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 2ahr_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKIGIIGV GKXASAIIKG LKQTPHELII SGSSLERSKE IAEQLALPYA DATA SEQUENCE XSHQDLIDQV DLVILGIKPQ LFETVLKPLH FKQPIISXAA GISLQRLATF DATA SEQUENCE VGQDLPLLRI XPNXNAQILQ SSTALTGNAL VSQELQARVR DLTDSFGSTF DATA SEQUENCE DISEKDFDTF TALAGSSPAY IYLFIEALAK AGVKNGIPKA KALEIVTQTV DATA SEQUENCE LASASNLKTS SQSPHDFIDA ICSPGGTTIA GLXELERLGL TATVSSAIDK DATA SEQUENCE TIDKAKSL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.563 175.510 0.088 0.000 1.280 -1 N CA 0.000 53.080 53.050 0.049 0.000 0.885 -1 N CB 0.000 38.508 38.487 0.035 0.000 1.341 3 I N 2.826 123.411 120.570 0.026 0.000 2.433 3 I HA 0.490 4.660 4.170 0.000 0.000 0.292 3 I C 0.447 176.583 176.117 0.032 0.000 1.001 3 I CA -0.797 60.511 61.300 0.013 0.000 1.119 3 I CB 2.115 40.114 38.000 -0.002 0.000 1.289 3 I HN 0.676 nan 8.210 nan 0.000 0.438 4 G N 6.660 115.480 108.800 0.034 0.000 2.416 4 G HA2 0.786 4.746 3.960 0.000 0.000 0.329 4 G HA3 0.786 4.746 3.960 0.000 0.000 0.329 4 G C -0.809 174.113 174.900 0.037 0.000 1.173 4 G CA -0.484 44.641 45.100 0.042 0.000 0.929 4 G HN 0.497 nan 8.290 nan 0.000 0.475 5 I N 2.182 122.773 120.570 0.035 0.000 2.410 5 I HA 0.323 4.493 4.170 0.000 0.000 0.286 5 I C -0.543 175.576 176.117 0.002 0.000 1.009 5 I CA -0.533 60.777 61.300 0.017 0.000 1.111 5 I CB 1.959 39.971 38.000 0.020 0.000 1.262 5 I HN 0.190 nan 8.210 nan 0.000 0.443 6 I N 5.672 126.213 120.570 -0.048 0.000 2.312 6 I HA 0.530 4.700 4.170 0.000 0.000 0.290 6 I C 0.630 176.680 176.117 -0.112 0.000 1.008 6 I CA -0.281 60.933 61.300 -0.143 0.000 1.226 6 I CB 1.288 39.112 38.000 -0.294 0.000 1.371 6 I HN 0.843 nan 8.210 nan 0.000 0.468 7 G N 4.667 113.438 108.800 -0.049 0.000 3.399 7 G HA2 -0.081 3.879 3.960 0.000 0.000 0.685 7 G HA3 -0.081 3.879 3.960 0.000 0.000 0.685 7 G C -0.953 173.950 174.900 0.006 0.000 0.952 7 G CA -1.014 44.082 45.100 -0.006 0.000 0.793 7 G HN 0.481 nan 8.290 nan 0.000 0.492 8 V N 3.896 123.820 119.914 0.017 0.000 2.380 8 V HA 0.754 4.874 4.120 0.000 0.000 0.272 8 V C 1.073 177.172 176.094 0.008 0.000 1.011 8 V CA 0.340 62.646 62.300 0.010 0.000 0.826 8 V CB 0.741 32.573 31.823 0.014 0.000 1.040 8 V HN 1.426 nan 8.190 nan 0.000 0.441 9 G N 3.134 111.937 108.800 0.006 0.000 2.940 9 G HA2 0.518 4.478 3.960 0.000 0.000 0.164 9 G HA3 0.518 4.478 3.960 0.000 0.000 0.164 9 G C -0.119 174.779 174.900 -0.004 0.000 1.326 9 G CA -0.690 44.413 45.100 0.005 0.000 1.020 9 G HN 0.496 nan 8.290 nan 0.000 0.586 13 S N 1.064 116.735 115.700 -0.048 0.000 2.399 13 S HA 0.003 4.473 4.470 0.000 0.000 0.231 13 S C 2.120 176.682 174.600 -0.062 0.000 1.022 13 S CA 1.655 59.830 58.200 -0.041 0.000 0.983 13 S CB -0.321 62.864 63.200 -0.024 0.000 0.803 13 S HN 1.158 nan 8.310 nan 0.000 0.480 14 A N 1.751 124.522 122.820 -0.082 0.000 1.969 14 A HA -0.006 4.314 4.320 0.000 0.000 0.218 14 A C 2.071 179.544 177.584 -0.185 0.000 1.169 14 A CA 1.285 53.263 52.037 -0.098 0.000 0.635 14 A CB -0.733 18.220 19.000 -0.078 0.000 0.810 14 A HN 0.701 nan 8.150 nan 0.000 0.445 15 I N -4.003 116.376 120.570 -0.317 0.000 3.419 15 I HA 0.041 4.211 4.170 0.000 0.000 0.286 15 I C 1.499 177.465 176.117 -0.252 0.000 1.268 15 I CA 0.185 61.114 61.300 -0.618 0.000 1.414 15 I CB -0.112 37.219 38.000 -1.116 0.000 1.074 15 I HN -0.007 nan 8.210 nan 0.000 0.457 16 I N 2.962 123.462 120.570 -0.117 0.000 2.163 16 I HA -0.233 3.937 4.170 0.000 0.000 0.243 16 I C 2.521 178.653 176.117 0.025 0.000 1.085 16 I CA 1.501 62.788 61.300 -0.021 0.000 1.347 16 I CB -1.174 36.819 38.000 -0.012 0.000 1.044 16 I HN 0.397 nan 8.210 nan 0.000 0.408 17 K N 0.670 121.080 120.400 0.018 0.000 2.063 17 K HA -0.140 4.180 4.320 0.000 0.000 0.208 17 K C 2.130 178.783 176.600 0.089 0.000 1.048 17 K CA 1.668 57.983 56.287 0.046 0.000 0.928 17 K CB -1.229 31.292 32.500 0.036 0.000 0.713 17 K HN 0.414 nan 8.250 nan 0.000 0.442 18 G N 1.862 110.749 108.800 0.144 0.000 2.403 18 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 18 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 18 G C 1.697 176.731 174.900 0.223 0.000 1.154 18 G CA 0.220 45.462 45.100 0.235 0.000 0.784 18 G HN 0.123 nan 8.290 nan 0.000 0.538 19 L N -0.171 121.184 121.223 0.221 0.000 2.131 19 L HA -0.039 4.301 4.340 0.000 0.000 0.210 19 L C 2.863 179.813 176.870 0.133 0.000 1.092 19 L CA 1.044 56.000 54.840 0.193 0.000 0.759 19 L CB -0.232 41.922 42.059 0.159 0.000 0.903 19 L HN 0.212 nan 8.230 nan 0.000 0.435 20 K N -0.225 120.234 120.400 0.098 0.000 2.211 20 K HA -0.147 4.173 4.320 0.000 0.000 0.203 20 K C 1.901 178.534 176.600 0.056 0.000 1.050 20 K CA 0.882 57.210 56.287 0.069 0.000 0.945 20 K CB -0.008 32.525 32.500 0.054 0.000 0.732 20 K HN 0.404 nan 8.250 nan 0.000 0.451 21 Q N 0.672 120.509 119.800 0.063 0.000 2.515 21 Q HA -0.043 4.297 4.340 0.000 0.000 0.212 21 Q C 0.553 176.567 176.000 0.023 0.000 0.970 21 Q CA 0.657 56.484 55.803 0.041 0.000 0.941 21 Q CB 0.057 28.822 28.738 0.046 0.000 0.998 21 Q HN 0.316 nan 8.270 nan 0.000 0.518 22 T N -2.659 111.916 114.554 0.035 0.000 2.918 22 T HA 0.231 4.581 4.350 0.000 0.000 0.283 22 T C -2.003 172.635 174.700 -0.103 0.000 1.001 22 T CA -1.936 60.152 62.100 -0.020 0.000 1.041 22 T CB 1.213 70.135 68.868 0.090 0.000 1.028 22 T HN -0.200 nan 8.240 nan 0.000 0.511 23 P HA -0.007 nan 4.420 nan 0.000 0.225 23 P C 0.309 177.477 177.300 -0.220 0.000 1.148 23 P CA 0.807 63.753 63.100 -0.257 0.000 0.779 23 P CB -0.130 31.373 31.700 -0.328 0.000 0.780 24 H N 0.112 119.198 119.070 0.027 0.000 2.615 24 H HA 0.187 4.743 4.556 0.000 0.000 0.363 24 H C 0.357 175.703 175.328 0.030 0.000 1.148 24 H CA -0.023 56.042 56.048 0.029 0.000 1.401 24 H CB 0.674 30.457 29.762 0.035 0.000 1.461 24 H HN 0.131 nan 8.280 nan 0.000 0.588 25 E N 1.659 121.954 120.200 0.159 0.000 2.266 25 E HA 0.414 4.764 4.350 0.000 0.000 0.277 25 E C -0.931 175.723 176.600 0.090 0.000 1.018 25 E CA -0.566 55.891 56.400 0.094 0.000 0.840 25 E CB 0.697 30.437 29.700 0.067 0.000 1.082 25 E HN 0.361 nan 8.360 nan 0.000 0.395 26 L N 4.896 126.161 121.223 0.071 0.000 2.370 26 L HA 0.685 5.025 4.340 0.000 0.000 0.266 26 L C -0.458 176.444 176.870 0.053 0.000 1.002 26 L CA -0.964 53.914 54.840 0.064 0.000 0.818 26 L CB 1.860 43.960 42.059 0.068 0.000 1.325 26 L HN 0.607 nan 8.230 nan 0.000 0.418 27 I N 2.215 122.816 120.570 0.052 0.000 2.913 27 I HA 0.610 4.780 4.170 0.000 0.000 0.302 27 I C -1.653 174.505 176.117 0.067 0.000 1.246 27 I CA -0.673 60.660 61.300 0.055 0.000 1.010 27 I CB 2.616 40.636 38.000 0.034 0.000 1.259 27 I HN 0.662 nan 8.210 nan 0.000 0.434 28 I N 2.803 123.429 120.570 0.095 0.000 3.042 28 I HA 0.823 4.993 4.170 0.000 0.000 0.310 28 I C -0.956 175.245 176.117 0.141 0.000 1.117 28 I CA -0.578 60.782 61.300 0.100 0.000 1.003 28 I CB 2.094 40.146 38.000 0.088 0.000 1.228 28 I HN 0.445 nan 8.210 nan 0.000 0.443 29 S N 1.359 117.142 115.700 0.139 0.000 2.649 29 S HA 0.791 5.261 4.470 0.000 0.000 0.274 29 S C -0.387 174.342 174.600 0.215 0.000 1.176 29 S CA -0.074 58.251 58.200 0.208 0.000 0.988 29 S CB 0.666 64.056 63.200 0.316 0.000 1.071 29 S HN 1.310 nan 8.310 nan 0.000 0.478 30 G N 1.569 110.472 108.800 0.171 0.000 2.641 30 G HA2 0.421 4.381 3.960 0.000 0.000 0.239 30 G HA3 0.421 4.381 3.960 0.000 0.000 0.239 30 G C 0.986 175.981 174.900 0.158 0.000 1.402 30 G CA 0.076 45.256 45.100 0.132 0.000 1.046 30 G HN 1.146 nan 8.290 nan 0.000 0.565 31 S N -1.546 114.204 115.700 0.083 0.000 2.603 31 S HA 0.305 4.775 4.470 0.000 0.000 0.220 31 S C 0.735 175.338 174.600 0.005 0.000 0.967 31 S CA 0.650 58.886 58.200 0.061 0.000 0.920 31 S CB -0.541 62.684 63.200 0.043 0.000 0.773 31 S HN 1.534 nan 8.310 nan 0.000 0.529 32 S N -0.724 114.969 115.700 -0.012 0.000 2.595 32 S HA 0.471 4.941 4.470 0.000 0.000 0.270 32 S C -0.021 174.560 174.600 -0.033 0.000 1.145 32 S CA -0.699 57.479 58.200 -0.036 0.000 0.825 32 S CB 0.593 63.776 63.200 -0.028 0.000 1.107 32 S HN 0.110 nan 8.310 nan 0.000 0.461 33 L N 1.591 122.796 121.223 -0.032 0.000 2.083 33 L HA 0.134 4.474 4.340 0.000 0.000 0.209 33 L C 2.504 179.337 176.870 -0.063 0.000 1.083 33 L CA 2.584 57.416 54.840 -0.014 0.000 0.752 33 L CB -0.902 41.166 42.059 0.016 0.000 0.899 33 L HN 1.017 nan 8.230 nan 0.000 