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 3fmt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTIEVDDEL YSYIASHTKH IGESRSDILR RMLKFSAASQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK PVKTIKDKVR AMRELLLSDE YAEQKRAVNR FMLLLSTLYS DATA SEQUENCE LDAQAFAEAT ESLHGRTRVY FAADEQTLLK NGNQTKPKHV PGTPYWVITN DATA SEQUENCE TNTGRKCSMI EHIMQSMQFP AELIEKVCGT I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 0.613 121.017 120.400 0.005 0.000 2.185 2 K HA 0.831 5.152 4.320 0.003 0.000 0.240 2 K C 0.022 176.625 176.600 0.005 0.000 0.983 2 K CA -0.755 55.534 56.287 0.005 0.000 0.873 2 K CB 1.937 34.440 32.500 0.005 0.000 1.118 2 K HN 0.349 nan 8.250 nan 0.000 0.441 3 T N 2.107 116.663 114.554 0.003 0.000 2.824 3 T HA 0.526 4.877 4.350 0.003 0.000 0.280 3 T C -0.202 174.499 174.700 0.003 0.000 0.995 3 T CA -0.719 61.382 62.100 0.002 0.000 1.009 3 T CB 0.388 69.255 68.868 -0.002 0.000 0.955 3 T HN 0.553 nan 8.240 nan 0.000 0.452 4 I N -0.605 119.968 120.570 0.005 0.000 2.828 4 I HA 0.699 4.871 4.170 0.003 0.000 0.302 4 I C -0.605 175.515 176.117 0.005 0.000 1.101 4 I CA -1.106 60.198 61.300 0.007 0.000 1.031 4 I CB 2.320 40.329 38.000 0.014 0.000 1.231 4 I HN 0.398 nan 8.210 nan 0.000 0.427 5 E N 3.260 123.463 120.200 0.004 0.000 2.277 5 E HA 0.582 4.934 4.350 0.003 0.000 0.274 5 E C -1.090 175.521 176.600 0.017 0.000 1.022 5 E CA -0.847 55.553 56.400 -0.000 0.000 0.853 5 E CB 2.446 32.144 29.700 -0.004 0.000 1.086 5 E HN 0.576 nan 8.360 nan 0.000 0.397 6 V N -0.686 119.240 119.914 0.020 0.000 2.668 6 V HA 0.241 4.363 4.120 0.003 0.000 0.304 6 V C -0.830 175.296 176.094 0.054 0.000 1.071 6 V CA -1.477 60.856 62.300 0.055 0.000 0.894 6 V CB 1.487 33.374 31.823 0.106 0.000 1.008 6 V HN 0.707 nan 8.190 nan 0.000 0.425 7 D N 1.836 122.270 120.400 0.057 0.000 2.506 7 D HA 0.002 4.644 4.640 0.003 0.000 0.234 7 D C 0.623 176.977 176.300 0.090 0.000 1.143 7 D CA 0.158 54.190 54.000 0.053 0.000 0.871 7 D CB 0.594 41.421 40.800 0.046 0.000 1.190 7 D HN 0.580 nan 8.370 nan 0.000 0.459 8 D N 1.450 121.894 120.400 0.074 0.000 2.190 8 D HA -0.197 4.444 4.640 0.003 0.000 0.200 8 D C 1.508 177.909 176.300 0.167 0.000 0.992 8 D CA 1.336 55.406 54.000 0.117 0.000 0.854 8 D CB -0.071 40.773 40.800 0.073 0.000 0.936 8 D HN 0.679 nan 8.370 nan 0.000 0.462 9 E N -0.278 119.991 120.200 0.114 0.000 2.047 9 E HA -0.135 4.216 4.350 0.003 0.000 0.191 9 E C 2.065 178.748 176.600 0.139 0.000 0.987 9 E CA 0.369 56.830 56.400 0.102 0.000 0.799 9 E CB -0.130 29.603 29.700 0.055 0.000 0.752 9 E HN 0.164 nan 8.360 nan 0.000 0.449 10 L N 0.515 121.829 121.223 0.151 0.000 2.093 10 L HA -0.182 4.160 4.340 0.003 0.000 0.208 10 L C 2.253 179.262 176.870 0.232 0.000 1.085 10 L CA 1.594 56.556 54.840 0.203 0.000 0.755 10 L CB -0.625 41.533 42.059 0.165 0.000 0.904 10 L HN 0.150 nan 8.230 nan 0.000 0.435 11 Y N -0.411 119.944 120.300 0.090 0.000 2.193 11 Y HA -0.295 4.256 4.550 0.003 0.000 0.285 11 Y C 2.426 178.371 175.900 0.074 0.000 1.166 11 Y CA 1.972 60.111 58.100 0.065 0.000 1.181 11 Y CB -0.161 38.324 38.460 0.041 0.000 0.976 11 Y HN 0.269 nan 8.280 nan 0.000 0.520 12 S N -0.743 114.965 115.700 0.012 0.000 2.428 12 S HA -0.166 4.306 4.470 0.003 0.000 0.230 12 S C 1.506 176.121 174.600 0.025 0.000 1.014 12 S CA 0.969 59.134 58.200 -0.058 0.000 0.957 12 S CB -0.577 62.655 63.200 0.053 0.000 0.784 12 S HN 0.671 nan 8.310 nan 0.000 0.499 13 Y N 2.077 122.368 120.300 -0.015 0.000 2.220 13 Y HA 0.108 4.660 4.550 0.002 0.000 0.291 13 Y C 1.735 177.703 175.900 0.113 0.000 1.129 13 Y CA 0.691 58.824 58.100 0.056 0.000 1.161 13 Y CB -0.400 38.105 38.460 0.075 0.000 0.997 13 Y HN 0.171 nan 8.280 nan 0.000 0.522 14 I N -0.156 120.371 120.570 -0.072 0.000 2.353 14 I HA -0.231 3.940 4.170 0.003 0.000 0.248 14 I C 2.598 178.623 176.117 -0.154 0.000 1.119 14 I CA 1.010 62.210 61.300 -0.167 0.000 1.417 14 I CB -0.688 37.258 38.000 -0.090 0.000 1.078 14 I HN 0.262 nan 8.210 nan 0.000 0.421 15 A N 1.071 123.757 122.820 -0.222 0.000 1.877 15 A HA -0.232 4.090 4.320 0.003 0.000 0.216 15 A C 2.452 179.937 177.584 -0.166 0.000 1.186 15 A CA 2.182 54.071 52.037 -0.247 0.000 0.620 15 A CB -0.916 17.845 19.000 -0.399 0.000 0.822 15 A HN 0.520 nan 8.150 nan 0.000 0.443 16 S N -0.914 114.696 115.700 -0.149 0.000 2.500 16 S HA -0.169 4.303 4.470 0.003 0.000 0.239 16 S C 1.088 175.525 174.600 -0.271 0.000 0.989 16 S CA 1.425 59.519 58.200 -0.177 0.000 0.951 16 S CB -0.724 62.382 63.200 -0.157 0.000 0.759 16 S HN 0.708 nan 8.310 nan 0.000 0.523 17 H N 1.109 120.056 119.070 -0.205 0.000 2.519 17 H HA 0.327 4.884 4.556 0.003 0.000 0.289 17 H C -0.019 175.197 175.328 -0.187 0.000 1.040 17 H CA 0.043 55.970 56.048 -0.201 0.000 1.165 17 H CB 0.008 29.605 29.762 -0.276 0.000 1.462 17 H HN 0.262 nan 8.280 nan 0.000 0.555 18 T N 0.771 115.265 114.554 -0.099 0.000 2.888 18 T HA 0.041 4.392 4.350 0.003 0.000 0.301 18 T C 1.119 175.753 174.700 -0.110 0.000 1.001 18 T CA 0.150 62.173 62.100 -0.128 0.000 1.147 18 T CB 0.832 69.626 68.868 -0.125 0.000 0.931 18 T HN 0.411 nan 8.240 nan 0.000 0.541 19 K N 1.852 122.172 120.400 -0.133 0.000 2.402 19 K HA 0.101 4.422 4.320 0.003 0.000 0.204 19 K C 0.362 176.974 176.600 0.020 0.000 1.056 19 K CA -0.168 56.084 56.287 -0.058 0.000 1.069 19 K CB 0.449 32.925 32.500 -0.040 0.000 0.888 19 K HN 0.850 nan 8.250 nan 0.000 0.546 20 H N -1.575 117.475 119.070 -0.033 0.000 3.121 20 H HA 0.158 4.716 4.556 0.003 0.000 0.337 20 H C -1.507 173.807 175.328 -0.025 0.000 1.198 20 H CA -1.019 55.013 56.048 -0.026 0.000 1.274 20 H CB 0.703 30.452 