238 0.000 2.867 119 T HA -0.033 4.271 4.350 -0.077 0.000 0.297 119 T C 0.532 175.312 174.700 0.133 0.000 0.989 119 T CA 0.118 62.321 62.100 0.171 0.000 1.159 119 T CB -0.087 68.849 68.868 0.113 0.000 0.928 119 T HN 0.317 nan 8.240 nan 0.000 0.538 120 N N 1.096 119.880 118.700 0.140 0.000 2.754 120 N HA -0.138 4.556 4.740 -0.077 0.000 0.248 120 N C -0.242 175.321 175.510 0.088 0.000 1.093 120 N CA 0.773 53.891 53.050 0.114 0.000 0.699 120 N CB -1.708 36.825 38.487 0.076 0.000 1.016 120 N HN 0.636 nan 8.380 nan 0.000 0.552 121 T N 0.287 114.880 114.554 0.066 0.000 2.851 121 T HA 0.127 4.431 4.350 -0.077 0.000 0.298 121 T C 1.146 175.852 174.700 0.010 0.000 0.977 121 T CA -0.225 61.813 62.100 -0.103 0.000 1.126 121 T CB 1.165 69.736 68.868 -0.495 0.000 0.916 121 T HN 0.036 nan 8.240 nan 0.000 0.529 122 D N 0.974 121.373 120.400 -0.002 0.000 2.338 122 D HA 0.187 4.781 4.640 -0.077 0.000 0.208 122 D C 0.286 176.595 176.300 0.015 0.000 0.997 122 D CA 0.397 54.501 54.000 0.173 0.000 0.880 122 D CB 0.547 41.435 40.800 0.147 0.000 0.980 122 D HN 0.349 nan 8.370 nan 0.000 0.509 123 I N -0.312 120.169 120.570 -0.148 0.000 2.710 123 I HA 0.285 4.408 4.170 -0.077 0.000 0.290 123 I C -1.982 173.953 176.117 -0.303 0.000 1.318 123 I CA -0.722 60.495 61.300 -0.139 0.000 1.045 123 I CB 1.567 39.534 38.000 -0.055 0.000 1.307 123 I HN -0.354 nan 8.210 nan 0.000 0.424 124 F N 7.003 126.883 119.950 -0.118 0.000 2.420 124 F HA 0.564 5.036 4.527 -0.090 0.000 0.342 124 F C -0.294 175.437 175.800 -0.114 0.000 1.113 124 F CA -0.520 57.402 58.000 -0.131 0.000 1.059 124 F CB 1.484 40.386 39.000 -0.162 0.000 1.128 124 F HN 0.174 nan 8.300 nan 0.000 0.475 125 L N 5.340 126.581 121.223 0.030 0.000 2.259 125 L HA 0.370 4.664 4.340 -0.077 0.000 0.288 125 L C -0.535 176.320 176.870 -0.025 0.000 1.051 125 L CA -0.364 54.451 54.840 -0.042 0.000 0.824 125 L CB 1.074 43.050 42.059 -0.138 0.000 1.206 125 L HN 0.535 nan 8.230 nan 0.000 0.429 126 L N 4.066 125.289 121.223 0.001 0.000 2.259 126 L HA 0.366 4.660 4.340 -0.077 0.000 0.288 126 L C -0.557 176.319 176.870 0.010 0.000 1.051 126 L CA -0.230 54.599 54.840 -0.018 0.000 0.824 126 L CB 0.563 42.650 42.059 0.048 0.000 1.206 126 L HN 0.707 nan 8.230 nan 0.000 0.429 127 C N 4.912 124.156 119.300 -0.094 0.000 2.358 127 C HA 0.656 5.070 4.460 -0.077 0.000 0.342 127 C C -0.121 174.910 174.990 0.068 0.000 1.234 127 C CA -0.715 58.262 59.018 -0.068 0.000 1.969 127 C CB 0.415 28.061 27.740 -0.157 0.000 2.346 127 C HN 0.703 nan 8.230 nan 0.000 0.525 128 F N 0.449 120.418 119.950 0.033 0.000 2.599 128 F HA 0.713 5.192 4.527 -0.079 0.000 0.311 128 F C -0.327 175.519 175.800 0.078 0.000 1.076 128 F CA -0.850 57.203 58.000 0.088 0.000 0.937 128 F CB 0.942 40.065 39.000 0.204 0.000 1.282 128 F HN 0.419 nan 8.300 nan 0.000 0.460 129 S N 1.254 116.993 115.700 0.065 0.000 2.537 129 S HA 0.358 4.782 4.470 -0.077 0.000 0.275 129 S C 0.993 175.640 174.600 0.080 0.000 1.272 129 S CA -0.183 57.989 58.200 -0.046 0.000 1.050 129 S CB 1.207 64.425 63.200 0.030 0.000 0.961 129 S HN 1.384 nan 8.310 nan 0.000 0.496 130 V N 3.880 123.760 119.914 -0.057 0.000 3.141 130 V HA 0.028 4.101 4.120 -0.077 0.000 0.265 130 V C 1.271 177.405 176.094 0.067 0.000 1.126 130 V CA 1.608 63.953 62.300 0.075 0.000 1.141 130 V CB -0.844 30.986 31.823 0.012 0.000 0.743 130 V HN 0.915 nan 8.190 nan 0.000 0.492 131 V N -2.153 117.791 119.914 0.049 0.000 3.342 131 V HA 0.499 4.573 4.120 -0.077 0.000 0.322 131 V C 0.698 176.833 176.094 0.067 0.000 1.370 131 V CA 0.581 62.907 62.300 0.043 0.000 1.170 131 V CB -0.320 31.515 31.823 0.021 0.000 1.101 131 V HN 0.421 nan 8.190 nan 0.000 0.442 132 S N 1.268 117.039 115.700 0.118 0.000 2.399 132 S HA 0.549 4.973 4.470 -0.077 0.000 0.215 132 S C -1.677 173.033 174.600 0.183 0.000 