0.433 34 E N -1.055 119.111 120.200 -0.056 0.000 2.085 34 E HA -0.245 4.106 4.350 0.000 0.000 0.194 34 E C 2.164 178.708 176.600 -0.093 0.000 0.994 34 E CA 1.034 57.390 56.400 -0.074 0.000 0.801 34 E CB 0.020 29.691 29.700 -0.048 0.000 0.743 34 E HN 0.322 nan 8.360 nan 0.000 0.453 35 R N 0.166 120.626 120.500 -0.066 0.000 2.090 35 R HA 0.018 4.358 4.340 0.000 0.000 0.228 35 R C 2.545 178.797 176.300 -0.079 0.000 1.110 35 R CA 0.998 57.064 56.100 -0.057 0.000 0.973 35 R CB -0.731 29.555 30.300 -0.024 0.000 0.869 35 R HN 0.135 nan 8.270 nan 0.000 0.440 36 S N 1.731 117.381 115.700 -0.084 0.000 2.365 36 S HA -0.202 4.269 4.470 0.000 0.000 0.225 36 S C 1.771 176.195 174.600 -0.294 0.000 1.039 36 S CA 2.206 60.350 58.200 -0.094 0.000 1.033 36 S CB -0.098 63.111 63.200 0.015 0.000 0.887 36 S HN 0.394 nan 8.310 nan 0.000 0.447 37 K N 1.940 122.033 120.400 -0.510 0.000 2.097 37 K HA -0.013 4.307 4.320 0.000 0.000 0.205 37 K C 1.571 178.000 176.600 -0.285 0.000 1.050 37 K CA 1.503 57.403 56.287 -0.645 0.000 0.938 37 K CB -0.563 31.553 32.500 -0.641 0.000 0.718 37 K HN 0.364 nan 8.250 nan 0.000 0.442 38 E N 0.569 120.661 120.200 -0.181 0.000 2.110 38 E HA -0.101 4.249 4.350 0.000 0.000 0.193 38 E C 2.068 178.624 176.600 -0.073 0.000 0.988 38 E CA 1.385 57.724 56.400 -0.101 0.000 0.804 38 E CB -0.267 29.390 29.700 -0.073 0.000 0.745 38 E HN 0.350 nan 8.360 nan 0.000 0.458 39 I N 1.165 121.693 120.570 -0.071 0.000 2.286 39 I HA -0.203 3.967 4.170 0.000 0.000 0.245 39 I C 2.576 178.681 176.117 -0.020 0.000 1.104 39 I CA 0.798 62.078 61.300 -0.033 0.000 1.397 39 I CB -0.249 37.741 38.000 -0.015 0.000 1.072 39 I HN 0.042 nan 8.210 nan 0.000 0.417 40 A N 0.152 122.954 122.820 -0.031 0.000 1.908 40 A HA -0.257 4.063 4.320 0.000 0.000 0.218 40 A C 2.336 179.927 177.584 0.012 0.000 1.181 40 A CA 1.715 53.765 52.037 0.022 0.000 0.627 40 A CB -0.587 18.454 19.000 0.069 0.000 0.818 40 A HN 0.409 nan 8.150 nan 0.000 0.445 41 E N -0.595 119.589 120.200 -0.027 0.000 2.038 41 E HA -0.228 4.122 4.350 0.000 0.000 0.195 41 E C 2.163 178.760 176.600 -0.005 0.000 1.000 41 E CA 1.462 57.852 56.400 -0.016 0.000 0.803 41 E CB -0.178 29.499 29.700 -0.038 0.000 0.750 41 E HN 0.559 nan 8.360 nan 0.000 0.448 42 Q N -0.317 119.476 119.800 -0.011 0.000 2.167 42 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 42 Q C 1.958 177.960 176.000 0.003 0.000 0.970 42 Q CA 0.790 56.590 55.803 -0.005 0.000 0.855 42 Q CB 0.026 28.758 28.738 -0.010 0.000 0.911 42 Q HN 0.211 nan 8.270 nan 0.000 0.438 43 L N -0.973 120.256 121.223 0.009 0.000 2.616 43 L HA 0.314 4.654 4.340 0.000 0.000 0.229 43 L C 0.365 177.250 176.870 0.025 0.000 1.110 43 L CA 0.285 55.135 54.840 0.016 0.000 0.884 43 L CB -0.138 41.931 42.059 0.018 0.000 1.115 43 L HN 0.073 nan 8.230 nan 0.000 0.481 44 A N 0.419 123.256 122.820 0.028 0.000 2.416 44 A HA -0.188 4.132 4.320 0.000 0.000 0.293 44 A C -0.217 177.395 177.584 0.046 0.000 1.452 44 A CA 0.754 52.813 52.037 0.036 0.000 0.738 44 A CB -2.074 16.943 19.000 0.028 0.000 1.123 44 A HN 0.246 nan 8.150 nan 0.000 0.389 45 L N -0.154 121.106 121.223 0.062 0.000 2.466 45 L HA 0.570 4.910 4.340 0.000 0.000 0.258 45 L C -2.435 174.501 176.870 0.110 0.000 0.973 45 L CA -2.413 52.471 54.840 0.073 0.000 0.826 45 L CB 2.420 44.518 42.059 0.065 0.000 1.372 45 L HN 0.161 nan 8.230 nan 0.000 0.409 46 P HA 0.095 nan 4.420 nan 0.000 0.269 46 P C -1.673 175.717 177.300 0.150 0.000 1.209 46 P CA 0.154 63.308 63.100 0.090 0.000 0.776 46 P CB 0.186 31.896 31.700 0.016 0.000 0.876 47 Y N 0.115 120.425 120.300 0.018 0.000 2.509 47 Y HA 0.820 5.370 4.550 0.000 0.000 0.341 47 Y C -0.200 175.712 175.900 0.019 0.000 1.038 47 Y CA -1.667 56.446 58.100 0.021 0.000 1.089 47 Y CB 0.882 39.353 38.460 0.018 0.000 1.241 47 Y HN 0.467 nan 8.280 nan 0.000 0.468 51 H N 0.736 119.789 119.070 -0.028 0.000 2.319 51 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 51 H C 2.147 177.415 175.328 -0.101 0.000 1.092 51 H CA 2.455 58.471 56.048 -0.054 0.000 1.302 51 H CB -0.554 29.166 29.762 -0.069 0.000 1.373 51 H HN 0.700 nan 8.280 nan 0.000 0.497 52 Q N 0.806 120.611 119.800 0.008 0.000 2.124 52 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 52 Q C 1.902 177.882 176.000 -0.033 0.000 0.977 52 Q CA 1.721 57.490 55.803 -0.057 0.000 0.850 52 Q CB -0.301 28.414 28.738 -0.040 0.000 0.901 52 Q HN 0.373 nan 8.270 nan 0.000 0.429 53 D N -0.979 119.412 120.400 -0.015 0.000 2.123 53 D HA -0.173 4.467 4.640 0.000 0.000 0.196 53 D C 1.646 177.942 176.300 -0.007 0.000 0.992 53 D CA 0.991 54.982 54.000 -0.015 0.000 0.833 53 D CB -0.207 40.581 40.800 -0.019 0.000 0.954 53 D HN 0.319 nan 8.370 nan 0.000 0.455 54 L N 0.520 121.753 121.223 0.017 0.000 1.994 54 L HA -0.034 4.306 4.340 0.000 0.000 0.208 54 L C 2.215 179.093 176.870 0.014 0.000 1.071 54 L CA 1.528 56.385 54.840 0.028 0.000 0.745 54 L CB -0.988 41.113 42.059 0.070 0.000 0.892 54 L HN 0.167 nan 8.230 nan 0.000 0.431 55 I N 0.050 120.611 120.570 -0.014 0.000 2.194 55 I HA -0.322 3.848 4.170 0.000 0.000 0.246 55 I C 1.941 178.051 176.117 -0.012 0.000 1.093 55 I CA 1.531 62.812 61.300 -0.031 0.000 1.355 55 I CB -0.558 37.331 38.000 -0.185 0.000 1.046 55 I HN 0.295 nan 8.210 nan 0.000 0.413 56 D N 0.415 120.802 120.400 -0.021 0.000 2.263 56 D HA -0.178 4.462 4.640 0.000 0.000 0.208 56 D C 1.669 177.967 176.300 -0.004 0.000 0.971 56 D CA 1.024 55.015 54.000 -0.014 0.000 0.867 56 D CB -0.123 40.666 40.800 -0.020 0.000 0.929 56 D HN 0.629 nan 8.370 nan 0.000 0.492 57 Q N -0.393 119.407 119.800 -0.000 0.000 2.157 57 Q HA 0.347 4.687 4.340 0.000 0.000 0.229 57 Q C -0.398 175.609 176.000 0.012 0.000 0.827 57 Q CA -0.174 55.630 55.803 0.002 0.000 1.055 57 Q CB 1.085 29.820 28.738 -0.006 0.000 1.157 57 Q HN -0.113 nan 8.270 nan 0.000 0.482 58 V N 0.941 120.867 119.914 0.019 0.000 2.841 58 V HA 0.141 4.261 4.120 0.000 0.000 0.310 58 V C -0.252 175.859 176.094 0.029 0.000 1.090 58 V CA -0.535 61.781 62.300 0.026 0.000 0.930 58 V CB 2.252 34.096 31.823 0.034 0.000 1.014 58 V HN 0.259 nan 8.190 nan 0.000 0.425 59 D N 2.509 122.921 120.400 0.020 0.000 2.249 59 D HA 0.101 4.741 4.640 0.000 0.000 0.205 59 D C -0.045 176.260 176.300 0.008 0.000 0.962 59 D CA 0.947 54.954 54.000 0.012 0.000 0.860 59 D CB 1.027 41.827 40.800 0.000 0.000 0.955 59 D HN 0.173 nan 8.370 nan 0.000 0.505 60 L N 0.487 121.714 121.223 0.007 0.000 2.482 60 L HA 0.306 4.646 4.340 0.000 0.000 0.263 60 L C -1.519 175.365 176.870 0.023 0.000 0.957 60 L CA -0.744 54.097 54.840 0.002 0.000 0.836 60 L CB 2.476 44.513 42.059 -0.037 0.000 1.324 60 L HN -0.370 nan 8.230 nan 0.000 0.406 61 V N 5.615 125.547 119.914 0.030 0.000 2.459 61 V HA 0.537 4.657 4.120 0.000 0.000 0.295 61 V C -0.051 176.040 176.094 -0.005 0.000 1.029 61 V CA -0.402 61.921 62.300 0.039 0.000 0.874 61 V CB 1.645 33.533 31.823 0.110 0.000 0.985 61 V HN 0.584 nan 8.190 nan 0.000 0.438 62 I N 5.601 126.172 120.570 0.001 0.000 2.354 62 I HA 0.410 4.580 4.170 0.000 0.000 0.292 62 I C -0.514 175.586 176.117 -0.028 0.000 0.989 62 I CA -0.459 60.840 61.300 -0.003 0.000 1.188 62 I CB 1.573 39.585 38.000 0.020 0.000 1.342 62 I HN 0.346 nan 8.210 nan 0.000 0.457 63 L N 5.862 127.057 121.223 -0.047 0.000 2.264 63 L HA 0.434 4.774 4.340 0.000 0.000 0.289 63 L C 1.050 177.921 176.870 0.002 0.000 1.044 63 L CA -0.124 54.666 54.840 -0.084 0.000 0.807 63 L CB 1.166 43.103 42.059 -0.202 0.000 1.192 63 L HN 0.813 nan 8.230 nan 0.000 0.425 64 G N 4.060 112.855 108.800 -0.008 0.000 3.519 64 G HA2 0.254 4.214 3.960 0.000 0.000 0.269 64 G HA3 0.254 4.214 3.960 0.000 0.000 0.269 64 G C 0.463 175.393 174.900 0.050 0.000 1.028 64 G CA -0.210 44.907 45.100 0.030 0.000 0.809 64 G HN 0.580 nan 8.290 nan 0.000 0.521 65 I N -2.662 117.938 120.570 0.051 0.000 2.945 65 I HA 0.473 4.643 4.170 0.000 0.000 0.292 65 I C 0.117 176.358 176.117 0.207 0.000 1.093 65 I CA -0.935 60.419 61.300 0.090 0.000 1.336 65 I CB 0.833 38.851 38.000 0.029 0.000 1.435 65 I HN -0.299 nan 8.210 nan 0.000 0.593 66 K N 3.230 123.724 120.400 0.156 0.000 2.319 66 K HA 0.165 4.485 4.320 0.000 0.000 0.265 66 K C -1.494 175.209 176.600 0.172 0.000 1.000 66 K CA -1.128 55.237 56.287 0.131 0.000 0.943 66 K CB 0.615 33.159 32.500 0.072 0.000 0.950 66 K HN 0.502 nan 8.250 nan 0.000 