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 2z6x_1_C DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICI DATA SEQUENCE ATNDITLDGD CFIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALL LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HRIEIKSHDK DATA SEQUENCE DYNNVNLHEH AEAHSGL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.108 176.094 0.024 0.000 1.182 3 V CA 0.000 62.335 62.300 0.058 0.000 1.235 3 V CB 0.000 31.856 31.823 0.055 0.000 1.184 4 I N 4.736 125.350 120.570 0.072 0.000 2.301 4 I HA 0.367 4.537 4.170 0.000 0.000 0.292 4 I C 0.358 176.590 176.117 0.191 0.000 1.046 4 I CA -0.326 60.996 61.300 0.037 0.000 1.282 4 I CB 0.987 38.986 38.000 -0.002 0.000 1.409 4 I HN 0.546 nan 8.210 nan 0.000 0.484 5 K N 7.232 127.696 120.400 0.107 0.000 2.107 5 K HA 0.289 4.609 4.320 0.000 0.000 0.251 5 K C -1.682 175.081 176.600 0.271 0.000 1.012 5 K CA -1.366 55.022 56.287 0.169 0.000 0.920 5 K CB 0.390 32.929 32.500 0.066 0.000 1.033 5 K HN 0.183 nan 8.250 nan 0.000 0.478 6 P HA -0.151 nan 4.420 nan 0.000 0.218 6 P C -0.721 176.705 177.300 0.209 0.000 1.148 6 P CA 1.417 64.697 63.100 0.300 0.000 0.822 6 P CB 0.295 32.092 31.700 0.160 0.000 0.784 7 D N -0.698 119.788 120.400 0.143 0.000 2.629 7 D HA 0.337 4.977 4.640 0.000 0.000 0.250 7 D C -0.059 176.305 176.300 0.106 0.000 1.126 7 D CA -0.125 53.951 54.000 0.126 0.000 0.852 7 D CB 1.598 42.453 40.800 0.091 0.000 1.335 7 D HN -0.097 nan 8.370 nan 0.000 0.518 8 M N 1.133 120.828 119.600 0.159 0.000 2.619 8 M HA 0.390 4.870 4.480 0.000 0.000 0.297 8 M C -0.199 176.223 176.300 0.204 0.000 1.229 8 M CA -0.694 54.692 55.300 0.143 0.000 0.860 8 M CB 2.958 35.663 32.600 0.175 0.000 1.741 8 M HN 0.016 nan 8.290 nan 0.000 0.462 9 K N 0.841 121.318 120.400 0.129 0.000 2.245 9 K HA 0.902 5.222 4.320 0.000 0.000 0.234 9 K C -1.081 175.625 176.600 0.177 0.000 1.021 9 K CA -0.690 55.666 56.287 0.115 0.000 0.898 9 K CB 1.952 34.474 32.500 0.037 0.000 1.163 9 K HN 0.510 nan 8.250 nan 0.000 0.459 10 I N 0.762 121.377 120.570 0.074 0.000 2.692 10 I HA 0.304 4.474 4.170 0.000 0.000 0.293 10 I C -1.053 174.998 176.117 -0.110 0.000 1.200 10 I CA -0.651 60.640 61.300 -0.014 0.000 1.036 10 I CB 2.290 40.237 38.000 -0.088 0.000 1.258 10 I HN 0.401 nan 8.210 nan 0.000 0.421 11 K N 6.311 126.611 120.400 -0.167 0.000 2.426 11 K HA 0.910 5.230 4.320 0.000 0.000 0.251 11 K C -1.878 174.631 176.600 -0.153 0.000 0.941 11 K CA -0.603 55.617 56.287 -0.112 0.000 0.808 11 K CB 2.570 35.048 32.500 -0.038 0.000 1.265 11 K HN 0.549 nan 8.250 nan 0.000 0.432 12 L N -0.598 120.595 121.223 -0.051 0.000 2.869 12 L HA 0.642 4.982 4.340 0.000 0.000 0.265 12 L C -1.817 175.122 176.870 0.115 0.000 1.011 12 L CA -0.853 54.022 54.840 0.059 0.000 0.913 12 L CB 1.822 43.963 42.059 0.138 0.000 1.490 12 L HN 0.711 nan 8.230 nan 0.000 0.410 13 R N 1.930 122.533 120.500 0.172 0.000 2.584 13 R HA 0.795 5.135 4.340 0.000 0.000 0.276 13 R C -1.890 174.525 176.300 0.191 0.000 1.046 13 R CA -0.708 55.489 56.100 0.161 0.000 0.906 13 R CB 1.951 32.309 30.300 0.098 0.000 1.215 13 R HN 1.020 nan 8.270 nan 0.000 0.449 14 M N 3.119 122.850 119.600 0.218 0.000 2.456 14 M HA 0.457 4.937 4.480 0.000 0.000 0.324 14 M C -1.446 174.866 176.300 0.020 0.000 1.124 14 M CA -0.390 55.004 55.300 0.156 0.000 0.959 14 M CB 2.188 34.952 32.600 0.273 0.000 1.692 14 M HN 0.654 nan 8.290 nan 0.000 0.444 15 E N 2.635 122.790 120.200 -0.076 0.000 2.246 15 E HA 0.675 5.025 4.350 0.000 0.000 0.266 15 E C -0.834 175.600 176.600 -0.276 0.000 0.880 15 E CA -0.589 55.703 56.400 -0.180 0.000 0.762 15 E CB 2.459 32.102 29.700 -0.094 0.000 1.180 15 E HN 0.973 nan 8.360 nan 0.000 0.416 16 G N 1.017 109.479 108.800 -0.564 0.000 2.634 16 G HA2 0.777 4.737 3.960 0.000 0.000 0.309 16 G HA3 0.777 4.737 3.960 0.000 0.000 0.309 16 G C -1.726 172.938 174.900 -0.393 0.000 1.299 16 G CA -0.100 44.734 45.100 -0.444 0.000 0.798 16 G HN 0.569 nan 8.290 nan 0.000 0.490 17 A N -1.545 121.296 122.820 0.034 0.000 2.604 17 A HA 0.780 5.100 4.320 0.000 0.000 0.295 17 A C -1.767 176.040 177.584 0.371 0.000 1.067 17 A CA -0.480 51.713 52.037 0.260 0.000 0.683 17 A CB 1.871 20.935 19.000 0.108 0.000 1.281 17 A HN 1.593 nan 8.150 nan 0.000 0.407 18 V N 2.279 122.385 119.914 0.321 0.000 2.482 18 V HA 0.395 4.515 4.120 0.000 0.000 0.295 18 V C -0.213 175.982 176.094 0.167 0.000 1.026 18 V CA -0.550 61.837 62.300 0.145 0.000 0.856 18 V CB 1.345 32.983 31.823 -0.309 0.000 1.001 18 V HN 1.012 nan 8.190 nan 0.000 0.424 19 N N 3.905 122.685 118.700 0.134 0.000 2.721 19 N HA -0.211 4.529 4.740 0.000 0.000 0.249 19 N C 1.195 176.646 175.510 -0.098 0.000 1.072 19 N CA 1.905 54.999 53.050 0.073 0.000 0.710 19 N CB -1.069 37.514 38.487 0.159 0.000 0.993 19 N HN 1.564 nan 8.380 nan 0.000 0.547 20 G N -1.794 106.959 108.800 -0.079 0.000 2.179 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 20 G C -0.285 174.492 174.900 -0.205 0.000 0.977 20 G CA 0.548 45.545 45.100 -0.172 0.000 0.641 20 G HN 0.671 nan 8.290 nan 0.000 0.533 21 H N 1.649 120.807 119.070 0.146 0.000 2.556 21 H HA 0.378 4.934 4.556 0.000 0.000 0.310 21 H C -2.109 173.377 175.328 0.263 0.000 1.057 21 H CA -1.404 54.749 56.048 0.175 0.000 1.264 21 H CB 1.586 31.453 29.762 0.175 0.000 1.404 21 H HN 0.278 nan 8.280 nan 0.000 0.462 22 P HA 0.139 nan 4.420 nan 0.000 0.272 22 P C -0.612 176.916 177.300 0.379 0.000 1.223 22 P CA -0.060 63.190 63.100 0.249 0.000 0.784 22 P CB 0.827 32.602 31.700 0.126 0.000 0.923 23 F N -1.410 118.632 119.950 0.152 0.000 2.741 23 F HA 0.797 5.324 4.527 0.000 0.000 0.311 23 F C -2.158 173.719 175.800 0.130 0.000 1.149 23 F CA -1.349 56.738 58.000 0.145 0.000 0.930 23 F CB 0.825 39.940 39.000 0.190 0.000 1.312 23 F HN 0.530 nan 8.300 nan 0.000 0.450 24 A N 1.998 124.972 122.820 0.257 0.000 2.520 24 A HA 0.857 5.178 4.320 0.000 0.000 0.298 24 A C -1.763 175.989 177.584 0.280 0.000 1.051 24 A CA -0.707 51.410 52.037 0.133 0.000 0.690 24 A CB 1.427 20.467 19.000 0.068 0.000 1.281 24 A HN 0.853 nan 8.150 nan 0.000 0.402 25 I N 1.333 122.076 120.570 0.288 0.000 2.619 25 I HA 0.400 4.570 4.170 0.000 0.000 0.292 25 I C -0.444 175.795 176.117 0.204 0.000 1.100 25 I CA -0.340 61.133 61.300 0.288 0.000 1.043 25 I CB 2.455 40.721 38.000 0.444 0.000 1.239 25 I HN 0.754 nan 8.210 nan 0.000 0.420 26 E N 3.080 123.346 120.200 0.110 0.000 2.263 26 E HA 0.801 5.151 4.350 0.000 0.000 0.264 26 E C -0.504 176.090 176.600 -0.011 0.000 0.923 26 E CA -0.931 55.509 56.400 0.066 0.000 0.802 26 E CB 2.944 32.676 29.700 0.053 0.000 1.228 26 E HN 0.768 nan 8.360 nan 0.000 0.417 27 G N -0.106 108.679 108.800 -0.026 0.000 2.704 27 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 27 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 27 G C -1.481 173.379 174.900 -0.066 0.000 1.421 27 G CA -0.397 44.653 45.100 -0.082 0.000 0.870 27 G HN 0.290 nan 8.290 nan 0.000 0.492 28 V N -0.485 119.388 119.914 -0.068 0.000 3.049 28 V HA 1.020 5.140 4.120 0.000 0.000 0.309 28 V C 0.563 176.624 176.094 -0.056 0.000 1.148 28 V CA 0.333 62.599 62.300 -0.056 0.000 0.990 28 V CB 1.685 33.487 31.823 -0.034 0.000 1.039 28 V HN 1.723 nan 8.190 nan 0.000 0.430 29 G N 1.928 110.698 108.800 -0.050 0.000 2.427 29 G HA2 0.743 4.703 3.960 0.000 0.000 0.306 29 G HA3 0.743 4.703 3.960 0.000 0.000 0.306 29 G C -2.107 172.779 174.900 -0.024 0.000 1.280 29 G CA 0.036 45.106 45.100 -0.049 0.000 0.837 29 G HN 1.270 nan 8.290 nan 0.000 0.482 30 L N -3.044 118.157 121.223 -0.036 0.000 2.630 30 L HA 1.087 5.427 4.340 0.000 0.000 0.258 30 L C 0.112 176.983 176.870 0.001 0.000 1.072 30 L CA -0.572 54.285 54.840 0.028 0.000 0.885 30 L CB 1.230 43.308 42.059 0.031 0.000 1.502 30 L HN 1.922 nan 8.230 nan 0.000 0.406 31 G N -0.452 108.454 108.800 0.177 0.000 2.506 31 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 31 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 31 G C -1.937 173.213 174.900 0.417 0.000 1.425 31 G CA -0.935 44.330 45.100 0.275 0.000 0.788 31 G HN 0.563 nan 8.290 nan 0.000 0.490 32 K N 1.530 122.164 120.400 0.390 0.000 2.530 32 K HA 0.308 4.628 4.320 0.000 0.000 0.230 32 K C -2.004 174.719 176.600 0.205 0.000 1.002 32 K CA -1.694 54.749 56.287 0.262 0.000 1.014 32 K CB 2.801 35.416 32.500 0.192 0.000 1.286 32 K HN 0.067 nan 8.250 nan 0.000 0.480 33 P HA -0.195 nan 4.420 nan 0.000 0.216 33 P C 0.538 177.614 177.300 -0.372 0.000 1.157 33 P CA 1.501 64.342 63.100 -0.431 0.000 0.880 33 P CB 0.119 31.381 31.700 -0.731 0.000 0.791 34 F N -0.802 119.190 119.950 0.069 0.000 2.558 34 F HA -0.016 4.511 4.527 0.000 0.000 0.298 34 F C 2.093 177.957 175.800 0.106 0.000 1.119 34 F CA 0.758 58.809 58.000 0.085 0.000 1.451 34 F CB -0.555 38.484 39.000 0.065 0.000 1.091 34 F HN -0.057 nan 8.300 nan 0.000 0.563 35 E N -0.140 120.199 120.200 0.233 0.000 2.400 35 E HA 0.107 4.457 4.350 0.000 0.000 0.195 35 E C 1.817 178.549 176.600 0.220 0.000 1.012 35 E CA 0.755 57.276 56.400 0.202 0.000 0.875 35 E CB -0.012 29.787 29.700 0.165 0.000 0.859 35 E HN 0.354 nan 8.360 nan 0.000 0.498 36 G N 2.369 111.295 108.800 0.211 0.000 2.198 36 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 36 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 36 G C 0.004 175.099 174.900 0.325 0.000 1.025 36 G CA 0.774 46.017 45.100 0.238 0.000 0.769 36 G HN 0.175 nan 8.290 nan 0.000 0.507 37 K N -0.401 120.169 120.400 0.284 0.000 2.395 37 K HA 0.752 5.072 4.320 0.000 0.000 0.247 37 K C 0.070 176.740 176.600 0.117 0.000 0.973 37 K CA -0.708 55.692 56.287 0.188 0.000 0.828 37 K CB 1.906 34.454 32.500 0.080 0.000 1.272 37 K HN 0.563 nan 8.250 nan 0.000 0.439 38 Q N -0.683 119.086 119.800 -0.053 0.000 2.647 38 Q HA 0.490 4.830 4.340 0.000 0.000 0.283 38 Q C -1.755 174.074 176.000 -0.284 0.000 0.943 38 Q CA -0.990 54.663 55.803 -0.250 0.000 0.813 38 Q CB 1.755 30.096 28.738 -0.662 0.000 1.477 38 Q HN 0.651 nan 8.270 nan 0.000 0.393 39 S N 1.280 116.793 115.700 -0.313 0.000 2.588 39 S HA 0.932 5.402 4.470 0.000 0.000 0.275 39 S C -0.545 173.975 174.600 -0.134 0.000 1.130 39 S CA -0.725 57.280 58.200 -0.324 0.000 0.855 39 S CB 1.815 64.607 63.200 -0.680 0.000 1.116 39 S HN 1.000 nan 8.310 nan 0.000 0.472 40 M N -0.182 119.407 119.600 -0.019 0.000 2.643 40 M HA 0.630 5.110 4.480 0.000 0.000 0.276 40 M C -2.544 173.755 176.300 -0.001 0.000 1.200 40 M CA -0.651 54.634 55.300 -0.024 0.000 0.863 40 M CB 2.015 34.590 32.600 -0.043 0.000 1.711 40 M HN 0.432 nan 8.290 nan 0.000 0.492 41 D N 2.788 123.167 120.400 -0.034 0.000 2.408 41 D HA 0.675 5.315 4.640 0.000 0.000 0.243 41 D C -1.284 174.971 176.300 -0.076 0.000 1.075 41 D CA -0.184 53.792 54.000 -0.040 0.000 0.832 41 D CB 2.517 43.300 40.800 -0.028 0.000 1.162 41 D HN 0.533 nan 8.370 nan 0.000 0.515 42 L N 1.735 122.901 121.223 -0.096 0.000 2.330 42 L HA 0.519 4.859 4.340 0.000 0.000 0.271 42 L C 0.138 176.985 176.870 -0.039 0.000 1.013 42 L CA -0.732 54.034 54.840 -0.123 0.000 0.816 42 L CB 1.603 43.515 42.059 -0.245 0.000 1.287 42 L HN -0.000 nan 8.230 nan 0.000 0.435 43 K N 1.410 121.811 120.400 0.000 0.000 2.443 43 K HA 0.477 4.797 4.320 0.000 0.000 0.252 43 K C -1.326 175.332 176.600 0.097 0.000 0.933 43 K CA -0.799 55.511 56.287 0.038 0.000 0.792 43 K CB 2.659 35.171 32.500 0.020 0.000 1.185 43 K HN 0.170 nan 8.250 nan 0.000 0.425 44 V N 4.438 124.427 119.914 0.125 0.000 2.521 44 V HA -0.003 4.117 4.120 0.000 0.000 0.286 44 V C 0.910 177.078 176.094 0.124 0.000 1.034 44 V CA 0.237 62.636 62.300 0.164 0.000 1.045 44 V CB 0.646 32.559 31.823 0.150 0.000 0.974 44 V HN 0.721 nan 8.190 nan 0.000 0.480 45 K N 3.050 123.535 120.400 0.143 0.000 2.287 45 K HA 0.302 4.622 4.320 0.000 0.000 0.199 45 K C 0.384 177.047 176.600 0.106 0.000 1.061 45 K CA 0.541 56.892 56.287 0.106 0.000 0.976 45 K CB 0.678 33.236 32.500 0.096 0.000 0.898 45 K HN 0.733 nan 8.250 nan 0.000 0.492 46 E N -1.280 119.006 120.200 0.143 0.000 2.383 46 E HA 0.444 4.794 4.350 0.000 0.000 0.275 46 E C -0.277 176.439 176.600 0.193 0.000 0.918 46 E CA -0.269 56.212 56.400 0.136 0.000 0.764 46 E CB 2.132 31.900 29.700 0.114 0.000 1.252 46 E HN 0.178 nan 8.360 nan 0.000 0.449 47 G N 1.028 109.925 108.800 0.160 0.000 2.162 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 47 G C 0.462 175.431 174.900 0.115 0.000 0.976 47 G CA -0.037 45.173 45.100 0.183 0.000 0.655 47 G HN 0.733 nan 8.290 nan 0.000 0.533 48 G N 0.352 109.203 108.800 0.084 0.000 2.507 48 G HA2 0.661 4.621 3.960 0.000 0.000 0.271 48 G HA3 0.661 4.621 3.960 0.000 0.000 0.271 48 G C -1.197 173.710 174.900 0.011 0.000 1.189 48 G CA -0.310 44.809 45.100 0.032 0.000 0.859 48 G HN 0.370 nan 8.290 nan 0.000 0.542 49 P HA 0.213 nan 4.420 nan 0.000 0.281 49 P C 0.097 177.330 177.300 -0.112 0.000 1.252 49 P CA -0.382 62.694 63.100 -0.041 0.000 0.778 49 P CB 1.153 32.834 31.700 -0.032 0.000 0.895 50 L N 5.668 126.769 121.223 -0.202 0.000 2.578 50 L HA 0.011 4.351 4.340 0.000 0.000 0.279 50 L C -0.974 175.612 176.870 -0.474 0.000 1.227 50 L CA -0.888 53.671 54.840 -0.469 0.000 0.900 50 L CB -0.054 41.507 42.059 -0.831 0.000 1.144 50 L HN 0.339 nan 8.230 nan 0.000 0.496 51 P HA 0.100 nan 4.420 nan 0.000 0.258 51 P C -0.714 176.507 177.300 -0.131 0.000 1.416 51 P CA 0.134 63.119 63.100 -0.192 0.000 0.927 51 P CB -0.057 31.607 31.700 -0.060 0.000 1.444 52 F N -2.281 117.524 119.950 -0.242 0.000 2.664 52 F HA 0.803 5.330 4.527 0.000 0.000 0.317 52 F C -0.706 174.886 175.800 -0.348 0.000 1.108 52 F CA -2.338 55.477 58.000 -0.307 0.000 0.957 52 F CB 0.410 39.194 39.000 -0.358 0.000 1.365 52 F HN -0.196 nan 8.300 nan 0.000 0.475 53 A N 1.211 123.962 122.820 -0.115 0.000 2.492 53 A HA 0.152 4.472 4.320 0.000 0.000 0.254 53 A C 0.344 177.856 177.584 -0.119 0.000 1.091 53 A CA -0.178 51.723 52.037 -0.226 0.000 0.768 53 A CB -0.662 18.216 19.000 -0.202 0.000 1.028 53 A HN 0.976 nan 8.150 nan 0.000 0.498 54 Y N 1.818 121.846 120.300 -0.454 0.000 2.256 54 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 54 Y C 1.704 177.599 175.900 -0.008 0.000 1.155 54 Y CA 2.497 60.441 58.100 -0.259 0.000 1.203 54 Y CB 0.126 38.379 38.460 -0.345 0.000 0.980 54 Y HN 0.814 nan 8.280 nan 0.000 0.530 55 D N 0.424 120.885 120.400 0.101 0.000 2.254 55 D HA -0.257 4.383 4.640 0.000 0.000 0.201 55 D C 2.045 178.546 176.300 0.335 0.000 0.998 55 D CA 1.912 55.986 54.000 0.124 0.000 0.885 55 D CB -0.544 40.133 40.800 -0.205 0.000 0.915 55 D HN 0.693 nan 8.370 nan 0.000 0.460 56 I N -2.526 118.199 120.570 0.259 0.000 3.001 56 I HA -0.080 4.090 4.170 0.000 0.000 0.268 56 I C 1.769 178.108 176.117 0.369 0.000 1.267 56 I CA 0.702 62.292 61.300 0.484 0.000 1.472 56 I CB -0.191 38.004 38.000 0.325 0.000 1.089 56 I HN -0.088 nan 8.210 nan 0.000 0.468 