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 2qa4_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.879 175.800 0.132 0.000 0.967 10 F CA 0.000 58.087 58.000 0.144 0.000 1.383 10 F CB 0.000 39.076 39.000 0.127 0.000 1.145 11 H N 2.112 120.331 119.070 -1.419 0.000 2.390 11 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 11 H C 1.605 176.697 175.328 -0.394 0.000 1.106 11 H CA 2.060 57.509 56.048 -0.998 0.000 1.297 11 H CB -0.976 28.102 29.762 -1.140 0.000 1.375 11 H HN 0.763 nan 8.280 nan 0.000 0.509 12 E N 0.412 120.003 120.200 -1.014 0.000 2.160 12 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 12 E C 1.191 177.625 176.600 -0.277 0.000 0.991 12 E CA 1.277 57.306 56.400 -0.618 0.000 0.810 12 E CB 0.132 29.524 29.700 -0.512 0.000 0.742 12 E HN 0.337 nan 8.360 nan 0.000 0.466 13 M N -0.294 119.196 119.600 -0.184 0.000 2.428 13 M HA 0.156 4.636 4.480 -0.000 0.000 0.239 13 M C 1.180 177.467 176.300 -0.021 0.000 1.121 13 M CA 0.447 55.716 55.300 -0.051 0.000 1.019 13 M CB 0.266 32.880 32.600 0.024 0.000 1.485 13 M HN 0.022 nan 8.290 nan 0.000 0.484 14 R N 0.964 121.400 120.500 -0.106 0.000 2.394 14 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 14 R C 0.101 176.307 176.300 -0.156 0.000 0.887 14 R CA 0.130 56.147 56.100 -0.138 0.000 1.034 14 R CB 0.617 30.866 30.300 -0.086 0.000 1.179 14 R HN 0.575 nan 8.270 nan 0.000 0.561 15 E N 3.019 123.126 120.200 -0.155 0.000 2.324 15 E HA 0.206 4.556 4.350 -0.000 0.000 0.271 15 E C -2.357 174.114 176.600 -0.216 0.000 1.028 15 E CA -2.014 54.301 56.400 -0.141 0.000 0.890 15 E CB 0.279 29.917 29.700 -0.103 0.000 1.004 15 E HN -0.149 nan 8.360 nan 0.000 0.431 16 P HA -0.070 nan 4.420 nan 0.000 0.270 16 P C -0.681 176.140 177.300 -0.798 0.000 1.221 16 P CA 0.248 63.004 63.100 -0.573 0.000 0.788 16 P CB 0.415 31.682 31.700 -0.721 0.000 0.904 17 R N -0.164 119.941 120.500 -0.659 0.000 2.728 17 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 17 R C -1.480 174.684 176.300 -0.227 0.000 1.030 17 R CA -0.928 54.927 56.100 -0.409 0.000 0.876 17 R CB 0.614 30.803 30.300 -0.185 0.000 1.259 17 R HN 0.171 nan 8.270 nan 0.000 0.468 18 I N 1.555 122.099 120.570 -0.044 0.000 2.315 18 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 18 I C 1.089 177.198 176.117 -0.014 0.000 1.006 18 I CA -0.306 61.006 61.300 0.021 0.000 1.265 18 I CB 1.752 39.821 38.000 0.116 0.000 1.387 18 I HN 0.877 nan 8.210 nan 0.000 0.475 19 E N 6.981 127.151 120.200 -0.050 0.000 2.042 19 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 19 E C 0.091 176.676 176.600 -0.024 0.000 0.974 19 E CA 0.797 57.165 56.400 -0.053 0.000 0.806 