0.485 67 P HA -0.180 nan 4.420 nan 0.000 0.216 67 P C 0.582 177.825 177.300 -0.095 0.000 1.150 67 P CA 1.486 64.426 63.100 -0.266 0.000 0.837 67 P CB 0.258 31.807 31.700 -0.251 0.000 0.786 68 Q N -0.663 119.128 119.800 -0.015 0.000 2.297 68 Q HA -0.046 4.294 4.340 0.000 0.000 0.208 68 Q C 2.069 178.085 176.000 0.027 0.000 0.981 68 Q CA 1.011 56.816 55.803 0.004 0.000 0.876 68 Q CB -0.710 28.035 28.738 0.010 0.000 0.921 68 Q HN 0.307 nan 8.270 nan 0.000 0.446 69 L N -1.415 119.861 121.223 0.088 0.000 2.616 69 L HA 0.104 4.444 4.340 0.000 0.000 0.229 69 L C 0.916 177.831 176.870 0.075 0.000 1.110 69 L CA -0.316 54.569 54.840 0.074 0.000 0.884 69 L CB 0.067 42.171 42.059 0.075 0.000 1.115 69 L HN 0.159 nan 8.230 nan 0.000 0.481 70 F N 1.242 121.073 119.950 -0.199 0.000 2.043 70 F HA -0.325 4.202 4.527 0.000 0.000 0.297 70 F C 2.561 178.006 175.800 -0.593 0.000 1.118 70 F CA 2.000 59.802 58.000 -0.329 0.000 1.202 70 F CB -0.513 38.304 39.000 -0.306 0.000 0.965 70 F HN 0.153 nan 8.300 nan 0.000 0.482 71 E N -0.546 119.265 120.200 -0.648 0.000 2.049 71 E HA -0.225 4.125 4.350 0.000 0.000 0.198 71 E C 2.115 178.553 176.600 -0.270 0.000 1.007 71 E CA 2.193 58.168 56.400 -0.708 0.000 0.809 71 E CB -0.199 29.238 29.700 -0.439 0.000 0.749 71 E HN 0.313 nan 8.360 nan 0.000 0.450 72 T N 0.024 114.488 114.554 -0.151 0.000 2.746 72 T HA -0.124 4.226 4.350 0.000 0.000 0.267 72 T C 1.846 176.514 174.700 -0.054 0.000 1.039 72 T CA 1.383 63.442 62.100 -0.070 0.000 1.142 72 T CB -0.067 68.780 68.868 -0.035 0.000 0.866 72 T HN 0.025 nan 8.240 nan 0.000 0.444 73 V N 0.773 120.648 119.914 -0.065 0.000 2.535 73 V HA 0.092 4.212 4.120 0.000 0.000 0.246 73 V C 2.261 178.345 176.094 -0.018 0.000 1.045 73 V CA 1.117 63.403 62.300 -0.024 0.000 1.058 73 V CB -0.400 31.404 31.823 -0.032 0.000 0.689 73 V HN 0.405 nan 8.190 nan 0.000 0.461 74 L N -0.890 120.292 121.223 -0.068 0.000 2.249 74 L HA 0.032 4.372 4.340 0.000 0.000 0.207 74 L C 2.422 179.353 176.870 0.100 0.000 1.090 74 L CA 0.883 55.753 54.840 0.051 0.000 0.802 74 L CB -0.482 41.552 42.059 -0.043 0.000 0.947 74 L HN 0.191 nan 8.230 nan 0.000 0.453 75 K N 0.625 121.042 120.400 0.028 0.000 2.032 75 K HA -0.152 4.168 4.320 0.000 0.000 0.209 75 K C -0.337 176.247 176.600 -0.028 0.000 1.048 75 K CA 1.572 57.889 56.287 0.050 0.000 0.927 75 K CB -1.043 31.490 32.500 0.055 0.000 0.712 75 K HN 0.221 nan 8.250 nan 0.000 0.441 76 P HA -0.100 nan 4.420 nan 0.000 0.226 76 P C -0.129 176.995 177.300 -0.293 0.000 1.146 76 P CA 0.973 63.998 63.100 -0.125 0.000 0.773 76 P CB 0.122 31.782 31.700 -0.066 0.000 0.772 77 L N -1.049 120.005 121.223 -0.282 0.000 2.431 77 L HA 0.303 4.643 4.340 0.000 0.000 0.260 77 L C 0.674 177.172 176.870 -0.619 0.000 1.098 77 L CA -0.782 53.791 54.840 -0.445 0.000 0.800 77 L CB 0.580 42.376 42.059 -0.440 0.000 1.210 77 L HN 0.013 nan 8.230 nan 0.000 0.465 78 H N 1.466 120.368 119.070 -0.280 0.000 2.792 78 H HA 0.322 4.878 4.556 0.000 0.000 0.298 78 H C -1.010 174.178 175.328 -0.233 0.000 1.042 78 H CA -0.418 55.539 56.048 -0.151 0.000 1.300 78 H CB 0.712 30.425 29.762 -0.082 0.000 1.431 78 H HN 0.261 nan 8.280 nan 0.000 0.496 79 F N 1.680 121.678 119.950 0.081 0.000 2.375 79 F HA 0.237 4.764 4.527 0.000 0.000 0.333 79 F C 1.186 177.013 175.800 0.045 0.000 1.104 79 F CA -0.237 57.789 58.000 0.043 0.000 1.149 79 F CB 1.268 40.275 39.000 0.011 0.000 1.190 79 F HN 0.302 nan 8.300 nan 0.000 0.533 80 K N 1.094 121.627 120.400 0.222 0.000 2.609 80 K HA 0.154 4.474 4.320 0.000 0.000 0.195 80 K C -0.899 175.760 176.600 0.100 0.000 1.144 80 K CA -0.323 56.037 56.287 0.121 0.000 1.084 80 K CB 0.703 33.245 32.500 0.069 0.000 0.877 80 K HN 0.559 nan 8.250 nan 0.000 0.540 81 Q N -1.064 118.809 119.800 0.122 0.000 2.687 81 Q HA 0.394 4.734 4.340 0.000 0.000 0.295 81 Q C -3.289 172.740 176.000 0.050 0.000 0.920 81 Q CA -2.324 53.524 55.803 0.074 0.000 0.766 81 Q CB 0.536 29.316 28.738 0.069 0.000 1.467 81 Q HN -0.259 nan 8.270 nan 0.000 0.415 82 P HA 0.255 nan 4.420 nan 0.000 0.267 82 P C -0.617 176.665 177.300 -0.030 0.000 1.200 82 P CA 0.304 63.397 63.100 -0.012 0.000 0.772 82 P CB 0.358 32.049 31.700 -0.014 0.000 0.855 83 I N 2.715 123.242 120.570 -0.072 0.000 2.498 83 I HA 0.377 4.547 4.170 0.000 0.000 0.290 83 I C -0.136 175.935 176.117 -0.077 0.000 1.032 83 I CA -0.721 60.509 61.300 -0.116 0.000 1.073 83 I CB 1.712 39.548 38.000 -0.273 0.000 1.251 83 I HN 0.112 nan 8.210 nan 0.000 0.426 84 I N 4.809 125.351 120.570 -0.047 0.000 2.330 84 I HA 0.275 4.445 4.170 0.000 0.000 0.289 84 I C 0.426 176.552 176.117 0.015 0.000 1.001 84 I CA 0.043 61.341 61.300 -0.003 0.000 1.193 84 I CB 1.670 39.688 38.000 0.031 0.000 1.345 84 I HN 0.556 nan 8.210 nan 0.000 0.461 88 A N 0.648 123.477 122.820 0.015 0.000 2.498 88 A HA 0.552 4.872 4.320 0.000 0.000 0.239 88 A C 1.787 179.352 177.584 -0.031 0.000 1.068 88 A CA 1.147 53.200 52.037 0.026 0.000 0.766 88 A CB -0.391 18.623 19.000 0.023 0.000 1.003 88 A HN 2.941 nan 8.150 nan 0.000 0.497 89 G N 0.818 109.622 108.800 0.007 0.000 2.184 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 89 G C 0.111 174.974 174.900 -0.062 0.000 0.975 89 G CA 0.559 45.647 45.100 -0.020 0.000 0.642 89 G HN 0.902 nan 8.290 nan 0.000 0.536 90 I N 2.410 122.912 120.570 -0.113 0.000 2.355 90 I HA 0.394 4.564 4.170 0.000 0.000 0.288 90 I C 0.973 177.037 176.117 -0.088 0.000 0.999 90 I CA -0.373 60.850 61.300 -0.129 0.000 1.163 90 I CB 1.667 39.488 38.000 -0.298 0.000 1.316 90 I HN 0.298 nan 8.210 nan 0.000 0.454 91 S N 5.773 121.427 115.700 -0.077 0.000 2.593 91 S HA 0.298 4.768 4.470 0.000 0.000 0.269 91 S C 1.139 175.680 174.600 -0.099 0.000 1.334 91 S CA -0.652 57.489 58.200 -0.099 0.000 1.015 91 S CB 1.214 64.361 63.200 -0.088 0.000 0.912 91 S HN 0.588 nan 8.310 nan 0.000 0.541 92 L N 0.991 122.138 121.223 -0.126 0.000 2.043 92 L HA -0.201 4.139 4.340 0.000 0.000 0.212 92 L C 3.088 179.895 176.870 -0.105 0.000 1.075 92 L CA 2.027 56.802 54.840 -0.110 0.000 0.752 92 L CB -0.645 41.336 42.059 -0.131 0.000 0.891 92 L HN 0.908 nan 8.230 nan 0.000 0.432 93 Q N 0.058 119.792 119.800 -0.111 0.000 2.084 93 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 93 Q C 2.426 178.323 176.000 -0.173 0.000 0.978 93 Q CA 1.530 57.263 55.803 -0.118 0.000 0.844 93 Q CB -0.028 28.651 28.738 -0.098 0.000 0.898 93 Q HN 0.337 nan 8.270 nan 0.000 0.426 94 R N -0.104 120.280 120.500 -0.194 0.000 2.090 94 R HA -0.115 4.226 4.340 0.000 0.000 0.228 94 R C 2.373 178.364 176.300 -0.514 0.000 1.110 94 R CA 0.999 56.890 56.100 -0.349 0.000 0.973 94 R CB -0.231 29.934 30.300 -0.225 0.000 0.869 94 R HN 0.339 nan 8.270 nan 0.000 0.440 95 L N 0.834 121.954 121.223 -0.171 0.000 2.012 95 L HA -0.124 4.216 4.340 0.000 0.000 0.210 95 L C 2.235 179.050 176.870 -0.090 0.000 1.073 95 L CA 2.201 57.049 54.840 0.015 0.000 0.748 95 L CB -0.769 41.353 42.059 0.105 0.000 0.891 95 L HN 0.159 nan 8.230 nan 0.000 0.431 96 A N -1.137 121.609 122.820 -0.123 0.000 1.948 96 A HA -0.284 4.036 4.320 0.000 0.000 0.220 96 A C 2.339 179.851 177.584 -0.120 0.000 1.177 96 A CA 2.540 54.517 52.037 -0.100 0.000 0.636 96 A CB -1.482 17.465 19.000 -0.088 0.000 0.815 96 A HN 0.672 nan 8.150 nan 0.000 0.449 97 T N -3.705 110.700 114.554 -0.249 0.000 2.962 97 T HA -0.045 4.305 4.350 0.000 0.000 0.270 97 T C 1.331 175.949 174.700 -0.137 0.000 1.088 97 T CA 1.325 63.278 62.100 -0.245 0.000 1.127 97 T CB -0.471 68.193 68.868 -0.341 0.000 0.883 97 T HN 0.274 nan 8.240 nan 0.000 0.493 98 F N 1.406 121.375 119.950 0.032 0.000 2.446 98 F HA 0.330 4.857 4.527 0.000 0.000 0.292 98 F C 2.364 178.185 175.800 0.036 0.000 1.096 98 F CA -0.242 57.782 58.000 0.040 0.000 1.438 98 F CB -0.185 38.850 39.000 0.058 0.000 1.107 98 F HN 0.252 nan 8.300 nan 0.000 0.546 99 V N -3.311 116.696 119.914 0.155 0.000 3.548 99 V HA 0.785 4.905 4.120 0.000 0.000 0.279 99 V C 0.602 176.758 176.094 0.105 0.000 1.446 99 V CA 0.300 62.670 62.300 0.117 0.000 1.023 99 V CB 0.071 31.822 31.823 -0.120 0.000 0.820 99 V HN 0.388 nan 8.190 nan 0.000 0.438 100 G N 0.454 109.288 108.800 0.057 0.000 2.525 100 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 100 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 100 G C -0.431 174.476 174.900 0.012 0.000 1.285 100 G CA -0.000 45.128 45.100 0.048 0.000 0.849 100 G HN 0.096 nan 8.290 nan 0.000 0.653 101 Q N -0.011 119.794 119.800 0.008 0.000 2.360 101 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 101 Q C 1.202 177.200 176.000 -0.003 0.000 0.915 101 Q CA 1.234 57.033 55.803 -0.008 0.000 0.943 101 Q CB 0.492 29.224 28.738 -0.010 0.000 1.064 101 Q HN 0.819 nan 8.270 nan 0.000 0.511 102 D N -0.717 119.689 120.400 0.010 0.000 2.462 102 D HA 0.097 4.737 4.640 0.000 0.000 0.221 102 D C 0.103 176.409 176.300 0.011 0.000 1.173 102 D CA -0.143 53.864 54.000 0.011 0.000 0.831 102 D CB 0.039 40.850 40.800 0.020 0.000 1.001 102 D HN 0.065 nan 8.370 nan 0.000 0.499 103 L N 0.678 121.903 121.223 0.003 0.000 2.329 103 L HA 0.440 4.780 4.340 0.000 0.000 0.279 103 L C -2.492 174.367 176.870 -0.018 0.000 1.014 103 L CA -2.305 52.535 54.840 -0.001 0.000 0.814 103 L CB 2.150 44.209 42.059 -0.001 0.000 1.257 103 L HN -0.343 nan 8.230 nan 0.000 0.424 104 P HA 0.167 nan 4.420 nan 0.000 0.267 104 P C -1.079 176.197 177.300 -0.039 0.000 1.209 104 P CA 0.275 63.360 63.100 -0.026 0.000 0.763 104 P CB 0.409 32.098 31.700 -0.018 0.000 0.816 105 L N 4.212 125.405 121.223 -0.050 0.000 2.365 105 L HA 0.550 4.890 4.340 0.000 0.000 0.273 105 L C -0.357 176.476 176.870 -0.063 0.000 1.000 105 L CA -0.920 53.882 54.840 -0.062 0.000 0.819 105 L CB 1.548 43.565 42.059 -0.071 0.000 1.284 105 L HN 0.151 nan 8.230 nan 0.000 0.418 106 L N 2.728 123.918 121.223 -0.055 0.000 2.354 106 L HA 0.628 4.968 4.340 0.000 0.000 0.264 106 L C -0.364 176.476 176.870 -0.049 0.000 1.008 106 L CA -0.438 54.371 54.840 -0.052 0.000 0.819 106 L CB 2.075 44.122 42.059 -0.020 0.000 1.339 106 L HN 0.448 nan 8.230 nan 0.000 0.420 107 R N 2.097 122.542 120.500 -0.091 0.000 2.562 107 R HA 0.795 5.135 4.340 0.000 0.000 0.298 107 R C -0.816 175.577 176.300 0.155 0.000 0.961 107 R CA -0.693 55.376 56.100 -0.051 0.000 0.881 107 R CB 2.188 32.270 30.300 -0.363 0.000 1.159 107 R HN 0.691 nan 8.270 nan 0.000 0.450 114 A N 1.329 124.217 122.820 0.113 0.000 2.024 114 A HA -0.187 4.133 4.320 0.000 0.000 0.220 114 A C 2.008 179.637 177.584 0.075 0.000 1.164 114 A CA 1.414 53.529 52.037 0.131 0.000 0.643 114 A CB -0.450 18.531 19.000 -0.030 0.000 0.806 114 A HN 0.348 nan 8.150 nan 0.000 0.451 115 Q N -0.704 119.122 119.800 0.043 0.000 2.197 115 Q HA -0.150 4.190 4.340 0.000 0.000 0.207 115 Q C 1.500 177.530 176.000 0.050 0.000 0.984 115 Q CA 1.628 57.451 55.803 0.033 0.000 0.869 115 Q CB -0.365 28.390 28.738 0.027 0.000 0.906 115 Q HN 0.995 nan 8.270 nan 0.000 0.426 116 I N -3.555 117.056 120.570 0.067 0.000 3.856 116 I HA 0.200 4.370 4.170 0.000 0.000 0.330 116 I C -0.338 175.829 176.117 0.083 0.000 1.546 116 I CA -0.378 60.962 61.300 0.066 0.000 1.132 116 I CB 0.352 38.386 38.000 0.058 0.000 1.157 116 I HN 0.004 nan 8.210 nan 0.000 0.440 117 L N 0.569 121.862 121.223 0.117 0.000 3.717 117 L HA -0.249 4.091 4.340 0.000 0.000 0.411 117 L C 0.135 177.078 176.870 0.122 0.000 1.233 117 L CA 0.628 55.556 54.840 0.147 0.000 0.917 117 L CB -2.236 39.890 42.059 0.110 0.000 1.902 117 L HN 0.645 nan 8.230 nan 0.000 0.894 118 Q N -0.662 119.215 119.800 0.129 0.000 2.088 118 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 118 Q C 0.491 176.569 176.000 0.130 0.000 0.854 118 Q CA -0.057 55.810 55.803 0.106 0.000 1.104 118 Q CB 1.520 30.304 28.738 0.076 0.000 1.251 118 Q HN 0.392 nan 8.270 nan 0.000 0.436 119 S N 0.294 116.109 115.700 0.192 0.000 2.573 119 S HA 0.154 4.624 4.470 0.000 0.000 0.277 119 S C 0.130 174.863 174.600 0.222 0.000 1.346 119 S CA 0.045 58.379 58.200 0.224 0.000 1.034 119 S CB 0.611 64.040 63.200 0.382 0.000 0.879 119 S HN 0.232 nan 8.310 nan 0.000 0.528 120 S N 3.381 119.219 115.700 0.230 0.000 2.488 120 S HA 0.365 4.835 4.470 0.000 0.000 0.310 120 S C -0.700 174.183 174.600 0.472 0.000 1.093 120 S CA -0.693 57.722 58.200 0.358 0.000 1.129 120 S CB 1.024 64.318 63.200 0.156 0.000 0.989 120 S HN 0.739 nan 8.310 nan 0.000 0.479 121 T N 3.029 117.867 114.554 0.473 0.000 2.770 121 T HA 0.598 4.948 4.350 0.000 0.000 0.283 121 T C 0.305 175.033 174.700 0.047 0.000 0.988 121 T CA -0.493 61.780 62.100 0.289 0.000 0.957 121 T CB 1.361 70.359 68.868 0.216 0.000 0.930 121 T HN 0.609 nan 8.240 nan 0.000 0.443 122 A N 3.187 125.679 122.820 -0.548 0.000 2.371 122 A HA 0.746 5.066 4.320 0.000 0.000 0.257 122 A C -0.497 176.962 177.584 -0.207 0.000 1.089 122 A CA -0.480 51.011 52.037 -0.911 0.000 0.794 122 A CB 0.259 17.988 19.000 -2.118 0.000 1.029 122 A HN 0.720 nan 8.150 nan 0.000 0.488 123 L N 1.195 122.422 121.223 0.007 0.000 2.464 123 L HA 0.811 5.151 4.340 0.000 0.000 0.266 123 L C -0.386 176.608 176.870 0.206 0.000 0.965 123 L CA 0.319 55.261 54.840 0.169 0.000 0.833 123 L CB 2.266 44.359 42.059 0.057 0.000 1.296 123 L HN 0.829 nan 8.230 nan 0.000 0.405 124 T N 2.439 117.076 114.554 0.138 0.000 2.853 124 T HA 0.849 5.199 4.350 0.000 0.000 0.311 124 T C -0.938 173.715 174.700 -0.078 0.000 1.307 124 T CA -0.029 62.069 62.100 -0.002 0.000 1.019 124 T CB 1.500 70.320 68.868 -0.081 0.000 1.264 124 T HN 1.032 nan 8.240 nan 0.000 0.497 125 G N 2.220 110.978 108.800 -0.070 0.000 2.574 125 G HA2 0.568 4.528 3.960 0.000 0.000 0.299 125 G HA3 0.568 4.528 3.960 0.000 0.000 0.299 125 G C -0.396 174.459 174.900 -0.075 0.000 1.298 125 G CA -0.873 44.185 45.100 -0.069 0.000 0.952 125 G HN 0.877 nan 8.290 nan 0.000 0.477 126 N N -0.319 118.338 118.700 -0.073 0.000 2.285 126 N HA 0.339 5.079 4.740 0.000 0.000 0.262 126 N C 1.540 177.024 175.510 -0.045 0.000 1.299 126 N CA 0.228 53.239 53.050 -0.064 0.000 0.930 126 N CB 0.444 38.892 38.487 -0.065 0.000 1.157 126 N HN 0.534 nan 8.380 nan 0.000 0.532 127 A N -0.668 122.128 122.820 -0.039 0.000 2.070 127 A HA -0.000 4.320 4.320 0.000 0.000 0.220 127 A C 2.119 179.689 177.584 -0.023 0.000 1.159 127 A CA 0.802 52.822 52.037 -0.029 0.000 0.656 127 A CB -0.836 18.148 19.000 -0.026 0.000 0.800 127 A HN 0.612 nan 8.150 nan 0.000 0.453 128 L N -0.282 120.926 121.223 -0.025 0.000 2.558 128 L HA 0.060 4.400 4.340 0.000 0.000 0.225 128 L C 0.034 176.893 176.870 -0.018 0.000 1.128 128 L CA -0.224 54.604 54.840 -0.019 0.000 0.868 128 L CB 0.136 42.184 42.059 -0.019 0.000 1.006 128 L HN 0.069 nan 8.230 nan 0.000 0.454 129 V N 0.948 120.849 119.914 -0.022 0.000 2.470 129 V HA 0.053 4.173 4.120 0.000 0.000 0.276 129 V C 0.796 176.881 176.094 -0.015 0.000 1.040 129 V CA -0.324 61.965 62.300 -0.020 0.000 1.008 129 V CB 0.998 32.806 31.823 -0.025 0.000 0.990 129 V HN 0.358 nan 8.190 nan 0.000 0.477 130 S N 5.053 120.746 115.700 -0.011 0.000 2.624 130 S HA 0.203 4.673 4.470 0.000 0.000 0.263 130 S C 0.956 175.551 174.600 -0.008 0.000 1.287 130 S CA -0.573 57.622 58.200 -0.008 0.000 0.990 130 S CB 1.018 64.215 63.200 -0.006 0.000 0.950 130 S HN 0.638 nan 8.310 nan 0.000 0.561 131 Q N 0.890 120.686 119.800 -0.007 0.000 2.045 131 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 131 Q C 2.041 178.038 176.000 -0.006 0.000 0.991 131 Q CA 2.232 58.031 55.803 -0.006 0.000 0.851 131 Q CB -0.635 28.100 28.738 -0.005 0.000 0.911 131 Q HN 0.959 nan 8.270 nan 0.000 0.418 132 E N 0.221 120.419 120.200 -0.004 0.000 2.077 132 E HA -0.175 4.175 4.350 0.000 0.000 0.193 132 E C 2.081 178.679 176.600 -0.002 0.000 0.989 132 E CA 0.583 56.982 56.400 -0.001 0.000 0.800 132 E CB -0.025 29.675 29.700 0.001 0.000 0.746 132 E HN 0.140 nan 8.360 nan 0.000 0.452 133 L N 1.276 122.496 121.223 -0.005 0.000 2.046 133 L HA -0.224 4.116 4.340 0.000 0.000 0.208 133 L C 2.399 179.263 176.870 -0.010 0.000 1.077 133 L CA 2.050 56.885 54.840 -0.008 0.000 0.747 133 L CB -0.548 41.504 42.059 -0.011 0.000 0.896 133 L HN 0.152 nan 8.230 nan 0.000 0.432 134 Q N -0.940 118.854 119.800 -0.010 0.000 2.167 134 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 134 Q C 2.108 178.102 176.000 -0.010 0.000 0.970 134 Q CA 1.586 57.383 55.803 -0.010 0.000 0.855 134 Q CB -0.183 28.549 28.738 -0.009 0.000 0.911 134 Q HN 0.635 nan 8.270 nan 0.000 0.438 135 A N 0.780 123.595 122.820 -0.009 0.000 1.898 135 A HA -0.172 4.148 4.320 0.000 0.000 0.216 135 A C 2.022 179.604 177.584 -0.004 0.000 1.181 135 A CA 1.354 53.386 52.037 -0.009 0.000 0.620 135 A CB -0.407 18.589 19.000 -0.006 0.000 0.819 135 A HN 0.351 nan 8.150 nan 0.000 0.442 136 