57 L N 1.161 122.412 121.223 0.047 0.000 2.408 57 L HA 0.018 4.358 4.340 0.000 0.000 0.215 57 L C 2.818 179.692 176.870 0.007 0.000 1.081 57 L CA 1.038 55.720 54.840 -0.264 0.000 0.840 57 L CB -0.741 40.985 42.059 -0.555 0.000 1.002 57 L HN 0.353 nan 8.230 nan 0.000 0.468 58 T N -2.605 112.163 114.554 0.358 0.000 2.665 58 T HA -0.260 4.090 4.350 0.000 0.000 0.268 58 T C 1.847 176.753 174.700 0.344 0.000 1.035 58 T CA 2.051 64.447 62.100 0.494 0.000 1.151 58 T CB -1.092 68.114 68.868 0.563 0.000 0.862 58 T HN 0.438 nan 8.240 nan 0.000 0.438 59 T N -0.540 114.160 114.554 0.242 0.000 3.113 59 T HA 0.120 4.470 4.350 0.000 0.000 0.263 59 T C 1.758 176.512 174.700 0.090 0.000 1.143 59 T CA 0.535 62.690 62.100 0.092 0.000 1.090 59 T CB -0.591 68.288 68.868 0.018 0.000 0.922 59 T HN 0.320 nan 8.240 nan 0.000 0.521 60 V N -0.313 119.676 119.914 0.125 0.000 2.992 60 V HA 0.275 4.395 4.120 0.000 0.000 0.250 60 V C 1.047 177.273 176.094 0.219 0.000 1.090 60 V CA 0.196 62.630 62.300 0.223 0.000 1.101 60 V CB -0.630 31.260 31.823 0.111 0.000 0.743 60 V HN 0.342 nan 8.190 nan 0.000 0.468 66 R N 1.819 122.198 120.500 -0.203 0.000 2.377 66 R HA 0.151 4.491 4.340 0.000 0.000 0.207 66 R C 1.187 177.201 176.300 -0.476 0.000 1.075 66 R CA 0.773 56.477 56.100 -0.660 0.000 1.035 66 R CB -0.423 28.712 30.300 -1.941 0.000 0.857 66 R HN 0.483 nan 8.270 nan 0.000 0.475 67 V N -0.115 119.670 119.914 -0.215 0.000 2.469 67 V HA -0.189 3.931 4.120 0.000 0.000 0.251 67 V C 0.741 176.644 176.094 -0.317 0.000 1.064 67 V CA 1.345 63.510 62.300 -0.225 0.000 1.066 67 V CB -0.450 31.109 31.823 -0.439 0.000 0.667 67 V HN 0.205 nan 8.190 nan 0.000 0.461 68 F N 0.759 120.641 119.950 -0.113 0.000 2.783 68 F HA 0.503 5.030 4.527 0.000 0.000 0.338 68 F C 0.575 176.361 175.800 -0.023 0.000 1.178 68 F CA 0.287 58.257 58.000 -0.050 0.000 1.343 68 F CB -0.346 38.652 39.000 -0.004 0.000 1.496 68 F HN 0.065 nan 8.300 nan 0.000 0.583 69 A N 1.055 123.924 122.820 0.080 0.000 2.398 69 A HA 0.445 4.766 4.320 0.000 0.000 0.301 69 A C -0.499 177.141 177.584 0.094 0.000 1.041 69 A CA -1.003 51.059 52.037 0.043 0.000 0.711 69 A CB 0.946 19.924 19.000 -0.037 0.000 1.240 69 A HN 0.255 nan 8.150 nan 0.000 0.420 70 K N 2.369 122.796 120.400 0.046 0.000 2.378 70 K HA 0.262 4.582 4.320 0.000 0.000 0.288 70 K C -1.583 175.036 176.600 0.032 0.000 1.057 70 K CA 0.358 56.703 56.287 0.097 0.000 0.971 70 K CB 0.041 32.605 32.500 0.106 0.000 0.975 70 K HN 0.633 nan 8.250 nan 0.000 0.475 71 Y N 6.075 126.417 120.300 0.071 0.000 2.331 71 Y HA 0.253 4.803 4.550 0.000 0.000 0.338 71 Y C -1.588 174.355 175.900 0.073 0.000 0.976 71 Y CA -1.928 56.208 58.100 0.059 0.000 1.137 71 Y CB 1.098 39.584 38.460 0.043 0.000 1.172 71 Y HN 0.647 nan 8.280 nan 0.000 0.478 72 P HA -0.022 nan 4.420 nan 0.000 0.271 72 P C 0.453 177.837 177.300 0.140 0.000 1.233 72 P CA -0.091 63.086 63.100 0.129 0.000 0.789 72 P CB 1.138 32.892 31.700 0.090 0.000 0.951 73 E N 1.445 121.705 120.200 0.101 0.000 2.118 73 E HA -0.228 4.122 4.350 0.000 0.000 0.195 73 E C 1.073 177.712 176.600 0.065 0.000 0.992 73 E CA 1.229 57.676 56.400 0.078 0.000 0.804 73 E CB -0.154 29.579 29.700 0.056 0.000 0.741 73 E HN 0.453 nan 8.360 nan 0.000 0.458 74 N N 0.807 119.546 118.700 0.066 0.000 2.375 74 N HA 0.030 4.770 4.740 0.000 0.000 0.220 74 N C -0.324 175.219 175.510 0.054 0.000 1.170 74 N CA 0.206 53.288 53.050 0.054 0.000 0.833 74 N CB -0.056 38.463 38.487 0.053 0.000 1.069 74 N HN 0.156 nan 8.380 nan 0.000 0.479 75 I N 0.365 120.972 120.570 0.062 0.000 2.571 75 I HA 0.194 4.364 4.170 0.000 0.000 0.289 75 I C -0.426 175.686 176.117 -0.009 0.000 1.115 75 I CA -1.259 60.059 61.300 0.031 0.000 1.045 75 I CB 2.627 40.656 38.000 0.050 0.000 1.238 75 I HN -0.287 nan 8.210 nan 0.000 0.424 76 V N 4.322 124.183 119.914 -0.087 0.000 2.617 76 V HA -0.081 4.039 4.120 0.000 0.000 0.304 76 V C 0.425 176.333 176.094 -0.311 0.000 1.040 76 V CA 0.482 62.696 62.300 -0.144 0.000 1.149 76 V CB 0.369 32.124 31.823 -0.113 0.000 0.914 76 V HN 0.689 nan 8.190 nan 0.000 0.487 77 D N 3.603 123.774 120.400 -0.383 0.000 2.557 77 D HA 0.088 4.728 4.640 0.000 0.000 0.236 77 D C 0.772 176.790 176.300 -0.471 0.000 1.154 77 D CA -0.503 53.069 54.000 -0.714 0.000 0.985 77 D CB 0.086 40.545 40.800 -0.567 0.000 1.010 77 D HN 0.589 nan 8.370 nan 0.000 0.516 78 Y N 2.524 122.423 120.300 -0.669 0.000 2.132 78 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 78 Y C 1.028 176.466 175.900 -0.769 0.000 1.193 78 Y CA 1.962 59.625 58.100 -0.728 0.000 1.157 78 Y CB -0.159 37.715 38.460 -0.976 0.000 0.966 78 Y HN 0.264 nan 8.280 nan 0.000 0.511 79 F N 0.147 119.932 119.950 -0.274 0.000 2.039 79 F HA -0.133 4.394 4.527 0.000 0.000 0.294 79 F C 2.319 178.068 175.800 -0.085 0.000 1.130 79 F CA 1.726 59.531 58.000 -0.325 0.000 1.189 79 F CB -0.920 37.878 39.000 -0.337 0.000 0.983 79 F HN -0.216 nan 8.300 nan 0.000 0.471 80 K N 0.157 120.605 120.400 0.080 0.000 2.281 80 K HA -0.205 4.115 4.320 0.000 0.000 0.203 80 K C 1.965 178.653 176.600 0.147 0.000 1.046 80 K CA 1.283 57.643 56.287 0.121 0.000 0.938 80 K CB -0.342 32.157 32.500 -0.002 0.000 0.737 80 K HN 0.481 nan 8.250 nan 0.000 0.458 81 Q N 0.157 119.944 119.800 -0.022 0.000 2.062 81 Q HA -0.098 4.242 4.340 0.000 0.000 0.196 81 Q C 2.212 178.156 176.000 -0.093 0.000 0.967 81 Q CA 1.576 57.335 55.803 -0.074 0.000 0.832 81 Q CB -0.004 28.617 28.738 -0.195 0.000 0.899 81 Q HN 0.358 nan 8.270 nan 0.000 0.442 82 S N 0.101 115.659 115.700 -0.236 0.000 2.441 82 S HA -0.157 4.313 4.470 0.000 0.000 0.242 82 S C 0.522 174.927 174.600 -0.326 0.000 1.018 82 S CA 0.605 58.598 58.200 -0.346 0.000 0.988 82 S CB -0.493 62.430 63.200 -0.460 0.000 0.778 82 S HN 0.110 nan 8.310 nan 0.000 0.498 83 F N 2.721 122.709 119.950 0.064 0.000 2.378 83 F HA 0.375 4.902 4.527 0.000 0.000 0.319 83 F C -0.703 175.124 175.800 0.045 0.000 1.155 83 F CA -2.166 55.894 58.000 0.100 0.000 1.157 83 F CB 0.190 39.289 39.000 0.165 0.000 1.252 83 F HN -0.116 nan 8.300 nan 0.000 0.550 84 P HA -0.116 nan 4.420 nan 0.000 0.226 84 P C 0.600 178.007 177.300 0.178 0.000 1.153 84 P CA 1.229 64.489 63.100 0.267 0.000 0.777 84 P CB 0.216 32.003 31.700 0.145 0.000 0.794 85 E N 0.242 120.453 120.200 0.018 0.000 2.153 85 E HA 0.101 4.451 4.350 0.000 0.000 0.194 85 E C 1.458 177.963 176.600 -0.158 0.000 0.988 85 E CA 1.247 57.618 56.400 -0.047 0.000 0.811 85 E CB -0.825 28.831 29.700 -0.073 0.000 0.746 85 E HN 0.371 nan 8.360 nan 0.000 0.466 86 G N -0.636 107.836 108.800 -0.547 0.000 2.632 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.224 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.224 86 G C -0.661 174.024 174.900 -0.358 0.000 1.341 86 G CA -0.259 44.235 45.100 -1.009 0.000 0.880 86 G HN 0.362 nan 8.290 nan 0.000 0.566 87 Y N -2.151 117.973 120.300 -0.293 0.000 2.764 87 Y HA 0.852 5.402 4.550 0.000 0.000 0.331 87 Y C -0.003 175.953 175.900 0.093 0.000 1.280 87 Y CA -0.358 57.715 58.100 -0.044 0.000 1.065 87 Y CB 0.784 39.282 38.460 0.064 0.000 1.319 87 Y HN 1.890 nan 8.280 nan 0.000 0.453 88 S N 0.553 116.329 115.700 0.127 0.000 2.667 88 S HA 0.867 5.337 4.470 0.000 0.000 0.292 88 S C -1.565 173.199 174.600 0.273 0.000 1.126 88 S CA -0.578 57.604 58.200 -0.029 0.000 0.881 88 S CB 2.378 65.547 63.200 -0.053 0.000 1.132 88 S HN 1.512 nan 8.310 nan 0.000 0.492 