19 E CB 0.527 30.156 29.700 -0.118 0.000 0.769 19 E HN 0.682 nan 8.360 nan 0.000 0.451 20 K N -1.410 118.972 120.400 -0.030 0.000 2.555 20 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 20 K C -1.478 175.099 176.600 -0.038 0.000 0.986 20 K CA -0.943 55.327 56.287 -0.028 0.000 0.880 20 K CB 2.356 34.834 32.500 -0.036 0.000 1.474 20 K HN -0.116 nan 8.250 nan 0.000 0.433 21 V N 1.673 121.555 119.914 -0.052 0.000 2.443 21 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 21 V C -0.493 175.513 176.094 -0.145 0.000 1.002 21 V CA -0.891 61.362 62.300 -0.079 0.000 0.840 21 V CB 1.335 33.164 31.823 0.010 0.000 1.042 21 V HN 0.619 nan 8.190 nan 0.000 0.446 22 V N 4.673 124.498 119.914 -0.150 0.000 2.811 22 V HA 0.365 4.485 4.120 -0.000 0.000 0.302 22 V C 0.277 176.255 176.094 -0.193 0.000 1.063 22 V CA -0.108 62.099 62.300 -0.154 0.000 1.088 22 V CB 1.710 33.459 31.823 -0.124 0.000 0.982 22 V HN 0.750 nan 8.190 nan 0.000 0.485 23 V N 2.309 122.111 119.914 -0.187 0.000 2.445 23 V HA 0.557 4.677 4.120 -0.000 0.000 0.283 23 V C -0.504 175.538 176.094 -0.088 0.000 1.014 23 V CA -0.512 61.668 62.300 -0.200 0.000 0.852 23 V CB 1.025 32.631 31.823 -0.362 0.000 1.021 23 V HN 1.057 nan 8.190 nan 0.000 0.435 24 H N 5.433 124.409 119.070 -0.157 0.000 2.771 24 H HA 0.810 5.366 4.556 -0.000 0.000 0.367 24 H C -1.731 173.537 175.328 -0.101 0.000 1.172 24 H CA -1.617 54.359 56.048 -0.119 0.000 1.186 24 H CB 2.500 32.198 29.762 -0.108 0.000 1.790 24 H HN 0.651 nan 8.280 nan 0.000 0.556 25 M N 2.309 121.478 119.600 -0.719 0.000 2.151 25 M HA 0.281 4.761 4.480 -0.000 0.000 0.290 25 M C 0.005 175.962 176.300 -0.571 0.000 0.965 25 M CA -0.755 54.161 55.300 -0.641 0.000 0.930 25 M CB 2.375 34.810 32.600 -0.275 0.000 1.560 25 M HN 0.814 nan 8.290 nan 0.000 0.438 26 G N 4.476 112.962 108.800 -0.523 0.000 2.696 26 G HA2 0.538 4.498 3.960 -0.000 0.000 0.329 26 G HA3 0.538 4.498 3.960 -0.000 0.000 0.329 26 G C 0.201 175.031 174.900 -0.116 0.000 0.973 26 G CA -0.353 44.683 45.100 -0.107 0.000 1.257 26 G HN 0.711 nan 8.290 nan 0.000 0.456 27 I N 1.303 121.783 120.570 -0.151 0.000 6.378 27 I HA 0.478 4.648 4.170 -0.000 0.000 0.156 27 I C 1.756 177.729 176.117 -0.239 0.000 1.051 27 I CA 0.052 61.210 61.300 -0.236 0.000 1.450 27 I CB 0.431 38.210 38.000 -0.367 0.000 1.398 27 I HN 0.391 nan 8.210 nan 0.000 0.602 28 G N -1.173 107.375 108.800 -0.420 0.000 4.490 28 G HA2 0.357 4.317 3.960 -0.000 0.000 0.233 28 G HA3 0.357 4.317 3.960 -0.000 0.000 0.233 28 G C -0.429 174.357 174.900 -0.189 0.000 1.027 28 G CA -0.003 44.958 45.100 -0.233 0.000 0.829 28 G HN 0.824 nan 8.290 nan 0.000 0.343 36 N N 1.647 