29.762 -0.022 0.000 1.954 20 H HN -0.150 nan 8.280 nan 0.000 0.531 21 I N 3.062 123.734 120.570 0.170 0.000 2.668 21 I HA 0.250 4.422 4.170 0.003 0.000 0.285 21 I C 1.370 177.576 176.117 0.149 0.000 1.168 21 I CA 2.087 63.443 61.300 0.093 0.000 1.424 21 I CB 0.128 38.164 38.000 0.060 0.000 1.377 21 I HN 1.087 nan 8.210 nan 0.000 0.560 22 G N 4.911 113.745 108.800 0.057 0.000 2.232 22 G HA2 -0.222 3.740 3.960 0.003 0.000 0.226 22 G HA3 -0.222 3.740 3.960 0.003 0.000 0.226 22 G C 0.169 175.088 174.900 0.033 0.000 0.996 22 G CA 0.118 45.255 45.100 0.062 0.000 0.626 22 G HN 0.897 nan 8.290 nan 0.000 0.509 23 E N 1.777 121.935 120.200 -0.070 0.000 2.392 23 E HA 0.497 4.848 4.350 0.003 0.000 0.264 23 E C 0.837 177.378 176.600 -0.098 0.000 1.024 23 E CA 0.116 56.434 56.400 -0.137 0.000 0.903 23 E CB 0.743 30.125 29.700 -0.529 0.000 0.963 23 E HN 0.724 nan 8.360 nan 0.000 0.432 24 S N 2.874 118.544 115.700 -0.051 0.000 2.573 24 S HA 0.082 4.554 4.470 0.003 0.000 0.277 24 S C 0.765 175.333 174.600 -0.053 0.000 1.346 24 S CA -0.638 57.542 58.200 -0.033 0.000 1.034 24 S CB 1.301 64.493 63.200 -0.014 0.000 0.879 24 S HN 0.618 nan 8.310 nan 0.000 0.528 25 R N 1.544 122.026 120.500 -0.029 0.000 2.193 25 R HA 0.001 4.343 4.340 0.003 0.000 0.229 25 R C 2.504 178.780 176.300 -0.040 0.000 1.110 25 R CA 1.425 57.506 56.100 -0.032 0.000 0.988 25 R CB -1.065 29.242 30.300 0.012 0.000 0.871 25 R HN 0.719 nan 8.270 nan 0.000 0.458 26 S N 0.657 116.340 115.700 -0.028 0.000 2.354 26 S HA -0.163 4.308 4.470 0.003 0.000 0.219 26 S C 1.197 175.767 174.600 -0.050 0.000 1.035 26 S CA 1.787 59.970 58.200 -0.029 0.000 1.037 26 S CB -0.334 62.856 63.200 -0.015 0.000 0.956 26 S HN 0.315 nan 8.310 nan 0.000 0.428 27 D N 1.261 121.628 120.400 -0.056 0.000 2.116 27 D HA -0.111 4.531 4.640 0.003 0.000 0.193 27 D C 1.802 178.033 176.300 -0.116 0.000 0.998 27 D CA 1.055 55.011 54.000 -0.074 0.000 0.836 27 D CB -0.461 40.296 40.800 -0.071 0.000 0.951 27 D HN 0.389 nan 8.370 nan 0.000 0.449 28 I N 0.265 120.755 120.570 -0.133 0.000 2.099 28 I HA -0.267 3.905 4.170 0.003 0.000 0.239 28 I C 2.491 178.493 176.117 -0.191 0.000 1.066 28 I CA 0.853 62.049 61.300 -0.174 0.000 1.324 28 I CB -0.352 37.554 38.000 -0.156 0.000 1.037 28 I HN 0.032 nan 8.210 nan 0.000 0.401 29 L N 0.252 121.394 121.223 -0.135 0.000 1.990 29 L HA -0.239 4.103 4.340 0.003 0.000 0.213 29 L C 2.929 179.732 176.870 -0.110 0.000 1.072 29 L CA 1.449 56.219 54.840 -0.115 0.000 0.755 29 L CB -0.709 41.314 42.059 -0.059 0.000 0.889 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 R N -0.293 120.155 120.500 -0.087 0.000 2.133 30 R HA -0.244 4.097 4.340 0.003 0.000 0.247 30 R C 2.236 178.472 176.300 -0.107 0.000 1.151 30 R CA 1.607 57.666 56.100 -0.068 0.000 0.971 30 R CB -0.671 29.598 30.300 -0.052 0.000 0.866 30 R HN 0.422 nan 8.270 nan 0.000 0.447 31 R N 0.560 120.942 120.500 -0.196 0.000 2.070 31 R HA -0.078 4.264 4.340 0.003 0.000 0.232 31 R C 2.516 178.528 176.300 -0.481 0.000 1.138 31 R CA 1.709 57.599 56.100 -0.350 0.000 0.936 31 R CB -0.161 29.865 30.300 -0.458 0.000 0.839 31 R HN 0.115 nan 8.270 nan 0.000 0.429 32 M N 0.610 119.930 119.600 -0.468 0.000 2.065 32 M HA -0.235 4.247 4.480 0.003 0.000 0.259 32 M C 2.401 178.784 176.300 0.139 0.000 1.071 32 M CA 1.830 57.014 55.300 -0.193 0.000 1.109 32 M CB -0.594 31.892 32.600 -0.190 0.000 1.313 32 M HN 0.216 nan 8.290 nan 0.000 0.408 33 L N -0.056 121.185 121.223 0.031 0.000 2.081 33 L HA -0.251 4.090 4.340 0.003 0.000 0.212 33 L C 2.640 179.566 176.870 0.094 0.000 1.080 33 L CA 1.537 56.414 54.840 0.061 0.000 0.754 33 L CB -0.743 41.331 42.059 0.025 0.000 0.893 33 L HN 0.408 nan 8.230 nan 0.000 0.433 34 K N -0.045 120.412 120.400 0.095 0.000 2.166 34 K HA -0.127 4.195 4.320 0.003 0.000 0.201 34 K C 2.021 178.736 176.600 0.192 0.000 1.052 34 K CA 0.774 57.124 56.287 0.106 0.000 0.969 34 K CB 0.065 32.605 32.500 0.065 0.000 0.761 34 K HN 0.261 nan 8.250 nan 0.000 0.459 35 F N 0.713 120.651 119.950 -0.019 0.000 2.743 35 F HA 0.195 4.724 4.527 0.003 0.000 0.297 35 F C 1.505 177.297 175.800 -0.014 0.000 1.131 35 F CA 0.573 58.564 58.000 -0.015 0.000 1.426 35 F CB -0.706 38.285 39.000 -0.016 0.000 1.116 35 F HN -0.021 nan 8.300 nan 0.000 0.583 36 S N 0.112 115.956 115.700 0.241 0.000 2.548 36 S HA 0.354 4.825 4.470 0.003 0.000 0.215 36 S C 1.850 176.440 174.600 -0.016 0.000 0.976 36 S CA 0.243 58.422 58.200 -0.035 0.000 0.908 36 S CB -0.679 62.589 63.200 0.114 0.000 0.781 36 S HN 0.396 nan 8.310 nan 0.000 0.519 37 A N 0.677 123.514 122.820 0.028 0.000 2.206 37 A HA 0.642 4.964 4.320 0.003 0.000 0.211 37 A C 2.083 179.654 177.584 -0.020 0.000 1.158 37 A CA 0.791 52.835 52.037 0.011 0.000 0.761 37 A CB -0.709 18.309 19.000 0.030 0.000 0.801 37 A HN 0.814 nan 8.150 nan 0.000 0.473 38 A N -1.147 121.641 122.820 -0.054 0.000 2.147 38 A HA 0.219 4.541 4.320 0.003 0.000 0.211 38 A C 2.038 179.569 177.584 -0.089 0.000 1.160 38 A CA 1.045 53.041 52.037 -0.070 0.000 0.781 38 A CB -0.257 18.694 19.000 -0.082 0.000 0.842 38 A HN 0.330 nan 8.150 nan 0.000 0.475 39 S N 0.413 116.048 115.700 -0.109 0.000 2.481 39 S HA -0.020 4.451 4.470 0.003 0.000 0.231 39 S C 1.024 175.592 174.600 -0.054 0.000 0.996 39 S CA 0.413 58.558 58.200 -0.092 0.000 0.942 39 S CB -0.115 63.025 63.200 -0.100 0.000 0.768 39 S HN 0.734 nan 8.310 nan 0.000 0.520 61 P HA 0.168 nan 4.420 nan 0.000 0.274 61 P C -0.066 177.219 177.300 -0.025 0.000 1.246 61 P CA -0.457 62.627 63.100 -0.026 0.000 0.795 61 P CB 0.787 32.471 31.700 -0.026 0.000 1.006 62 V N -2.945 116.950 