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 2zkr_1_r DATA FIRST_RESID 2 DATA SEQUENCE VRYSLDPENP TKSCKSRGSN LRVHFKNTRE TAQAIKGMHI RKATKYLKDV DATA SEQUENCE TLQKQCVPFR RYNGGVGRCA QAKQWGWTQG RWPKKSAEFL LHMLKNAESN DATA SEQUENCE AELKGLDVDS LVIEHIQVNX APKMRRRTYR AHGRINPYMS SXCHIEMILT DATA SEQUENCE EK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.025 176.094 -0.115 0.000 1.182 2 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 2 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 3 R N -0.834 119.593 120.500 -0.122 0.000 2.912 3 R HA 0.589 4.929 4.340 0.000 0.000 0.262 3 R C -1.526 174.661 176.300 -0.188 0.000 1.057 3 R CA -0.702 55.302 56.100 -0.159 0.000 0.981 3 R CB 1.646 31.932 30.300 -0.023 0.000 1.201 3 R HN 0.848 nan 8.270 nan 0.000 0.484 4 Y N 0.457 120.775 120.300 0.030 0.000 2.632 4 Y HA -0.121 4.429 4.550 0.000 0.000 0.329 4 Y C 1.937 177.827 175.900 -0.016 0.000 1.174 4 Y CA 0.728 58.840 58.100 0.020 0.000 1.469 4 Y CB 0.514 38.973 38.460 -0.002 0.000 1.242 4 Y HN 0.618 nan 8.280 nan 0.000 0.540 5 S N 3.355 119.108 115.700 0.089 0.000 2.383 5 S HA -0.053 4.417 4.470 0.000 0.000 0.227 5 S C 0.467 175.030 174.600 -0.062 0.000 1.026 5 S CA 0.598 58.812 58.200 0.023 0.000 0.981 5 S CB -0.036 63.212 63.200 0.081 0.000 0.818 5 S HN 0.498 nan 8.310 nan 0.000 0.472 6 L N 1.916 123.021 121.223 -0.197 0.000 2.342 6 L HA 0.514 4.854 4.340 0.000 0.000 0.271 6 L C -0.719 176.082 176.870 -0.115 0.000 1.008 6 L CA -0.496 54.218 54.840 -0.211 0.000 0.818 6 L CB 1.633 43.455 42.059 -0.394 0.000 1.296 6 L HN 0.151 nan 8.230 nan 0.000 0.427 7 D N 3.469 123.821 120.400 -0.080 0.000 2.371 7 D HA 0.293 4.933 4.640 0.000 0.000 0.242 7 D C -2.184 174.061 176.300 -0.090 0.000 1.218 7 D CA -0.843 53.119 54.000 -0.062 0.000 0.945 7 D CB 0.587 41.361 40.800 -0.044 0.000 1.137 7 D HN 0.356 nan 8.370 nan 0.000 0.464 8 P HA 0.077 nan 4.420 nan 0.000 0.277 8 P C 0.516 177.774 177.300 -0.070 0.000 1.240 8 P CA -0.146 62.891 63.100 -0.105 0.000 0.798 8 P CB 0.850 32.474 31.700 -0.126 0.000 0.979 9 E N 2.648 122.813 120.200 -0.059 0.000 2.077 9 E HA -0.174 4.176 4.350 0.000 0.000 0.193 9 E C -0.230 176.346 176.600 -0.041 0.000 0.989 9 E CA 1.616 57.990 56.400 -0.043 0.000 0.800 9 E CB -0.223 29.456 29.700 -0.034 0.000 0.746 9 E HN 0.681 nan 8.360 nan 0.000 0.452 10 N N -4.065 114.607 118.700 -0.046 0.000 3.217 10 N HA 0.161 4.901 4.740 0.000 0.000 0.236 10 N C -2.705 172.776 175.510 -0.049 0.000 1.136 10 N CA -1.040 51.985 53.050 -0.042 0.000 0.997 10 N CB 1.235 39.704 38.487 -0.030 0.000 1.658 10 N HN -0.331 nan 8.380 nan 0.000 0.527 11 P HA -0.137 nan 4.420 nan 0.000 0.221 11 P C 1.253 178.530 177.300 -0.039 0.000 1.150 11 P CA 1.645 64.713 63.100 -0.054 0.000 0.800 11 P CB 0.018 31.687 31.700 -0.051 0.000 0.787 12 T N -2.015 112.522 114.554 -0.029 0.000 2.708 12 T HA -0.124 4.226 4.350 0.000 0.000 0.266 12 T C 1.704 176.391 174.700 -0.020 0.000 1.037 12 T CA 1.207 63.294 62.100 -0.021 0.000 1.146 12 T CB -0.796 68.062 68.868 -0.017 0.000 0.865 12 T HN 0.109 nan 8.240 nan 0.000 0.435 13 K N 1.038 121.424 120.400 -0.023 0.000 2.366 13 K HA 0.228 4.548 4.320 0.000 0.000 0.198 13 K C 0.485 177.071 176.600 -0.023 0.000 1.044 13 K CA 0.168 56.444 56.287 -0.020 0.000 0.973 13 K CB 0.224 32.712 32.500 -0.019 0.000 0.767 13 K HN 0.256 nan 8.250 nan 0.000 0.475 14 S N -0.570 115.109 115.700 -0.034 0.000 2.638 14 S HA 0.410 4.880 4.470 0.000 0.000 0.302 14 S C -1.143 173.431 174.600 -0.043 0.000 1.096 14 S CA -0.987 57.189 58.200 -0.040 0.000 0.953 14 S CB 2.363 65.525 63.200 -0.062 0.000 1.107 14 S HN 0.233 nan 8.310 nan 0.000 0.503 15 C N 2.332 121.611 119.300 -0.035 0.000 2.563 15 C HA 0.805 5.265 4.460 0.000 0.000 0.314 15 C C -1.316 173.657 174.990 -0.028 0.000 1.199 15 C CA -0.608 58.394 59.018 -0.026 0.000 1.564 15 C CB 0.687 28.427 27.740 -0.000 0.000 2.173 15 C HN 0.799 nan 8.230 nan 0.000 0.485 16 K N 2.840 123.223 120.400 -0.028 0.000 2.352 16 K HA 0.855 5.175 4.320 0.000 0.000 0.240 16 K C -0.976 175.688 176.600 0.105 0.000 1.017 16 K CA -0.467 55.823 56.287 0.005 0.000 0.851 16 K CB 2.018 34.423 32.500 -0.158 0.000 1.261 16 K HN 0.785 nan 8.250 nan 0.000 0.451 17 S N 0.137 115.961 115.700 0.207 0.000 2.578 17 S HA 0.576 5.046 4.470 0.000 0.000 0.272 17 S C -1.356 173.366 174.600 0.205 0.000 1.145 17 S CA -0.872 57.436 58.200 0.180 0.000 0.835 17 S CB 2.324 65.596 63.200 0.120 0.000 1.104 17 S HN 0.524 nan 8.310 nan 0.000 0.458 18 R N -0.328 120.255 120.500 0.138 0.000 2.680 18 R HA 0.666 5.006 4.340 0.000 0.000 0.269 18 R C -0.595 175.742 176.300 0.062 0.000 1.026 18 R CA -0.903 55.250 56.100 0.090 0.000 0.889 18 R CB 2.017 32.335 30.300 0.030 0.000 1.241 18 R HN 0.738 nan 8.270 nan 0.000 0.463 19 G N 0.190 109.014 108.800 0.041 0.000 2.432 19 G HA2 0.577 4.537 3.960 0.000 0.000 0.331 19 G HA3 0.577 4.537 3.960 0.000 0.000 0.331 19 G C -0.983 173.861 174.900 -0.094 0.000 1.170 19 G CA -0.364 44.743 45.100 0.012 0.000 0.943 19 G HN 0.339 nan 8.290 nan 0.000 0.483 20 S N 0.640 116.234 115.700 -0.177 0.000 2.538 20 