120.362 118.700 0.026 0.000 2.272 36 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 36 N C 1.488 177.000 175.510 0.004 0.000 1.014 36 N CA 1.686 54.744 53.050 0.013 0.000 0.870 36 N CB -0.350 38.148 38.487 0.018 0.000 0.975 36 N HN 0.839 nan 8.380 nan 0.000 0.433 37 A N 1.041 123.861 122.820 -0.000 0.000 2.216 37 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 37 A C 1.968 179.539 177.584 -0.022 0.000 1.160 37 A CA 0.558 52.586 52.037 -0.015 0.000 0.725 37 A CB -0.605 18.377 19.000 -0.030 0.000 0.784 37 A HN 0.368 nan 8.150 nan 0.000 0.472 38 E N 0.090 120.279 120.200 -0.018 0.000 2.333 38 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 38 E C 0.830 177.418 176.600 -0.020 0.000 1.007 38 E CA 0.903 57.290 56.400 -0.022 0.000 0.845 38 E CB -0.043 29.647 29.700 -0.017 0.000 0.766 38 E HN 0.658 nan 8.360 nan 0.000 0.507 39 D N 0.593 120.985 120.400 -0.014 0.000 2.077 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 39 D C 2.228 178.521 176.300 -0.011 0.000 0.986 39 D CA 1.546 55.539 54.000 -0.011 0.000 0.829 39 D CB -0.202 40.594 40.800 -0.006 0.000 0.983 39 D HN 0.353 nan 8.370 nan 0.000 0.453 40 I N -0.441 120.122 120.570 -0.011 0.000 2.127 40 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 40 I C 2.534 178.643 176.117 -0.014 0.000 1.075 40 I CA 1.354 62.650 61.300 -0.007 0.000 1.334 40 I CB -0.826 37.171 38.000 -0.005 0.000 1.040 40 I HN -0.077 nan 8.210 nan 0.000 0.405 41 L N 1.500 122.703 121.223 -0.033 0.000 2.265 41 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 41 L C 2.683 179.519 176.870 -0.056 0.000 1.117 41 L CA 1.206 56.012 54.840 -0.057 0.000 0.782 41 L CB -0.860 41.151 42.059 -0.080 0.000 0.914 41 L HN 0.489 nan 8.230 nan 0.000 0.441 42 G N -0.748 108.030 108.800 -0.036 0.000 2.484 42 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 42 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 42 G C 1.405 176.294 174.900 -0.018 0.000 1.130 42 G CA 0.273 45.355 45.100 -0.030 0.000 0.784 42 G HN 0.426 nan 8.290 nan 0.000 0.543 43 E N -0.402 119.794 120.200 -0.007 0.000 2.110 43 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 43 E C 2.082 178.700 176.600 0.029 0.000 0.950 43 E CA -0.321 56.085 56.400 0.010 0.000 0.840 43 E CB -0.041 29.668 29.700 0.014 0.000 0.809 43 E HN 0.293 nan 8.360 nan 0.000 0.465 44 I N 2.177 122.771 120.570 0.041 0.000 3.055 44 I HA -0.225 3.945 4.170 -0.000 0.000 0.277 44 I C 1.642 177.833 176.117 0.123 0.000 1.306 44 I CA 1.256 62.620 61.300 0.108 0.000 1.426 44 I CB -0.034 38.045 38.000 0.131 0.000 1.081 44 I HN 0.288 nan 8.210 nan 0.000 0.502 45 T N -3.974 110.584 114.554 0.007 0.000 