119.914 -0.032 0.000 3.537 62 V HA 0.191 4.313 4.120 0.003 0.000 0.315 62 V C 1.311 177.376 176.094 -0.049 0.000 1.541 62 V CA -0.086 62.195 62.300 -0.033 0.000 1.160 62 V CB -0.315 31.490 31.823 -0.030 0.000 0.998 62 V HN 0.294 nan 8.190 nan 0.000 0.473 63 K N 2.165 122.535 120.400 -0.049 0.000 2.007 63 K HA 0.060 4.382 4.320 0.003 0.000 0.206 63 K C 1.225 177.782 176.600 -0.072 0.000 1.047 63 K CA 1.698 57.951 56.287 -0.058 0.000 0.937 63 K CB -0.285 32.187 32.500 -0.046 0.000 0.718 63 K HN 0.744 nan 8.250 nan 0.000 0.438 64 T N -1.131 113.384 114.554 -0.065 0.000 2.904 64 T HA 0.247 4.598 4.350 0.003 0.000 0.290 64 T C 1.442 176.083 174.700 -0.099 0.000 1.018 64 T CA -0.586 61.469 62.100 -0.075 0.000 1.075 64 T CB 1.118 69.953 68.868 -0.055 0.000 0.986 64 T HN -0.016 nan 8.240 nan 0.000 0.523 65 I N 0.937 121.432 120.570 -0.126 0.000 2.194 65 I HA -0.196 3.975 4.170 0.003 0.000 0.246 65 I C 2.818 178.877 176.117 -0.097 0.000 1.093 65 I CA 1.683 62.880 61.300 -0.172 0.000 1.355 65 I CB -0.352 37.546 38.000 -0.169 0.000 1.046 65 I HN 0.839 nan 8.210 nan 0.000 0.413 66 K N 0.707 121.072 120.400 -0.059 0.000 2.103 66 K HA -0.247 4.074 4.320 0.003 0.000 0.207 66 K C 1.600 178.191 176.600 -0.015 0.000 1.048 66 K CA 1.911 58.181 56.287 -0.027 0.000 0.930 66 K CB -0.036 32.450 32.500 -0.024 0.000 0.716 66 K HN 0.271 nan 8.250 nan 0.000 0.444 67 D N 0.451 120.836 120.400 -0.026 0.000 2.183 67 D HA -0.086 4.555 4.640 0.003 0.000 0.203 67 D C 1.682 177.986 176.300 0.006 0.000 0.969 67 D CA 0.990 54.981 54.000 -0.015 0.000 0.842 67 D CB 0.156 40.940 40.800 -0.026 0.000 0.957 67 D HN 0.278 nan 8.370 nan 0.000 0.484 68 K N 0.375 120.776 120.400 0.002 0.000 2.031 68 K HA -0.034 4.288 4.320 0.003 0.000 0.205 68 K C 2.218 178.941 176.600 0.204 0.000 1.049 68 K CA 0.464 56.802 56.287 0.086 0.000 0.939 68 K CB -0.113 32.369 32.500 -0.030 0.000 0.717 68 K HN -0.040 nan 8.250 nan 0.000 0.438 69 V N 1.661 121.676 119.914 0.169 0.000 2.252 69 V HA -0.284 3.838 4.120 0.003 0.000 0.249 69 V C 2.413 178.553 176.094 0.076 0.000 1.056 69 V CA 1.790 64.189 62.300 0.165 0.000 1.022 69 V CB -0.483 31.401 31.823 0.101 0.000 0.641 69 V HN 0.319 nan 8.190 nan 0.000 0.445 70 R N -0.493 120.032 120.500 0.043 0.000 2.127 70 R HA -0.161 4.181 4.340 0.003 0.000 0.238 70 R C 2.233 178.539 176.300 0.010 0.000 1.134 70 R CA 1.471 57.581 56.100 0.017 0.000 0.975 70 R CB -0.315 29.988 30.300 0.006 0.000 0.865 70 R HN 0.561 nan 8.270 nan 0.000 0.447 71 A N 0.259 123.094 122.820 0.025 0.000 1.874 71 A HA -0.095 4.226 4.320 0.003 0.000 0.214 71 A C 2.037 179.611 177.584 -0.016 0.000 1.189 71 A CA 0.866 52.909 52.037 0.011 0.000 0.615 71 A CB -0.202 18.815 19.000 0.028 0.000 0.830 71 A HN 0.171 nan 8.150 nan 0.000 0.443 72 M N -0.643 118.952 119.600 -0.008 0.000 2.296 72 M HA -0.059 4.423 4.480 0.003 0.000 0.265 72 M C 2.153 178.384 176.300 -0.115 0.000 1.064 72 M CA 1.212 56.455 55.300 -0.096 0.000 1.109 72 M CB -1.128 31.380 32.600 -0.153 0.000 1.396 72 M HN 0.521 nan 8.290 nan 0.000 0.430 73 R N 0.488 120.951 120.500 -0.061 0.000 2.075 73 R HA -0.142 4.200 4.340 0.003 0.000 0.232 73 R C 1.802 178.063 176.300 -0.065 0.000 1.126 73 R CA 1.226 57.291 56.100 -0.059 0.000 0.963 73 R CB 0.094 30.379 30.300 -0.025 0.000 0.858 73 R HN 0.263 nan 8.270 nan 0.000 0.435 74 E N 0.931 121.101 120.200 -0.051 0.000 2.110 74 E HA -0.202 4.150 4.350 0.003 0.000 0.193 74 E C 1.945 178.509 176.600 -0.060 0.000 0.988 74 E CA 0.720 57.095 56.400 -0.041 0.000 0.804 74 E CB -0.358 29.326 29.700 -0.027 0.000 0.745 74 E HN 0.231 nan 8.360 nan 0.000 0.458 75 L N 0.937 122.096 121.223 -0.107 0.000 1.994 75 L HA -0.151 4.190 4.340 0.003 0.000 0.208 75 L C 2.285 179.012 176.870 -0.238 0.000 1.071 75 L CA 1.541 56.285 54.840 -0.161 0.000 0.745 75 L CB -0.777 41.138 42.059 -0.241 0.000 0.892 75 L HN 0.068 nan 8.230 nan 0.000 0.431 76 L N -1.019 120.009 121.223 -0.326 0.000 2.079 76 L HA -0.251 4.090 4.340 0.003 0.000 0.210 76 L C 2.369 179.223 176.870 -0.027 0.000 1.081 76 L CA 1.296 55.973 54.840 -0.272 0.000 0.752 76 L CB -0.610 41.329 42.059 -0.200 0.000 0.896 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 L N -0.437 120.769 121.223 -0.029 0.000 2.599 77 L HA 0.033 4.375 4.340 0.003 0.000 0.230 77 L C 1.436 178.324 176.870 0.031 0.000 1.141 77 L CA -0.330 54.516 54.840 0.011 0.000 0.877 77 L CB -0.366 41.691 42.059 -0.003 0.000 1.009 77 L HN 0.284 nan 8.230 nan 0.000 0.447 78 S N -1.559 114.165 115.700 0.040 0.000 2.585 78 S HA 0.042 4.514 4.470 0.003 0.000 0.273 78 S C 0.791 175.437 174.600 0.075 0.000 1.339 78 S CA -0.726 57.505 58.200 0.051 0.000 1.028 78 S CB 1.388 64.620 63.200 0.052 0.000 0.906 78 S HN 0.067 nan 8.310 nan 0.000 0.528 79 D N 1.001 121.431 120.400 0.051 0.000 2.117 79 D HA -0.114 4.528 4.640 0.003 0.000 0.197 79 D C 1.783 178.114 176.300 0.051 0.000 0.987 79 D CA 1.616 55.642 54.000 0.043 0.000 0.829 79 D CB -0.347 40.469 40.800 0.026 0.000 0.961 79 D HN 0.894 nan 8.370 nan 0.000 0.460 80 E N -0.460 119.776 120.200 0.060 0.000 2.023 80 E HA -0.245 4.107 4.350 0.003 0.000 0.196 80 E C 2.108 178.754 176.600 0.077 0.000 1.003 80 E CA 0.856 57.291 56.400 0.058 0.000 0.809 80 E CB -0.277 29.459 29.700 0.060 0.000 0.755 80 E HN 0.273 nan 8.360 nan 0.000 0.449 81 Y N 0.386 120.683 120.300 -0.005 0.000 2.315 81 Y HA -0.206 4.346 4.550 0.003 0.000 0.288 81 Y C 1.891 177.790 175.900 -0.001 0.000 1.154 81 Y CA 1.488 59.585 58.100 -0.004 0.000 1.229 81 Y CB -0.262 38.194 38.460 -0.007 0.000 0.980 81 Y HN 0.189 nan 8.280 nan 0.000 0.540 82 A N -0.314 122.539 