89 W N -0.266 121.029 121.300 -0.009 0.000 3.137 89 W HA 0.751 5.411 4.660 0.000 0.000 0.324 89 W C -1.830 174.607 176.519 -0.137 0.000 1.253 89 W CA -0.745 56.573 57.345 -0.044 0.000 1.183 89 W CB 0.709 30.151 29.460 -0.030 0.000 1.424 89 W HN 0.766 nan 8.180 nan 0.000 0.566 90 E N 1.841 122.181 120.200 0.235 0.000 2.317 90 E HA 0.641 4.991 4.350 0.000 0.000 0.270 90 E C -1.224 175.430 176.600 0.090 0.000 0.885 90 E CA -1.084 55.373 56.400 0.094 0.000 0.760 90 E CB 3.550 33.237 29.700 -0.022 0.000 1.227 90 E HN 0.396 nan 8.360 nan 0.000 0.434 91 R N 1.192 121.715 120.500 0.038 0.000 2.626 91 R HA 0.423 4.764 4.340 0.000 0.000 0.274 91 R C -1.614 174.575 176.300 -0.185 0.000 1.031 91 R CA -0.461 55.568 56.100 -0.120 0.000 0.898 91 R CB 2.109 32.297 30.300 -0.186 0.000 1.222 91 R HN 0.500 nan 8.270 nan 0.000 0.455 92 S N 3.785 119.359 115.700 -0.211 0.000 2.451 92 S HA 0.576 5.046 4.470 0.000 0.000 0.301 92 S C -0.645 173.808 174.600 -0.244 0.000 1.116 92 S CA -0.623 57.464 58.200 -0.188 0.000 1.093 92 S CB 0.758 63.885 63.200 -0.122 0.000 1.017 92 S HN 0.575 nan 8.310 nan 0.000 0.482 93 M N 5.071 124.536 119.600 -0.224 0.000 1.980 93 M HA 0.300 4.780 4.480 0.000 0.000 0.282 93 M C -0.415 175.807 176.300 -0.131 0.000 0.878 93 M CA -0.119 55.053 55.300 -0.214 0.000 0.900 93 M CB 1.162 33.596 32.600 -0.277 0.000 1.577 93 M HN 0.598 nan 8.290 nan 0.000 0.396 94 N N 2.342 120.967 118.700 -0.126 0.000 2.426 94 N HA 0.329 5.069 4.740 0.000 0.000 0.257 94 N C -1.649 173.778 175.510 -0.139 0.000 1.002 94 N CA -0.358 52.645 53.050 -0.078 0.000 0.942 94 N CB 1.012 39.471 38.487 -0.045 0.000 1.112 94 N HN 0.413 nan 8.380 nan 0.000 0.499 95 Y N 1.462 121.745 120.300 -0.029 0.000 2.310 95 Y HA 0.071 4.621 4.550 0.000 0.000 0.326 95 Y C 1.793 177.682 175.900 -0.018 0.000 1.151 95 Y CA -0.540 57.506 58.100 -0.090 0.000 1.195 95 Y CB 1.036 39.460 38.460 -0.060 0.000 1.210 95 Y HN 0.595 nan 8.280 nan 0.000 0.483 96 E N 0.196 120.474 120.200 0.130 0.000 2.171 96 E HA -0.274 4.076 4.350 0.000 0.000 0.197 96 E C 0.402 177.125 176.600 0.205 0.000 0.997 96 E CA 1.778 58.273 56.400 0.159 0.000 0.810 96 E CB -0.223 29.577 29.700 0.166 0.000 0.738 96 E HN 0.784 nan 8.360 nan 0.000 0.467 97 D N -0.347 120.249 120.400 0.327 0.000 2.325 97 D HA 0.100 4.740 4.640 0.000 0.000 0.234 97 D C 1.222 177.605 176.300 0.138 0.000 1.122 97 D CA 0.457 54.598 54.000 0.235 0.000 0.850 97 D CB 0.379 41.340 40.800 0.268 0.000 0.921 97 D HN 0.401 nan 8.370 nan 0.000 0.513 98 G N -0.818 108.044 108.800 0.102 0.000 2.175 98 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 98 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 98 G C 0.626 175.469 174.900 -0.095 0.000 0.982 98 G CA -0.143 44.964 45.100 0.012 0.000 0.641 98 G HN 0.776 nan 8.290 nan 0.000 0.527 99 G N 0.034 108.754 108.800 -0.134 0.000 2.380 99 G HA2 0.562 4.522 3.960 0.000 0.000 0.262 99 G HA3 0.562 4.522 3.960 0.000 0.000 0.262 99 G C -0.170 174.508 174.900 -0.371 0.000 1.243 99 G CA -0.171 44.512 45.100 -0.696 0.000 0.865 99 G HN 0.729 nan 8.290 nan 0.000 0.513 100 I N 1.414 121.703 120.570 -0.469 0.000 2.499 100 I HA 0.274 4.444 4.170 0.000 0.000 0.288 100 I C -0.495 175.526 176.117 -0.160 0.000 1.048 100 I CA -0.641 60.559 61.300 -0.167 0.000 1.062 100 I CB 2.177 40.097 38.000 -0.133 0.000 1.238 100 I HN 0.327 nan 8.210 nan 0.000 0.426 101 C N 6.582 125.853 119.300 -0.049 0.000 2.561 101 C HA 0.776 5.236 4.460 0.000 0.000 0.319 101 C C -0.213 174.605 174.990 -0.288 0.000 1.198 101 C CA -0.710 58.189 59.018 -0.198 0.000 1.665 101 C CB 1.513 29.156 27.740 -0.160 0.000 2.258 101 C HN 0.709 nan 8.230 nan 0.000 0.493 102 I N 0.107 120.437 120.570 -0.400 0.000 2.656 102 I HA 0.920 5.090 4.170 0.000 0.000 0.292 102 I C -0.525 175.369 176.117 -0.371 0.000 1.144 102 I CA -0.347 60.765 61.300 -0.314 0.000 1.038 102 I CB 1.692 39.568 38.000 -0.207 0.000 1.244 102 I HN 0.717 nan 8.210 nan 0.000 0.420 103 A N 3.660 126.329 122.820 -0.252 0.000 2.532 103 A HA 1.007 5.327 4.320 0.000 0.000 0.290 103 A C -0.481 176.990 177.584 -0.188 0.000 1.143 103 A CA -0.320 51.599 52.037 -0.197 0.000 0.728 103 A CB 1.947 20.908 19.000 -0.066 0.000 1.317 103 A HN 0.983 nan 8.150 nan 0.000 0.414 104 T N -1.047 113.286 114.554 -0.369 0.000 2.894 104 T HA 0.697 5.047 4.350 0.000 0.000 0.309 104 T C -1.306 172.859 174.700 -0.891 0.000 1.208 104 T CA -0.783 60.979 62.100 -0.564 0.000 1.016 104 T CB 1.795 70.470 68.868 -0.322 0.000 1.192 104 T HN 0.937 nan 8.240 nan 0.000 0.491 105 N N 0.501 118.459 118.700 -1.237 0.000 2.369 105 N HA 0.414 5.154 4.740 0.000 0.000 0.287 105 N C -2.427 172.639 175.510 -0.740 0.000 1.067 105 N CA -0.440 51.969 53.050 -1.068 0.000 0.888 105 N CB 2.484 40.051 38.487 -1.534 0.000 1.616 105 N HN 0.872 nan 8.380 nan 0.000 0.482 106 D N 3.001 123.168 120.400 -0.388 0.000 2.392 106 D HA 0.426 5.066 4.640 0.000 0.000 0.228 106 D C -0.460 175.764 176.300 -0.128 0.000 1.074 106 D CA -0.269 53.590 54.000 -0.235 0.000 0.838 106 D CB 0.540 41.264 40.800 -0.127 0.000 1.067 106 D HN 0.459 nan 8.370 nan 0.000 0.511 107 I N 3.459 123.929 120.570 -0.165 0.000 2.331 107 I HA 0.334 4.504 4.170 0.000 0.000 0.292 107 I C 0.689 176.942 176.117 0.226 0.000 0.998 107 I CA -0.479 60.864 61.300 0.072 0.000 1.267 107 I CB 1.547 39.522 38.000 -0.043 0.000 1.386 107 I HN 0.374 nan 8.210 nan 0.000 0.476 108 T N 3.807 118.578 114.554 0.362 0.000 2.907 108 T HA 0.737 5.087 4.350 0.000 0.000 0.290 108 T C -0.916 174.054 174.700 0.449 0.000 1.066 108 T CA -0.854 61.450 62.100 0.340 0.000 1.012 108 T CB 2.154 71.135 68.868 0.189 0.000 1.184 108 T HN 0.315 nan 8.240 nan 0.000 0.522 109 L N 1.421 122.848 121.223 0.340 0.000 2.385 109 L HA 0.758 5.098 4.340 0.000 0.000 0.273 109 L C -1.657 175.256 176.870 0.072 0.000 0.990 109 L CA -0.277 54.671 54.840 0.180 0.000 0.821 109 L CB 1.797 43.978 42.059 0.204 0.000 1.279 109 L HN 0.893 nan 8.230 nan 0.000 0.412 110 D N 3.882 124.281 120.400 -0.001 0.000 2.542 110 D HA 0.590 5.230 4.640 0.000 0.000 0.252 110 D C 0.693 176.964 176.300 -0.049 0.000 1.222 110 D CA 0.805 54.803 54.000 -0.004 0.000 0.895 110 D CB 1.545 42.353 40.800 0.015 0.000 1.207 110 D HN 0.886 nan 8.370 nan 0.000 0.558 111 G N 4.975 113.749 108.800 -0.043 0.000 2.646 111 G HA2 -0.357 3.603 3.960 0.000 0.000 0.324 111 G HA3 -0.357 3.603 3.960 0.000 0.000 0.324 111 G C 0.622 175.456 174.900 -0.109 0.000 1.195 111 G CA 0.999 46.066 45.100 -0.055 0.000 0.976 111 G HN 0.670 nan 8.290 nan 0.000 0.546 112 D N -0.340 119.991 120.400 -0.116 0.000 2.431 112 D HA 0.318 4.958 4.640 0.000 0.000 0.213 112 D C 0.492 176.663 176.300 -0.215 0.000 1.130 112 D CA 0.449 54.349 54.000 -0.167 0.000 0.834 112 D CB -0.330 40.419 40.800 -0.085 0.000 0.985 112 D HN 0.592 nan 8.370 nan 0.000 0.504 113 C N 1.290 120.482 119.300 -0.179 0.000 2.281 113 C HA 0.553 5.013 4.460 0.000 0.000 0.325 113 C C -0.302 174.616 174.990 -0.120 0.000 1.282 113 C CA -0.908 58.039 59.018 -0.118 0.000 1.640 113 C CB -1.322 26.395 27.740 -0.038 0.000 2.288 113 C HN 0.172 nan 8.230 nan 0.000 0.507 114 F N 5.467 125.442 119.950 0.042 0.000 2.443 114 F HA 0.445 4.972 4.527 0.000 0.000 0.353 114 F C 0.490 176.315 175.800 0.041 0.000 1.101 114 F CA -0.099 57.970 58.000 0.115 0.000 1.226 114 F CB 0.601 39.763 39.000 0.271 0.000 1.140 114 F HN 0.316 nan 8.300 nan 0.000 