3.393 45 T HA 0.436 4.786 4.350 -0.000 0.000 0.231 45 T C 1.247 175.947 174.700 -0.001 0.000 0.983 45 T CA 0.519 62.586 62.100 -0.056 0.000 1.272 45 T CB 0.728 69.487 68.868 -0.182 0.000 1.214 45 T HN 0.181 nan 8.240 nan 0.000 0.368 46 G N 1.254 110.043 108.800 -0.018 0.000 2.789 46 G HA2 0.167 4.127 3.960 -0.000 0.000 0.218 46 G HA3 0.167 4.127 3.960 -0.000 0.000 0.218 46 G C -0.190 174.700 174.900 -0.016 0.000 0.980 46 G CA 0.230 45.327 45.100 -0.005 0.000 0.848 46 G HN 0.994 nan 8.290 nan 0.000 0.591 47 Q N -1.275 118.507 119.800 -0.031 0.000 2.885 47 Q HA 0.770 5.110 4.340 -0.000 0.000 0.353 47 Q C -0.735 175.243 176.000 -0.036 0.000 0.784 47 Q CA -1.184 54.600 55.803 -0.031 0.000 0.840 47 Q CB 0.698 29.416 28.738 -0.034 0.000 1.306 47 Q HN 0.126 nan 8.270 nan 0.000 0.510 48 M N 1.442 121.022 119.600 -0.034 0.000 2.318 48 M HA 0.474 4.954 4.480 -0.000 0.000 0.347 48 M C -2.265 174.010 176.300 -0.041 0.000 1.175 48 M CA -1.682 53.599 55.300 -0.033 0.000 1.075 48 M CB 1.494 34.078 32.600 -0.025 0.000 1.614 48 M HN 0.499 nan 8.290 nan 0.000 0.456 49 P HA 0.487 nan 4.420 nan 0.000 0.312 49 P C -1.364 175.916 177.300 -0.033 0.000 1.308 49 P CA -0.606 62.468 63.100 -0.043 0.000 0.743 49 P CB 0.747 32.423 31.700 -0.041 0.000 1.364 50 V N -0.516 119.380 119.914 -0.030 0.000 2.969 50 V HA 0.278 4.398 4.120 -0.000 0.000 0.304 50 V C -0.096 175.986 176.094 -0.019 0.000 1.192 50 V CA -0.907 61.379 62.300 -0.025 0.000 0.962 50 V CB 2.256 34.062 31.823 -0.028 0.000 1.045 50 V HN 0.411 nan 8.190 nan 0.000 0.428 51 R N 1.281 121.771 120.500 -0.017 0.000 2.863 51 R HA 0.398 4.738 4.340 -0.000 0.000 0.273 51 R C -0.176 176.118 176.300 -0.011 0.000 1.057 51 R CA 0.050 56.142 56.100 -0.013 0.000 1.191 51 R CB 0.211 30.503 30.300 -0.014 0.000 1.104 51 R HN 0.726 nan 8.270 nan 0.000 0.519 52 T N 2.265 116.815 114.554 -0.008 0.000 3.038 52 T HA 0.244 4.594 4.350 -0.000 0.000 0.344 52 T C -0.450 174.242 174.700 -0.014 0.000 1.054 52 T CA -0.638 61.457 62.100 -0.008 0.000 1.092 52 T CB 0.900 69.781 68.868 0.021 0.000 1.031 52 T HN 0.207 nan 8.240 nan 0.000 0.482 53 K N 1.878 122.266 120.400 -0.019 0.000 2.174 53 K HA 0.760 5.080 4.320 -0.000 0.000 0.275 53 K C 0.450 177.037 176.600 -0.021 0.000 1.015 53 K CA -0.580 55.696 56.287 -0.019 0.000 0.933 53 K CB 1.385 33.873 32.500 -0.019 0.000 1.025 53 K HN 0.589 nan 8.250 nan 0.000 0.463 54 A N 3.047 125.856 122.820 -0.018 0.000 2.336 54 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 54 A C -0.589 176.986 177.584 -0.014 0.000 1.266 54 A CA -0.355 51.672 52.037 -0.016 0.000 0.891 54 A CB 0.507 19.500 19.000 -0.012 0.000 1.366 54 A