122.820 0.056 0.000 1.970 82 A HA -0.089 4.232 4.320 0.003 0.000 0.216 82 A C 2.046 179.599 177.584 -0.053 0.000 1.170 82 A CA 1.304 53.340 52.037 -0.002 0.000 0.645 82 A CB -0.443 18.582 19.000 0.042 0.000 0.816 82 A HN 0.568 nan 8.150 nan 0.000 0.447 83 E N 0.314 120.490 120.200 -0.039 0.000 2.106 83 E HA -0.113 4.238 4.350 0.003 0.000 0.192 83 E C 0.070 176.628 176.600 -0.070 0.000 0.984 83 E CA 0.317 56.692 56.400 -0.041 0.000 0.806 83 E CB -0.103 29.585 29.700 -0.021 0.000 0.750 83 E HN 0.528 nan 8.360 nan 0.000 0.458 84 Q N 0.955 120.685 119.800 -0.116 0.000 2.283 84 Q HA -0.033 4.308 4.340 0.003 0.000 0.301 84 Q C 0.515 176.440 176.000 -0.125 0.000 1.063 84 Q CA 0.889 56.612 55.803 -0.134 0.000 0.952 84 Q CB 0.648 29.255 28.738 -0.217 0.000 1.166 84 Q HN 0.152 nan 8.270 nan 0.000 0.381 85 K N 1.249 121.599 120.400 -0.083 0.000 2.367 85 K HA 0.128 4.450 4.320 0.003 0.000 0.195 85 K C 0.104 176.668 176.600 -0.060 0.000 1.060 85 K CA -0.075 56.172 56.287 -0.066 0.000 1.022 85 K CB 0.735 33.209 32.500 -0.044 0.000 0.894 85 K HN 0.303 nan 8.250 nan 0.000 0.540 86 R N 0.042 120.508 120.500 -0.057 0.000 2.573 86 R HA 0.324 4.665 4.340 0.003 0.000 0.272 86 R C 0.810 177.082 176.300 -0.046 0.000 1.009 86 R CA -0.202 55.872 56.100 -0.043 0.000 1.059 86 R CB 0.670 30.953 30.300 -0.027 0.000 1.112 86 R HN -0.015 nan 8.270 nan 0.000 0.517 87 A N 1.251 124.051 122.820 -0.033 0.000 1.872 87 A HA -0.100 4.221 4.320 0.003 0.000 0.214 87 A C 1.919 179.524 177.584 0.035 0.000 1.187 87 A CA 1.420 53.448 52.037 -0.015 0.000 0.614 87 A CB -0.615 18.364 19.000 -0.035 0.000 0.826 87 A HN 0.435 nan 8.150 nan 0.000 0.442 88 V N 1.088 121.011 119.914 0.015 0.000 2.380 88 V HA -0.346 3.775 4.120 0.003 0.000 0.251 88 V C 1.934 178.115 176.094 0.146 0.000 1.063 88 V CA 2.839 65.188 62.300 0.081 0.000 1.055 88 V CB -0.979 30.861 31.823 0.028 0.000 0.657 88 V HN 0.724 nan 8.190 nan 0.000 0.455 89 N N -0.591 118.144 118.700 0.058 0.000 2.106 89 N HA -0.133 4.608 4.740 0.003 0.000 0.188 89 N C 2.032 177.560 175.510 0.031 0.000 1.029 89 N CA 1.337 54.406 53.050 0.030 0.000 0.848 89 N CB -0.217 38.258 38.487 -0.020 0.000 1.007 89 N HN 0.436 nan 8.380 nan 0.000 0.423 90 R N 0.170 120.663 120.500 -0.011 0.000 2.081 90 R HA -0.124 4.217 4.340 0.003 0.000 0.235 90 R C 1.945 178.375 176.300 0.218 0.000 1.131 90 R CA 1.082 57.182 56.100 -0.001 0.000 0.960 90 R CB -0.442 29.772 30.300 -0.144 0.000 0.856 90 R HN 0.226 nan 8.270 nan 0.000 0.436 91 F N 1.424 121.403 119.950 0.049 0.000 2.091 91 F HA -0.290 4.238 4.527 0.001 0.000 0.299 91 F C 2.159 178.000 175.800 0.069 0.000 1.103 91 F CA 1.615 59.650 58.000 0.059 0.000 1.228 91 F CB -0.107 38.904 39.000 0.018 0.000 0.984 91 F HN -0.086 nan 8.300 nan 0.000 0.477 92 M N -0.095 119.530 119.600 0.042 0.000 2.086 92 M HA -0.185 4.296 4.480 0.003 0.000 0.261 92 M C 2.446 178.705 176.300 -0.067 0.000 1.067 92 M CA 1.479 56.736 55.300 -0.073 0.000 1.116 92 M CB -1.572 31.029 32.600 0.002 0.000 1.348 92 M HN 0.248 nan 8.290 nan 0.000 0.407 93 L N -0.310 120.928 121.223 0.025 0.000 2.127 93 L HA -0.225 4.117 4.340 0.003 0.000 0.211 93 L C 2.424 179.307 176.870 0.021 0.000 1.089 93 L CA 0.858 55.733 54.840 0.058 0.000 0.757 93 L CB -0.626 41.546 42.059 0.189 0.000 0.899 93 L HN 0.283 nan 8.230 nan 0.000 0.434 94 L N -0.827 120.400 121.223 0.006 0.000 2.023 94 L HA -0.200 4.142 4.340 0.003 0.000 0.205 94 L C 2.497 179.320 176.870 -0.077 0.000 1.073 94 L CA 1.087 55.896 54.840 -0.051 0.000 0.745 94 L CB -0.471 41.564 42.059 -0.039 0.000 0.900 94 L HN 0.198 nan 8.230 nan 0.000 0.435 95 L N -0.932 120.204 121.223 -0.144 0.000 2.013 95 L HA -0.278 4.064 4.340 0.003 0.000 0.212 95 L C 2.835 179.649 176.870 -0.093 0.000 1.073 95 L CA 1.431 56.248 54.840 -0.039 0.000 0.753 95 L CB -0.736 41.265 42.059 -0.095 0.000 0.890 95 L HN 0.230 nan 8.230 nan 0.000 0.432 96 S N -1.054 114.575 115.700 -0.118 0.000 2.374 96 S HA -0.220 4.252 4.470 0.003 0.000 0.227 96 S C 1.994 176.554 174.600 -0.067 0.000 1.037 96 S CA 2.128 60.259 58.200 -0.116 0.000 1.024 96 S CB -0.175 62.975 63.200 -0.085 0.000 0.861 96 S HN 0.453 nan 8.310 nan 0.000 0.456 97 T N 2.039 116.564 114.554 -0.049 0.000 2.851 97 T HA 0.158 4.509 4.350 0.003 0.000 0.262 97 T C 1.731 176.418 174.700 -0.022 0.000 1.043 97 T CA 0.834 62.914 62.100 -0.033 0.000 1.140 97 T CB -0.227 68.615 68.868 -0.043 0.000 0.872 97 T HN 0.270 nan 8.240 nan 0.000 0.446 98 L N -0.015 121.206 121.223 -0.002 0.000 2.079 98 L HA -0.129 4.212 4.340 0.003 0.000 0.210 98 L C 2.310 179.206 176.870 0.042 0.000 1.081 98 L CA 1.622 56.514 54.840 0.087 0.000 0.752 98 L CB -0.568 41.613 42.059 0.203 0.000 0.896 98 L HN 0.340 nan 8.230 nan 0.000 0.433 99 Y N 0.919 120.984 120.300 -0.393 0.000 2.181 99 Y HA -0.307 4.244 4.550 0.002 0.000 0.288 99 Y C 2.853 178.607 175.900 -0.242 0.000 1.146 99 Y CA 1.761 59.464 58.100 -0.661 0.000 1.164 99 Y CB -0.093 37.773 38.460 -0.991 0.000 0.982 99 Y HN 0.252 nan 8.280 nan 0.000 0.515 100 S N -0.367 115.235 115.700 -0.163 0.000 2.555 100 S HA -0.067 4.405 4.470 0.003 0.000 0.230 100 S C 1.661 176.176 174.600 -0.142 0.000 0.978 100 S CA 0.866 58.971 58.200 -0.160 0.000 0.934 100 S CB -0.703 62.478 63.200 -0.032 0.000 0.766 100 S HN 0.548 nan 8.310 nan 0.000 0.533 101 L N 0.414 121.576 121.223 -0.103 0.000 2.209 101 L HA 0.266 4.608 4.340 0.003 0.000 0.207 101 L C 0.316 177.135 176.870 -0.084 0.000 1.094 101 L CA 0.703 55.515 54.840 -0.047 0.000 0.790 101 L CB -0.139 41.950 42.059 0.050 0.000 0.932 101 L HN 0.339 nan 8.230 nan 0.000 0.447 102 D N -1.400 118.922 120.400 -0.131 0.000 2.296 102 D HA 0.227 4.868 4.640 0.003 0.000 0.224 102 D C 0.413 176.611 176.300 -0.169 0.000 1.324 102 D CA 0.213 54.139 54.000 -0.124 0.000 0.940 102 D CB 1.179 41.943 40.800 -0.060 0.000 1.492 102 D HN 0.005 nan 8.370 nan 0.000 0.531 103 A N 3.226 125.869 122.820 -0.295 0.000 1.873 103 A HA -0.238 4.084 4.320 0.003 0.000 0.218 103 A C 1.844 179.435 177.584 0.012 0.000 1.193 103 A CA 1.937 53.764 52.037 -0.350 0.000 0.629 103 A CB -0.412 18.413 19.000 -0.292 0.000 0.826 103 A HN 0.628 nan 8.150 nan 0.000 0.447 104 Q N -0.739 119.072 119.800 0.019 0.000 2.050 104 Q HA -0.143 4.198 4.340 0.003 0.000 0.202 104 Q C 2.282 178.326 176.000 0.074 0.000 0.980 104 Q CA 1.630 57.475 55.803 0.070 0.000 0.840 104 Q CB -0.340 28.418 28.738 0.032 0.000 0.898 104 Q HN 0.605 nan 8.270 nan 0.000 0.424 105 A N 0.343 123.185 122.820 0.037 0.000 1.908 105 A HA -0.210 4.112 4.320 0.003 0.000 0.218 105 A C 1.848 179.448 177.584 0.027 0.000 1.181 105 A CA 1.363 53.409 52.037 0.014 0.000 0.627 105 A CB -1.044 17.951 19.000 -0.009 0.000 0.818 105 A HN 0.591 nan 8.150 nan 0.000 0.445 106 F N 0.722 120.633 119.950 -0.065 0.000 2.216 106 F HA -0.077 4.451 4.527 0.002 0.000 0.300 106 F C 2.442 178.167 175.800 -0.125 0.000 1.085 106 F CA 1.089 59.032 58.000 -0.096 0.000 1.326 106 F CB -0.148 38.846 39.000 -0.010 0.000 1.027 106 F HN 0.264 nan 8.300 nan 0.000 0.497 107 A N 0.024 122.947 122.820 0.171 0.000 1.872 107 A HA -0.151 4.170 4.320 0.003 0.000 0.214 107 A C 2.093 179.685 177.584 0.013 0.000 1.187 107 A CA 1.640 53.781 52.037 0.174 0.000 0.614 107 A CB -0.804 18.378 19.000 0.303 0.000 0.826 107 A HN 0.483 nan 8.150 nan 0.000 0.442 108 E N -0.182 120.019 120.200 0.002 0.000 2.153 108 E HA -0.082 4.269 4.350 0.003 0.000 0.194 108 E C 2.121 178.676 176.600 -0.074 0.000 0.988 108 E CA 0.844 57.236 56.400 -0.015 0.000 0.811 108 E CB -0.237 29.459 29.700 -0.008 0.000 0.746 108 E HN 0.611 nan 8.360 nan 0.000 0.466 109 A N 0.574 123.280 122.820 -0.190 0.000 2.066 109 A HA -0.092 4.230 4.320 0.003 0.000 0.218 109 A C 2.239 179.659 177.584 -0.273 0.000 1.157 109 A CA 1.243 53.097 52.037 -0.305 0.000 0.670 109 A CB -0.346 18.378 19.000 -0.460 0.000 0.804 109 A HN 0.114 nan 8.150 nan 0.000 0.453 110 T N -0.116 114.198 114.554 -0.399 0.000 2.732 110 T HA -0.085 4.266 4.350 0.003 0.000 0.261 110 T C 1.777 176.447 174.700 -0.051 0.000 1.040 110 T CA 1.556 63.382 62.100 -0.456 0.000 1.145 110 T CB -0.192 68.302 68.868 -0.622 0.000 0.866 110 T HN 0.647 nan 8.240 nan 0.000 0.427 111 E N 1.480 121.699 120.200 0.031 0.000 2.085 111 E HA -0.109 4.242 4.350 0.003 0.000 0.194 111 E C 2.149 178.828 176.600 0.132 0.000 0.994 111 E CA 1.512 57.987 56.400 0.126 0.000 0.801 111 E CB -0.125 29.644 29.700 0.115 0.000 0.743 111 E HN 0.505 nan 8.360 nan 0.000 0.453 112 S N 0.190 115.936 115.700 0.076 0.000 2.720 112 S HA 0.064 4.536 4.470 0.003 0.000 0.222 112 S C 0.582 175.052 174.600 -0.218 0.000 0.958 112 S CA -0.019 58.172 58.200 -0.015 0.000 0.943 112 S CB 0.003 63.242 63.200 0.064 0.000 0.779 112 S HN 0.100 nan 8.310 nan 0.000 0.526 113 L N 3.579 124.745 121.223 -0.096 0.000 2.324 113 L HA 0.521 4.862 4.340 0.003 0.000 0.274 113 L C -0.494 176.416 176.870 0.067 0.000 1.012 113 L CA -0.466 54.334 54.840 -0.067 0.000 0.859 113 L CB 0.592 42.784 42.059 0.222 0.000 1.224 113 L HN 0.547 nan 8.230 nan 0.000 0.429 114 H N 1.403 120.441 119.070 -0.053 0.000 2.918 114 H HA 0.622 5.180 4.556 0.003 0.000 0.303 114 H C -0.855 174.082 175.328 -0.651 0.000 1.380 114 H CA -0.813 54.916 56.048 -0.531 0.000 1.134 114 H CB 1.676 31.260 29.762 -0.296 0.000 1.842 114 H HN 0.461 nan 8.280 nan 0.000 0.533 115 G N -0.324 108.073 108.800 -0.671 0.000 2.828 115 G HA2 0.287 4.248 3.960 0.003 0.000 0.244 115 G HA3 0.287 4.248 3.960 0.003 0.000 0.244 115 G C 0.644 175.512 174.900 -0.054 0.000 1.365 115 G CA -0.547 44.408 45.100 -0.242 0.000 1.041 115 G HN 0.674 nan 8.290 nan 0.000 0.560 116 R N -1.612 118.880 120.500 -0.013 0.000 2.062 116 R HA -0.048 4.293 4.340 0.003 0.000 0.231 116 R C 2.324 178.596 176.300 -0.047 0.000 1.136 116 R CA 2.551 58.645 56.100 -0.011 0.000 0.948 116 R CB -0.312 29.992 30.300 0.007 0.000 0.845 116 R HN 0.583 nan 8.270 nan 0.000 0.430 117 T N -3.074 111.454 114.554 -0.044 0.000 2.958 117 T HA 0.312 4.664 4.350 0.003 0.000 0.256 117 T C 0.527 175.192 174.700 -0.057 0.000 0.983 117 T CA -0.538 61.533 62.100 -0.048 0.000 0.924 117 T CB 0.288 69.144 68.868 -0.021 0.000 1.136 117 T HN 0.032 nan 8.240 nan 0.000 0.506 118 R N 1.194 121.657 120.500 -0.063 0.000 2.368 118 R HA 0.651 4.993 4.340 0.003 0.000 0.302 118 R C -1.002 175.203 176.300 -0.159 0.000 1.002 118 R CA -0.567 55.509 56.100 -0.041 0.000 0.929 118 R CB 1.871 32.227 30.300 0.094 0.000 1.073 118 R HN 0.110 nan 8.270 nan 0.000 0.464 119 V N 4.609 124.491 119.914 -0.053 0.000 2.498 119 V HA 0.045 4.167 4.120 0.003 0.000 0.279 119 V C 0.218 176.394 176.094 0.138 0.000 1.048 119 V CA -0.033 62.254 62.300 -0.022 0.000 0.967 119 V CB 0.885 32.730 31.823 0.036 0.000 0.988 119 V HN 0.736 nan 8.190 nan 0.000 0.473 120 Y N 3.251 123.625 120.300 0.122 0.000 2.301 120 Y HA 0.329 4.881 4.550 0.003 0.000 0.295 120 Y C 0.666 176.446 175.900 -0.201 0.000 1.126 120 Y CA -0.072 58.012 58.100 -0.026 0.000 1.154 120 Y CB -0.086 38.403 38.460 0.049 0.000 1.075 120 Y HN 0.442 nan 8.280 nan 0.000 0.534 121 F N -0.401 119.755 119.950 0.343 0.000 2.482 121 F HA 0.691 5.219 4.527 0.002 0.000 0.331 121 F C 0.061 176.068 175.800 0.344 0.000 1.115 121 F CA -1.184 57.015 58.000 0.332 0.000 