0.557 115 I N 4.359 125.135 120.570 0.344 0.000 2.389 115 I HA 0.261 4.431 4.170 0.000 0.000 0.288 115 I C -0.970 175.396 176.117 0.415 0.000 0.999 115 I CA -0.895 60.537 61.300 0.220 0.000 1.129 115 I CB 0.739 38.836 38.000 0.161 0.000 1.288 115 I HN 0.230 nan 8.210 nan 0.000 0.444 116 Y N 4.102 124.490 120.300 0.146 0.000 2.377 116 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 116 Y C 0.278 176.207 175.900 0.049 0.000 1.011 116 Y CA -1.752 56.404 58.100 0.094 0.000 1.093 116 Y CB 1.301 39.839 38.460 0.130 0.000 1.201 116 Y HN 0.498 nan 8.280 nan 0.000 0.455 117 E N 3.978 124.262 120.200 0.140 0.000 2.186 117 E HA 0.531 4.881 4.350 0.000 0.000 0.255 117 E C -1.520 175.055 176.600 -0.042 0.000 0.881 117 E CA -0.219 56.210 56.400 0.049 0.000 0.752 117 E CB 0.584 30.288 29.700 0.008 0.000 1.176 117 E HN 0.642 nan 8.360 nan 0.000 0.421 118 I N 3.517 124.084 120.570 -0.004 0.000 2.412 118 I HA 0.447 4.617 4.170 0.000 0.000 0.296 118 I C -0.189 175.888 176.117 -0.066 0.000 0.987 118 I CA -0.990 60.264 61.300 -0.078 0.000 1.180 118 I CB 1.666 39.676 38.000 0.017 0.000 1.340 118 I HN 0.358 nan 8.210 nan 0.000 0.455 119 R N 5.783 126.213 120.500 -0.116 0.000 2.480 119 R HA 0.538 4.878 4.340 0.000 0.000 0.306 119 R C -2.007 174.276 176.300 -0.027 0.000 0.958 119 R CA -0.455 55.596 56.100 -0.082 0.000 0.861 119 R CB 1.085 31.316 30.300 -0.114 0.000 1.171 119 R HN 0.483 nan 8.270 nan 0.000 0.445 120 F N 2.762 122.622 119.950 -0.151 0.000 2.518 120 F HA 0.493 5.020 4.527 0.000 0.000 0.323 120 F C -1.352 174.412 175.800 -0.060 0.000 1.129 120 F CA -0.443 57.505 58.000 -0.086 0.000 0.920 120 F CB 1.948 40.940 39.000 -0.013 0.000 1.160 120 F HN 0.657 nan 8.300 nan 0.000 0.440 121 D N 3.235 123.397 120.400 -0.396 0.000 2.964 121 D HA 0.620 5.260 4.640 0.000 0.000 0.234 121 D C -0.888 175.241 176.300 -0.285 0.000 1.223 121 D CA -0.471 53.418 54.000 -0.185 0.000 0.889 121 D CB 2.183 42.904 40.800 -0.132 0.000 1.609 121 D HN 0.780 nan 8.370 nan 0.000 0.523 122 G N 0.357 109.125 108.800 -0.054 0.000 2.701 122 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 122 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 122 G C -0.824 174.105 174.900 0.048 0.000 1.410 122 G CA -0.756 44.345 45.100 0.002 0.000 1.014 122 G HN 0.519 nan 8.290 nan 0.000 0.509 123 V N -0.599 119.260 119.914 -0.091 0.000 3.156 123 V HA 0.717 4.837 4.120 0.000 0.000 0.311 123 V C 0.479 176.456 176.094 -0.195 0.000 1.208 123 V CA -1.120 61.137 62.300 -0.072 0.000 1.063 123 V CB 1.742 33.525 31.823 -0.066 0.000 1.098 123 V HN 0.765 nan 8.190 nan 0.000 0.452 124 N N -0.818 117.827 118.700 -0.091 0.000 2.714 124 N HA -0.195 4.545 4.740 0.000 0.000 0.250 124 N C -0.711 174.732 175.510 -0.112 0.000 1.117 124 N CA 1.055 54.050 53.050 -0.092 0.000 0.719 124 N CB -1.371 37.049 38.487 -0.112 0.000 1.081 124 N HN 0.703 nan 8.380 nan 0.000 0.557 125 F N 1.140 121.089 119.950 -0.002 0.000 2.456 125 F HA 0.279 4.806 4.527 0.000 0.000 0.358 125 F C -1.388 174.411 175.800 -0.003 0.000 1.095 125 F CA -1.815 56.178 58.000 -0.011 0.000 1.216 125 F CB 0.421 39.395 39.000 -0.042 0.000 1.125 125 F HN -0.130 nan 8.300 nan 0.000 0.549 126 P HA 0.131 nan 4.420 nan 0.000 0.271 126 P C 0.076 177.424 177.300 0.081 0.000 1.220 126 P CA 0.008 63.169 63.100 0.100 0.000 0.768 126 P CB 1.066 32.808 31.700 0.069 0.000 0.848 127 A N 4.308 127.164 122.820 0.061 0.000 1.927 127 A HA -0.249 4.071 4.320 0.000 0.000 0.220 127 A C 1.445 179.036 177.584 0.011 0.000 1.185 127 A CA 2.316 54.378 52.037 0.041 0.000 0.639 127 A CB -1.385 17.636 19.000 0.035 0.000 0.820 127 A HN 0.818 nan 8.150 nan 0.000 0.451 128 N N -1.214 117.487 118.700 0.002 0.000 2.279 128 N HA 0.360 5.100 4.740 0.000 0.000 0.226 128 N C 0.624 176.106 175.510 -0.047 0.000 1.126 128 N CA 0.237 53.274 53.050 -0.022 0.000 0.846 128 N CB 0.288 38.764 38.487 -0.018 0.000 1.050 128 N HN 0.349 nan 8.380 nan 0.000 0.502 129 G N 0.984 109.755 108.800 -0.048 0.000 2.563 129 G HA2 0.245 4.205 3.960 0.000 0.000 0.283 129 G HA3 0.245 4.205 3.960 0.000 0.000 0.283 129 G C -1.605 173.185 174.900 -0.184 0.000 1.309 129 G CA -1.270 43.764 45.100 -0.108 0.000 1.022 129 G HN -0.020 nan 8.290 nan 0.000 0.501 130 P HA -0.038 nan 4.420 nan 0.000 0.217 130 P C 2.031 179.171 177.300 -0.266 0.000 1.151 130 P CA 0.310 63.214 63.100 -0.326 0.000 0.828 130 P CB 0.127 31.510 31.700 -0.529 0.000 0.788 131 V N -0.507 119.231 119.914 -0.293 0.000 2.223 131 V HA -0.243 3.877 4.120 0.000 0.000 0.244 131 V C 2.324 178.264 176.094 -0.258 0.000 1.045 131 V CA 1.891 63.982 62.300 -0.348 0.000 1.000 131 V CB -1.161 30.206 31.823 -0.759 0.000 0.635 131 V HN 0.059 nan 8.190 nan 0.000 0.445 132 M N -0.609 118.869 119.600 -0.203 0.000 2.279 132 M HA -0.149 4.331 4.480 0.000 0.000 0.264 132 M C 1.974 178.219 176.300 -0.091 0.000 1.062 132 M CA 1.376 56.616 55.300 -0.099 0.000 1.099 132 M CB -1.288 31.295 32.600 -0.028 0.000 1.394 132 M HN 0.415 nan 8.290 nan 0.000 0.426 133 Q N 0.250 119.984 119.800 -0.110 0.000 2.360 133 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 133 Q C -0.349 175.581 176.000 -0.118 0.000 0.915 133 Q CA -0.128 55.616 55.803 -0.099 0.000 0.943 133 Q CB 0.254 28.937 28.738 -0.092 0.000 1.064 133 Q HN 0.369 nan 8.270 nan 0.000 0.511 134 K N 0.517 120.826 120.400 -0.150 0.000 3.451 134 K HA -0.232 4.088 4.320 0.000 0.000 0.273 134 K C -0.212 176.300 176.600 -0.145 0.000 0.944 134 K CA 0.447 56.629 56.287 -0.175 0.000 0.734 134 K CB -0.809 31.578 32.500 -0.188 0.000 1.437 134 K HN 0.260 nan 8.250 nan 0.000 0.454 135 R N 0.247 120.658 120.500 -0.148 0.000 2.546 135 R HA 0.021 4.361 4.340 0.000 0.000 0.320 135 R C 0.465 176.689 176.300 -0.127 0.000 1.021 135 R CA 0.274 56.300 56.100 -0.124 0.000 1.088 135 R CB 0.648 30.875 30.300 -0.121 0.000 1.278 135 R HN 0.419 nan 8.270 nan 0.000 0.557 136 T N -3.086 111.383 114.554 -0.143 0.000 2.922 136 T HA 0.298 4.648 4.350 0.000 0.000 0.285 136 T C 1.193 175.826 174.700 -0.112 0.000 1.005 136 T CA -0.718 61.298 62.100 -0.140 0.000 1.061 136 T CB 2.183 70.944 68.868 -0.180 0.000 1.007 136 T HN -0.214 nan 8.240 nan 0.000 0.502 137 V N 1.484 121.339 119.914 -0.098 0.000 2.806 137 V HA 0.340 4.460 4.120 0.000 0.000 0.239 137 V C 0.632 176.706 176.094 -0.033 0.000 1.113 137 V CA 1.145 63.415 62.300 -0.051 0.000 1.137 137 V CB -0.553 31.246 31.823 -0.041 0.000 0.865 137 V HN 1.178 nan 8.190 nan 0.000 0.482 138 K N -1.925 118.441 120.400 -0.057 0.000 2.735 138 K HA 0.194 4.514 4.320 0.000 0.000 0.295 138 K C -2.166 174.432 176.600 -0.004 0.000 1.052 138 K CA -0.864 55.421 56.287 -0.004 0.000 0.853 138 K CB 0.513 33.065 32.500 0.086 0.000 1.535 138 K HN 0.003 nan 8.250 nan 0.000 0.383 139 W N 1.655 123.022 121.300 0.113 0.000 2.316 139 W HA 0.293 4.953 4.660 0.000 0.000 0.321 139 W C 0.388 176.960 176.519 0.088 0.000 1.203 139 W CA -0.320 57.083 57.345 0.097 0.000 1.214 139 W CB 1.097 30.603 29.460 0.077 0.000 1.169 139 W HN 0.328 nan 8.180 nan 0.000 0.561 140 E N 2.623 123.048 120.200 0.375 0.000 2.345 140 E HA 0.223 4.573 4.350 0.000 0.000 0.259 140 E C -1.947 174.763 176.600 0.183 0.000 1.117 140 E CA -1.604 54.941 56.400 0.241 0.000 0.913 140 E CB -0.119 29.705 29.700 0.206 0.000 1.057 140 E HN 0.033 nan 8.360 nan 0.000 0.432 141 P HA 0.018 nan 4.420 nan 0.000 0.271 141 P C -0.556 176.780 177.300 0.060 