1.456 132 S CA -0.961 57.321 58.200 0.138 0.000 1.199 132 S CB 1.557 64.845 63.200 0.147 0.000 1.063 132 S HN 0.275 nan 8.310 nan 0.000 0.476 133 P HA -0.149 nan 4.420 nan 0.000 0.217 133 P C 1.748 179.151 177.300 0.172 0.000 1.148 133 P CA 1.313 64.500 63.100 0.145 0.000 0.828 133 P CB 0.015 31.766 31.700 0.086 0.000 0.783 134 S N -0.371 115.409 115.700 0.134 0.000 2.368 134 S HA -0.183 4.241 4.470 -0.077 0.000 0.225 134 S C 2.146 176.838 174.600 0.153 0.000 1.030 134 S CA 1.753 60.023 58.200 0.117 0.000 0.999 134 S CB -1.726 61.531 63.200 0.096 0.000 0.844 134 S HN 0.297 nan 8.310 nan 0.000 0.459 135 S N 0.925 116.751 115.700 0.210 0.000 2.402 135 S HA -0.067 4.356 4.470 -0.077 0.000 0.229 135 S C 1.604 176.384 174.600 0.299 0.000 1.021 135 S CA 0.827 59.194 58.200 0.277 0.000 0.974 135 S CB -0.963 62.419 63.200 0.303 0.000 0.800 135 S HN 0.499 nan 8.310 nan 0.000 0.484 136 F N 2.798 122.771 119.950 0.039 0.000 2.113 136 F HA -0.048 4.432 4.527 -0.077 0.000 0.297 136 F C 2.880 178.574 175.800 -0.177 0.000 1.103 136 F CA 1.807 59.625 58.000 -0.303 0.000 1.248 136 F CB -1.037 37.708 39.000 -0.424 0.000 0.999 136 F HN 0.206 nan 8.300 nan 0.000 0.475 137 Q N -0.078 119.684 119.800 -0.062 0.000 2.135 137 Q HA -0.246 4.048 4.340 -0.077 0.000 0.204 137 Q C 1.944 177.873 176.000 -0.118 0.000 0.981 137 Q CA 1.794 57.512 55.803 -0.141 0.000 0.856 137 Q CB -1.245 27.476 28.738 -0.027 0.000 0.902 137 Q HN 0.695 nan 8.270 nan 0.000 0.425 138 N N -0.506 118.191 118.700 -0.006 0.000 2.453 138 N HA -0.067 4.626 4.740 -0.077 0.000 0.183 138 N C 1.506 177.068 175.510 0.087 0.000 1.041 138 N CA 0.710 53.777 53.050 0.029 0.000 0.900 138 N CB -0.009 38.565 38.487 0.143 0.000 0.961 138 N HN 0.151 nan 8.380 nan 0.000 0.443 139 V N -0.054 119.897 119.914 0.062 0.000 2.295 139 V HA -0.242 3.832 4.120 -0.077 0.000 0.246 139 V C 2.074 178.147 176.094 -0.034 0.000 1.049 139 V CA 1.694 64.039 62.300 0.076 0.000 1.024 139 V CB -0.521 31.209 31.823 -0.155 0.000 0.648 139 V HN 0.305 nan 8.190 nan 0.000 0.447 140 S N -0.742 114.859 115.700 -0.166 0.000 2.371 140 S HA -0.148 4.276 4.470 -0.077 0.000 0.224 140 S C 1.906 176.435 174.600 -0.119 0.000 1.029 140 S CA 1.314 59.423 58.200 -0.150 0.000 0.978 140 S CB -0.211 62.871 63.200 -0.196 0.000 0.833 140 S HN 0.676 nan 8.310 nan 0.000 0.466 141 E N 0.584 120.707 120.200 -0.128 0.000 2.112 141 E HA -0.028 4.276 4.350 -0.077 0.000 0.190 141 E C 2.017 178.512 176.600 -0.175 0.000 0.979 141 E CA 0.730 57.051 56.400 -0.130 0.000 0.814 141 E CB 0.075 29.705 29.700 -0.117 0.000 0.762 141 E HN 0.367 nan 8.360 nan 0.000 0.460 142 K N -0.403 119.840 120.400 -0.263 0.000 2.353 142 K HA 0.016 4.290 4.320 -0.077 0.000 0.206 142 K C 1.622 177.972 176.600 -0.416 0.000 1.191 142 K CA -0.032 55.980 56.287 -0.459 0.000 0.897 142 K CB 0.051 32.047 32.500 -0.841 0.000 1.283 142 K HN -0.010 nan 8.250 nan 0.000 0.477 143 W N 0.929 122.221 121.300 -0.014 0.000 2.443 143 W HA -0.044 4.562 4.660 -0.090 0.000 0.296 143 W C 1.918 178.401 176.519 -0.061 0.000 1.202 143 W CA 0.143 57.480 57.345 -0.013 0.000 1.312 143 W CB -0.205 29.257 29.460 0.003 0.000 1.120 143 W HN -0.138 nan 8.180 nan 0.000 0.536 144 V N 1.202 121.177 119.914 0.101 0.000 2.307 144 V HA -0.207 3.867 4.120 -0.077 0.000 0.245 144 V C -0.508 175.570 176.094 -0.026 0.000 1.045 144 V CA 1.815 64.119 62.300 0.007 0.000 1.024 144 V CB -2.025 29.784 31.823 -0.023 0.000 0.651 144 V HN -0.034 nan 8.190 nan 0.000 0.449 145 P HA -0.203 nan 4.420 nan 0.000 0.216 145 P C 1.672 178.968 177.300 -0.008 0.000 1.153 145 P CA 1.659 64.735 63.100 -0.040 0.000 0.858 145 P CB 0.066 31.728 31.700 -0.063 0.000 0.789 146 E N -0.467 119.749 120.200 0.027 0.000 2.047 146 E HA -0.155 4.148 4.350 -0.077 0.000 0.191 146 E C 1.963 178.690 176.600 