HN 0.683 nan 8.150 nan 0.000 0.507 55 K N -0.449 119.945 120.400 -0.010 0.000 2.498 55 K HA 0.618 4.938 4.320 -0.000 0.000 0.254 55 K C -1.050 175.549 176.600 -0.002 0.000 0.933 55 K CA -0.697 55.586 56.287 -0.008 0.000 0.806 55 K CB 2.312 34.806 32.500 -0.010 0.000 1.301 55 K HN 0.832 nan 8.250 nan 0.000 0.432 56 R N -0.513 119.988 120.500 0.001 0.000 4.047 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.412 56 R C -1.060 175.247 176.300 0.012 0.000 0.241 56 R CA 0.345 56.449 56.100 0.006 0.000 1.313 56 R CB -1.038 29.266 30.300 0.007 0.000 1.148 56 R HN 0.665 nan 8.270 nan 0.000 0.488 57 T N 1.494 116.060 114.554 0.018 0.000 2.771 57 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 57 T C -0.353 174.368 174.700 0.034 0.000 0.982 57 T CA -0.722 61.396 62.100 0.030 0.000 0.978 57 T CB 1.352 70.239 68.868 0.031 0.000 0.930 57 T HN 0.307 nan 8.240 nan 0.000 0.447 58 V N 2.163 122.105 119.914 0.047 0.000 2.815 58 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 58 V C 1.498 177.634 176.094 0.070 0.000 1.064 58 V CA -0.790 61.540 62.300 0.049 0.000 0.952 58 V CB 1.838 33.687 31.823 0.044 0.000 1.020 58 V HN 0.965 nan 8.190 nan 0.000 0.439 59 G N 0.945 109.778 108.800 0.055 0.000 2.484 59 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 59 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 59 G C 0.655 175.601 174.900 0.076 0.000 1.130 59 G CA 0.542 45.674 45.100 0.054 0.000 0.784 59 G HN 0.920 nan 8.290 nan 0.000 0.543 60 E N -0.163 120.090 120.200 0.090 0.000 2.773 60 E HA 0.195 4.545 4.350 -0.000 0.000 0.302 60 E C 0.053 176.781 176.600 0.214 0.000 1.574 60 E CA -1.007 55.463 56.400 0.116 0.000 1.775 60 E CB -1.095 28.654 29.700 0.083 0.000 1.413 60 E HN 0.338 nan 8.360 nan 0.000 0.471 61 F N 1.369 121.331 119.950 0.020 0.000 2.970 61 F HA -0.271 4.256 4.527 -0.000 0.000 0.251 61 F C -0.388 175.428 175.800 0.026 0.000 0.993 61 F CA 0.400 58.413 58.000 0.022 0.000 0.869 61 F CB -0.326 38.688 39.000 0.024 0.000 0.762 61 F HN 0.383 nan 8.300 nan 0.000 0.817 62 D N 1.406 121.910 120.400 0.174 0.000 2.861 62 D HA 0.205 4.844 4.640 -0.000 0.000 0.357 62 D C 1.021 177.354 176.300 0.054 0.000 1.250 62 D CA -0.022 54.008 54.000 0.050 0.000 0.802 62 D CB -0.182 40.640 40.800 0.037 0.000 1.141 62 D HN 0.422 nan 8.370 nan 0.000 0.489 63 I N -2.091 118.527 120.570 0.080 0.000 2.353 63 I HA 0.155 4.325 4.170 -0.000 0.000 0.248 63 I C 1.292 177.425 176.117 0.027 0.000 1.119 63 I CA 0.007 61.347 61.300 0.067 0.000 1.417 63 I CB -0.137 37.924 38.000 0.101 0.000 1.078 63 I HN -0.075 nan 8.210 nan 0.000 0.421 64 R N 2.713 123.213 120.500 0.000 0.000 2.480 64 R HA -0.072 4.268 4.340 -0.000 0.000 0.303 64 R C 1.201 177.493 176.300 -0.012 0.000 0.985 64 R CA 0.327 56.418 56.100 -0.015 0.000 1.051 64 R CB 0.492 30.765 30.300 -0.044 0.000 0.935 64 R HN 0.491 nan 8.270 nan 0.000 0.410 65 E N 3.084 123.280 120.200 -0.007 0.000 2.004 65 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 65 E C 0.371 176.964 176.600 -0.012 0.000 0.987 65 E CA 0.919 57.315 56.400 -0.007 0.000 0.822 65 E CB -0.163 29.535 29.700 -0.004 0.000 0.779 65 E HN 0.785 nan 8.360 nan 0.000 0.458 66 G N 2.306 111.099 108.800 -0.013 0.000 2.716 66 G HA2 0.163 4.123 3.960 -0.000 0.000 0.296 66 G HA3 0.163 4.123 3.960 -0.000 0.000 0.296 66 G C -1.145 173.744 174.900 -0.018 0.000 0.811 66 G CA -0.002 45.089 45.100 -0.015 0.000 1.758 66 G HN 0.364 nan 8.290 nan 0.000 0.512 67 D N 1.278 121.666 120.400 -0.020 0.000 2.736 67 D HA 0.319 4.959 4.640 -0.000 0.000 0.223 67 D C -3.305 172.984 176.300 -0.020 0.000 1.231 67 D CA -2.315 51.671 54.000 -0.023 0.000 0.818 67 D CB 1.521 42.302 40.800 -0.032 0.000 1.587 67 D HN -0.060 nan 8.370 nan 0.000 0.463 68 P HA 0.287 nan 4.420 nan 0.000 0.269 68 P C -0.020 177.272 177.300 -0.014 0.000 1.263 68 P CA 0.071 63.163 63.100 -0.013 0.000 0.813 68 P CB 0.247 31.942 31.700 -0.008 0.000 0.868 69 I N 3.003 123.561 120.570 -0.021 0.000 3.176 69 I HA 0.452 4.622 4.170 -0.000 0.000 0.339 69 I C 0.873 176.966 176.117 -0.041 0.000 1.505 69 I CA -0.133 61.141 61.300 -0.043 0.000 0.969 69 I CB 0.367 38.344 38.000 -0.038 0.000 1.636 69 I HN 0.493 nan 8.210 nan 0.000 0.523 70 G N 1.393 110.176 108.800 -0.029 0.000 2.340 70 G HA2 0.532 4.492 3.960 -0.000 0.000 0.282 70 G HA3 0.532 4.492 3.960 -0.000 0.000 0.282 70 G C -1.951 172.950 174.900 0.001 0.000 1.312 70 G CA -0.061 45.029 45.100 -0.018 0.000 0.942 70 G HN 0.444 nan 8.290 nan 0.000 0.495 71 A N -0.575 122.255 122.820 0.016 0.000 2.612 71 A HA 0.972 5.292 4.320 -0.000 0.000 0.293 71 A C -0.678 176.923 177.584 0.028 0.000 1.075 71 A CA 0.403 52.444 52.037 0.007 0.000 0.680 71 A CB 1.897 20.884 19.000 -0.021 0.000 1.279 71 A HN 1.934 nan 8.150 nan 0.000 0.411 72 K N -0.510 119.892 120.400 0.003 0.000 2.533 72 K HA 0.840 5.160 4.320 -0.000 0.000 0.272 72 K C -1.813 174.757 176.600 -0.050 0.000 0.985 72 K CA -0.862 55.421 56.287 -0.006 0.000 0.876 72 K CB 2.268 34.767 32.500 -0.001 0.000 1.452 72 K HN 0.741 nan 8.250 nan 0.000 0.439 73 V N 1.128 120.994 119.914 -0.081 0.000 2.610 73 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 73 V C -0.751 175.273 176.094 -0.117 0.000 1.067 73 V CA -0.795 61.445 62.300 -0.100 0.000 0.894 73 V CB 1.660 33.406 31.823 -0.128 0.000 1.015 73 V HN 0.958 