R N -0.590 119.910 120.500 0.001 0.000 2.075 136 R HA -0.077 4.263 4.340 0.000 0.000 0.232 136 R C 2.026 178.325 176.300 -0.002 0.000 1.126 136 R CA 1.500 57.606 56.100 0.010 0.000 0.963 136 R CB -0.625 29.675 30.300 0.001 0.000 0.858 136 R HN 0.412 nan 8.270 nan 0.000 0.435 137 V N 1.020 120.927 119.914 -0.012 0.000 2.427 137 V HA -0.235 3.885 4.120 0.000 0.000 0.248 137 V C 2.454 178.537 176.094 -0.019 0.000 1.051 137 V CA 1.711 64.006 62.300 -0.009 0.000 1.048 137 V CB -0.600 31.222 31.823 -0.001 0.000 0.666 137 V HN 0.292 nan 8.190 nan 0.000 0.456 138 R N 0.291 120.775 120.500 -0.026 0.000 2.103 138 R HA -0.211 4.129 4.340 0.000 0.000 0.242 138 R C 2.086 178.345 176.300 -0.068 0.000 1.142 138 R CA 2.149 58.219 56.100 -0.051 0.000 0.960 138 R CB -0.398 29.875 30.300 -0.045 0.000 0.858 138 R HN 0.525 nan 8.270 nan 0.000 0.439 139 D N 0.261 120.641 120.400 -0.033 0.000 2.149 139 D HA -0.170 4.470 4.640 0.000 0.000 0.198 139 D C 1.850 178.134 176.300 -0.026 0.000 0.990 139 D CA 0.904 54.892 54.000 -0.020 0.000 0.839 139 D CB -0.082 40.737 40.800 0.033 0.000 0.948 139 D HN 0.158 nan 8.370 nan 0.000 0.460 140 L N 0.909 122.127 121.223 -0.008 0.000 2.017 140 L HA -0.151 4.189 4.340 0.000 0.000 0.208 140 L C 2.736 179.493 176.870 -0.190 0.000 1.073 140 L CA 1.824 56.670 54.840 0.010 0.000 0.745 140 L CB -1.412 40.682 42.059 0.059 0.000 0.894 140 L HN 0.169 nan 8.230 nan 0.000 0.432 141 T N -4.972 109.389 114.554 -0.321 0.000 2.942 141 T HA -0.105 4.245 4.350 0.000 0.000 0.265 141 T C 1.602 175.831 174.700 -0.785 0.000 1.062 141 T CA 0.861 62.481 62.100 -0.800 0.000 1.139 141 T CB -0.365 68.297 68.868 -0.343 0.000 0.883 141 T HN 0.130 nan 8.240 nan 0.000 0.468 142 D N 2.057 122.230 120.400 -0.378 0.000 2.263 142 D HA -0.066 4.574 4.640 0.000 0.000 0.208 142 D C 2.357 178.521 176.300 -0.227 0.000 0.971 142 D CA 1.338 55.186 54.000 -0.253 0.000 0.867 142 D CB -0.312 40.400 40.800 -0.145 0.000 0.929 142 D HN 0.665 nan 8.370 nan 0.000 0.492 143 S N -0.208 115.342 115.700 -0.250 0.000 2.489 143 S HA -0.094 4.376 4.470 0.000 0.000 0.228 143 S C 1.157 175.772 174.600 0.025 0.000 0.995 143 S CA 0.102 58.258 58.200 -0.073 0.000 0.934 143 S CB -0.514 62.709 63.200 0.038 0.000 0.771 143 S HN 0.342 nan 8.310 nan 0.000 0.522 144 F N -1.007 118.967 119.950 0.041 0.000 2.791 144 F HA 0.821 5.348 4.527 -0.000 0.000 0.316 144 F C 0.614 176.443 175.800 0.049 0.000 1.134 144 F CA -0.684 57.342 58.000 0.043 0.000 1.222 144 F CB 0.360 39.388 39.000 0.047 0.000 1.034 144 F HN 0.325 nan 8.300 nan 0.000 0.516 145 G N -0.001 108.775 108.800 -0.039 0.000 2.441 145 G HA2 0.328 4.288 3.960 0.000 0.000 0.222 145 G HA3 0.328 4.288 3.960 0.000 0.000 0.222 145 G C -1.409 173.458 174.900 -0.055 0.000 1.254 145 G CA -0.377 44.734 45.100 0.018 0.000 0.959 145 G HN 0.173 nan 8.290 nan 0.000 0.474 146 S N -0.600 115.098 115.700 -0.003 0.000 2.687 146 S HA 0.824 5.294 4.470 0.000 0.000 0.283 146 S C -0.445 174.110 174.600 -0.074 0.000 1.170 146 S CA -0.252 57.898 58.200 -0.082 0.000 1.008 146 S CB 1.676 64.812 63.200 -0.106 0.000 1.026 146 S HN 0.792 nan 8.310 nan 0.000 0.541 147 T N 1.969 116.397 114.554 -0.210 0.000 2.848 147 T HA 0.547 4.897 4.350 0.000 0.000 0.285 147 T C -1.180 173.351 174.700 -0.283 0.000 0.995 147 T CA -0.302 61.718 62.100 -0.133 0.000 0.970 147 T CB 0.339 69.131 68.868 -0.127 0.000 0.976 147 T HN 0.367 nan 8.240 nan 0.000 0.441 148 F N 1.969 121.874 119.950 -0.076 0.000 2.426 148 F HA 0.339 4.866 4.527 0.000 0.000 0.348 148 F C 0.575 176.300 175.800 -0.125 0.000 1.124 148 F CA -1.152 56.801 58.000 -0.079 0.000 1.008 148 F CB 1.139 40.117 39.000 -0.036 0.000 1.139 148 F HN 0.446 nan 8.300 nan 0.000 0.452 149 D N 5.672 126.112 120.400 0.067 0.000 2.383 149 D HA 0.254 4.894 4.640 0.000 0.000 0.245 149 D C -0.591 175.754 176.300 0.074 0.000 1.263 149 D CA -0.012 54.017 54.000 0.049 0.000 0.936 149 D CB 0.060 40.875 40.800 0.026 0.000 1.053 149 D HN 0.479 nan 8.370 nan 0.000 0.507 150 I N 0.430 121.041 120.570 0.068 0.000 2.646 150 I HA 0.537 4.707 4.170 0.000 0.000 0.299 150 I C -0.059 176.160 176.117 0.170 0.000 1.036 150 I CA -0.927 60.423 61.300 0.083 0.000 1.074 150 I CB 2.003 39.987 38.000 -0.028 0.000 1.258 150 I HN 0.214 nan 8.210 nan 0.000 0.430 151 S N 3.273 119.054 115.700 0.135 0.000 2.585 151 S HA 0.161 4.631 4.470 0.000 0.000 0.273 151 S C 0.816 175.528 174.600 0.187 0.000 1.339 151 S CA 0.046 58.315 58.200 0.116 0.000 1.028 151 S CB 1.208 64.449 63.200 0.069 0.000 0.906 151 S HN 0.937 nan 8.310 nan 0.000 0.528 152 E N 1.625 121.865 120.200 0.066 0.000 2.204 152 E HA -0.175 4.175 4.350 0.000 0.000 0.194 152 E C 1.871 178.525 176.600 0.090 0.000 0.989 152 E CA 1.249 57.639 56.400 -0.017 0.000 0.824 152 E CB -0.159 29.413 29.700 -0.213 0.000 0.756 152 E HN 0.877 nan 8.360 nan 0.000 0.477 153 K N -0.055 120.388 120.400 0.071 0.000 2.360 153 K HA -0.134 4.186 4.320 0.000 0.000 0.201 153 K C 0.631 177.298 176.600 0.111 0.000 1.046 153 K CA 1.417 57.745 56.287 0.069 0.000 0.945 153 K CB 0.172 32.698 32.500 0.043 0.000 0.750 153 K HN -0.020 nan 8.250 nan 0.000 0.464 154 D N -0.245 120.255 120.400 0.166 0.000 2.369 154 D HA 0.066 4.706 4.640 0.000 0.000 0.211 154 D C 0.844 177.269 176.300 0.209 0.000 1.077 154 D CA -0.005 54.090 54.000 0.160 0.000 0.842 154 D CB 0.028 40.904 40.800 0.127 0.000 0.947 154 D HN 0.107 nan 8.370 nan 0.000 0.509 155 F N 1.564 121.538 119.950 0.039 0.000 2.186 155 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 155 F C 1.941 177.794 175.800 0.089 0.000 1.090 155 F CA 1.005 59.037 58.000 0.053 0.000 1.307 155 F CB 0.142 39.146 39.000 0.007 0.000 1.019 155 F HN -0.133 nan 8.300 nan 0.000 0.489 156 D N -0.917 119.609 120.400 0.211 0.000 2.117 156 D HA -0.123 4.517 4.640 0.000 0.000 0.198 156 D C 2.280 178.629 176.300 0.081 0.000 0.982 156 D CA 1.713 55.789 54.000 0.126 0.000 0.828 156 D CB -0.687 40.166 40.800 0.089 0.000 0.967 156 D HN 0.179 nan 8.370 nan 0.000 0.464 157 T N 0.364 114.963 114.554 0.074 0.000 2.746 157 T HA -0.138 4.212 4.350 0.000 0.000 0.267 157 T C 1.759 176.457 174.700 -0.003 0.000 1.039 157 T CA 0.589 62.706 62.100 0.030 0.000 1.142 157 T CB -0.475 68.410 68.868 0.029 0.000 0.866 157 T HN 0.133 nan 8.240 nan 0.000 0.444 158 F N 1.967 121.833 119.950 -0.140 0.000 2.134 158 F HA -0.174 4.353 4.527 0.000 0.000 0.299 158 F C 2.479 178.152 175.800 -0.212 0.000 1.097 158 F CA 1.303 59.158 58.000 -0.241 0.000 1.264 158 F CB -0.632 38.127 39.000 -0.402 0.000 1.001 158 F HN 0.068 nan 8.300 nan 0.000 0.479 159 T N 0.439 115.039 114.554 0.077 0.000 2.665 159 T HA -0.291 4.059 4.350 0.000 0.000 0.268 159 T C 2.133 176.793 174.700 -0.066 0.000 1.035 159 T CA 1.603 63.722 62.100 0.031 0.000 1.151 159 T CB -0.840 68.069 68.868 0.069 0.000 0.862 159 T HN 0.401 nan 8.240 nan 0.000 0.438 160 A N 0.920 123.706 122.820 -0.057 0.000 1.872 160 A HA 0.117 4.437 4.320 0.000 0.000 0.214 160 A C 2.317 179.824 177.584 -0.128 0.000 1.187 160 A CA 0.996 53.008 52.037 -0.041 0.000 0.614 160 A CB -0.732 18.277 19.000 0.016 0.000 0.826 160 A HN 0.470 nan 8.150 nan 0.000 0.442 161 L N -1.634 119.449 121.223 -0.234 0.000 2.201 161 L HA -0.094 4.246 4.340 0.000 0.000 0.212 161 L C 2.576 179.187 176.870 -0.431 0.000 1.105 161 L CA 1.132 55.781 54.840 -0.317 0.000 0.775 161 L CB -0.223 41.596 42.059 -0.401 0.000 0.913 161 L HN 0.506 nan 8.230 nan 0.000 0.440 162 A N -1.419 121.073 122.820 -0.546 0.000 2.048 162 A HA 0.304 4.624 4.320 0.000 0.000 0.197 162 A C 2.070 179.474 177.584 -0.299 0.000 1.486 162 A CA 0.601 52.312 52.037 -0.544 0.000 1.029 162 A CB -0.356 18.026 19.000 -1.029 0.000 1.101 162 A HN 0.278 nan 8.150 nan 0.000 0.470 163 G N -0.352 108.315 108.800 -0.221 0.000 2.408 163 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 163 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 163 G C 1.616 176.411 174.900 -0.175 0.000 1.177 163 G CA 1.413 46.446 45.100 -0.113 0.000 0.802 163 G HN 0.405 nan 8.290 nan 0.000 0.533 164 S N 1.011 116.567 115.700 -0.240 0.000 2.425 164 S HA -0.063 4.407 4.470 0.000 0.000 0.225 164 S C 2.697 176.816 174.600 -0.802 0.000 1.024 164 S CA 1.244 59.192 58.200 -0.419 0.000 0.951 164 S CB -0.102 62.914 63.200 -0.306 0.000 0.796 164 S HN 0.583 nan 8.310 nan 0.000 0.498 165 S