0.211 0.000 0.987 146 E CA 0.938 57.430 56.400 0.154 0.000 0.799 146 E CB -0.511 29.308 29.700 0.200 0.000 0.752 146 E HN 0.120 nan 8.360 nan 0.000 0.449 147 I N 0.633 121.216 120.570 0.021 0.000 2.226 147 I HA -0.256 3.868 4.170 -0.077 0.000 0.245 147 I C 2.571 178.585 176.117 -0.171 0.000 1.100 147 I CA 0.883 62.000 61.300 -0.305 0.000 1.374 147 I CB -0.148 37.459 38.000 -0.655 0.000 1.057 147 I HN 0.059 nan 8.210 nan 0.000 0.413 148 R N -0.297 120.147 120.500 -0.094 0.000 2.148 148 R HA -0.108 4.186 4.340 -0.077 0.000 0.223 148 R C 2.353 178.636 176.300 -0.029 0.000 1.088 148 R CA 1.022 57.084 56.100 -0.062 0.000 0.985 148 R CB -1.140 29.126 30.300 -0.056 0.000 0.880 148 R HN 0.452 nan 8.270 nan 0.000 0.451 149 C N 0.175 119.459 119.300 -0.026 0.000 2.432 149 C HA -0.126 4.287 4.460 -0.077 0.000 0.277 149 C C 2.352 177.258 174.990 -0.140 0.000 1.249 149 C CA 1.119 60.073 59.018 -0.106 0.000 1.725 149 C CB -0.668 26.968 27.740 -0.173 0.000 2.028 149 C HN 0.489 nan 8.230 nan 0.000 0.477 150 H N -1.701 117.428 119.070 0.098 0.000 2.418 150 H HA 0.196 4.718 4.556 -0.056 0.000 0.300 150 H C 0.943 176.372 175.328 0.168 0.000 1.041 150 H CA 1.320 57.473 56.048 0.174 0.000 1.364 150 H CB 0.074 30.045 29.762 0.349 0.000 1.439 150 H HN 0.414 nan 8.280 nan 0.000 0.540 151 C N 2.752 122.188 119.300 0.226 0.000 3.188 151 C HA 0.211 4.625 4.460 -0.077 0.000 0.230 151 C C -1.548 173.477 174.990 0.058 0.000 1.239 151 C CA -1.302 57.824 59.018 0.180 0.000 1.494 151 C CB 1.153 29.073 27.740 0.301 0.000 1.798 151 C HN 0.401 nan 8.230 nan 0.000 0.458 152 P HA -0.055 nan 4.420 nan 0.000 0.226 152 P C 1.399 178.702 177.300 0.006 0.000 1.153 152 P CA 1.681 64.787 63.100 0.011 0.000 0.777 152 P CB 0.315 32.028 31.700 0.021 0.000 0.794 153 K N 0.019 120.441 120.400 0.037 0.000 2.284 153 K HA 0.392 4.666 4.320 -0.077 0.000 0.198 153 K C 1.479 177.948 176.600 -0.218 0.000 1.048 153 K CA 0.733 57.041 56.287 0.034 0.000 0.987 153 K CB -0.969 31.671 32.500 0.233 0.000 0.800 153 K HN 0.316 nan 8.250 nan 0.000 0.486 154 A N 2.855 125.493 122.820 -0.303 0.000 2.511 154 A HA 0.442 4.715 4.320 -0.077 0.000 0.242 154 A C -2.101 175.288 177.584 -0.325 0.000 1.069 154 A CA -0.906 50.776 52.037 -0.592 0.000 0.763 154 A CB -0.220 18.749 19.000 -0.052 0.000 1.001 154 A HN 0.395 nan 8.150 nan 0.000 0.498 155 P HA 0.340 nan 4.420 nan 0.000 0.272 155 P C -0.763 176.530 177.300 -0.012 0.000 1.223 155 P CA 0.199 63.225 63.100 -0.124 0.000 0.784 155 P CB 0.696 32.347 31.700 -0.081 0.000 0.923 156 I N 2.171 122.744 120.570 0.005 0.000 2.465 156 I HA 0.390 4.514 4.170 -0.077 0.000 0.291 156 I C 0.202 176.336 176.117 0.027 0.000 1.014 156 I CA -0.960 60.364 61.300 0.041 0.000 1.093 156 I CB 1.793 39.802 38.000 0.015 0.000 1.267 156 I HN 0.139 nan 8.210 nan 0.000 0.431 157 I N 6.207 126.791 120.570 0.023 0.000 2.404 157 I HA 0.262 4.386 4.170 -0.077 0.000 0.293 157 I C -0.579 175.563 176.117 0.043 0.000 0.992 157 I CA -0.810 60.496 61.300 0.010 0.000 1.149 157 I CB 1.914 39.883 38.000 -0.053 0.000 1.315 157 I HN 0.325 nan 8.210 nan 0.000 0.446 158 L N 8.567 129.861 121.223 0.118 0.000 2.315 158 L HA 0.382 4.676 4.340 -0.077 0.000 0.283 158 L C -0.575 176.440 176.870 0.242 0.000 1.089 158 L CA 0.097 55.085 54.840 0.246 0.000 0.833 158 L CB 0.893 43.171 42.059 0.365 0.000 1.170 158 L HN 0.304 nan 8.230 nan 0.000 0.442 159 V N 5.179 125.170 119.914 0.129 0.000 2.378 159 V HA 0.593 4.666 4.120 -0.077 0.000 0.288 159 V C 0.649 176.602 176.094 -0.235 0.000 1.016 159 V CA -0.501 61.733 62.300 -0.110 0.000 0.840 159 V CB 1.248 32.940 31.823 -0.219 0.000 0.994 159 V HN 0.885 nan 8.190 nan 0.000 0.431 160 G N 3.055 111.659 108.800 -0.327 0.000 2.320 160 G HA2 0.564 4.478 3.960 -0.077 0.000 0.300 160 G HA3 0.564 4.478 3.960 -0.077 0.000 