0.955 121 F CB 1.548 40.693 39.000 0.242 0.000 1.136 121 F HN -0.168 nan 8.300 nan 0.000 0.452 122 A N 1.162 124.301 122.820 0.532 0.000 2.594 122 A HA 0.778 5.100 4.320 0.003 0.000 0.291 122 A C -0.013 177.789 177.584 0.364 0.000 1.105 122 A CA -0.196 52.061 52.037 0.368 0.000 0.694 122 A CB 1.149 20.269 19.000 0.200 0.000 1.291 122 A HN 0.887 nan 8.150 nan 0.000 0.410 123 A N -0.069 122.865 122.820 0.188 0.000 2.208 123 A HA 0.417 4.739 4.320 0.003 0.000 0.209 123 A C 0.343 178.003 177.584 0.126 0.000 1.161 123 A CA 1.596 53.706 52.037 0.122 0.000 0.782 123 A CB -0.634 18.374 19.000 0.014 0.000 0.816 123 A HN 1.028 nan 8.150 nan 0.000 0.477 124 D N -3.502 116.866 120.400 -0.053 0.000 2.596 124 D HA 0.302 4.943 4.640 0.003 0.000 0.234 124 D C 0.352 176.212 176.300 -0.734 0.000 1.181 124 D CA -0.415 53.355 54.000 -0.382 0.000 0.856 124 D CB 0.616 41.289 40.800 -0.212 0.000 1.498 124 D HN -0.009 nan 8.370 nan 0.000 0.446 125 E N -0.154 119.287 120.200 -1.265 0.000 2.072 125 E HA -0.286 4.066 4.350 0.003 0.000 0.191 125 E C 1.534 177.861 176.600 -0.455 0.000 0.985 125 E CA 1.055 56.767 56.400 -1.147 0.000 0.801 125 E CB 0.150 29.023 29.700 -1.379 0.000 0.750 125 E HN 0.483 nan 8.360 nan 0.000 0.452 126 Q N 0.352 119.946 119.800 -0.343 0.000 2.135 126 Q HA -0.147 4.194 4.340 0.003 0.000 0.204 126 Q C 1.971 177.898 176.000 -0.120 0.000 0.981 126 Q CA 2.485 58.178 55.803 -0.183 0.000 0.856 126 Q CB -0.619 28.034 28.738 -0.141 0.000 0.902 126 Q HN 0.259 nan 8.270 nan 0.000 0.425 127 T N 0.620 115.105 114.554 -0.115 0.000 2.720 127 T HA -0.127 4.224 4.350 0.003 0.000 0.268 127 T C 1.553 176.240 174.700 -0.022 0.000 1.037 127 T CA 1.422 63.492 62.100 -0.051 0.000 1.144 127 T CB -0.202 68.653 68.868 -0.021 0.000 0.864 127 T HN 0.264 nan 8.240 nan 0.000 0.444 128 L N 0.130 121.341 121.223 -0.021 0.000 2.217 128 L HA 0.115 4.457 4.340 0.003 0.000 0.211 128 L C 2.144 179.021 176.870 0.013 0.000 1.107 128 L CA 0.788 55.645 54.840 0.028 0.000 0.783 128 L CB -0.417 41.688 42.059 0.075 0.000 0.919 128 L HN 0.266 nan 8.230 nan 0.000 0.442 129 L N -0.587 120.623 121.223 -0.022 0.000 2.509 129 L HA -0.071 4.271 4.340 0.003 0.000 0.222 129 L C 2.314 179.173 176.870 -0.017 0.000 1.123 129 L CA 0.308 55.137 54.840 -0.017 0.000 0.856 129 L CB -0.086 41.952 42.059 -0.036 0.000 0.985 129 L HN 0.140 nan 8.230 nan 0.000 0.456 130 K N 0.317 120.704 120.400 -0.022 0.000 2.063 130 K HA 0.014 4.335 4.320 0.003 0.000 0.204 130 K C 1.896 178.488 176.600 -0.014 0.000 1.039 130 K CA 0.946 57.220 56.287 -0.021 0.000 0.957 130 K CB 0.086 32.570 32.500 -0.027 0.000 0.764 130 K HN 0.088 nan 8.250 nan 0.000 0.447 131 N N -0.018 118.676 118.700 -0.011 0.000 2.142 131 N HA -0.057 4.685 4.740 0.003 0.000 0.186 131 N C 0.899 176.406 175.510 -0.005 0.000 1.023 131 N CA 1.390 54.432 53.050 -0.013 0.000 0.852 131 N CB -0.072 38.404 38.487 -0.018 0.000 0.998 131 N HN 0.269 nan 8.380 nan 0.000 0.424 132 G N -0.404 108.401 108.800 0.010 0.000 2.820 132 G HA2 0.467 4.428 3.960 0.003 0.000 0.291 132 G HA3 0.467 4.428 3.960 0.003 0.000 0.291 132 G C -0.960 173.950 174.900 0.017 0.000 1.323 132 G CA -0.173 44.939 45.100 0.020 0.000 1.055 132 G HN 0.151 nan 8.290 nan 0.000 0.520 133 N N -1.544 117.169 118.700 0.021 0.000 2.484 133 N HA 0.242 4.984 4.740 0.003 0.000 0.269 133 N C -0.249 175.273 175.510 0.019 0.000 1.237 133 N CA -0.388 52.671 53.050 0.016 0.000 0.838 133 N CB 1.539 40.031 38.487 0.009 0.000 1.593 133 N HN 0.429 nan 8.380 nan 0.000 0.485 134 Q N -0.592 119.219 119.800 0.018 0.000 2.494 134 Q HA -0.166 4.175 4.340 0.003 0.000 0.266 134 Q C 0.264 176.277 176.000 0.022 0.000 1.053 134 Q CA 1.478 57.292 55.803 0.018 0.000 1.029 134 Q CB -2.516 26.230 28.738 0.013 0.000 1.423 134 Q HN 0.886 nan 8.270 nan 0.000 0.516 135 T N -3.652 110.921 114.554 0.032 0.000 3.081 135 T HA 0.154 4.506 4.350 0.003 0.000 0.250 135 T C 0.509 175.234 174.700 0.042 0.000 1.100 135 T CA 0.242 62.365 62.100 0.038 0.000 1.038 135 T CB 0.100 69.002 68.868 0.056 0.000 0.962 135 T HN 0.330 nan 8.240 nan 0.000 0.516 136 K N 1.904 122.334 120.400 0.049 0.000 4.040 136 K HA -0.105 4.217 4.320 0.003 0.000 0.279 136 K C -2.698 173.961 176.600 0.098 0.000 0.890 136 K CA 0.128 56.454 56.287 0.065 0.000 0.782 136 K CB -1.127 31.398 32.500 0.041 0.000 1.613 136 K HN 0.443 nan 8.250 nan 0.000 0.440 137 P HA 0.094 nan 4.420 nan 0.000 0.280 137 P C -0.437 177.058 177.300 0.325 0.000 1.244 137 P CA 0.083 63.322 63.100 0.232 0.000 0.784 137 P CB 1.019 32.879 31.700 0.266 0.000 0.913 138 K N 1.192 121.740 120.400 0.247 0.000 2.280 138 K HA 0.399 4.721 4.320 0.003 0.000 0.234 138 K C -0.109 176.408 176.600 -0.138 0.000 1.028 138 K CA -0.757 55.596 56.287 0.110 0.000 0.882 138 K CB 1.285 33.810 32.500 0.042 0.000 1.194 138 K HN 0.594 nan 8.250 nan 0.000 0.458 139 H N 1.250 119.942 119.070 -0.628 0.000 2.511 139 H HA 0.192 4.750 4.556 0.003 0.000 0.328 139 H C -0.876 174.166 175.328 -0.476 0.000 1.044 139 H CA -0.721 54.709 56.048 -1.030 0.000 1.212 139 H CB 1.061 29.884 29.762 -1.564 0.000 1.428 139 H HN 0.386 nan 8.280 nan 0.000 0.483 140 V N 4.603 124.029 119.914 -0.813 0.000 2.421 140 V HA 0.216 4.338 4.120 0.003 0.000 0.271 140 V C -2.519 173.188 176.094 -0.646 0.000 1.031 140 V CA -1.689 60.292 62.300 -0.533 0.000 1.032 140 V CB -0.147 31.483 31.823 -0.322 0.000 1.009 140 V HN 0.615 nan 8.190 nan 0.000 0.477 141 P HA 0.205 nan 4.420 nan 0.000 0.265 141 P C 1.084 178.308 177.300 -0.126 0.000 1.187 141 P CA 1.699 64.727 63.100 -0.119 0.000 0.766 141 P CB 0.605 32.274 31.700 -0.052 