S HA 0.396 4.866 4.470 0.000 0.000 0.288 20 S C 0.047 174.362 174.600 -0.475 0.000 1.108 20 S CA -0.757 57.177 58.200 -0.443 0.000 0.971 20 S CB 1.491 64.549 63.200 -0.237 0.000 1.041 20 S HN 0.670 nan 8.310 nan 0.000 0.483 21 N N 1.065 119.250 118.700 -0.857 0.000 2.716 21 N HA -0.155 4.585 4.740 0.000 0.000 0.250 21 N C -1.097 174.291 175.510 -0.203 0.000 1.033 21 N CA 0.440 53.278 53.050 -0.352 0.000 0.727 21 N CB -1.204 37.191 38.487 -0.153 0.000 0.950 21 N HN 0.400 nan 8.380 nan 0.000 0.541 22 L N 0.398 121.493 121.223 -0.213 0.000 2.367 22 L HA 0.203 4.543 4.340 0.000 0.000 0.275 22 L C 1.034 177.747 176.870 -0.261 0.000 1.129 22 L CA 0.194 54.896 54.840 -0.230 0.000 0.839 22 L CB 0.473 42.345 42.059 -0.313 0.000 1.133 22 L HN -0.067 nan 8.230 nan 0.000 0.453 23 R N 3.071 123.403 120.500 -0.281 0.000 2.408 23 R HA 0.537 4.877 4.340 0.000 0.000 0.308 23 R C -0.747 175.326 176.300 -0.379 0.000 1.210 23 R CA -0.259 55.697 56.100 -0.239 0.000 1.115 23 R CB 0.201 30.410 30.300 -0.151 0.000 1.127 23 R HN 0.522 nan 8.270 nan 0.000 0.523 24 V N -2.358 117.328 119.914 -0.379 0.000 3.232 24 V HA 0.466 4.586 4.120 0.000 0.000 0.303 24 V C -0.597 175.300 176.094 -0.328 0.000 1.311 24 V CA -1.432 60.582 62.300 -0.477 0.000 1.061 24 V CB 1.722 33.216 31.823 -0.549 0.000 1.085 24 V HN 0.704 nan 8.190 nan 0.000 0.447 25 H N 1.361 120.404 119.070 -0.045 0.000 3.004 25 H HA 0.281 4.837 4.556 0.000 0.000 0.316 25 H C 0.304 175.654 175.328 0.037 0.000 1.014 25 H CA 0.783 56.838 56.048 0.013 0.000 1.454 25 H CB 0.430 30.206 29.762 0.023 0.000 1.472 25 H HN 0.691 nan 8.280 nan 0.000 0.571 26 F N 3.239 123.211 119.950 0.037 0.000 2.206 26 F HA -0.095 4.432 4.527 0.000 0.000 0.298 26 F C 1.644 177.471 175.800 0.044 0.000 1.090 26 F CA 1.316 59.324 58.000 0.015 0.000 1.323 26 F CB 0.030 39.025 39.000 -0.008 0.000 1.028 26 F HN 0.380 nan 8.300 nan 0.000 0.492 27 K N 0.220 120.645 120.400 0.042 0.000 2.057 27 K HA -0.172 4.148 4.320 0.000 0.000 0.207 27 K C 1.861 178.435 176.600 -0.044 0.000 1.049 27 K CA 1.816 58.100 56.287 -0.005 0.000 0.931 27 K CB -0.455 32.072 32.500 0.045 0.000 0.714 27 K HN 0.417 nan 8.250 nan 0.000 0.440 28 N N -0.042 118.670 118.700 0.021 0.000 2.244 28 N HA -0.102 4.638 4.740 0.000 0.000 0.183 28 N C 1.458 176.900 175.510 -0.113 0.000 1.016 28 N CA 1.267 54.305 53.050 -0.021 0.000 0.866 28 N CB -0.008 38.545 38.487 0.110 0.000 0.980 28 N HN 0.180 nan 8.380 nan 0.000 0.430 29 T N 1.155 115.624 114.554 -0.141 0.000 2.821 29 T HA -0.005 4.345 4.350 0.000 0.000 0.267 29 T C 1.856 176.403 174.700 -0.254 0.000 1.046 29 T CA 0.683 62.681 62.100 -0.171 0.000 1.139 29 T CB 0.033 68.799 68.868 -0.171 0.000 0.871 29 T HN 0.165 nan 8.240 nan 0.000 0.454 30 R N 1.585 121.852 120.500 -0.389 0.000 2.081 30 R HA -0.073 4.267 4.340 0.000 0.000 0.235 30 R C 2.599 178.750 176.300 -0.250 0.000 1.131 30 R CA 1.342 57.239 56.100 -0.337 0.000 0.960 30 R CB -0.555 29.542 30.300 -0.339 0.000 0.856 30 R HN 0.710 nan 8.270 nan 0.000 0.436 31 E N 0.116 120.154 120.200 -0.271 0.000 2.106 31 E HA -0.116 4.234 4.350 0.000 0.000 0.192 31 E C 1.407 177.863 176.600 -0.239 0.000 0.984 31 E CA 1.453 57.662 56.400 -0.319 0.000 0.806 31 E CB -0.510 28.846 29.700 -0.573 0.000 0.750 31 E HN 0.106 nan 8.360 nan 0.000 0.458 32 T N 1.513 115.962 114.554 -0.175 0.000 2.777 32 T HA -0.006 4.344 4.350 0.000 0.000 0.266 32 T C 2.075 176.725 174.700 -0.084 0.000 1.040 32 T CA 1.683 63.740 62.100 -0.072 0.000 1.141 32 T CB -0.317 68.550 68.868 -0.001 0.000 0.868 32 T HN 0.421 nan 8.240 nan 0.000 0.444 33 A N 1.239 123.992 122.820 -0.112 0.000 1.877 33 A HA -0.191 4.129 4.320 0.000 0.000 0.216 33 A C 2.269 179.770 177.584 -0.139 0.000 1.186 33 A CA 1.947 53.915 52.037 -0.115 0.000 0.620 33 A CB -0.801 18.117 19.000 -0.136 0.000 0.822 33 A HN 0.545 nan 8.150 nan 0.000 0.443 34 Q N -0.730 118.972 119.800 -0.163 0.000 2.124 34 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 34 Q C 2.173 178.067 176.000 -0.176 0.000 0.977 34 Q CA 1.511 57.212 55.803 -0.170 0.000 0.850 34 Q CB -0.330 28.295 28.738 -0.189 0.000 0.901 34 Q HN 0.635 nan 8.270 nan 0.000 0.429 35 A N 1.085 123.794 122.820 -0.185 0.000 1.873 35 A HA -0.166 4.154 4.320 0.000 0.000 0.215 35 A C 1.994 179.422 177.584 -0.259 0.000 1.186 35 A CA 1.538 53.437 52.037 -0.231 0.000 0.616 35 A CB -0.854 17.997 19.000 -0.247 0.000 0.823 35 A HN 0.650 nan 8.150 nan 0.000 0.442 36 I N -2.271 118.184 120.570 -0.191 0.000 2.546 36 I HA 0.037 4.207 4.170 0.000 0.000 0.255 36 I C 1.057 177.096 176.117 -0.129 0.000 1.163 36 I CA 0.588 61.796 61.300 -0.153 0.000 1.457 36 I CB -0.419 37.547 38.000 -0.057 0.000 1.092 36 I HN 0.120 nan 8.210 nan 0.000 0.434 37 K N 2.261 122.584 120.400 -0.128 0.000 2.530 37 K HA 0.077 4.397 4.320 0.000 0.000 0.280 37 K C 1.150 177.677 176.600 -0.122 0.000 1.004 37 K CA 1.291 57.508 56.287 -0.116 0.000 1.071 37 K CB -0.018 32.409 32.500 -0.122 0.000 0.876 37 K HN 0.630 nan 8.250 nan 0.000 0.487 38 G N 3.141 111.874 108.800 -0.112 0.000 2.241 38 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 