0.300 160 G C 0.143 174.773 174.900 -0.449 0.000 1.126 160 G CA -0.087 44.609 45.100 -0.674 0.000 0.896 160 G HN 0.751 nan 8.290 nan 0.000 0.436 161 T N -0.110 114.177 114.554 -0.444 0.000 2.936 161 T HA 0.472 4.775 4.350 -0.077 0.000 0.282 161 T C 0.374 174.970 174.700 -0.174 0.000 1.003 161 T CA -0.488 61.459 62.100 -0.256 0.000 1.005 161 T CB 1.318 70.063 68.868 -0.205 0.000 1.097 161 T HN 0.696 nan 8.240 nan 0.000 0.532 162 Q N -0.186 119.544 119.800 -0.117 0.000 2.475 162 Q HA -0.221 4.072 4.340 -0.077 0.000 0.280 162 Q C 1.361 177.322 176.000 -0.065 0.000 1.234 162 Q CA 0.543 56.301 55.803 -0.075 0.000 0.873 162 Q CB -2.305 26.401 28.738 -0.054 0.000 1.256 162 Q HN 0.988 nan 8.270 nan 0.000 0.475 163 S N 0.014 115.669 115.700 -0.076 0.000 2.400 163 S HA -0.220 4.204 4.470 -0.077 0.000 0.232 163 S C 1.448 176.026 174.600 -0.036 0.000 1.025 163 S CA 1.406 59.572 58.200 -0.056 0.000 0.993 163 S CB -0.207 62.954 63.200 -0.065 0.000 0.808 163 S HN 0.654 nan 8.310 nan 0.000 0.478 164 D N 2.056 122.435 120.400 -0.035 0.000 2.221 164 D HA -0.154 4.440 4.640 -0.077 0.000 0.204 164 D C 1.832 178.121 176.300 -0.018 0.000 0.982 164 D CA 0.880 54.866 54.000 -0.024 0.000 0.857 164 D CB -0.481 40.306 40.800 -0.022 0.000 0.934 164 D HN 0.479 nan 8.370 nan 0.000 0.475 165 L N -0.072 121.140 121.223 -0.018 0.000 2.552 165 L HA 0.056 4.349 4.340 -0.077 0.000 0.227 165 L C 2.651 179.517 176.870 -0.007 0.000 1.146 165 L CA 0.113 54.946 54.840 -0.011 0.000 0.858 165 L CB -0.217 41.837 42.059 -0.009 0.000 0.969 165 L HN -0.108 nan 8.230 nan 0.000 0.451 166 R N 0.505 121.000 120.500 -0.010 0.000 2.159 166 R HA -0.154 4.140 4.340 -0.077 0.000 0.237 166 R C 0.940 177.237 176.300 -0.005 0.000 1.131 166 R CA 1.098 57.194 56.100 -0.006 0.000 0.982 166 R CB -0.068 30.227 30.300 -0.007 0.000 0.868 166 R HN 0.463 nan 8.270 nan 0.000 0.453 167 E N 0.202 120.398 120.200 -0.006 0.000 2.569 167 E HA 0.040 4.343 4.350 -0.077 0.000 0.205 167 E C -0.669 175.929 176.600 -0.004 0.000 1.006 167 E CA -0.193 56.204 56.400 -0.005 0.000 0.985 167 E CB 0.460 30.156 29.700 -0.006 0.000 1.060 167 E HN 0.169 nan 8.360 nan 0.000 0.460 168 D N 1.117 121.516 120.400 -0.003 0.000 2.329 168 D HA 0.060 4.653 4.640 -0.077 0.000 0.232 168 D C 1.238 177.538 176.300 0.000 0.000 1.088 168 D CA -0.285 53.714 54.000 -0.001 0.000 0.835 168 D CB 1.855 42.654 40.800 -0.001 0.000 1.078 168 D HN -0.148 nan 8.370 nan 0.000 0.495 169 V N 4.214 124.128 119.914 0.001 0.000 2.287 169 V HA -0.280 3.794 4.120 -0.077 0.000 0.248 169 V C 2.700 178.796 176.094 0.003 0.000 1.053 169 V CA 1.571 63.872 62.300 0.002 0.000 1.027 169 V CB -0.457 31.367 31.823 0.001 0.000 0.646 169 V HN 0.456 nan 8.190 nan 0.000 0.447 170 K N -0.685 119.718 120.400 0.004 0.000 2.063 170 K HA -0.146 4.128 4.320 -0.077 0.000 0.208 170 K C 2.074 178.678 176.600 0.007 0.000 1.048 170 K CA 1.423 57.713 56.287 0.005 0.000 0.928 170 K CB -0.855 31.648 32.500 0.005 0.000 0.713 170 K HN 0.480 nan 8.250 nan 0.000 0.442 171 V N 1.118 121.036 119.914 0.007 0.000 2.358 171 V HA -0.180 3.893 4.120 -0.077 0.000 0.246 171 V C 2.238 178.337 176.094 0.009 0.000 1.047 171 V CA 1.806 64.112 62.300 0.009 0.000 1.035 171 V CB -0.520 31.308 31.823 0.008 0.000 0.658 171 V HN 0.310 nan 8.190 nan 0.000 0.452 172 L N -0.819 120.408 121.223 0.006 0.000 2.056 172 L HA -0.154 4.139 4.340 -0.077 0.000 0.207 172 L C 2.341 179.215 176.870 0.006 0.000 1.078 172 L CA 1.546 56.389 54.840 0.005 0.000 0.749 172 L CB -0.472 41.589 42.059 0.003 0.000 0.901 172 L HN 0.252 nan 8.230 nan 0.000 0.433 173 I N -0.489 120.085 120.570 0.006 0.000 2.208 173 I HA -0.254 3.869 4.170 -0.077 0.000 0.245 173 I C 2.611 178.733 176.117 0.008 0.000 1.097 173 I CA 1.058 62.361 61.300 0.006 0.000 1.363 173 I CB -0.226 37.778 38.000 