0.000 1.244 141 P CA 0.079 63.238 63.100 0.099 0.000 0.793 141 P CB 0.595 32.346 31.700 0.085 0.000 0.984 142 S N -1.522 114.211 115.700 0.056 0.000 2.705 142 S HA 0.723 5.193 4.470 0.000 0.000 0.280 142 S C -1.189 173.455 174.600 0.074 0.000 1.174 142 S CA -0.612 57.605 58.200 0.028 0.000 0.823 142 S CB 1.243 64.404 63.200 -0.065 0.000 1.162 142 S HN 0.245 nan 8.310 nan 0.000 0.487 143 T N 1.304 115.899 114.554 0.068 0.000 2.985 143 T HA 0.419 4.769 4.350 0.000 0.000 0.315 143 T C -1.068 173.700 174.700 0.113 0.000 1.001 143 T CA -0.416 61.748 62.100 0.106 0.000 1.016 143 T CB 1.068 70.006 68.868 0.117 0.000 0.993 143 T HN 0.705 nan 8.240 nan 0.000 0.454 144 E N 2.737 123.007 120.200 0.117 0.000 2.283 144 E HA 0.336 4.686 4.350 0.000 0.000 0.278 144 E C -0.758 175.816 176.600 -0.043 0.000 1.027 144 E CA -0.757 55.680 56.400 0.062 0.000 0.843 144 E CB 0.561 30.342 29.700 0.135 0.000 1.062 144 E HN 0.136 nan 8.360 nan 0.000 0.401 145 K N 3.824 124.171 120.400 -0.089 0.000 2.263 145 K HA 0.335 4.655 4.320 0.000 0.000 0.272 145 K C -1.141 175.223 176.600 -0.393 0.000 1.033 145 K CA -0.350 55.738 56.287 -0.332 0.000 0.884 145 K CB 0.936 33.353 32.500 -0.139 0.000 1.107 145 K HN 0.345 nan 8.250 nan 0.000 0.460 146 L N 4.847 125.618 121.223 -0.753 0.000 2.322 146 L HA 0.549 4.889 4.340 0.000 0.000 0.281 146 L C -0.933 175.541 176.870 -0.660 0.000 1.014 146 L CA -0.852 53.604 54.840 -0.641 0.000 0.815 146 L CB 0.580 42.207 42.059 -0.720 0.000 1.247 146 L HN 0.539 nan 8.230 nan 0.000 0.421 147 Y N 0.787 120.812 120.300 -0.458 0.000 2.513 147 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 147 Y C -0.728 175.096 175.900 -0.126 0.000 1.055 147 Y CA -1.699 56.246 58.100 -0.259 0.000 1.020 147 Y CB 0.638 39.045 38.460 -0.089 0.000 1.301 147 Y HN 0.183 nan 8.280 nan 0.000 0.453 148 V N 3.822 123.718 119.914 -0.030 0.000 2.740 148 V HA 0.412 4.532 4.120 0.000 0.000 0.303 148 V C -0.112 175.986 176.094 0.006 0.000 1.054 148 V CA 0.185 62.436 62.300 -0.081 0.000 1.106 148 V CB 0.905 32.718 31.823 -0.018 0.000 0.957 148 V HN 0.787 nan 8.190 nan 0.000 0.486 149 R N 3.167 123.632 120.500 -0.059 0.000 2.510 149 R HA 0.335 4.675 4.340 0.000 0.000 0.287 149 R C -0.585 175.710 176.300 -0.008 0.000 1.084 149 R CA -0.367 55.741 56.100 0.014 0.000 0.934 149 R CB 0.738 31.051 30.300 0.023 0.000 1.201 149 R HN 0.740 nan 8.270 nan 0.000 0.431 150 D N 3.832 124.241 120.400 0.015 0.000 2.701 150 D HA -0.196 4.444 4.640 0.000 0.000 0.235 150 D C 0.550 176.851 176.300 0.002 0.000 1.155 150 D CA 2.168 56.173 54.000 0.008 0.000 0.649 150 D CB -0.880 39.923 40.800 0.006 0.000 1.050 150 D HN 1.113 nan 8.370 nan 0.000 0.425 151 G N -2.071 106.731 108.800 0.002 0.000 2.162 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 151 G C 0.448 175.355 174.900 0.011 0.000 0.976 151 G CA 1.055 46.160 45.100 0.009 0.000 0.655 151 G HN 1.197 nan 8.290 nan 0.000 0.533 152 V N -3.063 116.831 119.914 -0.034 0.000 3.141 152 V HA 0.910 5.030 4.120 0.000 0.000 0.312 152 V C -0.032 175.924 176.094 -0.230 0.000 1.157 152 V CA -1.548 60.709 62.300 -0.072 0.000 1.041 152 V CB 2.048 33.855 31.823 -0.027 0.000 1.071 152 V HN 0.772 nan 8.190 nan 0.000 0.441 153 L N 1.722 122.690 121.223 -0.426 0.000 2.289 153 L HA 0.642 4.982 4.340 0.000 0.000 0.285 153 L C -0.129 176.581 176.870 -0.268 0.000 1.049 153 L CA 0.067 54.611 54.840 -0.492 0.000 0.804 153 L CB 0.902 42.412 42.059 -0.916 0.000 1.195 153 L HN 0.814 nan 8.230 nan 0.000 0.428 154 K N 3.346 123.469 120.400 -0.461 0.000 2.324 154 K HA 0.763 5.083 4.320 0.000 0.000 0.253 154 K C -0.658 175.690 176.600 -0.421 0.000 0.932 154 K CA -0.792 55.205 56.287 -0.484 0.000 0.799 154 K CB 1.970 34.004 32.500 -0.776 0.000 1.154 154 K HN 0.831 nan 8.250 nan 0.000 0.425 155 G N 2.120 110.856 108.800 -0.107 0.000 2.590 155 G HA2 0.436 4.396 3.960 0.000 0.000 0.310 155 G HA3 0.436 4.396 3.960 0.000 0.000 0.310 155 G C -1.314 173.591 174.900 0.009 0.000 1.347 155 G CA -0.399 44.709 45.100 0.014 0.000 0.963 155 G HN 0.446 nan 8.290 nan 0.000 0.494 156 D N 0.069 120.504 120.400 0.058 0.000 2.619 156 D HA 0.625 5.265 4.640 0.000 0.000 0.241 156 D C -0.854 175.469 176.300 0.039 0.000 1.087 156 D CA -0.348 53.696 54.000 0.073 0.000 0.851 156 D CB 2.732 43.609 40.800 0.128 0.000 1.474 156 D HN 0.420 nan 8.370 nan 0.000 0.478 157 V N 1.421 121.341 119.914 0.010 0.000 2.969 157 V HA 0.395 4.515 4.120 0.000 0.000 0.304 157 V C -1.684 174.320 176.094 -0.150 0.000 1.192 157 V CA -0.748 61.508 62.300 -0.072 0.000 0.962 157 V CB 2.334 34.074 31.823 -0.138 0.000 1.045 157 V HN 0.411 nan 8.190 nan 0.000 0.428 158 N N 6.586 125.211 118.700 -0.126 0.000 2.406 158 N HA 0.466 5.206 4.740 0.000 0.000 0.251 158 N C -0.495 174.890 175.510 -0.209 0.000 1.069 158 N CA -0.201 52.770 53.050 -0.132 0.000 0.947 158 N CB 1.148 39.598 38.487 -0.062 0.000 1.111 158 N HN 0.614 nan 8.380 nan 0.000 0.497 159 M N 1.070 120.486 119.600 -0.308 0.000 2.654 159 M HA 0.701 5.181 4.480 0.000 0.000 0.310 159 M C -0.173 176.146 176.300 0.032 0.000 1.211 159 M CA -0.941 54.171 55.300 -0.313 0.000 0.947 159 M CB 1.633 33.689 32.600 -0.906 0.000 1.647 159 M HN 0.457 nan 8.290 nan 0.000 0.481 160 A N 2.032 125.024 122.820 0.288 0.000 2.555 160 A HA 0.726 5.046 4.320 0.000 0.000 0.297 160 A C -1.730 176.092 177.584 0.397 0.000 1.060 160 A CA -0.666 51.561 52.037 0.318 0.000 0.710 160 A CB 1.269 20.384 19.000 0.191 0.000 1.282 160 A HN 0.753 nan 8.150 nan 0.000 0.399 161 L N 2.746 124.093 121.223 0.205 0.000 2.307 161 L HA 0.610 4.950 4.340 0.000 0.000 0.284 161 L C -0.052 176.847 176.870 0.048 0.000 1.023 161 L CA -0.757 54.082 54.840 -0.003 0.000 0.810 161 L CB 1.619 43.527 42.059 -0.251 0.000 1.231 161 L HN 0.760 nan 8.230 nan 0.000 0.423 162 L N 1.896 123.073 121.223 -0.076 0.000 2.326 162 L HA 0.595 4.935 4.340 0.000 0.000 0.278 162 L C -0.488 176.267 176.870 -0.192 0.000 1.092 162 L CA -0.546 54.072 54.840 -0.370 0.000 0.810 162 L CB 0.573 42.372 42.059 -0.433 0.000 1.153 162 L HN 0.449 nan 8.230 nan 0.000 0.439 163 L N 1.444 122.560 121.223 -0.178 0.000 2.472 163 L HA 0.435 4.775 4.340 0.000 0.000 0.256 163 L C 0.567 177.371 176.870 -0.110 0.000 1.111 163 L CA -0.816 53.951 54.840 -0.122 0.000 0.800 163 L CB 0.546 42.541 42.059 -0.107 0.000 1.286 163 L HN 0.651 nan 8.230 nan 0.000 0.479 164 E N 0.397 120.545 120.200 -0.087 0.000 2.415 164 E HA 0.208 4.558 4.350 0.000 0.000 0.262 164 E C 0.367 176.931 176.600 -0.058 0.000 1.038 164 E CA 0.682 57.043 56.400 -0.064 0.000 0.921 164 E CB 0.350 30.018 29.700 -0.054 0.000 0.950 164 E HN 0.787 nan 8.360 nan 0.000 0.438 165 G N 2.542 111.315 108.800 -0.045 0.000 2.392 165 G HA2 -0.104 3.856 3.960 0.000 0.000 0.290 165 G HA3 -0.104 3.856 3.960 0.000 0.000 0.290 165 G C 0.649 175.524 174.900 -0.042 0.000 1.032 165 G CA 0.336 45.415 45.100 -0.035 0.000 1.269 165 G HN 1.040 nan 8.290 nan 0.000 0.511 166 G N -0.084 108.685 108.800 -0.052 0.000 2.606 166 G HA2 0.429 4.389 3.960 0.000 0.000 0.285 166 G HA3 0.429 4.389 3.960 0.000 0.000 0.285 166 G C 1.660 176.498 174.900 -0.102 0.000 1.311 166 G CA 1.378 46.439 45.100 -0.065 0.000 0.922 166 G HN 3.004 nan 8.290 nan 0.000 0.559 167 G N -2.569 106.188 108.800 -0.072 0.000 2.764 167 G HA2 0.327 4.287 3.960 0.000 0.000 0.686 167 G HA3 0.327 4.287 3.960 0.000 0.000 0.686 167 G C -0.521 174.273 