38 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 38 G C 0.226 175.019 174.900 -0.178 0.000 0.998 38 G CA 0.234 45.254 45.100 -0.133 0.000 0.621 38 G HN 0.551 nan 8.290 nan 0.000 0.519 39 M N 0.624 120.136 119.600 -0.147 0.000 2.197 39 M HA 0.485 4.965 4.480 0.000 0.000 0.305 39 M C 0.744 176.960 176.300 -0.140 0.000 1.162 39 M CA -0.571 54.650 55.300 -0.131 0.000 1.099 39 M CB 0.439 33.008 32.600 -0.052 0.000 1.430 39 M HN 0.283 nan 8.290 nan 0.000 0.481 40 H N 0.891 119.950 119.070 -0.019 0.000 2.615 40 H HA 0.043 4.599 4.556 0.000 0.000 0.363 40 H C 1.236 176.567 175.328 0.004 0.000 1.148 40 H CA -0.406 55.639 56.048 -0.005 0.000 1.401 40 H CB 0.527 30.288 29.762 -0.002 0.000 1.461 40 H HN 0.533 nan 8.280 nan 0.000 0.588 41 I N 0.090 120.738 120.570 0.130 0.000 2.208 41 I HA -0.208 3.962 4.170 0.000 0.000 0.245 41 I C 2.120 178.290 176.117 0.088 0.000 1.097 41 I CA 1.619 62.970 61.300 0.085 0.000 1.363 41 I CB -0.872 37.165 38.000 0.062 0.000 1.051 41 I HN 0.587 nan 8.210 nan 0.000 0.413 42 R N 1.421 121.974 120.500 0.089 0.000 2.105 42 R HA -0.231 4.109 4.340 0.000 0.000 0.239 42 R C 2.360 178.702 176.300 0.071 0.000 1.135 42 R CA 1.992 58.126 56.100 0.057 0.000 0.967 42 R CB -0.150 30.163 30.300 0.021 0.000 0.861 42 R HN 0.314 nan 8.270 nan 0.000 0.442 43 K N 0.455 120.916 120.400 0.101 0.000 2.057 43 K HA -0.047 4.273 4.320 0.000 0.000 0.207 43 K C 1.760 178.437 176.600 0.130 0.000 1.049 43 K CA 1.731 58.085 56.287 0.112 0.000 0.931 43 K CB -0.387 32.204 32.500 0.151 0.000 0.714 43 K HN 0.251 nan 8.250 nan 0.000 0.440 44 A N -0.207 122.681 122.820 0.115 0.000 1.902 44 A HA -0.152 4.168 4.320 0.000 0.000 0.217 44 A C 2.263 179.942 177.584 0.158 0.000 1.181 44 A CA 2.302 54.417 52.037 0.130 0.000 0.623 44 A CB -1.201 17.851 19.000 0.085 0.000 0.818 44 A HN 0.462 nan 8.150 nan 0.000 0.443 45 T N -0.150 114.467 114.554 0.106 0.000 2.708 45 T HA -0.143 4.207 4.350 0.000 0.000 0.266 45 T C 2.081 176.829 174.700 0.079 0.000 1.037 45 T CA 1.543 63.690 62.100 0.079 0.000 1.146 45 T CB -0.171 68.725 68.868 0.047 0.000 0.865 45 T HN 0.394 nan 8.240 nan 0.000 0.435 46 K N 0.571 121.024 120.400 0.089 0.000 2.057 46 K HA -0.119 4.201 4.320 0.000 0.000 0.207 46 K C 2.115 178.771 176.600 0.093 0.000 1.049 46 K CA 1.389 57.721 56.287 0.075 0.000 0.931 46 K CB -0.671 31.877 32.500 0.079 0.000 0.714 46 K HN 0.485 nan 8.250 nan 0.000 0.440 47 Y N 1.474 121.800 120.300 0.043 0.000 2.181 47 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 47 Y C 2.035 177.970 175.900 0.058 0.000 1.146 47 Y CA 1.599 59.731 58.100 0.053 0.000 1.164 47 Y CB -0.276 38.215 38.460 0.050 0.000 0.982 47 Y HN -0.026 nan 8.280 nan 0.000 0.515 48 L N -0.064 121.178 121.223 0.032 0.000 2.093 48 L HA -0.211 4.129 4.340 0.000 0.000 0.208 48 L C 2.350 179.174 176.870 -0.077 0.000 1.085 48 L CA 1.584 56.409 54.840 -0.025 0.000 0.755 48 L CB -0.543 41.570 42.059 0.091 0.000 0.904 48 L HN 0.138 nan 8.230 nan 0.000 0.435 49 K N -0.079 120.293 120.400 -0.047 0.000 2.097 49 K HA -0.156 4.164 4.320 0.000 0.000 0.206 49 K C 1.696 178.246 176.600 -0.083 0.000 1.049 49 K CA 1.329 57.590 56.287 -0.044 0.000 0.933 49 K CB -0.108 32.377 32.500 -0.024 0.000 0.717 49 K HN 0.236 nan 8.250 nan 0.000 0.442 50 D N 0.391 120.709 120.400 -0.136 0.000 2.117 50 D HA -0.129 4.511 4.640 0.000 0.000 0.197 50 D C 1.938 178.130 176.300 -0.180 0.000 0.987 50 D CA 0.946 54.854 54.000 -0.153 0.000 0.829 50 D CB -0.212 40.477 40.800 -0.185 0.000 0.961 50 D HN -0.066 nan 8.370 nan 0.000 0.460 51 V N 1.340 121.095 119.914 -0.266 0.000 2.295 51 V HA -0.246 3.874 4.120 0.000 0.000 0.246 51 V C 2.769 178.852 176.094 -0.017 0.000 1.049 51 V CA 2.254 64.471 62.300 -0.139 0.000 1.024 51 V CB -1.161 30.585 31.823 -0.129 0.000 0.648 51 V HN 0.376 nan 8.190 nan 0.000 0.447 52 T N -1.156 113.388 114.554 -0.017 0.000 2.833 52 T HA -0.208 4.142 4.350 0.000 0.000 0.269 52 T C 1.940 176.606 174.700 -0.057 0.000 1.054 52 T CA 1.722 63.832 62.100 0.016 0.000 1.135 52 T CB -0.518 68.363 68.868 0.023 0.000 0.869 52 T HN 0.392 nan 8.240 nan 0.000 0.466 53 L N 0.339 121.510 121.223 -0.086 0.000 2.201 53 L HA -0.059 4.281 4.340 0.000 0.000 0.212 53 L C 2.140 178.898 176.870 -0.186 0.000 1.105 53 L CA 1.984 56.757 54.840 -0.112 0.000 0.775 53 L CB -0.385 41.621 42.059 -0.089 0.000 0.913 53 L HN 0.649 nan 8.230 nan 0.000 0.440 54 Q N -1.364 118.303 119.800 -0.223 0.000 2.393 54 Q HA -0.277 4.063 4.340 0.000 0.000 0.211 54 Q C 1.138 177.015 176.000 -0.206 0.000 0.653 54 Q CA 0.913 56.500 55.803 -0.359 0.000 1.331 54 Q CB -0.883 27.473 28.738 -0.636 0.000 1.349 54 Q HN 0.336 nan 8.270 nan 0.000 0.824 55 K N 0.459 120.785 120.400 -0.124 0.000 2.062 55 K HA 0.004 4.324 4.320 0.000 0.000 0.205 55 K C 0.234 176.824 176.600 -0.017 0.000 1.051 55 K CA 1.419 57.665 56.287 -0.068 0.000 0.941 55 K CB 0.266 32.735 32.500 -0.052 0.000 0.719 55 K HN 0.352 nan 8.250 nan 0.000 0.440 56 Q N -0.114 119.673 119.800 -0.022 0.000 2.365 56 Q HA 0.239 4.579 4.340 0.000 0.000 0.269 56 Q C -0.759 175.314 176.000 