0.006 0.000 1.051 173 I HN 0.290 nan 8.210 nan 0.000 0.413 174 E N 0.681 120.887 120.200 0.010 0.000 2.047 174 E HA -0.148 4.156 4.350 -0.077 0.000 0.191 174 E C 2.348 178.956 176.600 0.014 0.000 0.987 174 E CA 1.084 57.492 56.400 0.013 0.000 0.799 174 E CB -0.366 29.342 29.700 0.014 0.000 0.752 174 E HN 0.473 nan 8.360 nan 0.000 0.449 175 L N 0.791 122.023 121.223 0.015 0.000 2.079 175 L HA -0.222 4.072 4.340 -0.077 0.000 0.210 175 L C 2.201 179.079 176.870 0.013 0.000 1.081 175 L CA 1.503 56.352 54.840 0.016 0.000 0.752 175 L CB -0.312 41.757 42.059 0.016 0.000 0.896 175 L HN 0.085 nan 8.230 nan 0.000 0.433 176 D N -0.155 120.251 120.400 0.010 0.000 2.312 176 D HA -0.146 4.448 4.640 -0.077 0.000 0.211 176 D C 2.031 178.336 176.300 0.008 0.000 0.964 176 D CA 0.782 54.787 54.000 0.008 0.000 0.877 176 D CB 0.190 40.993 40.800 0.006 0.000 0.924 176 D HN 0.128 nan 8.370 nan 0.000 0.515 177 K N -0.837 119.569 120.400 0.010 0.000 2.152 177 K HA -0.055 4.219 4.320 -0.077 0.000 0.206 177 K C 1.026 177.632 176.600 0.010 0.000 1.048 177 K CA 0.904 57.197 56.287 0.010 0.000 0.933 177 K CB 0.030 32.536 32.500 0.011 0.000 0.721 177 K HN 0.234 nan 8.250 nan 0.000 0.447 178 C N 1.073 120.381 119.300 0.012 0.000 2.668 178 C HA 0.259 4.673 4.460 -0.077 0.000 0.301 178 C C -0.247 174.750 174.990 0.012 0.000 1.351 178 C CA -0.714 58.312 59.018 0.013 0.000 1.757 178 C CB -0.675 27.075 27.740 0.016 0.000 2.179 178 C HN 0.384 nan 8.230 nan 0.000 0.586 179 K N 1.262 121.668 120.400 0.010 0.000 3.071 179 K HA -0.181 4.092 4.320 -0.077 0.000 0.265 179 K C -0.134 176.471 176.600 0.009 0.000 1.060 179 K CA 0.966 57.258 56.287 0.008 0.000 0.767 179 K CB -1.291 31.213 32.500 0.007 0.000 1.241 179 K HN 0.712 nan 8.250 nan 0.000 0.486 180 E N 0.280 120.487 120.200 0.011 0.000 2.239 180 E HA 0.461 4.765 4.350 -0.077 0.000 0.261 180 E C 0.052 176.656 176.600 0.007 0.000 1.016 180 E CA -0.840 55.568 56.400 0.012 0.000 0.882 180 E CB 1.386 31.098 29.700 0.021 0.000 1.190 180 E HN 0.006 nan 8.360 nan 0.000 0.415 181 K N 0.818 121.220 120.400 0.003 0.000 2.533 181 K HA 0.426 4.700 4.320 -0.077 0.000 0.272 181 K C -2.733 173.862 176.600 -0.009 0.000 0.985 181 K CA -1.970 54.315 56.287 -0.004 0.000 0.876 181 K CB 1.385 33.878 32.500 -0.011 0.000 1.452 181 K HN 0.254 nan 8.250 nan 0.000 0.439 182 P HA 0.017 nan 4.420 nan 0.000 0.269 182 P C -0.435 176.831 177.300 -0.058 0.000 1.217 182 P CA -0.427 62.662 63.100 -0.017 0.000 0.783 182 P CB 0.356 32.050 31.700 -0.011 0.000 0.898 183 V N 4.185 124.043 119.914 -0.093 0.000 2.485 183 V HA 0.081 4.155 4.120 -0.077 0.000 0.287 183 V C -1.825 174.145 176.094 -0.207 0.000 1.022 183 V CA -1.006 61.138 62.300 -0.261 0.000 1.067 183 V CB -0.266 31.266 31.823 -0.485 0.000 0.967 183 V HN 0.582 nan 8.190 nan 0.000 0.479 184 P HA 0.072 nan 4.420 nan 0.000 0.268 184 P C 0.910 178.122 177.300 -0.147 0.000 1.205 184 P CA -0.076 62.949 63.100 -0.125 0.000 0.771 184 P CB 0.691 32.333 31.700 -0.097 0.000 0.858 185 E N 1.648 121.816 120.200 -0.054 0.000 2.118 185 E HA -0.253 4.051 4.350 -0.077 0.000 0.195 185 E C 1.470 178.032 176.600 -0.062 0.000 0.992 185 E CA 1.439 57.839 56.400 -0.001 0.000 0.804 185 E CB 0.167 29.930 29.700 0.105 0.000 0.741 185 E HN 0.288 nan 8.360 nan 0.000 0.458 186 E N -0.446 119.729 120.200 -0.042 0.000 2.085 186 E HA -0.218 4.085 4.350 -0.077 0.000 0.194 186 E C 1.878 178.441 176.600 -0.062 0.000 0.994 186 E CA 0.975 57.355 56.400 -0.034 0.000 0.801 186 E CB -0.440 29.248 29.700 -0.020 0.000 0.743 186 E HN 0.558 nan 8.360 nan 0.000 0.453 187 A N 0.587 123.347 122.820 -0.101 0.000 1.898 187 A HA 0.056 4.329 4.320 -0.077 0.000 0.216 187 A C 2.513 180.081 177.584 -0.027 0.000 1.181 187 A CA 1.921 53.920 52.037 -0.064 0.000 0.620 187 A CB -0.851 18.075 19.000 -0.123 