174.900 -0.177 0.000 1.258 167 G CA 0.775 45.856 45.100 -0.031 0.000 0.846 167 G HN 1.787 nan 8.290 nan 0.000 0.596 168 H N -0.520 118.596 119.070 0.076 0.000 2.771 168 H HA 0.729 5.285 4.556 0.000 0.000 0.367 168 H C -0.821 174.624 175.328 0.196 0.000 1.172 168 H CA -0.546 55.570 56.048 0.114 0.000 1.186 168 H CB 1.877 31.698 29.762 0.099 0.000 1.790 168 H HN 0.758 nan 8.280 nan 0.000 0.556 169 Y N 1.493 121.898 120.300 0.176 0.000 2.329 169 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 169 Y C -1.080 174.946 175.900 0.210 0.000 0.992 169 Y CA -1.135 57.059 58.100 0.157 0.000 1.151 169 Y CB 0.754 39.278 38.460 0.106 0.000 1.150 169 Y HN 0.511 nan 8.280 nan 0.000 0.450 170 R N 4.069 124.625 120.500 0.094 0.000 2.459 170 R HA 0.593 4.933 4.340 0.000 0.000 0.281 170 R C -1.064 175.125 176.300 -0.186 0.000 1.050 170 R CA -0.381 55.708 56.100 -0.018 0.000 1.055 170 R CB 1.364 31.683 30.300 0.032 0.000 1.045 170 R HN 0.783 nan 8.270 nan 0.000 0.495 171 C N 1.992 121.197 119.300 -0.158 0.000 2.782 171 C HA 0.366 4.826 4.460 0.000 0.000 0.328 171 C C -1.584 173.295 174.990 -0.185 0.000 1.145 171 C CA -0.688 58.151 59.018 -0.299 0.000 1.358 171 C CB 1.535 28.948 27.740 -0.544 0.000 1.841 171 C HN 0.716 nan 8.230 nan 0.000 0.477 172 D N 4.316 124.650 120.400 -0.110 0.000 2.303 172 D HA 0.466 5.106 4.640 0.000 0.000 0.236 172 D C -0.590 175.786 176.300 0.128 0.000 1.068 172 D CA 0.029 54.012 54.000 -0.029 0.000 0.830 172 D CB 0.911 41.696 40.800 -0.025 0.000 1.109 172 D HN 0.339 nan 8.370 nan 0.000 0.496 173 F N 1.523 121.359 119.950 -0.190 0.000 2.385 173 F HA 0.372 4.899 4.527 0.000 0.000 0.336 173 F C 0.915 176.627 175.800 -0.147 0.000 1.100 173 F CA -0.643 57.237 58.000 -0.201 0.000 1.116 173 F CB 1.059 39.907 39.000 -0.254 0.000 1.166 173 F HN -0.057 nan 8.300 nan 0.000 0.511 174 K N 2.268 122.653 120.400 -0.024 0.000 2.656 174 K HA 0.351 4.671 4.320 0.000 0.000 0.241 174 K C -1.006 175.503 176.600 -0.153 0.000 0.967 174 K CA -0.390 55.864 56.287 -0.054 0.000 0.946 174 K CB 1.758 34.235 32.500 -0.039 0.000 1.164 174 K HN 0.539 nan 8.250 nan 0.000 0.459 175 T N 1.163 115.590 114.554 -0.211 0.000 2.895 175 T HA 0.389 4.739 4.350 0.000 0.000 0.283 175 T C -0.261 174.185 174.700 -0.422 0.000 1.014 175 T CA -0.380 61.479 62.100 -0.402 0.000 1.037 175 T CB 1.587 70.043 68.868 -0.688 0.000 1.006 175 T HN 0.252 nan 8.240 nan 0.000 0.468 176 T N 3.050 117.360 114.554 -0.407 0.000 2.840 176 T HA 0.486 4.836 4.350 0.000 0.000 0.287 176 T C -1.191 173.386 174.700 -0.206 0.000 0.991 176 T CA -0.491 61.458 62.100 -0.251 0.000 0.964 176 T CB 0.268 69.067 68.868 -0.116 0.000 0.954 176 T HN 0.405 nan 8.240 nan 0.000 0.438 177 Y N 1.857 122.176 120.300 0.032 0.000 2.387 177 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 177 Y C 0.692 176.687 175.900 0.159 0.000 1.067 177 Y CA -1.033 57.191 58.100 0.206 0.000 1.114 177 Y CB 1.428 39.991 38.460 0.172 0.000 1.208 177 Y HN 0.327 nan 8.280 nan 0.000 0.458 178 K N 2.307 122.995 120.400 0.480 0.000 2.616 178 K HA 0.637 4.957 4.320 0.000 0.000 0.241 178 K C -0.812 175.995 176.600 0.346 0.000 0.961 178 K CA -0.713 55.783 56.287 0.349 0.000 0.942 178 K CB 1.757 34.370 32.500 0.189 0.000 1.153 178 K HN 0.767 nan 8.250 nan 0.000 0.452 179 A N 2.483 125.473 122.820 0.284 0.000 2.498 179 A HA 0.028 4.348 4.320 0.000 0.000 0.239 179 A C 0.733 178.310 177.584 -0.012 0.000 1.068 179 A CA 0.190 52.208 52.037 -0.032 0.000 0.766 179 A CB 0.250 18.973 19.000 -0.463 0.000 1.003 179 A HN 0.801 nan 8.150 nan 0.000 0.497 180 K N 0.349 120.720 120.400 -0.049 0.000 2.432 180 K HA -0.025 4.295 4.320 0.000 0.000 0.196 180 K C 0.433 176.998 176.600 -0.059 0.000 1.038 180 K CA 1.274 57.536 56.287 -0.042 0.000 0.986 180 K CB -0.061 32.408 32.500 -0.051 0.000 0.782 180 K HN 0.800 nan 8.250 nan 0.000 0.485 181 K N -1.157 119.185 120.400 -0.097 0.000 2.512 181 K HA 0.272 4.592 4.320 0.000 0.000 0.263 181 K C -0.676 175.852 176.600 -0.121 0.000 0.966 181 K CA -0.910 55.324 56.287 -0.088 0.000 0.851 181 K CB 1.738 34.189 32.500 -0.083 0.000 1.395 181 K HN -0.326 nan 8.250 nan 0.000 0.440 182 V N 2.212 122.071 119.914 -0.091 0.000 2.557 182 V HA 0.103 4.223 4.120 0.000 0.000 0.301 182 V C 0.416 176.425 176.094 -0.141 0.000 1.026 182 V CA 0.068 62.310 62.300 -0.097 0.000 1.137 182 V CB 0.122 31.909 31.823 -0.060 0.000 0.917 182 V HN 0.602 nan 8.190 nan 0.000 0.484 183 V N 3.015 122.814 119.914 -0.193 0.000 3.158 183 V HA 0.653 4.773 4.120 0.000 0.000 0.311 183 V C -0.651 175.350 176.094 -0.155 0.000 1.181 183 V CA -1.214 60.945 62.300 -0.234 0.000 1.054 183 V CB 2.228 33.778 31.823 -0.456 0.000 1.085 183 V HN 0.604 nan 8.190 nan 0.000 0.446 184 Q N 1.524 121.245 119.800 -0.132 0.000 2.304 184 Q HA 0.530 4.870 4.340 0.000 0.000 0.260 184 Q C -0.679 175.307 176.000 -0.023 0.000 0.965 184 Q CA -0.061 55.702 55.803 -0.067 0.000 0.898 184 Q CB 1.399 30.099 28.738 -0.063 0.000 1.196 184 Q HN 0.686 nan 8.270 nan 0.000 0.402 185 L N 5.312 126.547 121.223 0.019 0.000 2.305 185 L HA 0.369 4.709 4.340 0.000 0.000 0.281 185 L C -1.692 175.184 176.870 0.010 0.000 1.085 185 L CA -1.648 53.226 54.840 0.056 0.000 0.813 185 L CB 0.538 42.620 42.059 0.039 0.000 1.157 185 L HN 0.371 nan 8.230 nan 0.000 0.436 186 P HA 0.269 nan 4.420 nan 0.000 0.280 186 P C -1.167 176.155 177.300 0.036 0.000 1.272 186 P CA -0.635 62.453 63.100 -0.021 0.000 0.819 186 P CB 1.242 32.889 31.700 -0.089 0.000 1.122 187 D N -0.919 119.518 120.400 0.062 0.000 2.451 187 D HA 0.129 4.769 4.640 0.000 0.000 0.259 187 D C -0.234 176.185 176.300 0.199 0.000 1.201 187 D CA -0.130 53.941 54.000 0.118 0.000 1.028 187 D CB -0.054 40.811 40.800 0.108 0.000 1.095 187 D HN 0.321 nan 8.370 nan 0.000 0.539 188 Y N 1.741 122.083 120.300 0.070 0.000 2.721 188 Y HA 0.019 4.569 4.550 0.000 0.000 0.329 188 Y C 0.597 176.491 175.900 -0.010 0.000 1.211 188 Y CA 0.827 58.928 58.100 0.001 0.000 1.512 188 Y CB -0.112 38.315 38.460 -0.055 0.000 1.249 188 Y HN 0.307 nan 8.280 nan 0.000 0.549 189 H N 3.910 122.669 119.070 -0.519 0.000 2.960 189 H HA 0.436 4.992 4.556 0.000 0.000 0.323 189 H C -1.952 172.913 175.328 -0.772 0.000 1.326 189 H CA -1.247 54.546 56.048 -0.425 0.000 1.124 189 H CB 0.668 30.366 29.762 -0.107 0.000 1.853 189 H HN 0.461 nan 8.280 nan 0.000 0.536 190 F N -0.427 119.318 119.950 -0.342 0.000 2.575 190 F HA 0.620 5.147 4.527 0.000 0.000 0.330 190 F C -0.121 175.399 175.800 -0.467 0.000 1.056 190 F CA -1.128 56.575 58.000 -0.495 0.000 0.964 190 F CB 2.031 40.661 39.000 -0.617 0.000 1.258 190 F HN 0.288 nan 8.300 nan 0.000 0.484 191 V N 1.464 121.269 119.914 -0.182 0.000 2.509 191 V HA 0.232 4.352 4.120 0.000 0.000 0.289 191 V C -1.195 174.744 176.094 -0.258 0.000 1.026 191 V CA -0.920 61.215 62.300 -0.276 0.000 0.872 191 V CB 1.439 33.035 31.823 -0.378 0.000 1.017 191 V HN 0.605 nan 8.190 nan 0.000 0.436 192 D N 3.842 124.156 120.400 -0.142 0.000 2.351 192 D HA 0.318 4.958 4.640 0.000 0.000 0.251 192 D C -0.059 176.090 176.300 -0.253 0.000 1.137 192 D CA 0.270 54.219 54.000 -0.085 0.000 0.879 192 D CB 0.729 41.526 40.800 -0.005 0.000 1.181 192 D HN 0.469 nan 8.370 nan 0.000 0.448 193 H N 1.493 120.526 119.070 -0.062 0.000 2.651 193 H HA 0.606 5.162 4.556 0.000 0.000 0.353 193 H C -0.185 175.125 175.328 -0.030 0.000 1.178 193 H CA -0.658 55.350 56.048 -0.066 