0.122 0.000 1.061 56 Q CA -0.487 55.348 55.803 0.053 0.000 0.816 56 Q CB 2.073 30.808 28.738 -0.005 0.000 1.325 56 Q HN 0.097 nan 8.270 nan 0.000 0.446 57 C N 0.883 120.331 119.300 0.248 0.000 2.351 57 C HA 0.660 5.120 4.460 0.000 0.000 0.359 57 C C 0.339 175.560 174.990 0.384 0.000 1.193 57 C CA -0.588 58.635 59.018 0.341 0.000 2.270 57 C CB 1.216 29.169 27.740 0.354 0.000 2.369 57 C HN 0.526 nan 8.230 nan 0.000 0.553 58 V N 3.766 123.916 119.914 0.394 0.000 2.398 58 V HA 0.301 4.421 4.120 0.000 0.000 0.286 58 V C -2.241 173.999 176.094 0.244 0.000 1.026 58 V CA -1.393 61.085 62.300 0.296 0.000 0.868 58 V CB 1.355 33.259 31.823 0.135 0.000 0.982 58 V HN 0.732 nan 8.190 nan 0.000 0.443 59 P HA 0.183 nan 4.420 nan 0.000 0.271 59 P C -0.803 176.501 177.300 0.008 0.000 1.220 59 P CA 0.100 63.320 63.100 0.200 0.000 0.768 59 P CB 0.134 31.906 31.700 0.120 0.000 0.848 60 F N 3.439 123.455 119.950 0.110 0.000 2.300 60 F HA 0.346 4.873 4.527 0.000 0.000 0.364 60 F C 1.636 177.447 175.800 0.017 0.000 1.090 60 F CA -0.157 57.879 58.000 0.059 0.000 1.200 60 F CB 0.473 39.551 39.000 0.131 0.000 1.493 60 F HN 0.208 nan 8.300 nan 0.000 0.518 61 R N 0.656 120.961 120.500 -0.325 0.000 2.055 61 R HA 0.022 4.362 4.340 0.000 0.000 0.226 61 R C 2.096 178.261 176.300 -0.225 0.000 1.135 61 R CA 0.805 56.461 56.100 -0.739 0.000 0.959 61 R CB 0.095 29.730 30.300 -1.108 0.000 0.854 61 R HN 0.352 nan 8.270 nan 0.000 0.431 62 R N 0.231 120.579 120.500 -0.253 0.000 2.055 62 R HA -0.025 4.315 4.340 0.000 0.000 0.228 62 R C 0.437 176.514 176.300 -0.371 0.000 1.143 62 R CA 1.236 57.119 56.100 -0.362 0.000 0.945 62 R CB -0.349 29.620 30.300 -0.553 0.000 0.841 62 R HN 0.206 nan 8.270 nan 0.000 0.429 63 Y N 2.335 122.710 120.300 0.126 0.000 2.841 63 Y HA 0.181 4.731 4.550 0.000 0.000 0.329 63 Y C 0.342 176.380 175.900 0.230 0.000 1.062 63 Y CA -1.045 57.150 58.100 0.159 0.000 1.281 63 Y CB 0.085 38.630 38.460 0.141 0.000 1.147 63 Y HN 0.186 nan 8.280 nan 0.000 0.521 64 N N 0.300 119.176 118.700 0.294 0.000 2.480 64 N HA 0.178 4.918 4.740 0.000 0.000 0.281 64 N C 0.185 175.777 175.510 0.137 0.000 1.381 64 N CA -0.254 52.941 53.050 0.243 0.000 0.903 64 N CB 0.584 39.286 38.487 0.359 0.000 1.274 64 N HN 0.555 nan 8.380 nan 0.000 0.505 65 G N -0.552 108.327 108.800 0.132 0.000 2.358 65 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 65 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 65 G C 1.070 175.980 174.900 0.017 0.000 1.215 65 G CA -0.020 45.127 45.100 0.078 0.000 0.910 65 G HN 0.610 nan 8.290 nan 0.000 0.467 66 G N 0.786 109.583 108.800 -0.004 0.000 2.155 66 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 66 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 66 G C 0.408 175.262 174.900 -0.075 0.000 0.983 66 G CA 0.311 45.389 45.100 -0.036 0.000 0.676 66 G HN 1.151 nan 8.290 nan 0.000 0.528 67 V N 1.064 120.929 119.914 -0.081 0.000 2.530 67 V HA 0.586 4.706 4.120 0.000 0.000 0.282 67 V C 1.456 177.482 176.094 -0.114 0.000 1.048 67 V CA 0.123 62.329 62.300 -0.156 0.000 0.997 67 V CB 1.256 32.965 31.823 -0.191 0.000 0.987 67 V HN 0.674 nan 8.190 nan 0.000 0.477 68 G N 4.932 113.652 108.800 -0.133 0.000 2.527 68 G HA2 0.350 4.310 3.960 0.000 0.000 0.248 68 G HA3 0.350 4.310 3.960 0.000 0.000 0.248 68 G C 0.247 175.110 174.900 -0.061 0.000 1.231 68 G CA -0.692 44.357 45.100 -0.084 0.000 0.838 68 G HN 0.795 nan 8.290 nan 0.000 0.570 69 R N 0.590 121.064 120.500 -0.043 0.000 2.489 69 R HA 0.077 4.417 4.340 0.000 0.000 0.287 69 R C -0.393 175.912 176.300 0.008 0.000 1.053 69 R CA -0.585 55.497 56.100 -0.030 0.000 1.036 69 R CB -0.210 30.063 30.300 -0.045 0.000 0.966 69 R HN 0.293 nan 8.270 nan 0.000 0.432 70 C N 3.655 122.984 119.300 0.047 0.000 2.349 70 C HA 0.486 4.946 4.460 0.000 0.000 0.348 70 C C 0.823 175.848 174.990 0.057 0.000 1.223 70 C CA -0.375 58.693 59.018 0.084 0.000 1.746 70 C CB -1.075 26.754 27.740 0.149 0.000 2.360 70 C HN 0.799 nan 8.230 nan 0.000 0.533 71 A N 7.456 130.301 122.820 0.041 0.000 2.785 71 A HA 0.485 4.805 4.320 0.000 0.000 0.294 71 A C 0.032 177.629 177.584 0.022 0.000 1.597 71 A CA 0.447 52.495 52.037 0.018 0.000 1.283 71 A CB -0.164 18.842 19.000 0.010 0.000 1.088 71 A HN 0.925 nan 8.150 nan 0.000 0.568 72 Q N 0.081 119.891 119.800 0.016 0.000 2.468 72 Q HA 0.332 4.672 4.340 0.000 0.000 0.263 72 Q C 0.389 176.374 176.000 -0.026 0.000 0.979 72 Q CA 0.076 55.882 55.803 0.005 0.000 0.932 72 Q CB 1.690 30.453 28.738 0.041 0.000 1.462 72 Q HN 0.640 nan 8.270 nan 0.000 0.403 73 A N 1.691 124.462 122.820 -0.082 0.000 2.067 73 A HA -0.181 4.139 4.320 0.000 0.000 0.219 73 A C 1.580 179.017 177.584 -0.244 0.000 1.158 73 A CA 1.540 53.475 52.037 -0.172 0.000 0.661 73 A CB -0.023 18.840 19.000 -0.230 0.000 0.801 73 A HN 0.592 nan 8.150 nan 0.000 0.452 74 K N 0.281 120.604 120.400 -0.128 0.000 2.074 74 K HA -0.137 4.183 4.320 0.000 0.000 0.209 74 K C 0.623 177.250 176.600 0.045 0.000 1.048 74 K CA 1.071 57.322 56.287 -0.060 0.000 0.926 74 K CB -0.391 32.161 32.500 0.086 0.000 0.713 74 K HN 0.536 nan 8.250 nan 