0.000 0.819 187 A HN 0.487 nan 8.150 nan 0.000 0.442 188 A N -0.253 122.409 122.820 -0.264 0.000 1.902 188 A HA -0.160 4.114 4.320 -0.077 0.000 0.217 188 A C 2.124 179.514 177.584 -0.322 0.000 1.181 188 A CA 1.861 53.657 52.037 -0.402 0.000 0.623 188 A CB -0.399 17.891 19.000 -1.184 0.000 0.818 188 A HN 0.540 nan 8.150 nan 0.000 0.443 189 K N -1.015 119.254 120.400 -0.218 0.000 2.057 189 K HA -0.053 4.220 4.320 -0.077 0.000 0.206 189 K C 1.931 178.537 176.600 0.010 0.000 1.050 189 K CA 1.247 57.529 56.287 -0.008 0.000 0.935 189 K CB -0.304 32.230 32.500 0.057 0.000 0.715 189 K HN 0.395 nan 8.250 nan 0.000 0.439 190 L N 1.245 122.465 121.223 -0.005 0.000 2.017 190 L HA -0.131 4.163 4.340 -0.077 0.000 0.208 190 L C 2.030 178.900 176.870 -0.001 0.000 1.073 190 L CA 1.347 56.190 54.840 0.004 0.000 0.745 190 L CB -0.521 41.540 42.059 0.004 0.000 0.894 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 L N 0.112 121.334 121.223 -0.001 0.000 2.042 191 L HA -0.138 4.155 4.340 -0.077 0.000 0.210 191 L C 2.557 179.412 176.870 -0.025 0.000 1.076 191 L CA 2.116 56.929 54.840 -0.046 0.000 0.749 191 L CB -1.157 40.831 42.059 -0.120 0.000 0.893 191 L HN 0.324 nan 8.230 nan 0.000 0.432 192 A N -0.772 122.059 122.820 0.018 0.000 1.917 192 A HA -0.286 3.988 4.320 -0.077 0.000 0.219 192 A C 2.154 179.759 177.584 0.034 0.000 1.182 192 A CA 2.106 54.177 52.037 0.058 0.000 0.633 192 A CB -0.709 18.370 19.000 0.132 0.000 0.819 192 A HN 0.643 nan 8.150 nan 0.000 0.448 193 E N -0.725 119.491 120.200 0.026 0.000 2.051 193 E HA -0.139 4.165 4.350 -0.077 0.000 0.192 193 E C 2.153 178.753 176.600 -0.000 0.000 0.991 193 E CA 1.386 57.796 56.400 0.015 0.000 0.799 193 E CB -0.204 29.504 29.700 0.014 0.000 0.748 193 E HN 0.645 nan 8.360 nan 0.000 0.449 194 E N 0.769 120.961 120.200 -0.013 0.000 2.085 194 E HA -0.167 4.137 4.350 -0.077 0.000 0.194 194 E C 2.131 178.713 176.600 -0.029 0.000 0.994 194 E CA 1.337 57.721 56.400 -0.026 0.000 0.801 194 E CB -0.637 29.038 29.700 -0.043 0.000 0.743 194 E HN 0.598 nan 8.360 nan 0.000 0.453 195 I N -2.684 117.867 120.570 -0.032 0.000 3.564 195 I HA 0.177 4.300 4.170 -0.077 0.000 0.294 195 I C 0.083 176.190 176.117 -0.017 0.000 1.289 195 I CA 0.366 61.647 61.300 -0.032 0.000 1.325 195 I CB -0.050 37.926 38.000 -0.040 0.000 1.039 195 I HN -0.070 nan 8.210 nan 0.000 0.474 196 K N 0.984 121.380 120.400 -0.007 0.000 3.125 196 K HA -0.140 4.134 4.320 -0.077 0.000 0.268 196 K C 0.310 176.912 176.600 0.005 0.000 1.078 196 K CA 0.817 57.105 56.287 0.000 0.000 0.775 196 K CB -2.119 30.378 32.500 -0.005 0.000 1.253 196 K HN 0.676 nan 8.250 nan 0.000 0.486 197 A N 0.118 122.948 122.820 0.016 0.000 2.386 197 A HA 0.564 4.838 4.320 -0.077 0.000 0.248 197 A C 1.702 179.304 177.584 0.031 0.000 1.082 197 A CA 0.571 52.625 52.037 0.029 0.000 0.789 197 A CB 0.587 19.622 19.000 0.058 0.000 1.025 197 A HN 0.464 nan 8.150 nan 0.000 0.490 198 A N 1.415 124.249 122.820 0.025 0.000 1.933 198 A HA 0.273 4.547 4.320 -0.077 0.000 0.218 198 A C 1.236 178.838 177.584 0.030 0.000 1.175 198 A CA 2.025 54.075 52.037 0.022 0.000 0.628 198 A CB -0.645 18.362 19.000 0.012 0.000 0.814 198 A HN 2.176 nan 8.150 nan 0.000 0.444 199 S N -4.117 111.610 115.700 0.044 0.000 2.636 199 S HA 0.472 4.896 4.470 -0.077 0.000 0.266 199 S C -1.204 173.473 174.600 0.128 0.000 1.147 199 S CA -0.628 57.611 58.200 0.065 0.000 0.815 199 S CB 0.561 63.773 63.200 0.020 0.000 1.119 199 S HN 0.830 nan 8.310 nan 0.000 0.470 200 Y N 1.167 121.481 120.300 0.024 0.000 2.335 200 Y HA 0.808 5.311 4.550 -0.078 0.000 0.338 200 Y C -1.118 174.784 175.900 0.004 0.000 0.977 200 Y CA -1.271 56.855 58.100 0.045 0.000 1.114 200 Y CB 0.815 39.328 38.460 0.088 0.000 1.182 200 Y HN 0.776 nan 8.280 nan 0.000 0.463 201 I N 5.871 126.031 120.570 -0.682 