0.000 0.820 142 G N 1.089 109.869 108.800 -0.034 0.000 2.225 142 G HA2 -0.191 3.771 3.960 0.003 0.000 0.267 142 G HA3 -0.191 3.771 3.960 0.003 0.000 0.267 142 G C -0.091 174.744 174.900 -0.109 0.000 1.024 142 G CA 0.314 45.401 45.100 -0.021 0.000 0.784 142 G HN 0.670 nan 8.290 nan 0.000 0.507 143 T N -0.537 113.882 114.554 -0.224 0.000 2.982 143 T HA 0.565 4.917 4.350 0.003 0.000 0.321 143 T C -1.847 172.695 174.700 -0.262 0.000 1.229 143 T CA -0.401 61.411 62.100 -0.481 0.000 1.044 143 T CB 3.025 71.498 68.868 -0.659 0.000 1.184 143 T HN -0.100 nan 8.240 nan 0.000 0.477 144 P HA 0.047 nan 4.420 nan 0.000 0.237 144 P C -0.242 177.024 177.300 -0.057 0.000 1.178 144 P CA 0.408 63.444 63.100 -0.107 0.000 0.766 144 P CB 0.066 31.631 31.700 -0.225 0.000 0.876 145 Y N -0.979 119.283 120.300 -0.063 0.000 2.326 145 Y HA 0.348 4.900 4.550 0.004 0.000 0.324 145 Y C 0.508 176.471 175.900 0.106 0.000 1.291 145 Y CA -0.357 57.828 58.100 0.141 0.000 1.348 145 Y CB 0.579 39.157 38.460 0.197 0.000 1.294 145 Y HN -0.142 nan 8.280 nan 0.000 0.525 146 W N 0.847 122.338 121.300 0.318 0.000 2.936 146 W HA 0.659 5.321 4.660 0.003 0.000 0.338 146 W C -1.339 175.264 176.519 0.139 0.000 1.121 146 W CA -0.813 56.648 57.345 0.193 0.000 1.209 146 W CB 1.616 31.182 29.460 0.177 0.000 1.420 146 W HN 0.226 nan 8.180 nan 0.000 0.516 147 V N 4.982 125.026 119.914 0.217 0.000 2.876 147 V HA 0.614 4.736 4.120 0.003 0.000 0.312 147 V C -0.561 175.560 176.094 0.045 0.000 1.085 147 V CA -1.283 60.984 62.300 -0.056 0.000 0.945 147 V CB 1.696 33.423 31.823 -0.160 0.000 1.017 147 V HN 0.411 nan 8.190 nan 0.000 0.428 148 I N 3.250 123.801 120.570 -0.031 0.000 2.519 148 I HA 0.554 4.725 4.170 0.003 0.000 0.287 148 I C 0.616 176.712 176.117 -0.036 0.000 1.047 148 I CA 0.722 62.033 61.300 0.018 0.000 1.381 148 I CB 1.324 39.355 38.000 0.052 0.000 1.417 148 I HN 0.507 nan 8.210 nan 0.000 0.540 149 T N 2.103 116.647 114.554 -0.016 0.000 2.978 149 T HA 0.117 4.469 4.350 0.003 0.000 0.248 149 T C 0.931 175.571 174.700 -0.100 0.000 1.018 149 T CA 0.222 62.286 62.100 -0.059 0.000 1.026 149 T CB -0.278 68.594 68.868 0.006 0.000 1.032 149 T HN 0.781 nan 8.240 nan 0.000 0.485 150 N N 3.374 122.040 118.700 -0.056 0.000 2.814 150 N HA 0.004 4.746 4.740 0.003 0.000 0.304 150 N C -0.780 174.681 175.510 -0.081 0.000 1.211 150 N CA 0.239 53.259 53.050 -0.052 0.000 1.158 150 N CB 0.002 38.480 38.487 -0.015 0.000 1.458 150 N HN 0.369 nan 8.380 nan 0.000 0.519 151 T N -0.657 113.819 114.554 -0.130 0.000 2.982 151 T HA 0.202 4.554 4.350 0.003 0.000 0.321 151 T C -0.283 174.320 174.700 -0.162 0.000 1.229 151 T CA -1.179 60.827 62.100 -0.157 0.000 1.044 151 T CB 0.936 69.652 68.868 -0.254 0.000 1.184 151 T HN 0.447 nan 8.240 nan 0.000 0.477 152 N N 1.255 119.881 118.700 -0.124 0.000 2.260 152 N HA 0.173 4.915 4.740 0.003 0.000 0.230 152 N C 1.181 176.605 175.510 -0.143 0.000 1.323 152 N CA 0.205 53.190 53.050 -0.108 0.000 0.897 152 N CB -0.241 38.203 38.487 -0.071 0.000 1.146 152 N HN 0.579 nan 8.380 nan 0.000 0.460 153 T N -1.129 113.359 114.554 -0.109 0.000 2.777 153 T HA -0.022 4.330 4.350 0.003 0.000 0.266 153 T C 1.851 176.495 174.700 -0.094 0.000 1.040 153 T CA 1.393 63.427 62.100 -0.110 0.000 1.141 153 T CB -1.047 67.782 68.868 -0.065 0.000 0.868 153 T HN 0.726 nan 8.240 nan 0.000 0.444 154 G N 1.670 110.430 108.800 -0.066 0.000 2.446 154 G HA2 -0.307 3.654 3.960 0.003 0.000 0.217 154 G HA3 -0.307 3.654 3.960 0.003 0.000 0.217 154 G C 1.561 176.429 174.900 -0.054 0.000 1.168 154 G CA 1.123 46.197 45.100 -0.044 0.000 0.771 154 G HN 0.495 nan 8.290 nan 0.000 0.551 155 R N 0.558 121.006 120.500 -0.086 0.000 2.096 155 R HA -0.004 4.337 4.340 0.003 0.000 0.235 155 R C 2.426 178.636 176.300 -0.151 0.000 1.127 155 R CA 1.624 57.661 56.100 -0.105 0.000 0.968 155 R CB -0.302 29.920 30.300 -0.130 0.000 0.861 155 R HN 0.285 nan 8.270 nan 0.000 0.440 156 K N -0.206 120.043 120.400 -0.252 0.000 2.152 156 K HA -0.150 4.171 4.320 0.003 0.000 0.206 156 K C 2.089 178.682 176.600 -0.013 0.000 1.048 156 K CA 1.658 57.708 56.287 -0.396 0.000 0.933 156 K CB -0.087 32.007 32.500 -0.676 0.000 0.721 156 K HN 0.307 nan 8.250 nan 0.000 0.447 157 C N -0.154 119.147 119.300 0.001 0.000 2.476 157 C HA -0.036 4.426 4.460 0.003 0.000 0.278 157 C C 2.713 177.751 174.990 0.080 0.000 1.274 157 C CA 0.635 59.694 59.018 0.067 0.000 1.713 157 C CB -0.652 27.108 27.740 0.034 0.000 2.039 157 C HN 0.436 nan 8.230 nan 0.000 0.484 158 S N 1.007 116.735 115.700 0.047 0.000 2.387 158 S HA -0.256 4.215 4.470 0.003 0.000 0.230 158 S C 1.792 176.461 174.600 0.116 0.000 1.035 158 S CA 1.810 60.047 58.200 0.062 0.000 1.014 158 S CB -0.415 62.804 63.200 0.031 0.000 0.836 158 S HN 0.576 nan 8.310 nan 0.000 0.466 159 M N 0.348 120.033 119.600 0.140 0.000 2.132 159 M HA -0.058 4.423 4.480 0.003 0.000 0.263 159 M C 1.732 178.176 176.300 0.240 0.000 1.065 159 M CA 1.155 56.599 55.300 0.240 0.000 1.122 159 M CB -0.332 32.460 32.600 0.320 0.000 1.365 159 M HN 0.242 nan 8.290 nan 0.000 0.411 160 I N 0.081 120.791 120.570 0.232 0.000 2.252 160 I HA -0.229 3.942 4.170 0.003 0.000 0.245 160 I C 2.186 178.340 176.117 0.061 0.000 1.102 160 I CA 1.490 62.865 61.300 0.125 0.000 1.385 160 I CB -1.341 36.736 38.000 0.128 0.000 1.064 160 I HN 0.390 nan 8.210 nan 0.000 0.414 161 E N 0.215 120.465 120.200 0.084 0.000 2.033 161 E HA -0.337 4.014 4.350 0.003 0.000 0.199 161 E C 2.303 178.953 176.600 0.083 0.000 1.011 161 E CA 1.978 58.418 56.400 0.067 0.000 0.815 161 E CB -0.161 29.585 29.700 0.077 0.000 0.755 161 E HN 0.496 nan 