0.000 0.444 75 Q N -0.260 119.609 119.800 0.115 0.000 2.286 75 Q HA 0.071 4.411 4.340 0.000 0.000 0.267 75 Q C -1.039 175.089 176.000 0.214 0.000 1.028 75 Q CA 0.370 56.320 55.803 0.245 0.000 0.901 75 Q CB 0.286 29.190 28.738 0.277 0.000 1.183 75 Q HN 0.131 nan 8.270 nan 0.000 0.392 76 W N 1.831 123.217 121.300 0.144 0.000 2.335 76 W HA 0.474 5.134 4.660 0.000 0.000 0.307 76 W C 1.237 177.845 176.519 0.149 0.000 1.117 76 W CA -0.168 57.246 57.345 0.115 0.000 1.228 76 W CB 1.086 30.592 29.460 0.077 0.000 1.240 76 W HN 0.876 nan 8.180 nan 0.000 0.468 77 G N 1.656 110.657 108.800 0.335 0.000 2.189 77 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 77 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 77 G C -0.334 174.787 174.900 0.367 0.000 0.975 77 G CA 0.188 45.462 45.100 0.290 0.000 0.644 77 G HN 0.578 nan 8.290 nan 0.000 0.537 78 W N -0.580 120.786 121.300 0.110 0.000 3.107 78 W HA 0.510 5.170 4.660 0.000 0.000 0.331 78 W C 0.840 177.407 176.519 0.079 0.000 1.204 78 W CA 0.121 57.519 57.345 0.087 0.000 1.184 78 W CB 1.116 30.634 29.460 0.096 0.000 1.421 78 W HN -0.031 nan 8.180 nan 0.000 0.544 79 T N 1.569 115.802 114.554 -0.535 0.000 2.735 79 T HA -0.083 4.267 4.350 0.000 0.000 0.256 79 T C 0.469 175.109 174.700 -0.100 0.000 1.042 79 T CA 1.036 62.938 62.100 -0.330 0.000 1.147 79 T CB -0.102 68.492 68.868 -0.457 0.000 0.865 79 T HN 0.190 nan 8.240 nan 0.000 0.421 80 Q N 0.837 120.599 119.800 -0.063 0.000 2.259 80 Q HA 0.655 4.995 4.340 0.000 0.000 0.249 80 Q C 0.119 176.385 176.000 0.443 0.000 0.914 80 Q CA -0.240 55.680 55.803 0.194 0.000 0.904 80 Q CB 1.449 30.325 28.738 0.230 0.000 1.213 80 Q HN 0.494 nan 8.270 nan 0.000 0.428 81 G N 0.786 109.762 108.800 0.294 0.000 2.601 81 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 81 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 81 G C -1.051 173.970 174.900 0.202 0.000 1.456 81 G CA -0.646 44.736 45.100 0.469 0.000 0.804 81 G HN 0.404 nan 8.290 nan 0.000 0.499 82 R N -1.486 119.275 120.500 0.434 0.000 2.909 82 R HA 0.505 4.845 4.340 0.000 0.000 0.262 82 R C -1.569 174.943 176.300 0.353 0.000 1.095 82 R CA -0.894 55.236 56.100 0.050 0.000 0.965 82 R CB 1.707 31.669 30.300 -0.563 0.000 1.300 82 R HN 0.699 nan 8.270 nan 0.000 0.442 83 W N 0.833 122.254 121.300 0.201 0.000 2.319 83 W HA 0.480 5.140 4.660 0.000 0.000 0.288 83 W C -2.554 174.056 176.519 0.152 0.000 0.959 83 W CA -2.143 55.295 57.345 0.155 0.000 1.784 83 W CB 0.275 29.782 29.460 0.079 0.000 1.848 83 W HN 0.149 nan 8.180 nan 0.000 0.408 84 P HA 0.037 nan 4.420 nan 0.000 0.271 84 P C 0.682 178.132 177.300 0.250 0.000 1.380 84 P CA 0.175 63.407 63.100 0.220 0.000 0.992 84 P CB 0.828 32.648 31.700 0.200 0.000 1.230 85 K N 2.595 123.164 120.400 0.282 0.000 2.103 85 K HA -0.151 4.169 4.320 0.000 0.000 0.204 85 K C 1.774 178.517 176.600 0.238 0.000 1.052 85 K CA 0.806 57.239 56.287 0.243 0.000 0.945 85 K CB -0.179 32.461 32.500 0.234 0.000 0.722 85 K HN -0.041 nan 8.250 nan 0.000 0.443 86 K N 1.847 122.407 120.400 0.267 0.000 2.001 86 K HA -0.099 4.221 4.320 0.000 0.000 0.208 86 K C 2.278 179.119 176.600 0.403 0.000 1.048 86 K CA 2.047 58.525 56.287 0.317 0.000 0.932 86 K CB -0.386 32.278 32.500 0.273 0.000 0.715 86 K HN 0.357 nan 8.250 nan 0.000 0.437 87 S N -0.225 115.647 115.700 0.286 0.000 2.423 87 S HA -0.060 4.410 4.470 0.000 0.000 0.231 87 S C 2.163 176.929 174.600 0.278 0.000 1.014 87 S CA 0.892 59.231 58.200 0.232 0.000 0.965 87 S CB -0.445 62.840 63.200 0.142 0.000 0.785 87 S HN 0.323 nan 8.310 nan 0.000 0.495 88 A N 2.880 125.845 122.820 0.241 0.000 1.902 88 A HA -0.137 4.183 4.320 0.000 0.000 0.217 88 A C 2.226 179.935 177.584 0.208 0.000 1.181 88 A CA 1.543 53.698 52.037 0.197 0.000 0.623 88 A CB -0.853 18.240 19.000 0.154 0.000 0.818 88 A HN 0.872 nan 8.150 nan 0.000 0.443 89 E N -1.336 119.001 120.200 0.229 0.000 2.110 89 E HA -0.187 4.163 4.350 0.000 0.000 0.193 89 E C 1.625 178.354 176.600 0.214 0.000 0.988 89 E CA 1.295 57.794 56.400 0.165 0.000 0.804 89 E CB -0.572 29.184 29.700 0.093 0.000 0.745 89 E HN 0.509 nan 8.360 nan 0.000 0.458 90 F N 0.866 120.913 119.950 0.162 0.000 2.134 90 F HA -0.086 4.441 4.527 0.000 0.000 0.299 90 F C 1.987 177.873 175.800 0.144 0.000 1.097 90 F CA 0.882 58.939 58.000 0.096 0.000 1.264 90 F CB -0.260 38.737 39.000 -0.006 0.000 1.001 90 F HN 0.027 nan 8.300 nan 0.000 0.479 91 L N -0.774 120.619 121.223 0.283 0.000 2.141 91 L HA -0.189 4.151 4.340 0.000 0.000 0.209 91 L C 2.268 179.228 176.870 0.151 0.000 1.094 91 L CA 1.061 56.013 54.840 0.186 0.000 0.763 91 L CB -0.969 41.176 42.059 0.143 0.000 0.908 91 L HN 0.096 nan 8.230 nan 0.000 0.437 92 L N -1.189 120.117 121.223 0.139 0.000 2.083 92 L HA -0.228 4.112 4.340 0.000 0.000 0.209 92 L C 2.605 179.488 176.870 0.022 0.000 1.083 92 L CA 1.718 56.591 54.840 0.056 0.000 0.752 92 L CB -1.350 40.705 42.059 -0.006 0.000 0.899 92 L HN 0.352 nan 8.230 nan 0.000 0.433 93 H N -1.313 117.744 119.070 -0.022 0.000 2.353 93 H HA -0.129 4.427 4.556 0.000 0.000 0.300 93 H C 2.262 177.598 175.328 0.012 