nan 8.190 nan 0.000 0.432 74 T N 3.555 118.055 114.554 -0.089 0.000 2.729 74 T HA 0.711 5.061 4.350 -0.000 0.000 0.296 74 T C -0.436 174.215 174.700 -0.080 0.000 0.928 74 T CA -0.356 61.694 62.100 -0.083 0.000 1.045 74 T CB 0.533 69.367 68.868 -0.056 0.000 0.902 74 T HN 0.398 nan 8.240 nan 0.000 0.500 75 L N 3.983 125.150 121.223 -0.093 0.000 2.272 75 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 75 L C 0.680 177.530 176.870 -0.032 0.000 1.032 75 L CA -0.765 54.032 54.840 -0.072 0.000 0.810 75 L CB 1.243 43.238 42.059 -0.107 0.000 1.205 75 L HN 0.550 nan 8.230 nan 0.000 0.422 76 R N 2.839 123.330 120.500 -0.016 0.000 2.670 76 R HA 0.499 4.839 4.340 -0.000 0.000 0.289 76 R C -0.829 175.478 176.300 0.011 0.000 0.965 76 R CA -0.662 55.438 56.100 -0.000 0.000 0.899 76 R CB 2.022 32.321 30.300 -0.001 0.000 1.173 76 R HN 0.737 nan 8.270 nan 0.000 0.456 77 D N 0.796 121.209 120.400 0.021 0.000 4.058 77 D HA -0.207 4.433 4.640 -0.000 0.000 0.169 77 D C 0.533 176.855 176.300 0.037 0.000 1.056 77 D CA 0.957 54.973 54.000 0.027 0.000 1.053 77 D CB -0.293 40.518 40.800 0.019 0.000 0.596 77 D HN 0.682 nan 8.370 nan 0.000 0.663 78 E N 0.108 120.327 120.200 0.033 0.000 2.153 78 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 78 E C 2.121 178.750 176.600 0.048 0.000 0.988 78 E CA 1.203 57.625 56.400 0.036 0.000 0.811 78 E CB -0.114 29.602 29.700 0.026 0.000 0.746 78 E HN 0.316 nan 8.360 nan 0.000 0.466 79 M N 0.537 120.162 119.600 0.042 0.000 2.195 79 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 79 M C 2.322 178.678 176.300 0.093 0.000 1.066 79 M CA 1.392 56.722 55.300 0.049 0.000 1.089 79 M CB -1.023 31.587 32.600 0.017 0.000 1.377 79 M HN 0.159 nan 8.290 nan 0.000 0.411 80 A N 0.329 123.203 122.820 0.091 0.000 1.855 80 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 80 A C 2.096 179.786 177.584 0.177 0.000 1.195 80 A CA 1.202 53.325 52.037 0.144 0.000 0.610 80 A CB -0.557 18.501 19.000 0.097 0.000 0.837 80 A HN 0.515 nan 8.150 nan 0.000 0.444 81 E N 0.216 120.481 120.200 0.108 0.000 2.023 81 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 81 E C 1.914 178.539 176.600 0.041 0.000 1.003 81 E CA 1.531 57.970 56.400 0.066 0.000 0.809 81 E CB -0.328 29.393 29.700 0.034 0.000 0.755 81 E HN 0.698 nan 8.360 nan 0.000 0.449 82 E N -0.049 120.182 120.200 0.052 0.000 2.219 82 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 82 E C 1.815 178.456 176.600 0.068 0.000 0.998 82 E CA 0.988 57.412 56.400 0.040 0.000 0.818 82 E CB -0.174 29.555 29.700 0.049 0.000 0.741 82 E HN 0.241 nan 8.360 nan 0.000 0.477 83 F N 0.698 120.649 119.950 0.001 0.000 2.219 