0.000 2.533 201 I HA 0.331 4.454 4.170 -0.077 0.000 0.290 201 I C -0.962 174.640 176.117 -0.857 0.000 1.056 201 I CA -0.889 60.025 61.300 -0.644 0.000 1.057 201 I CB 2.254 40.037 38.000 -0.361 0.000 1.240 201 I HN 0.599 nan 8.210 nan 0.000 0.423 202 E N 5.750 125.525 120.200 -0.708 0.000 2.171 202 E HA 0.648 4.952 4.350 -0.077 0.000 0.271 202 E C -1.237 175.192 176.600 -0.286 0.000 0.916 202 E CA -0.547 55.565 56.400 -0.480 0.000 0.774 202 E CB 1.858 31.384 29.700 -0.290 0.000 1.128 202 E HN 0.800 nan 8.360 nan 0.000 0.403 203 C N 1.257 120.413 119.300 -0.240 0.000 3.323 203 C HA 0.857 5.270 4.460 -0.077 0.000 0.324 203 C C -0.752 174.158 174.990 -0.133 0.000 1.428 203 C CA -0.872 58.039 59.018 -0.178 0.000 1.368 203 C CB 1.253 28.870 27.740 -0.204 0.000 1.731 203 C HN 0.579 nan 8.230 nan 0.000 0.455 204 S N -0.300 115.344 115.700 -0.094 0.000 2.672 204 S HA 0.642 5.066 4.470 -0.077 0.000 0.291 204 S C 0.575 175.149 174.600 -0.044 0.000 1.145 204 S CA 0.302 58.462 58.200 -0.067 0.000 1.013 204 S CB 1.421 64.591 63.200 -0.049 0.000 1.017 204 S HN 1.954 nan 8.310 nan 0.000 0.487 205 A N 4.441 127.238 122.820 -0.039 0.000 2.015 205 A HA 0.061 4.335 4.320 -0.077 0.000 0.219 205 A C 1.799 179.376 177.584 -0.011 0.000 1.163 205 A CA 1.204 53.232 52.037 -0.015 0.000 0.646 205 A CB -0.528 18.460 19.000 -0.020 0.000 0.806 205 A HN 0.838 nan 8.150 nan 0.000 0.448 206 L N 0.249 121.461 121.223 -0.018 0.000 2.007 206 L HA -0.077 4.217 4.340 -0.077 0.000 0.205 206 L C 2.611 179.474 176.870 -0.011 0.000 1.073 206 L CA 2.936 57.768 54.840 -0.014 0.000 0.744 206 L CB -0.862 41.187 42.059 -0.016 0.000 0.898 206 L HN 0.474 nan 8.230 nan 0.000 0.435 207 T N -4.207 110.338 114.554 -0.014 0.000 3.081 207 T HA 0.028 4.332 4.350 -0.077 0.000 0.255 207 T C 0.973 175.669 174.700 -0.007 0.000 1.113 207 T CA 0.504 62.597 62.100 -0.012 0.000 1.082 207 T CB -0.126 68.733 68.868 -0.016 0.000 0.939 207 T HN 0.565 nan 8.240 nan 0.000 0.506 208 Q N -0.294 119.504 119.800 -0.004 0.000 2.416 208 Q HA -0.188 4.106 4.340 -0.077 0.000 0.235 208 Q C 0.072 176.072 176.000 0.000 0.000 0.773 208 Q CA 0.852 56.662 55.803 0.011 0.000 1.286 208 Q CB -1.723 27.030 28.738 0.026 0.000 1.556 208 Q HN 0.725 nan 8.270 nan 0.000 0.650 209 K N 1.521 121.909 120.400 -0.020 0.000 2.453 209 K HA -0.026 4.248 4.320 -0.077 0.000 0.280 209 K C 0.416 176.983 176.600 -0.055 0.000 1.045 209 K CA 0.678 56.945 56.287 -0.034 0.000 1.059 209 K CB 0.279 32.754 32.500 -0.042 0.000 0.901 209 K HN 0.177 nan 8.250 nan 0.000 0.475 210 N N 2.027 120.695 118.700 -0.052 0.000 2.713 210 N HA -0.245 4.449 4.740 -0.077 0.000 0.251 210 N C 0.411 175.865 175.510 -0.093 0.000 1.117 210 N CA 0.951 53.953 53.050 -0.081 0.000 0.770 210 N CB -0.975 37.434 38.487 -0.130 0.000 1.137 210 N HN 0.537 nan 8.380 nan 0.000 0.566 211 L N 1.565 122.769 121.223 -0.032 0.000 2.027 211 L HA -0.097 4.196 4.340 -0.077 0.000 0.206 211 L C 2.447 179.350 176.870 0.056 0.000 1.074 211 L CA 2.547 57.391 54.840 0.005 0.000 0.745 211 L CB -0.782 41.348 42.059 0.118 0.000 0.898 211 L HN 0.246 nan 8.230 nan 0.000 0.433 212 K N -0.449 120.037 120.400 0.143 0.000 2.074 212 K HA -0.236 4.037 4.320 -0.077 0.000 0.209 212 K C 1.992 178.625 176.600 0.055 0.000 1.048 212 K CA 1.923 58.326 56.287 0.193 0.000 0.926 212 K CB -0.524 32.074 32.500 0.163 0.000 0.713 212 K HN 0.567 nan 8.250 nan 0.000 0.444 213 E N 0.091 120.277 120.200 -0.023 0.000 2.110 213 E HA -0.063 4.241 4.350 -0.077 0.000 0.193 213 E C 2.072 178.578 176.600 -0.156 0.000 0.988 213 E CA 1.448 57.805 56.400 -0.072 0.000 0.804 213 E CB -0.415 29.234 29.700 -0.085 0.000 0.745 213 E HN 0.289 nan 8.360 nan 0.000 0.458 214 V N 0.215 119.961 119.914 -0.280 0.000 2.287 214 V HA -0.260 3.814 4.120 -0.077 0.000 0.248 214 V C 1.784 177.551 