0.000 1.090 93 H CA 1.343 57.371 56.048 -0.033 0.000 1.327 93 H CB -0.012 29.701 29.762 -0.082 0.000 1.383 93 H HN 0.108 nan 8.280 nan 0.000 0.508 94 M N -0.135 119.573 119.600 0.179 0.000 2.086 94 M HA -0.136 4.344 4.480 0.000 0.000 0.261 94 M C 2.337 178.693 176.300 0.093 0.000 1.067 94 M CA 1.362 56.740 55.300 0.130 0.000 1.116 94 M CB -0.981 31.693 32.600 0.124 0.000 1.348 94 M HN 0.279 nan 8.290 nan 0.000 0.407 95 L N -0.275 120.995 121.223 0.078 0.000 2.083 95 L HA -0.215 4.125 4.340 0.000 0.000 0.209 95 L C 2.638 179.531 176.870 0.038 0.000 1.083 95 L CA 1.203 56.078 54.840 0.057 0.000 0.752 95 L CB -0.677 41.413 42.059 0.052 0.000 0.899 95 L HN 0.351 nan 8.230 nan 0.000 0.433 96 K N 0.672 121.084 120.400 0.020 0.000 2.057 96 K HA -0.251 4.069 4.320 0.000 0.000 0.207 96 K C 1.852 178.462 176.600 0.016 0.000 1.049 96 K CA 2.091 58.376 56.287 -0.004 0.000 0.931 96 K CB -0.078 32.390 32.500 -0.054 0.000 0.714 96 K HN 0.231 nan 8.250 nan 0.000 0.440 97 N N -0.483 118.241 118.700 0.039 0.000 2.142 97 N HA -0.131 4.609 4.740 0.000 0.000 0.186 97 N C 1.629 177.167 175.510 0.046 0.000 1.023 97 N CA 1.247 54.325 53.050 0.047 0.000 0.852 97 N CB -0.099 38.429 38.487 0.068 0.000 0.998 97 N HN 0.313 nan 8.380 nan 0.000 0.424 98 A N 0.819 123.672 122.820 0.054 0.000 1.902 98 A HA -0.218 4.102 4.320 0.000 0.000 0.217 98 A C 2.032 179.638 177.584 0.036 0.000 1.181 98 A CA 1.756 53.823 52.037 0.051 0.000 0.623 98 A CB -0.872 18.163 19.000 0.058 0.000 0.818 98 A HN 0.626 nan 8.150 nan 0.000 0.443 99 E N 0.712 120.931 120.200 0.032 0.000 2.058 99 E HA -0.229 4.121 4.350 0.000 0.000 0.194 99 E C 2.124 178.735 176.600 0.019 0.000 0.997 99 E CA 2.160 58.574 56.400 0.024 0.000 0.801 99 E CB -0.260 29.451 29.700 0.019 0.000 0.746 99 E HN 0.692 nan 8.360 nan 0.000 0.450 100 S N 0.362 116.073 115.700 0.018 0.000 2.356 100 S HA -0.194 4.276 4.470 0.000 0.000 0.223 100 S C 1.782 176.392 174.600 0.016 0.000 1.032 100 S CA 1.463 59.671 58.200 0.014 0.000 1.005 100 S CB -0.811 62.398 63.200 0.014 0.000 0.867 100 S HN 0.396 nan 8.310 nan 0.000 0.449 101 N N 2.202 120.915 118.700 0.022 0.000 2.120 101 N HA -0.034 4.706 4.740 0.000 0.000 0.188 101 N C 2.107 177.625 175.510 0.014 0.000 1.024 101 N CA 1.019 54.080 53.050 0.020 0.000 0.852 101 N CB -0.435 38.067 38.487 0.026 0.000 1.003 101 N HN 0.607 nan 8.380 nan 0.000 0.424 102 A N 1.440 124.269 122.820 0.015 0.000 1.902 102 A HA -0.216 4.104 4.320 0.000 0.000 0.217 102 A C 2.059 179.648 177.584 0.009 0.000 1.181 102 A CA 1.394 53.438 52.037 0.011 0.000 0.623 102 A CB -0.535 18.474 19.000 0.015 0.000 0.818 102 A HN 0.357 nan 8.150 nan 0.000 0.443 103 E N -0.145 120.061 120.200 0.010 0.000 2.106 103 E HA -0.128 4.222 4.350 0.000 0.000 0.192 103 E C 1.908 178.512 176.600 0.006 0.000 0.984 103 E CA 0.828 57.232 56.400 0.008 0.000 0.806 103 E CB -0.205 29.499 29.700 0.007 0.000 0.750 103 E HN 0.650 nan 8.360 nan 0.000 0.458 104 L N 0.430 121.658 121.223 0.007 0.000 2.079 104 L HA -0.207 4.133 4.340 0.000 0.000 0.210 104 L C 2.396 179.269 176.870 0.004 0.000 1.081 104 L CA 1.187 56.031 54.840 0.006 0.000 0.752 104 L CB -0.339 41.724 42.059 0.008 0.000 0.896 104 L HN 0.006 nan 8.230 nan 0.000 0.433 105 K N -0.036 120.366 120.400 0.004 0.000 2.211 105 K HA -0.008 4.312 4.320 0.000 0.000 0.203 105 K C 1.356 177.957 176.600 0.001 0.000 1.050 105 K CA 1.042 57.330 56.287 0.001 0.000 0.945 105 K CB -0.346 32.154 32.500 -0.001 0.000 0.732 105 K HN 0.418 nan 8.250 nan 0.000 0.451 106 G N -1.074 107.728 108.800 0.002 0.000 2.184 106 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 106 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 106 G C -0.414 174.487 174.900 0.003 0.000 0.995 106 G CA -0.309 44.793 45.100 0.002 0.000 0.651 106 G HN 0.033 nan 8.290 nan 0.000 0.511 107 L N 1.002 122.228 121.223 0.004 0.000 2.456 107 L HA 0.572 4.912 4.340 0.000 0.000 0.257 107 L C 0.556 177.431 176.870 0.009 0.000 1.162 107 L CA -0.369 54.475 54.840 0.006 0.000 0.808 107 L CB 0.847 42.910 42.059 0.006 0.000 1.136 107 L HN 0.234 nan 8.230 nan 0.000 0.466 108 D N -0.378 120.029 120.400 0.012 0.000 2.393 108 D HA 0.211 4.851 4.640 0.000 0.000 0.232 108 D C 0.926 177.238 176.300 0.020 0.000 1.192 108 D CA -0.162 53.846 54.000 0.013 0.000 0.882 108 D CB 0.818 41.627 40.800 0.014 0.000 1.038 108 D HN 0.280 nan 8.370 nan 0.000 0.499 109 V N 3.861 123.786 119.914 0.018 0.000 2.219 109 V HA -0.294 3.826 4.120 0.000 0.000 0.248 109 V C 1.582 177.696 176.094 0.032 0.000 1.053 109 V CA 1.917 64.230 62.300 0.022 0.000 1.009 109 V CB -0.434 31.399 31.823 0.018 0.000 0.636 109 V HN 0.627 nan 8.190 nan 0.000 0.445 110 D N 0.273 120.691 120.400 0.029 0.000 2.178 110 D HA -0.111 4.529 4.640 0.000 0.000 0.201 110 D C 2.329 178.665 176.300 0.060 0.000 0.980 110 D CA 1.545 55.567 54.000 0.037 0.000 0.842 110 D CB -0.317 40.493 40.800 0.017 0.000 0.948 110 D HN 0.619 nan 8.370 nan 0.000 0.472 111 S N -0.343 115.390 115.700 0.054 0.000 2.481 111 S HA -0.018 4.452 4.470 0.000 0.000 0.231 111 S C 1.025 175.718 174.600 0.156 0.000 