0.000 1.224 193 H CB 2.147 31.864 29.762 -0.075 0.000 1.702 193 H HN 0.190 nan 8.280 nan 0.000 0.550 194 R N 1.842 122.444 120.500 0.169 0.000 3.009 194 R HA 0.278 4.618 4.340 0.000 0.000 0.278 194 R C -2.213 174.202 176.300 0.192 0.000 1.515 194 R CA -0.173 56.022 56.100 0.159 0.000 1.055 194 R CB -0.309 30.084 30.300 0.155 0.000 1.345 194 R HN 0.657 nan 8.270 nan 0.000 0.421 195 I N 2.885 123.564 120.570 0.182 0.000 2.404 195 I HA 0.513 4.683 4.170 0.000 0.000 0.293 195 I C -0.869 175.391 176.117 0.237 0.000 0.992 195 I CA -0.449 60.975 61.300 0.207 0.000 1.149 195 I CB 1.319 39.425 38.000 0.176 0.000 1.315 195 I HN 0.688 nan 8.210 nan 0.000 0.446 196 E N 7.197 127.530 120.200 0.223 0.000 2.331 196 E HA 0.406 4.756 4.350 0.000 0.000 0.275 196 E C -1.135 175.550 176.600 0.142 0.000 0.895 196 E CA -0.746 55.762 56.400 0.180 0.000 0.753 196 E CB 2.931 32.703 29.700 0.121 0.000 1.216 196 E HN 0.507 nan 8.360 nan 0.000 0.434 197 I N 3.689 124.339 120.570 0.134 0.000 2.308 197 I HA 0.032 4.202 4.170 0.000 0.000 0.293 197 I C 1.231 177.354 176.117 0.011 0.000 1.078 197 I CA -0.194 61.163 61.300 0.095 0.000 1.292 197 I CB 0.380 38.452 38.000 0.120 0.000 1.423 197 I HN 0.318 nan 8.210 nan 0.000 0.493 198 K N 3.567 123.905 120.400 -0.103 0.000 2.155 198 K HA 0.022 4.342 4.320 0.000 0.000 0.203 198 K C 0.579 177.118 176.600 -0.102 0.000 1.052 198 K CA 0.589 56.764 56.287 -0.186 0.000 0.948 198 K CB -0.001 32.219 32.500 -0.466 0.000 0.728 198 K HN 0.743 nan 8.250 nan 0.000 0.448 199 S N -0.514 115.145 115.700 -0.068 0.000 2.567 199 S HA 0.556 5.026 4.470 0.000 0.000 0.270 199 S C -1.210 173.338 174.600 -0.087 0.000 1.152 199 S CA -1.038 57.103 58.200 -0.098 0.000 0.835 199 S CB 1.647 64.771 63.200 -0.127 0.000 1.115 199 S HN 0.467 nan 8.310 nan 0.000 0.459 200 H N -1.457 117.437 119.070 -0.292 0.000 3.043 200 H HA 0.633 5.189 4.556 0.000 0.000 0.317 200 H C -1.607 173.484 175.328 -0.395 0.000 1.321 200 H CA -0.751 55.039 56.048 -0.430 0.000 1.243 200 H CB 0.042 29.331 29.762 -0.787 0.000 1.924 200 H HN 0.678 nan 8.280 nan 0.000 0.527 201 D N 0.704 120.903 120.400 -0.336 0.000 2.411 201 D HA 0.110 4.750 4.640 0.000 0.000 0.251 201 D C 1.368 177.529 176.300 -0.232 0.000 1.201 201 D CA -0.777 53.056 54.000 -0.279 0.000 0.996 201 D CB 1.079 41.786 40.800 -0.155 0.000 1.101 201 D HN 0.735 nan 8.370 nan 0.000 0.504 202 K N -0.676 119.636 120.400 -0.148 0.000 2.071 202 K HA -0.265 4.055 4.320 0.000 0.000 0.217 202 K C 0.231 176.876 176.600 0.076 0.000 1.054 202 K CA 2.093 58.353 56.287 -0.044 0.000 0.937 202 K CB -0.189 32.292 32.500 -0.031 0.000 0.719 202 K HN 0.420 nan 8.250 nan 0.000 0.454 203 D N -1.237 119.205 120.400 0.070 0.000 2.388 203 D HA 0.065 4.705 4.640 0.000 0.000 0.221 203 D C -0.633 175.826 176.300 0.265 0.000 1.133 203 D CA -0.024 54.072 54.000 0.160 0.000 0.831 203 D CB 0.168 41.002 40.800 0.058 0.000 0.962 203 D HN 0.271 nan 8.370 nan 0.000 0.502 204 Y N -0.806 119.468 120.300 -0.043 0.000 4.177 204 Y HA -0.307 4.244 4.550 0.000 0.000 0.227 204 Y C 1.123 176.951 175.900 -0.120 0.000 1.154 204 Y CA 0.214 58.213 58.100 -0.167 0.000 1.887 204 Y CB -2.917 35.368 38.460 -0.292 0.000 1.594 204 Y HN 0.163 nan 8.280 nan 0.000 0.668 205 N N 0.173 118.894 118.700 0.034 0.000 2.396 205 N HA -0.057 4.683 4.740 0.000 0.000 0.180 205 N C -0.063 175.453 175.510 0.009 0.000 1.028 205 N CA 1.069 54.144 53.050 0.041 0.000 0.893 205 N CB -0.000 38.500 38.487 0.022 0.000 0.967 205 N HN 0.469 nan 8.380 nan 0.000 0.440 206 N N -0.488 118.177 118.700 -0.057 0.000 2.295 206 N HA 0.501 5.241 4.740 0.000 0.000 0.293 206 N C -1.800 173.619 175.510 -0.152 0.000 1.040 206 N CA -0.507 52.495 53.050 -0.080 0.000 0.840 206 N CB 2.849 41.293 38.487 -0.071 0.000 1.468 206 N HN -0.257 nan 8.380 nan 0.000 0.478 207 V N 1.547 121.372 119.914 -0.148 0.000 2.808 207 V HA 0.416 4.536 4.120 0.000 0.000 0.308 207 V C -0.950 175.098 176.094 -0.077 0.000 1.099 207 V CA -0.863 61.333 62.300 -0.173 0.000 0.920 207 V CB 2.111 33.719 31.823 -0.358 0.000 1.014 207 V HN 0.683 nan 8.190 nan 0.000 0.425 208 N N 3.036 121.711 118.700 -0.041 0.000 2.444 208 N HA 0.617 5.357 4.740 0.000 0.000 0.262 208 N C -1.265 174.295 175.510 0.082 0.000 0.974 208 N CA -0.304 52.763 53.050 0.027 0.000 0.933 208 N CB 1.284 39.783 38.487 0.020 0.000 1.137 208 N HN 0.606 nan 8.380 nan 0.000 0.498 209 L N 3.759 125.084 121.223 0.171 0.000 2.334 209 L HA 0.523 4.863 4.340 0.000 0.000 0.276 209 L C -0.943 176.170 176.870 0.406 0.000 1.014 209 L CA -0.474 54.510 54.840 0.240 0.000 0.815 209 L CB 1.200 43.397 42.059 0.230 0.000 1.268 209 L HN 0.704 nan 8.230 nan 0.000 0.428 210 H N 2.971 122.098 119.070 0.095 0.000 2.747 210 H HA 0.548 5.104 4.556 0.000 0.000 0.371 210 H C -1.300 174.096 175.328 0.113 0.000 1.161 210 H CA -0.919 55.176 56.048 0.079 0.000 1.167 210 H CB 2.644 32.447 29.762 0.069 0.000 1.732 210 H HN 0.535 nan 8.280 nan 0.000 0.544 211 E N 1.358 121.685 120.200 0.212 0.000 2.343 211 E HA 0.170 4.520 4.350 0.000 0.000 0.278 211 E C -1.864 174.877 176.600 0.236 0.000 0.910 211 E CA -0.713 55.810 56.400 0.206 0.000 0.757 211 E CB 2.663 32.463 29.700 0.166 0.000 1.218 211 E HN 0.592 nan 8.360 nan 0.000 0.435 212 H N 1.543 120.688 119.070 0.126 0.000 2.717 212 H HA 0.820 5.376 4.556 0.000 0.000 0.366 212 H C -1.963 173.414 175.328 0.082 0.000 1.132 212 H CA -0.087 56.021 56.048 0.100 0.000 1.180 212 H CB 1.827 31.645 29.762 0.094 0.000 1.678 212 H HN 0.580 nan 8.280 nan 0.000 0.537 213 A N 3.780 126.510 122.820 -0.150 0.000 2.589 213 A HA 0.598 4.918 4.320 0.000 0.000 0.296 213 A C -1.471 175.948 177.584 -0.276 0.000 1.062 213 A CA -0.752 51.105 52.037 -0.300 0.000 0.686 213 A CB 1.522 20.383 19.000 -0.233 0.000 1.282 213 A HN 0.714 nan 8.150 nan 0.000 0.404 214 E N 0.303 120.321 120.200 -0.303 0.000 2.308 214 E HA 0.589 4.939 4.350 0.000 0.000 0.275 214 E C -0.505 175.968 176.600 -0.212 0.000 0.890 214 E CA -0.755 55.525 56.400 -0.200 0.000 0.754 214 E CB 2.365 31.993 29.700 -0.119 0.000 1.207 214 E HN 1.022 nan 8.360 nan 0.000 0.426 215 A N 3.439 126.051 122.820 -0.346 0.000 2.310 215 A HA 0.600 4.920 4.320 0.000 0.000 0.299 215 A C -0.591 176.935 177.584 -0.096 0.000 1.147 215 A CA -0.250 51.530 52.037 -0.429 0.000 0.818 215 A CB 0.419 18.654 19.000 -1.276 0.000 1.096 215 A HN 0.744 nan 8.150 nan 0.000 0.495 216 H N -0.549 118.514 119.070 -0.011 0.000 2.981 216 H HA 0.669 5.225 4.556 0.000 0.000 0.327 216 H C -0.499 174.983 175.328 0.256 0.000 1.342 216 H CA -0.088 56.000 56.048 0.067 0.000 1.123 216 H CB 0.732 30.497 29.762 0.005 0.000 1.851 216 H HN 0.723 nan 8.280 nan 0.000 0.531 217 S N 0.384 116.289 115.700 0.342 0.000 2.505 217 S HA 0.571 5.041 4.470 0.000 0.000 0.273 217 S C 0.862 175.707 174.600 0.407 0.000 1.123 217 S CA -0.337 58.112 58.200 0.415 0.000 1.006 217 S CB 0.248 63.618 63.200 0.282 0.000 1.243 217 S HN 0.946 nan 8.310 nan 0.000 0.498 218 G N 0.687 109.699 108.800 0.353 0.000 2.554 218 G HA2 0.353 4.313 3.960 0.000 0.000 0.238 218 G HA3 0.353 4.313 3.960 0.000 0.000 0.238 218 G C 0.180 175.113 174.900 0.055 0.000 1.259 218 G CA -0.542 44.665 45.100 0.178 0.000 0.843 218 G HN 0.626 nan 8.290 nan 0.000 0.582 219 L N 0.000 121.201 121.223 -0.037 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 219 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502