N 2.475 117.818 115.700 -0.596 0.000 2.400 165 S HA -0.022 4.448 4.470 0.000 0.000 0.232 165 S C -0.914 173.402 174.600 -0.473 0.000 1.025 165 S CA 0.942 58.815 58.200 -0.545 0.000 0.993 165 S CB -1.789 61.253 63.200 -0.265 0.000 0.808 165 S HN 0.312 nan 8.310 nan 0.000 0.478 166 P HA -0.028 nan 4.420 nan 0.000 0.216 166 P C 1.746 178.766 177.300 -0.467 0.000 1.150 166 P CA 1.824 64.638 63.100 -0.475 0.000 0.843 166 P CB -0.350 31.175 31.700 -0.291 0.000 0.787 167 A N -1.385 121.258 122.820 -0.295 0.000 1.933 167 A HA -0.224 4.096 4.320 0.000 0.000 0.218 167 A C 1.893 179.511 177.584 0.057 0.000 1.175 167 A CA 1.510 53.513 52.037 -0.058 0.000 0.628 167 A CB -1.790 17.149 19.000 -0.101 0.000 0.814 167 A HN 0.133 nan 8.150 nan 0.000 0.444 168 Y N -0.445 119.827 120.300 -0.047 0.000 2.263 168 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 168 Y C 2.114 177.993 175.900 -0.035 0.000 1.130 168 Y CA 0.086 58.166 58.100 -0.034 0.000 1.179 168 Y CB -1.068 37.350 38.460 -0.069 0.000 0.998 168 Y HN 0.215 nan 8.280 nan 0.000 0.532 169 I N -1.116 119.433 120.570 -0.035 0.000 2.226 169 I HA -0.340 3.830 4.170 0.000 0.000 0.245 169 I C 1.931 178.056 176.117 0.013 0.000 1.100 169 I CA 1.483 62.721 61.300 -0.103 0.000 1.374 169 I CB -0.495 37.303 38.000 -0.336 0.000 1.057 169 I HN 0.077 nan 8.210 nan 0.000 0.413 170 Y N -0.357 119.999 120.300 0.092 0.000 2.293 170 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 170 Y C 2.212 178.170 175.900 0.098 0.000 1.137 170 Y CA 0.707 58.854 58.100 0.079 0.000 1.202 170 Y CB -0.791 37.692 38.460 0.039 0.000 0.990 170 Y HN 0.103 nan 8.280 nan 0.000 0.537 171 L N -1.101 120.284 121.223 0.269 0.000 2.093 171 L HA -0.175 4.165 4.340 0.000 0.000 0.208 171 L C 2.214 179.197 176.870 0.187 0.000 1.085 171 L CA 1.392 56.352 54.840 0.199 0.000 0.755 171 L CB -0.803 41.369 42.059 0.190 0.000 0.904 171 L HN 0.171 nan 8.230 nan 0.000 0.435 172 F N -0.036 119.953 119.950 0.065 0.000 2.084 172 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 172 F C 2.228 178.050 175.800 0.037 0.000 1.111 172 F CA 1.853 59.873 58.000 0.033 0.000 1.224 172 F CB -0.298 38.709 39.000 0.012 0.000 0.991 172 F HN 0.015 nan 8.300 nan 0.000 0.471 173 I N 0.288 120.940 120.570 0.137 0.000 2.151 173 I HA -0.323 3.847 4.170 0.000 0.000 0.243 173 I C 2.410 178.514 176.117 -0.021 0.000 1.080 173 I CA 1.921 63.246 61.300 0.041 0.000 1.339 173 I CB -0.544 37.559 38.000 0.171 0.000 1.039 173 I HN 0.194 nan 8.210 nan 0.000 0.409 174 E N 1.302 121.523 120.200 0.034 0.000 2.118 174 E HA -0.223 4.127 4.350 0.000 0.000 0.195 174 E C 2.054 178.628 176.600 -0.043 0.000 0.992 174 E CA 1.731 58.136 56.400 0.008 0.000 0.804 174 E CB -0.168 29.557 29.700 0.042 0.000 0.741 174 E HN 0.449 nan 8.360 nan 0.000 0.458 175 A N 0.232 123.004 122.820 -0.080 0.000 1.930 175 A HA -0.082 4.238 4.320 0.000 0.000 0.217 175 A C 2.296 179.781 177.584 -0.166 0.000 1.175 175 A CA 1.248 53.216 52.037 -0.115 0.000 0.627 175 A CB -0.609 18.312 19.000 -0.132 0.000 0.815 175 A HN 0.340 nan 8.150 nan 0.000 0.443 176 L N -0.870 120.201 121.223 -0.253 0.000 2.056 176 L HA -0.170 4.170 4.340 0.000 0.000 0.207 176 L C 3.119 179.915 176.870 -0.123 0.000 1.078 176 L CA 1.042 55.744 54.840 -0.230 0.000 0.749 176 L CB -0.525 41.358 42.059 -0.293 0.000 0.901 176 L HN 0.437 nan 8.230 nan 0.000 0.433 177 A N 0.037 122.802 122.820 -0.091 0.000 1.902 177 A HA -0.228 4.092 4.320 0.000 0.000 0.217 177 A C 2.310 179.866 177.584 -0.045 0.000 1.181 177 A CA 1.709 53.714 52.037 -0.053 0.000 0.623 177 A CB -0.351 18.629 19.000 -0.034 0.000 0.818 177 A HN 0.288 nan 8.150 nan 0.000 0.443 178 K N -0.393 119.978 120.400 -0.047 0.000 2.148 178 K HA -0.019 4.301 4.320 0.000 0.000 0.204 178 K C 2.259 178.836 176.600 -0.039 0.000 1.050 178 K CA 0.946 57.211 56.287 -0.037 0.000 0.942 178 K CB -0.287 32.194 32.500 -0.032 0.000 0.724 178 K HN 0.454 nan 8.250 nan 0.000 0.446 179 A N 1.147 123.935 122.820 -0.053 0.000 1.902 179 A HA -0.121 4.199 4.320 0.000 0.000 0.217 179 A C 2.371 179.931 177.584 -0.039 0.000 1.181 179 A CA 2.002 54.010 52.037 -0.049 0.000 0.623 179 A CB -1.301 17.659 19.000 -0.067 0.000 0.818 179 A HN 0.431 nan 8.150 nan 0.000 0.443 180 G N -0.265 108.510 108.800 -0.042 0.000 2.491 180 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 180 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 180 G C 1.547 176.433 174.900 -0.024 0.000 1.180 180 G CA 1.579 46.660 45.100 -0.031 0.000 0.774 180 G HN 0.360 nan 8.290 nan 0.000 0.562 181 V N 1.133 121.033 119.914 -0.023 0.000 2.282 181 V HA -0.244 3.876 4.120 0.000 0.000 0.249 181 V C 2.675 178.759 176.094 -0.017 0.000 1.057 181 V CA 2.456 64.745 62.300 -0.018 0.000 1.032 181 V CB -0.572 31.240 31.823 -0.018 0.000 0.645 181 V HN 0.485 nan 8.190 nan 0.000 0.447 182 K N 0.197 120.585 120.400 -0.019 0.000 2.113 182 K HA -0.206 4.114 4.320 0.000 0.000 0.208 182 K C 1.457 178.048 176.600 -0.014 0.000 1.047 182 K CA 1.810 58.087 56.287 -0.016 0.000 0.928 182 K CB -0.150 32.339 32.500 -0.018 0.000 0.716 182 K HN 0.485 nan 8.250 nan 0.000 0.446 183 N N -0.761 117.929 118.700 -0.016 0.000 2.251 183 N HA 0.059 4.799 4.740 0.000 0.000 0.217 183 N C 0.292 175.795 175.510 -0.012 0.000 1.124 183 N CA 0.833 53.875 53.050 -0.013 0.000 0.843 183 N CB 1.433 39.911 38.487 -0.015 0.000 1.024 183 N HN 0.476 nan 8.380 nan 0.000 0.501 184 G N 0.780 109.573 108.800 -0.011 0.000 2.184 184 G HA2 -0.202 3.758 3.960 0.000 0.000 0.206 184 G HA3 -0.202 3.758 3.960 0.000 0.000 0.206 184 G C -0.004 174.890 174.900 -0.009 0.000 0.995 184 G CA -0.493 44.601 45.100 -0.009 0.000 0.651 184 G HN 0.265 nan 8.290 nan 0.000 0.511 185 I N 2.364 122.928 120.570 -0.011 0.000 2.336 185 I HA 0.324 4.494 4.170 0.000 0.000 0.292 185 I C -1.971 174.139 176.117 -0.012 0.000 0.991 185 I CA -2.393 58.900 61.300 -0.011 0.000 1.227 185 I CB 1.673 39.666 38.000 -0.012 0.000 1.366 185 I HN -0.154 nan 8.210 nan 0.000 0.466 186 P HA -0.011 nan 4.420 nan 0.000 0.267 186 P C 0.338 177.630 177.300 -0.012 0.000 1.200 186 P CA -0.189 62.905 63.100 -0.010 0.000 0.772 186 P CB 0.740 32.435 31.700 -0.009 0.000 0.855 187 K N 3.885 124.278 120.400 -0.013 0.000 2.044 187 K HA -0.224 4.096 4.320 0.000 0.000 0.210 187 K C 1.842 178.434 176.600 -0.014 0.000 1.049 187 K CA 2.327 58.605 56.287 -0.014 0.000 0.927 187 K CB -1.186 31.306 32.500 -0.015 0.000 0.713 187 K HN 0.425 nan 8.250 nan 0.000 0.443 188 A N 0.582 123.395 122.820 -0.012 0.000 1.883 188 A HA -0.197 4.123 4.320 0.000 0.000 0.217 188 A C 2.128 179.707 177.584 -0.009 0.000 1.186 188 A CA 2.186 54.217 52.037 -0.011 0.000 0.624 188 A CB -0.688 18.306 19.000 -0.010 0.000 0.822 188 A HN 0.347 nan 8.150 nan 0.000 0.444 189 K N 0.202 120.597 120.400 -0.008 0.000 2.026 189 K HA -0.009 4.311 4.320 0.000 0.000 0.208 189 K C 2.053 178.648 176.600 -0.008 0.000 1.048 189 K CA 1.801 58.084 56.287 -0.007 0.000 0.929 189 K CB -0.795 31.701 32.500 -0.007 0.000 0.713 189 K HN 0.330 nan 8.250 nan 0.000 0.439 190 A N 0.470 123.283 122.820 -0.012 0.000 1.917 190 A HA -0.161 4.159 4.320 0.000 0.000 0.219 190 A C 2.154 179.730 177.584 -0.014 0.000 1.182 190 A CA 1.803 53.831 52.037 -0.015 0.000 0.633 190 A CB -0.753 18.234 19.000 -0.021 0.000 0.819 190 A HN 0.347 nan 8.150 nan 0.000 0.448 191 L N -0.081 121.135 121.223 -0.011 0.000 2.109 191 L HA -0.084 4.256 4.340 0.000 0.000 0.207 191 L C 2.318 179.190 176.870 0.002 0.000 1.086 191 L CA 2.423 57.260 54.840 -0.005 0.000 0.760 191 L CB -0.613 41.441 42.059 -0.007 0.000 0.910 191 L HN 0.643 nan 8.230 nan 0.000 0.437 192 E N -0.298 119.902 120.200 -0.000 0.000 2.051 192 E HA -0.247 4.103 4.350 0.000 0.000 0.192 192 E C 2.249 178.853 176.600 0.006 0.000 0.991 192 E CA 1.828 58.230 56.400 0.004 0.000 0.799 192 E CB -0.218 29.483 29.700 0.001 0.000 0.748 192 E HN 0.579 nan 8.360 nan 0.000 0.449 193 I N 1.061 121.631 120.570 0.001 0.000 2.127 193 I HA -0.255 3.915 4.170 0.000 0.000 0.241 193 I C 2.756 178.875 176.117 0.004 0.000 1.075 193 I CA 1.406 62.707 61.300 0.001 0.000 1.334 193 I CB -0.441 37.557 38.000 -0.003 0.000 1.040 193 I HN 0.207 nan 8.210 nan 0.000 0.405 194 V N -1.182 118.732 119.914 0.000 0.000 2.453 194 V HA -0.192 3.928 4.120 0.000 0.000 0.247 194 V C 2.253 178.361 176.094 0.023 0.000 1.048 