0.996 111 S CA -0.044 58.209 58.200 0.089 0.000 0.942 111 S CB -0.380 62.852 63.200 0.052 0.000 0.768 111 S HN 0.141 nan 8.310 nan 0.000 0.520 112 L N 2.380 123.660 121.223 0.095 0.000 2.439 112 L HA 0.292 4.632 4.340 0.000 0.000 0.269 112 L C 0.074 176.972 176.870 0.047 0.000 1.179 112 L CA -0.666 54.212 54.840 0.063 0.000 0.828 112 L CB 0.720 42.800 42.059 0.034 0.000 1.106 112 L HN 0.062 nan 8.230 nan 0.000 0.467 113 V N 3.487 123.389 119.914 -0.021 0.000 2.686 113 V HA 0.162 4.282 4.120 0.000 0.000 0.295 113 V C 0.544 176.605 176.094 -0.055 0.000 1.057 113 V CA -0.608 61.627 62.300 -0.108 0.000 1.012 113 V CB 1.852 33.577 31.823 -0.162 0.000 1.006 113 V HN 0.395 nan 8.190 nan 0.000 0.477 114 I N 3.276 123.806 120.570 -0.066 0.000 2.260 114 I HA 0.148 4.318 4.170 0.000 0.000 0.297 114 I C 1.236 177.337 176.117 -0.026 0.000 1.143 114 I CA 0.282 61.565 61.300 -0.029 0.000 1.271 114 I CB 0.243 38.221 38.000 -0.037 0.000 1.461 114 I HN 0.777 nan 8.210 nan 0.000 0.530 115 E N 4.341 124.545 120.200 0.007 0.000 2.107 115 E HA -0.136 4.214 4.350 0.000 0.000 0.191 115 E C 0.163 176.819 176.600 0.094 0.000 0.982 115 E CA 1.435 57.851 56.400 0.027 0.000 0.809 115 E CB 0.198 29.915 29.700 0.028 0.000 0.756 115 E HN 0.634 nan 8.360 nan 0.000 0.459 116 H N -1.113 117.955 119.070 -0.005 0.000 2.947 116 H HA 0.470 5.026 4.556 0.000 0.000 0.354 116 H C -1.303 174.042 175.328 0.028 0.000 1.085 116 H CA -0.743 55.311 56.048 0.011 0.000 1.253 116 H CB 0.760 30.541 29.762 0.033 0.000 1.757 116 H HN 0.048 nan 8.280 nan 0.000 0.523 117 I N 2.321 122.612 120.570 -0.465 0.000 2.649 117 I HA 0.505 4.675 4.170 0.000 0.000 0.289 117 I C -1.754 174.120 176.117 -0.404 0.000 1.222 117 I CA -0.692 60.419 61.300 -0.315 0.000 1.046 117 I CB 2.066 39.985 38.000 -0.135 0.000 1.272 117 I HN 0.640 nan 8.210 nan 0.000 0.425 118 Q N 4.339 123.969 119.800 -0.282 0.000 2.482 118 Q HA 0.735 5.075 4.340 0.000 0.000 0.286 118 Q C -2.165 173.809 176.000 -0.043 0.000 1.007 118 Q CA -0.769 54.931 55.803 -0.173 0.000 0.801 118 Q CB 3.534 32.191 28.738 -0.135 0.000 1.455 118 Q HN 0.706 nan 8.270 nan 0.000 0.398 119 V N 2.695 122.599 119.914 -0.017 0.000 2.555 119 V HA 0.616 4.736 4.120 0.000 0.000 0.302 119 V C -0.308 175.966 176.094 0.301 0.000 1.038 119 V CA -0.698 61.642 62.300 0.066 0.000 0.887 119 V CB 1.735 33.473 31.823 -0.141 0.000 0.991 119 V HN 0.765 nan 8.190 nan 0.000 0.434 123 P HA 0.771 nan 4.420 nan 0.000 0.331 123 P C -1.664 175.621 177.300 -0.026 0.000 1.205 123 P CA -0.487 62.606 63.100 -0.011 0.000 0.856 123 P CB 1.454 33.152 31.700 -0.003 0.000 1.360 124 K N -0.149 120.237 120.400 -0.024 0.000 2.507 124 K HA 0.506 4.826 4.320 0.000 0.000 0.251 124 K C -0.565 176.027 176.600 -0.014 0.000 0.943 124 K CA -0.541 55.733 56.287 -0.021 0.000 0.794 124 K CB 1.783 34.268 32.500 -0.025 0.000 1.188 124 K HN 0.307 nan 8.250 nan 0.000 0.428 125 M N 2.652 122.248 119.600 -0.007 0.000 2.233 125 M HA 0.350 4.830 4.480 0.000 0.000 0.355 125 M C 0.050 176.354 176.300 0.007 0.000 1.191 125 M CA -0.348 54.951 55.300 -0.001 0.000 1.101 125 M CB 1.070 33.672 32.600 0.002 0.000 1.592 125 M HN 0.407 nan 8.290 nan 0.000 0.461 126 R N 2.440 122.943 120.500 0.004 0.000 2.410 126 R HA 0.629 4.969 4.340 0.000 0.000 0.288 126 R C -0.088 176.225 176.300 0.022 0.000 1.051 126 R CA -0.376 55.727 56.100 0.006 0.000 1.021 126 R CB 1.058 31.355 30.300 -0.005 0.000 1.032 126 R HN 0.731 nan 8.270 nan 0.000 0.481 127 R N 0.621 121.143 120.500 0.037 0.000 2.762 127 R HA 0.515 4.855 4.340 0.000 0.000 0.271 127 R C -1.433 174.914 176.300 0.078 0.000 1.038 127 R CA -1.308 54.828 56.100 0.059 0.000 0.906 127 R CB 1.349 31.696 30.300 0.078 0.000 1.259 127 R HN 0.715 nan 8.270 nan 0.000 0.457 128 R N -0.181 120.375 120.500 0.093 0.000 2.698 128 R HA 0.638 4.978 4.340 0.000 0.000 0.275 128 R C -1.440 174.941 176.300 0.134 0.000 1.001 128 R CA -0.817 55.350 56.100 0.113 0.000 0.896 128 R CB 2.273 32.583 30.300 0.018 0.000 1.218 128 R HN 0.890 nan 8.270 nan 0.000 0.462 129 T N -1.299 113.367 114.554 0.188 0.000 2.906 129 T HA 0.421 4.771 4.350 0.000 0.000 0.295 129 T C -0.797 173.934 174.700 0.052 0.000 1.075 129 T CA -0.774 61.399 62.100 0.121 0.000 1.005 129 T CB 1.091 69.963 68.868 0.007 0.000 1.136 129 T HN 0.413 nan 8.240 nan 0.000 0.498 130 Y N 1.334 121.654 120.300 0.032 0.000 2.359 130 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 130 Y C 1.329 177.243 175.900 0.024 0.000 1.143 130 Y CA -0.316 57.804 58.100 0.034 0.000 1.318 130 Y CB 0.713 39.185 38.460 0.020 0.000 1.234 130 Y HN 0.393 nan 8.280 nan 0.000 0.522 131 R N 1.164 121.754 120.500 0.150 0.000 2.922 131 R HA 0.783 5.123 4.340 0.000 0.000 0.256 131 R C -0.473 175.910 176.300 0.139 0.000 1.138 131 R CA -1.242 54.930 56.100 0.121 0.000 0.995 131 R CB 1.116 31.486 30.300 0.116 0.000 1.226 131 R HN 0.703 nan 8.270 nan 0.000 0.481 132 A N -0.046 122.857 122.820 0.138 0.000 2.292 132 A HA 0.264 4.584 4.320 0.000 0.000 0.265 132 A C 0.040 177.756 177.584 0.219 0.000 1.133 132 A CA 0.170 52.278 52.037 0.118 0.000 0.807 