8.360 nan 0.000 0.451 162 H N 0.493 119.574 119.070 0.017 0.000 2.251 162 H HA -0.150 4.408 4.556 0.002 0.000 0.294 162 H C 2.027 177.338 175.328 -0.027 0.000 1.078 162 H CA 2.454 58.501 56.048 -0.001 0.000 1.246 162 H CB -0.497 29.266 29.762 0.002 0.000 1.358 162 H HN 0.195 nan 8.280 nan 0.000 0.488 163 I N -0.219 120.235 120.570 -0.194 0.000 2.194 163 I HA -0.342 3.830 4.170 0.003 0.000 0.246 163 I C 2.549 178.583 176.117 -0.138 0.000 1.093 163 I CA 1.741 62.861 61.300 -0.301 0.000 1.355 163 I CB -0.361 37.480 38.000 -0.264 0.000 1.046 163 I HN 0.398 nan 8.210 nan 0.000 0.413 164 M N -0.390 119.182 119.600 -0.047 0.000 2.193 164 M HA -0.192 4.290 4.480 0.003 0.000 0.265 164 M C 2.437 178.840 176.300 0.171 0.000 1.071 164 M CA 1.446 56.791 55.300 0.077 0.000 1.140 164 M CB -0.419 32.105 32.600 -0.128 0.000 1.369 164 M HN 0.271 nan 8.290 nan 0.000 0.423 165 Q N -0.220 119.606 119.800 0.044 0.000 2.124 165 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 165 Q C 2.025 178.017 176.000 -0.013 0.000 0.977 165 Q CA 1.987 57.812 55.803 0.037 0.000 0.850 165 Q CB -0.049 28.707 28.738 0.030 0.000 0.901 165 Q HN 0.385 nan 8.270 nan 0.000 0.429 166 S N -0.588 115.042 115.700 -0.115 0.000 2.428 166 S HA 0.002 4.473 4.470 0.003 0.000 0.230 166 S C 1.534 176.079 174.600 -0.092 0.000 1.014 166 S CA 0.554 58.660 58.200 -0.158 0.000 0.957 166 S CB -0.011 62.977 63.200 -0.352 0.000 0.784 166 S HN 0.454 nan 8.310 nan 0.000 0.499 167 M N 0.985 120.571 119.600 -0.023 0.000 2.530 167 M HA 0.245 4.727 4.480 0.003 0.000 0.231 167 M C -0.204 175.979 176.300 -0.194 0.000 1.180 167 M CA 0.168 55.440 55.300 -0.046 0.000 0.985 167 M CB -0.049 32.608 32.600 0.096 0.000 1.623 167 M HN 0.275 nan 8.290 nan 0.000 0.475 168 Q N -0.838 118.895 119.800 -0.111 0.000 2.478 168 Q HA -0.180 4.162 4.340 0.003 0.000 0.286 168 Q C -1.016 174.853 176.000 -0.219 0.000 1.299 168 Q CA 0.413 56.128 55.803 -0.146 0.000 0.826 168 Q CB -2.229 26.404 28.738 -0.175 0.000 1.199 168 Q HN 0.382 nan 8.270 nan 0.000 0.451 169 F N 1.663 121.590 119.950 -0.039 0.000 2.394 169 F HA 0.362 4.889 4.527 -0.000 0.000 0.340 169 F C -1.307 174.479 175.800 -0.024 0.000 1.105 169 F CA -2.198 55.783 58.000 -0.031 0.000 1.124 169 F CB 0.565 39.546 39.000 -0.033 0.000 1.145 169 F HN -0.058 nan 8.300 nan 0.000 0.505 170 P HA -0.015 nan 4.420 nan 0.000 0.265 170 P C 0.055 177.409 177.300 0.090 0.000 1.187 170 P CA 0.164 63.321 63.100 0.095 0.000 0.766 170 P CB 0.770 32.517 31.700 0.079 0.000 0.820 171 A N 3.976 126.830 122.820 0.056 0.000 1.873 171 A HA -0.245 4.077 4.320 0.003 0.000 0.218 171 A C 2.095 179.699 177.584 0.033 0.000 1.193 171 A CA 1.743 53.806 52.037 0.043 0.000 0.629 171 A CB -1.140 17.878 19.000 0.030 0.000 0.826 171 A HN 0.652 nan 8.150 nan 0.000 0.447 172 E N -0.925 119.292 120.200 0.029 0.000 2.049 172 E HA -0.245 4.107 4.350 0.003 0.000 0.198 172 E C 1.994 178.601 176.600 0.013 0.000 1.007 172 E CA 1.464 57.875 56.400 0.019 0.000 0.809 172 E CB -0.360 29.350 29.700 0.017 0.000 0.749 172 E HN 0.503 nan 8.360 nan 0.000 0.450 173 L N 1.425 122.660 121.223 0.020 0.000 2.042 173 L HA -0.192 4.149 4.340 0.003 0.000 0.210 173 L C 2.113 178.958 176.870 -0.042 0.000 1.076 173 L CA 1.520 56.358 54.840 -0.003 0.000 0.749 173 L CB -0.424 41.650 42.059 0.026 0.000 0.893 173 L HN 0.140 nan 8.230 nan 0.000 0.432 174 I N -0.573 119.980 120.570 -0.028 0.000 2.151 174 I HA -0.288 3.884 4.170 0.003 0.000 0.243 174 I C 2.487 178.587 176.117 -0.029 0.000 1.080 174 I CA 1.328 62.597 61.300 -0.051 0.000 1.339 174 I CB -0.520 37.475 38.000 -0.008 0.000 1.039 174 I HN 0.329 nan 8.210 nan 0.000 0.409 175 E N 1.086 121.282 120.200 -0.007 0.000 2.085 175 E HA -0.212 4.140 4.350 0.003 0.000 0.194 175 E C 2.129 178.728 176.600 -0.002 0.000 0.994 175 E CA 1.248 57.648 56.400 0.001 0.000 0.801 175 E CB -0.169 29.535 29.700 0.007 0.000 0.743 175 E HN 0.489 nan 8.360 nan 0.000 0.453 176 K N 0.266 120.659 120.400 -0.010 0.000 2.002 176 K HA -0.094 4.228 4.320 0.003 0.000 0.209 176 K C 2.285 178.877 176.600 -0.013 0.000 1.048 176 K CA 1.202 57.483 56.287 -0.010 0.000 0.930 176 K CB -0.264 32.226 32.500 -0.018 0.000 0.714 176 K HN -0.056 nan 8.250 nan 0.000 0.438 177 V N 1.295 121.182 119.914 -0.045 0.000 2.282 177 V HA -0.351 3.771 4.120 0.003 0.000 0.249 177 V C 2.394 178.493 176.094 0.008 0.000 1.057 177 V CA 1.754 64.021 62.300 -0.056 0.000 1.032 177 V CB -0.483 31.262 31.823 -0.130 0.000 0.645 177 V HN 0.466 nan 8.190 nan 0.000 0.447 178 C N 0.597 119.902 119.300 0.008 0.000 2.432 178 C HA 0.010 4.471 4.460 0.003 0.000 0.282 178 C C 2.786 177.802 174.990 0.044 0.000 1.388 178 C CA 0.492 59.532 59.018 0.037 0.000 1.777 178 C CB -1.709 26.048 27.740 0.028 0.000 1.882 178 C HN 0.711 nan 8.230 nan 0.000 0.520 179 G N 0.741 109.561 108.800 0.034 0.000 2.448 179 G HA2 -0.162 3.800 3.960 0.003 0.000 0.218 179 G HA3 -0.162 3.800 3.960 0.003 0.000 0.218 179 G C 1.702 176.633 174.900 0.052 0.000 1.135 179 G CA 1.637 46.758 45.100 0.035 0.000 0.784 179 G HN 0.606 nan 8.290 nan 0.000 0.543 180 T N -1.151 113.453 114.554 0.083 0.000 3.067 180 T HA 0.314 4.665 4.350 0.003 0.000 0.257 180 T C 1.445 176.223 174.700 0.129 0.000 1.105 180 T CA -0.368 61.809 62.100 0.128 0.000 1.104 180 T CB -0.021 68.985 68.868 0.230 0.000 0.925 180 T HN 0.166 nan 8.240 nan 0.000 0.498 181 I N 0.000 120.646 120.570 0.127 0.000 2.984 181 I HA 0.000 4.172 4.170 0.003 0.000 0.288 181 I CA 0.000 61.365 61.300 0.109 0.000 1.566 181 I CB 0.000 38.076 38.000 0.127 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494