176.094 -0.545 0.000 1.053 214 V CA 1.833 63.836 62.300 -0.494 0.000 1.027 214 V CB -0.465 30.901 31.823 -0.762 0.000 0.646 214 V HN 0.224 nan 8.190 nan 0.000 0.447 215 F N -0.177 119.576 119.950 -0.328 0.000 2.293 215 F HA -0.054 4.425 4.527 -0.081 0.000 0.297 215 F C 2.331 178.042 175.800 -0.148 0.000 1.089 215 F CA 1.337 59.135 58.000 -0.337 0.000 1.377 215 F CB -0.593 37.948 39.000 -0.764 0.000 1.051 215 F HN 0.208 nan 8.300 nan 0.000 0.511 216 D N 0.620 121.051 120.400 0.052 0.000 2.092 216 D HA -0.212 4.381 4.640 -0.077 0.000 0.193 216 D C 2.347 178.650 176.300 0.005 0.000 0.994 216 D CA 1.494 55.522 54.000 0.046 0.000 0.828 216 D CB 0.001 40.823 40.800 0.037 0.000 0.963 216 D HN 0.237 nan 8.370 nan 0.000 0.450 217 A N 1.173 123.966 122.820 -0.045 0.000 1.908 217 A HA -0.121 4.153 4.320 -0.077 0.000 0.218 217 A C 2.444 180.001 177.584 -0.045 0.000 1.181 217 A CA 2.618 54.623 52.037 -0.054 0.000 0.627 217 A CB -0.884 18.060 19.000 -0.094 0.000 0.818 217 A HN 0.381 nan 8.150 nan 0.000 0.445 218 A N -0.187 122.592 122.820 -0.069 0.000 1.883 218 A HA -0.112 4.162 4.320 -0.077 0.000 0.217 218 A C 2.141 179.734 177.584 0.014 0.000 1.186 218 A CA 1.631 53.644 52.037 -0.040 0.000 0.624 218 A CB -0.611 18.364 19.000 -0.043 0.000 0.822 218 A HN 0.509 nan 8.150 nan 0.000 0.444 219 I N -0.626 119.967 120.570 0.039 0.000 2.252 219 I HA -0.201 3.922 4.170 -0.077 0.000 0.245 219 I C 2.363 178.505 176.117 0.041 0.000 1.102 219 I CA 1.021 62.351 61.300 0.051 0.000 1.385 219 I CB -0.284 37.756 38.000 0.067 0.000 1.064 219 I HN 0.154 nan 8.210 nan 0.000 0.414 220 V N 1.019 120.952 119.914 0.031 0.000 2.287 220 V HA -0.329 3.745 4.120 -0.077 0.000 0.248 220 V C 2.692 178.809 176.094 0.038 0.000 1.053 220 V CA 2.139 64.456 62.300 0.030 0.000 1.027 220 V CB -1.017 30.818 31.823 0.020 0.000 0.646 220 V HN 0.511 nan 8.190 nan 0.000 0.447 221 A N 0.292 123.132 122.820 0.033 0.000 1.898 221 A HA -0.061 4.213 4.320 -0.077 0.000 0.216 221 A C 2.410 180.043 177.584 0.083 0.000 1.181 221 A CA 1.882 53.946 52.037 0.045 0.000 0.620 221 A CB -1.171 17.840 19.000 0.019 0.000 0.819 221 A HN 0.531 nan 8.150 nan 0.000 0.442 222 G N -0.106 108.737 108.800 0.072 0.000 2.402 222 G HA2 -0.142 3.771 3.960 -0.077 0.000 0.216 222 G HA3 -0.142 3.771 3.960 -0.077 0.000 0.216 222 G C 1.523 176.493 174.900 0.117 0.000 1.162 222 G CA 1.072 46.236 45.100 0.106 0.000 0.777 222 G HN 0.466 nan 8.290 nan 0.000 0.539 223 I N 0.033 120.648 120.570 0.075 0.000 2.202 223 I HA -0.192 3.932 4.170 -0.077 0.000 0.242 223 I C 2.856 179.006 176.117 0.055 0.000 1.091 223 I CA 1.284 62.616 61.300 0.054 0.000 1.368 223 I CB -0.258 37.764 38.000 0.038 0.000 1.058 223 I HN 0.233 nan 8.210 nan 0.000 0.410 224 Q N 0.325 120.168 119.800 0.072 0.000 2.030 224 Q HA -0.297 3.997 4.340 -0.077 0.000 0.204 224 Q C 2.367 178.429 176.000 0.103 0.000 0.986 224 Q CA 2.228 58.076 55.803 0.074 0.000 0.843 224 Q CB -0.302 28.482 28.738 0.077 0.000 0.904 224 Q HN 0.500 nan 8.270 nan 0.000 0.420 225 Y N 0.710 121.021 120.300 0.019 0.000 2.070 225 Y HA -0.246 4.256 4.550 -0.081 0.000 0.280 225 Y C 2.632 178.545 175.900 0.021 0.000 1.148 225 Y CA 2.013 60.127 58.100 0.024 0.000 1.125 225 Y CB -0.838 37.640 38.460 0.029 0.000 0.975 225 Y HN 0.075 nan 8.280 nan 0.000 0.492 226 S N 0.194 115.840 115.700 -0.089 0.000 2.372 226 S HA -0.178 4.245 4.470 -0.077 0.000 0.227 226 S C 0.596 175.100 174.600 -0.159 0.000 1.044 226 S CA 1.331 59.425 58.200 -0.176 0.000 1.050 226 S CB -0.656 62.522 63.200 -0.037 0.000 0.901 226 S HN 0.502 nan 8.310 nan 0.000 0.447 227 D N 0.000 120.352 120.400 -0.079 0.000 6.856 227 D HA 0.000 4.594 4.640 -0.077 0.000 0.175 227 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 227 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683