194 V CA 2.334 64.636 62.300 0.003 0.000 1.049 194 V CB -0.820 30.990 31.823 -0.022 0.000 0.672 194 V HN 0.395 nan 8.190 nan 0.000 0.457 195 T N 0.267 114.838 114.554 0.030 0.000 2.746 195 T HA -0.221 4.129 4.350 0.000 0.000 0.267 195 T C 1.869 176.591 174.700 0.037 0.000 1.039 195 T CA 2.198 64.326 62.100 0.048 0.000 1.142 195 T CB -0.303 68.595 68.868 0.050 0.000 0.866 195 T HN 0.728 nan 8.240 nan 0.000 0.444 196 Q N 0.276 120.090 119.800 0.024 0.000 2.119 196 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 196 Q C 2.156 178.164 176.000 0.014 0.000 0.972 196 Q CA 1.429 57.242 55.803 0.018 0.000 0.847 196 Q CB -0.151 28.595 28.738 0.013 0.000 0.903 196 Q HN 0.435 nan 8.270 nan 0.000 0.433 197 T N 0.269 114.831 114.554 0.014 0.000 2.737 197 T HA -0.097 4.253 4.350 0.000 0.000 0.265 197 T C 1.898 176.603 174.700 0.008 0.000 1.038 197 T CA 1.322 63.428 62.100 0.010 0.000 1.144 197 T CB -0.259 68.616 68.868 0.012 0.000 0.866 197 T HN 0.098 nan 8.240 nan 0.000 0.434 198 V N 1.589 121.518 119.914 0.026 0.000 2.287 198 V HA -0.147 3.973 4.120 0.000 0.000 0.248 198 V C 2.428 178.521 176.094 -0.002 0.000 1.053 198 V CA 1.436 63.753 62.300 0.027 0.000 1.027 198 V CB -0.692 31.170 31.823 0.065 0.000 0.646 198 V HN 0.305 nan 8.190 nan 0.000 0.447 199 L N 0.557 121.784 121.223 0.008 0.000 2.017 199 L HA -0.108 4.232 4.340 0.000 0.000 0.208 199 L C 2.442 179.302 176.870 -0.016 0.000 1.073 199 L CA 2.458 57.298 54.840 0.000 0.000 0.745 199 L CB -0.929 41.139 42.059 0.014 0.000 0.894 199 L HN 0.239 nan 8.230 nan 0.000 0.432 200 A N -1.810 121.002 122.820 -0.014 0.000 1.898 200 A HA -0.153 4.167 4.320 0.000 0.000 0.216 200 A C 2.368 179.919 177.584 -0.056 0.000 1.181 200 A CA 1.787 53.811 52.037 -0.022 0.000 0.620 200 A CB -0.895 18.100 19.000 -0.009 0.000 0.819 200 A HN 0.504 nan 8.150 nan 0.000 0.442 201 S N 0.069 115.724 115.700 -0.074 0.000 2.353 201 S HA -0.127 4.343 4.470 0.000 0.000 0.222 201 S C 2.333 176.814 174.600 -0.198 0.000 1.035 201 S CA 1.428 59.538 58.200 -0.150 0.000 1.025 201 S CB -0.561 62.566 63.200 -0.122 0.000 0.902 201 S HN 0.817 nan 8.310 nan 0.000 0.440 202 A N 0.722 123.463 122.820 -0.132 0.000 1.933 202 A HA -0.091 4.229 4.320 0.000 0.000 0.218 202 A C 2.280 179.804 177.584 -0.100 0.000 1.175 202 A CA 1.949 53.911 52.037 -0.125 0.000 0.628 202 A CB -0.921 18.028 19.000 -0.086 0.000 0.814 202 A HN 0.473 nan 8.150 nan 0.000 0.444 203 S N -0.369 115.288 115.700 -0.071 0.000 2.368 203 S HA -0.190 4.280 4.470 0.000 0.000 0.224 203 S C 1.975 176.552 174.600 -0.039 0.000 1.029 203 S CA 1.524 59.701 58.200 -0.039 0.000 0.988 203 S CB -0.610 62.580 63.200 -0.018 0.000 0.838 203 S HN 0.764 nan 8.310 nan 0.000 0.462 204 N N -0.041 118.616 118.700 -0.073 0.000 2.120 204 N HA -0.130 4.610 4.740 0.000 0.000 0.188 204 N C 1.895 177.371 175.510 -0.057 0.000 1.024 204 N CA 1.320 54.345 53.050 -0.041 0.000 0.852 204 N CB -0.224 38.219 38.487 -0.072 0.000 1.003 204 N HN 0.334 nan 8.380 nan 0.000 0.424 205 L N 2.126 123.181 121.223 -0.281 0.000 2.012 205 L HA -0.172 4.168 4.340 0.000 0.000 0.210 205 L C 2.283 179.155 176.870 0.003 0.000 1.073 205 L CA 1.797 56.508 54.840 -0.214 0.000 0.748 205 L CB -0.693 41.183 42.059 -0.305 0.000 0.891 205 L HN 0.085 nan 8.230 nan 0.000 0.431 206 K N -1.249 119.139 120.400 -0.020 0.000 2.063 206 K HA -0.180 4.140 4.320 0.000 0.000 0.208 206 K C 1.722 178.348 176.600 0.043 0.000 1.048 206 K CA 1.992 58.288 56.287 0.014 0.000 0.928 206 K CB -0.221 32.280 32.500 0.003 0.000 0.713 206 K HN 0.631 nan 8.250 nan 0.000 0.442 207 T N -2.140 112.446 114.554 0.052 0.000 3.081 207 T HA 0.100 4.450 4.350 0.000 0.000 0.255 207 T C 1.041 175.794 174.700 0.089 0.000 1.113 207 T CA -0.213 61.923 62.100 0.061 0.000 1.082 207 T CB 0.333 69.231 68.868 0.049 0.000 0.939 207 T HN -0.000 nan 8.240 nan 0.000 0.506 208 S N 1.275 117.064 115.700 0.148 0.000 2.652 208 S HA 0.419 4.889 4.470 0.000 0.000 0.270 208 S C 1.370 176.044 174.600 0.123 0.000 1.243 208 S CA -0.248 58.053 58.200 0.168 0.000 0.999 208 S CB 1.053 64.463 63.200 0.349 0.000 0.973 208 S HN 0.526 nan 8.310 nan 0.000 0.544 209 S N 1.435 117.177 115.700 0.070 0.000 2.535 209 S HA 0.200 4.670 4.470 0.000 0.000 0.214 209 S C 0.390 175.017 174.600 0.046 0.000 0.980 209 S CA -0.294 57.936 58.200 0.051 0.000 0.907 209 S CB -0.118 63.095 63.200 0.022 0.000 0.790 209 S HN 0.726 nan 8.310 nan 0.000 0.510 210 Q N 2.736 122.552 119.800 0.027 0.000 2.373 210 Q HA 0.311 4.651 4.340 0.000 0.000 0.255 210 Q C 0.286 176.370 176.000 0.140 0.000 0.980 210 Q CA -0.138 55.649 55.803 -0.027 0.000 0.882 210 Q CB 0.895 29.419 28.738 -0.357 0.000 1.249 210 Q HN 0.587 nan 8.270 nan 0.000 0.438 211 S N 1.452 117.220 115.700 0.113 0.000 2.614 211 S HA 0.165 4.635 4.470 0.000 0.000 0.265 211 S C -1.930 172.826 174.600 0.260 0.000 1.303 211 S CA -1.223 57.073 58.200 0.159 0.000 1.000 211 S CB 0.738 64.010 63.200 0.120 0.000 0.935 211 S HN 0.338 nan 8.310 nan 0.000 0.551 212 P HA -0.153 nan 4.420 nan 0.000 0.216 212 P C 1.337 178.673 177.300 0.059 0.000 1.153 212 P CA 1.451 64.602 63.100 0.085 0.000 0.858 212 P CB -0.136 31.512 31.700 -0.086 0.000 0.789 213 H N -0.691 118.437 119.070 0.097 0.000 2.387 213 H HA -0.090 4.466 4.556 0.000 0.000 0.299 213 H C 1.530 176.896 175.328 0.065 0.000 1.090 213 H CA 1.380 57.469 56.048 0.069 0.000 1.332 213 H CB -0.651 29.133 29.762 0.036 0.000 1.386 213 H HN 0.152 nan 8.280 nan 0.000 0.516 214 D N 0.359 120.855 120.400 0.160 0.000 2.104 214 D HA -0.151 4.489 4.640 0.000 0.000 0.194 214 D C 2.170 178.467 176.300 -0.004 0.000 0.994 214 D CA 0.879 54.897 54.000 0.031 0.000 0.830 214 D CB -0.670 40.092 40.800 -0.063 0.000 0.959 214 D HN 0.231 nan 8.370 nan 0.000 0.452 215 F N 0.944 120.906 119.950 0.019 0.000 2.095 215 F HA -0.112 4.415 4.527 0.000 0.000 0.298 215 F C 2.506 178.312 175.800 0.011 0.000 1.104 215 F CA 0.685 58.690 58.000 0.007 0.000 1.232 215 F CB -0.461 38.534 39.000 -0.009 0.000 0.987 215 F HN -0.066 nan 8.300 nan 0.000 0.475 216 I N -0.133 120.558 120.570 0.201 0.000 2.151 216 I HA -0.347 3.823 4.170 0.000 0.000 0.243 216 I C 2.036 178.215 176.117 0.105 0.000 1.080 216 I CA 1.503 62.878 61.300 0.125 0.000 1.339 216 I CB -0.529 37.529 38.000 0.097 0.000 1.039 216 I HN 0.097 nan 8.210 nan 0.000 0.409 217 D N 0.896 121.353 120.400 0.095 0.000 2.149 217 D HA -0.155 4.485 4.640 0.000 0.000 0.198 217 D C 2.229 178.550 176.300 0.036 0.000 0.990 217 D CA 1.572 55.606 54.000 0.057 0.000 0.839 217 D CB -0.120 40.702 40.800 0.037 0.000 0.948 217 D HN 0.391 nan 8.370 nan 0.000 0.460 218 A N 0.461 123.297 122.820 0.028 0.000 1.898 218 A HA -0.099 4.221 4.320 0.000 0.000 0.216 218 A C 2.328 179.939 177.584 0.045 0.000 1.181 218 A CA 0.820 52.866 52.037 0.015 0.000 0.620 218 A CB -0.581 18.406 19.000 -0.021 0.000 0.819 218 A HN 0.194 nan 8.150 nan 0.000 0.442 219 I N -0.573 120.042 120.570 0.075 0.000 2.546 219 I HA -0.141 4.029 4.170 0.000 0.000 0.255 219 I C 0.386 176.534 176.117 0.052 0.000 1.163 219 I CA 0.178 61.522 61.300 0.072 0.000 1.457 219 I CB -0.146 37.910 38.000 0.093 0.000 1.092 219 I HN 0.168 nan 8.210 nan 0.000 0.434 220 C N 2.672 122.002 119.300 0.050 0.000 2.365 220 C HA 0.187 4.647 4.460 0.000 0.000 0.412 220 C C 1.046 176.054 174.990 0.030 0.000 1.023 220 C CA -0.772 58.270 59.018 0.040 0.000 1.287 220 C CB -2.076 25.691 27.740 0.045 0.000 1.675 220 C HN 0.287 nan 8.230 nan 0.000 0.520 221 S N 4.447 120.163 115.700 0.026 0.000 2.552 221 S HA 0.123 4.593 4.470 0.000 0.000 0.289 221 S C -2.155 172.456 174.600 0.017 0.000 1.304 221 S CA -0.528 57.683 58.200 0.019 0.000 1.063 221 S CB -0.054 63.156 63.200 0.017 0.000 0.848 221 S HN 0.499 nan 8.310 nan 0.000 0.499 222 P HA 0.158 nan 4.420 nan 0.000 0.264 222 P C 0.964 178.271 177.300 0.011 0.000 1.183 222 P CA 0.817 63.925 63.100 0.012 0.000 0.763 222 P CB 0.009 31.715 31.700 0.009 0.000 0.807 223 G N 2.032 110.839 108.800 0.011 0.000 2.233 223 G HA2 -0.178 3.782 3.960 0.000 0.000 0.270 223 G HA3 -0.178 3.782 3.960 0.000 0.000 0.270 223 G C 0.646 175.553 174.900 0.011 0.000 1.011 223 G CA 0.132 45.238 45.100 0.010 0.000 0.762 223 G HN 0.886 nan 8.290 nan 0.000 0.511 224 G N -1.551 107.257 108.800 0.013 0.000 2.568 224 G HA2 0.629 4.589 3.960 0.000 0.000 0.293 224 G