132 A CB -0.147 18.888 19.000 0.057 0.000 1.102 132 A HN 0.945 nan 8.150 nan 0.000 0.502 133 H N -1.258 117.833 119.070 0.034 0.000 3.080 133 H HA -0.203 4.353 4.556 0.000 0.000 0.254 133 H C 1.156 176.503 175.328 0.031 0.000 1.179 133 H CA 1.399 57.464 56.048 0.028 0.000 1.144 133 H CB -1.661 28.116 29.762 0.024 0.000 1.261 133 H HN 2.206 nan 8.280 nan 0.000 0.333 134 G N 0.482 109.362 108.800 0.134 0.000 2.246 134 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 134 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 134 G C 0.169 175.123 174.900 0.090 0.000 1.055 134 G CA 0.797 45.962 45.100 0.107 0.000 0.851 134 G HN 0.551 nan 8.290 nan 0.000 0.500 135 R N -1.345 119.208 120.500 0.090 0.000 2.892 135 R HA 0.823 5.163 4.340 0.000 0.000 0.265 135 R C -0.188 176.091 176.300 -0.036 0.000 1.025 135 R CA -0.968 55.148 56.100 0.027 0.000 0.982 135 R CB 1.524 31.844 30.300 0.033 0.000 1.185 135 R HN 0.212 nan 8.270 nan 0.000 0.484 136 I N 1.180 121.684 120.570 -0.111 0.000 2.545 136 I HA 0.357 4.527 4.170 0.000 0.000 0.292 136 I C -0.752 175.329 176.117 -0.060 0.000 1.040 136 I CA -0.874 60.309 61.300 -0.197 0.000 1.068 136 I CB 2.171 39.929 38.000 -0.402 0.000 1.251 136 I HN 0.376 nan 8.210 nan 0.000 0.424 137 N N 5.289 124.027 118.700 0.063 0.000 2.262 137 N HA 0.512 5.252 4.740 0.000 0.000 0.295 137 N C -2.810 172.687 175.510 -0.022 0.000 1.161 137 N CA -1.752 51.313 53.050 0.026 0.000 0.767 137 N CB 2.459 40.993 38.487 0.078 0.000 1.499 137 N HN 0.114 nan 8.380 nan 0.000 0.476 138 P HA 0.236 nan 4.420 nan 0.000 0.271 138 P C -1.080 175.897 177.300 -0.539 0.000 1.216 138 P CA 0.498 63.467 63.100 -0.219 0.000 0.771 138 P CB 0.266 31.854 31.700 -0.187 0.000 0.864 139 Y N 1.573 121.861 120.300 -0.019 0.000 2.524 139 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 139 Y C 0.145 176.039 175.900 -0.010 0.000 1.005 139 Y CA -0.803 57.291 58.100 -0.011 0.000 1.025 139 Y CB 1.762 40.221 38.460 -0.002 0.000 1.275 139 Y HN 0.144 nan 8.280 nan 0.000 0.460 140 M N 1.717 121.391 119.600 0.124 0.000 2.591 140 M HA 0.535 5.015 4.480 0.000 0.000 0.306 140 M C -0.680 175.662 176.300 0.069 0.000 1.190 140 M CA -0.907 54.429 55.300 0.060 0.000 0.889 140 M CB 2.058 34.663 32.600 0.008 0.000 1.728 140 M HN 0.648 nan 8.290 nan 0.000 0.458 141 S N 0.238 115.960 115.700 0.038 0.000 2.503 141 S HA 0.788 5.258 4.470 0.000 0.000 0.301 141 S C -0.037 174.562 174.600 -0.002 0.000 1.087 141 S CA -0.653 57.561 58.200 0.023 0.000 1.042 141 S CB 1.561 64.771 63.200 0.016 0.000 1.043 141 S HN 0.733 nan 8.310 nan 0.000 0.489 145 H N 2.232 121.330 119.070 0.046 0.000 2.492 145 H HA 0.847 5.403 4.556 0.000 0.000 0.345 145 H C -0.305 175.052 175.328 0.048 0.000 1.136 145 H CA -0.703 55.361 56.048 0.026 0.000 1.202 145 H CB 1.429 31.189 29.762 -0.003 0.000 1.524 145 H HN 0.615 nan 8.280 nan 0.000 0.506 146 I N 2.380 123.025 120.570 0.125 0.000 2.619 146 I HA 0.261 4.431 4.170 0.000 0.000 0.292 146 I C -0.812 175.349 176.117 0.073 0.000 1.100 146 I CA -0.904 60.451 61.300 0.091 0.000 1.043 146 I CB 1.880 39.920 38.000 0.067 0.000 1.239 146 I HN 0.902 nan 8.210 nan 0.000 0.420 147 E N 7.666 127.909 120.200 0.073 0.000 2.195 147 E HA 0.683 5.033 4.350 0.000 0.000 0.271 147 E C -1.127 175.567 176.600 0.157 0.000 0.923 147 E CA -0.953 55.519 56.400 0.120 0.000 0.790 147 E CB 2.419 32.215 29.700 0.160 0.000 1.155 147 E HN 0.611 nan 8.360 nan 0.000 0.402 148 M N 1.571 121.303 119.600 0.220 0.000 2.326 148 M HA 0.556 5.036 4.480 0.000 0.000 0.292 148 M C -1.868 174.550 176.300 0.197 0.000 1.081 148 M CA -0.820 54.580 55.300 0.167 0.000 0.919 148 M CB 1.674 34.336 32.600 0.103 0.000 1.634 148 M HN 0.531 nan 8.290 nan 0.000 0.451 149 I N 4.432 125.103 120.570 0.168 0.000 2.436 149 I HA 0.491 4.661 4.170 0.000 0.000 0.289 149 I C -1.046 175.108 176.117 0.061 0.000 1.010 149 I CA -0.735 60.627 61.300 0.102 0.000 1.098 149 I CB 2.112 40.171 38.000 0.098 0.000 1.266 149 I HN 0.729 nan 8.210 nan 0.000 0.434 150 L N 5.707 126.948 121.223 0.030 0.000 2.322 150 L HA 0.660 5.000 4.340 0.000 0.000 0.279 150 L C -0.278 176.594 176.870 0.003 0.000 1.036 150 L CA -0.322 54.529 54.840 0.018 0.000 0.807 150 L CB 1.941 44.013 42.059 0.022 0.000 1.226 150 L HN 0.561 nan 8.230 nan 0.000 0.433 151 T N 0.496 115.048 114.554 -0.003 0.000 2.906 151 T HA 0.254 4.604 4.350 0.000 0.000 0.295 151 T C -0.588 174.108 174.700 -0.006 0.000 1.061 151 T CA -0.816 61.279 62.100 -0.009 0.000 1.000 151 T CB 2.133 70.992 68.868 -0.015 0.000 1.103 151 T HN 0.380 nan 8.240 nan 0.000 0.486 152 E N 2.644 122.842 120.200 -0.004 0.000 2.442 152 E HA 0.032 4.382 4.350 0.000 0.000 0.262 152 E C 0.574 177.174 176.600 0.000 0.000 1.004 152 E CA -0.147 56.255 56.400 0.003 0.000 0.928 152 E CB 0.629 30.329 29.700 0.001 0.000 0.937 152 E HN 0.434 nan 8.360 nan 0.000 0.446 153 K N 0.000 120.408 120.400 0.013 0.000 2.780 153 K HA 0.000 4.320 4.320 0.000 0.000 0.191 153 K CA 0.000 56.292 56.287 0.009 0.000 0.838 153 K CB 0.000 32.526 32.500 0.044 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543