HA3 0.629 4.589 3.960 0.000 0.000 0.293 224 G C 1.237 176.146 174.900 0.014 0.000 1.347 224 G CA 0.882 45.991 45.100 0.014 0.000 1.039 224 G HN 0.988 nan 8.290 nan 0.000 0.523 225 T N -3.465 111.097 114.554 0.015 0.000 2.937 225 T HA -0.061 4.289 4.350 0.000 0.000 0.260 225 T C 2.191 176.902 174.700 0.017 0.000 1.051 225 T CA 1.992 64.101 62.100 0.014 0.000 1.141 225 T CB -0.645 68.230 68.868 0.011 0.000 0.879 225 T HN 0.299 nan 8.240 nan 0.000 0.459 226 T N 2.364 116.931 114.554 0.022 0.000 2.674 226 T HA 0.004 4.354 4.350 0.000 0.000 0.265 226 T C 1.806 176.524 174.700 0.030 0.000 1.039 226 T CA 1.272 63.388 62.100 0.028 0.000 1.150 226 T CB -0.562 68.327 68.868 0.034 0.000 0.864 226 T HN 0.276 nan 8.240 nan 0.000 0.427 227 I N 1.749 122.336 120.570 0.029 0.000 2.335 227 I HA -0.124 4.046 4.170 0.000 0.000 0.251 227 I C 2.422 178.554 176.117 0.026 0.000 1.129 227 I CA 0.835 62.153 61.300 0.030 0.000 1.402 227 I CB -0.746 37.270 38.000 0.027 0.000 1.069 227 I HN 0.200 nan 8.210 nan 0.000 0.424 228 A N -0.021 122.811 122.820 0.021 0.000 1.898 228 A HA -0.009 4.311 4.320 0.000 0.000 0.216 228 A C 2.439 180.034 177.584 0.018 0.000 1.181 228 A CA 1.492 53.539 52.037 0.017 0.000 0.620 228 A CB -1.617 17.391 19.000 0.013 0.000 0.819 228 A HN 0.475 nan 8.150 nan 0.000 0.442 229 G N -0.403 108.409 108.800 0.020 0.000 2.402 229 G HA2 0.086 4.046 3.960 0.000 0.000 0.216 229 G HA3 0.086 4.046 3.960 0.000 0.000 0.216 229 G C 0.871 175.789 174.900 0.030 0.000 1.162 229 G CA 0.821 45.934 45.100 0.021 0.000 0.777 229 G HN 0.435 nan 8.290 nan 0.000 0.539 233 L N 1.629 122.872 121.223 0.033 0.000 2.043 233 L HA -0.173 4.167 4.340 0.000 0.000 0.212 233 L C 2.061 178.951 176.870 0.034 0.000 1.075 233 L CA 1.811 56.676 54.840 0.041 0.000 0.752 233 L CB -0.475 41.618 42.059 0.057 0.000 0.891 233 L HN 0.216 nan 8.230 nan 0.000 0.432 234 E N -0.053 120.167 120.200 0.033 0.000 2.051 234 E HA -0.244 4.106 4.350 0.000 0.000 0.192 234 E C 2.181 178.793 176.600 0.020 0.000 0.991 234 E CA 1.125 57.541 56.400 0.028 0.000 0.799 234 E CB -0.277 29.441 29.700 0.030 0.000 0.748 234 E HN 0.391 nan 8.360 nan 0.000 0.449 235 R N 0.489 121.000 120.500 0.018 0.000 2.083 235 R HA -0.081 4.259 4.340 0.000 0.000 0.237 235 R C 2.373 178.680 176.300 0.011 0.000 1.137 235 R CA 1.148 57.255 56.100 0.013 0.000 0.951 235 R CB -0.182 30.125 30.300 0.011 0.000 0.851 235 R HN 0.135 nan 8.270 nan 0.000 0.434 236 L N -0.828 120.403 121.223 0.013 0.000 2.509 236 L HA 0.206 4.546 4.340 0.000 0.000 0.222 236 L C 0.840 177.716 176.870 0.010 0.000 1.123 236 L CA 0.489 55.335 54.840 0.011 0.000 0.856 236 L CB 0.509 42.576 42.059 0.013 0.000 0.985 236 L HN 0.625 nan 8.230 nan 0.000 0.456 237 G N 0.496 109.303 108.800 0.012 0.000 2.207 237 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 237 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 237 G C 0.545 175.449 174.900 0.007 0.000 1.053 237 G CA 0.263 45.367 45.100 0.007 0.000 0.764 237 G HN 0.212 nan 8.290 nan 0.000 0.495 238 L N 0.290 121.523 121.223 0.018 0.000 1.990 238 L HA -0.028 4.312 4.340 0.000 0.000 0.213 238 L C 2.721 179.587 176.870 -0.007 0.000 1.072 238 L CA 3.550 58.402 54.840 0.020 0.000 0.755 238 L CB -0.867 41.220 42.059 0.047 0.000 0.889 238 L HN 0.333 nan 8.230 nan 0.000 0.432 239 T N -0.065 114.485 114.554 -0.006 0.000 2.684 239 T HA -0.173 4.177 4.350 0.000 0.000 0.267 239 T C 1.878 176.562 174.700 -0.026 0.000 1.036 239 T CA 1.519 63.607 62.100 -0.019 0.000 1.148 239 T CB -0.614 68.255 68.868 0.002 0.000 0.863 239 T HN 0.568 nan 8.240 nan 0.000 0.436 240 A N 1.026 123.835 122.820 -0.018 0.000 1.930 240 A HA -0.089 4.231 4.320 0.000 0.000 0.217 240 A C 2.550 180.112 177.584 -0.036 0.000 1.175 240 A CA 1.929 53.952 52.037 -0.023 0.000 0.627 240 A CB -1.175 17.816 19.000 -0.015 0.000 0.815 240 A HN 0.457 nan 8.150 nan 0.000 0.443 241 T N -0.157 114.376 114.554 -0.035 0.000 2.652 241 T HA -0.144 4.206 4.350 0.000 0.000 0.267 241 T C 1.902 176.551 174.700 -0.084 0.000 1.039 241 T CA 1.789 63.859 62.100 -0.050 0.000 1.153 241 T CB -0.469 68.380 68.868 -0.033 0.000 0.863 241 T HN 0.167 nan 8.240 nan 0.000 0.428 242 V N 1.181 121.044 119.914 -0.086 0.000 2.343 242 V HA -0.169 3.951 4.120 0.000 0.000 0.247 242 V C 2.690 178.716 176.094 -0.114 0.000 1.051 242 V CA 2.016 64.243 62.300 -0.122 0.000 1.036 242 V CB -0.839 30.916 31.823 -0.112 0.000 0.654 242 V HN 0.502 nan 8.190 nan 0.000 0.451 243 S N -0.768 114.884 115.700 -0.079 0.000 2.368 243 S HA -0.216 4.254 4.470 0.000 0.000 0.224 243 S C 2.323 176.885 174.600 -0.063 0.000 1.029 243 S CA 2.004 60.167 58.200 -0.062 0.000 0.988 243 S CB -0.366 62.809 63.200 -0.042 0.000 0.838 243 S HN 0.563 nan 8.310 nan 0.000 0.462 244 S N 0.615 116.275 115.700 -0.066 0.000 2.368 244 S HA -0.018 4.452 4.470 0.000 0.000 0.225 244 S C 2.062 176.609 174.600 -0.088 0.000 1.030 244 S CA 1.397 59.559 58.200 -0.063 0.000 0.999 244 S CB -0.727 62.440 63.200 -0.054 0.000 0.844 244 S HN 0.687 nan 8.310 nan 0.000 0.459 245 A N 1.738 124.472 122.820 -0.143 0.000 1.902 245 A HA 0.000 4.321 4.320 0.000 0.000 0.217 245 A C 2.056 179.540 177.584 -0.167 0.000 1.181 245 A CA 1.354 53.257 52.037 -0.223 0.000 0.623 245 A CB -0.620 18.119 19.000 -0.434 0.000 0.818 245 A HN 0.556 nan 8.150 nan 0.000 0.443 246 I N 0.531 121.031 120.570 -0.116 0.000 2.226 246 I HA -0.197 3.973 4.170 0.000 0.000 0.245 246 I C 1.835 177.942 176.117 -0.016 0.000 1.100 246 I CA 1.602 62.884 61.300 -0.030 0.000 1.374 246 I CB -1.517 36.467 38.000 -0.026 0.000 1.057 246 I HN 0.273 nan 8.210 nan 0.000 0.413 247 D N 0.996 121.378 120.400 -0.031 0.000 2.123 247 D HA -0.171 4.469 4.640 0.000 0.000 0.196 247 D C 2.214 178.507 176.300 -0.011 0.000 0.992 247 D CA 1.085 55.075 54.000 -0.018 0.000 0.833 247 D CB -0.097 40.690 40.800 -0.022 0.000 0.954 247 D HN 0.209 nan 8.370 nan 0.000 0.455 248 K N 0.124 120.511 120.400 -0.022 0.000 2.097 248 K HA -0.039 4.281 4.320 0.000 0.000 0.205 248 K C 2.124 178.731 176.600 0.011 0.000 1.050 248 K CA 0.836 57.116 56.287 -0.012 0.000 0.938 248 K CB -0.533 31.951 32.500 -0.028 0.000 0.718 248 K HN 0.174 nan 8.250 nan 0.000 0.442 249 T N 2.055 116.625 114.554 0.027 0.000 2.684 249 T HA -0.111 4.239 4.350 0.000 0.000 0.267 249 T C 2.077 176.805 174.700 0.047 0.000 1.036 249 T CA 1.250 63.391 62.100 0.069 0.000 1.148 249 T CB -0.185 68.764 68.868 0.135 0.000 0.863 249 T HN 0.141 nan 8.240 nan 0.000 0.436 250 I N 1.190 121.780 120.570 0.034 0.000 2.252 250 I HA -0.153 4.017 4.170 0.000 0.000 0.245 250 I C 2.367 178.499 176.117 0.023 0.000 1.102 250 I CA 1.091 62.408 61.300 0.029 0.000 1.385 250 I CB -0.418 37.595 38.000 0.022 0.000 1.064 250 I HN 0.109 nan 8.210 nan 0.000 0.414 251 D N 1.060 121.470 120.400 0.016 0.000 2.133 251 D HA -0.257 4.383 4.640 0.000 0.000 0.192 251 D C 2.053 178.361 176.300 0.015 0.000 1.001 251 D CA 1.468 55.475 54.000 0.012 0.000 0.844 251 D CB -0.254 40.550 40.800 0.007 0.000 0.944 251 D HN 0.128 nan 8.370 nan 0.000 0.447 252 K N 0.931 121.342 120.400 0.018 0.000 2.057 252 K HA -0.042 4.278 4.320 0.000 0.000 0.207 252 K C 1.849 178.459 176.600 0.017 0.000 1.049 252 K CA 1.511 57.809 56.287 0.018 0.000 0.931 252 K CB -0.521 31.994 32.500 0.025 0.000 0.714 252 K HN 0.047 nan 8.250 nan 0.000 0.440 253 A N 0.864 123.698 122.820 0.023 0.000 1.877 253 A HA -0.192 4.128 4.320 0.000 0.000 0.216 253 A C 1.989 179.583 177.584 0.017 0.000 1.186 253 A CA 1.959 54.010 52.037 0.023 0.000 0.620 253 A CB -0.518 18.506 19.000 0.040 0.000 0.822 253 A HN 0.376 nan 8.150 nan 0.000 0.443 254 K N 0.271 120.682 120.400 0.019 0.000 2.044 254 K HA -0.178 4.142 4.320 0.000 0.000 0.210 254 K C 2.424 179.028 176.600 0.008 0.000 1.049 254 K CA 1.908 58.203 56.287 0.014 0.000 0.927 254 K CB -0.261 32.247 32.500 0.014 0.000 0.713 254 K HN 0.678 nan 8.250 nan 0.000 0.443 255 S N 0.731 116.436 115.700 0.008 0.000 2.428 255 S HA -0.027 4.443 4.470 0.000 0.000 0.230 255 S C 1.153 175.755 174.600 0.003 0.000 1.014 255 S CA 0.135 58.339 58.200 0.006 0.000 0.957 255 S CB -0.433 62.771 63.200 0.008 0.000 0.784 255 S HN 0.084 nan 8.310 nan 0.000 0.499 256 L N 0.000 121.222 121.223 -0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 256 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502