83 F HA 0.044 4.571 4.527 -0.000 0.000 0.294 83 F C 1.768 177.585 175.800 0.028 0.000 1.086 83 F CA 0.717 58.723 58.000 0.010 0.000 1.330 83 F CB 0.015 39.019 39.000 0.006 0.000 1.047 83 F HN -0.134 nan 8.300 nan 0.000 0.495 84 L N 0.171 121.331 121.223 -0.105 0.000 2.376 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 84 L C 1.577 178.347 176.870 -0.167 0.000 1.133 84 L CA 0.787 55.541 54.840 -0.143 0.000 0.816 84 L CB -0.602 41.498 42.059 0.069 0.000 0.933 84 L HN 0.234 nan 8.230 nan 0.000 0.449 85 Q N -0.646 119.061 119.800 -0.156 0.000 2.329 85 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 85 Q C 1.144 177.048 176.000 -0.160 0.000 0.934 85 Q CA 1.008 56.713 55.803 -0.163 0.000 0.951 85 Q CB 0.169 28.817 28.738 -0.151 0.000 1.017 85 Q HN 0.581 nan 8.270 nan 0.000 0.490 86 T N -6.304 108.118 114.554 -0.220 0.000 3.211 86 T HA 0.251 4.601 4.350 -0.000 0.000 0.261 86 T C 1.645 176.196 174.700 -0.248 0.000 0.880 86 T CA 0.282 62.260 62.100 -0.203 0.000 0.903 86 T CB -0.195 68.562 68.868 -0.183 0.000 1.264 86 T HN 0.105 nan 8.240 nan 0.000 0.532 87 A N 2.221 124.791 122.820 -0.416 0.000 1.840 87 A HA 0.342 4.662 4.320 -0.000 0.000 0.214 87 A C 2.222 179.723 177.584 -0.138 0.000 1.198 87 A CA 1.163 53.015 52.037 -0.307 0.000 0.608 87 A CB -1.080 17.598 19.000 -0.537 0.000 0.839 87 A HN 0.407 nan 8.150 nan 0.000 0.443 88 L N -0.297 120.839 121.223 -0.144 0.000 2.034 88 L HA -0.209 4.131 4.340 -0.000 0.000 0.217 88 L C -0.367 176.393 176.870 -0.182 0.000 1.077 88 L CA 1.976 56.700 54.840 -0.194 0.000 0.769 88 L CB -1.821 40.191 42.059 -0.078 0.000 0.890 88 L HN 0.255 nan 8.230 nan 0.000 0.435 89 P HA -0.173 nan 4.420 nan 0.000 0.216 89 P C 1.574 178.824 177.300 -0.085 0.000 1.150 89 P CA 1.286 64.337 63.100 -0.082 0.000 0.837 89 P CB -0.006 31.658 31.700 -0.061 0.000 0.786 90 L N -2.418 118.751 121.223 -0.090 0.000 2.650 90 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 90 L C 0.836 177.661 176.870 -0.075 0.000 1.149 90 L CA -0.255 54.551 54.840 -0.056 0.000 0.887 90 L CB -0.698 41.352 42.059 -0.016 0.000 1.021 90 L HN -0.075 nan 8.230 nan 0.000 0.441 91 A N 0.032 122.753 122.820 -0.164 0.000 2.486 91 A HA 0.536 4.856 4.320 -0.000 0.000 0.300 91 A C -0.635 176.853 177.584 -0.159 0.000 1.048 91 A CA -0.578 51.340 52.037 -0.198 0.000 0.696 91 A CB 0.997 19.713 19.000 -0.473 0.000 1.278 91 A HN 0.216 nan 8.150 nan 0.000 0.405 92 E N 2.576 122.728 120.200 -0.080 0.000 1.963 92 E HA 0.354 4.704 4.350 -0.000 0.000 0.274 92 E C -0.728 175.863 176.600 -0.015 0.000 1.061 92 E CA -0.186 56.189 56.400 -0.041 0.000 0.847 92 E CB 0.555 30.248 29.700 -0.012 0.000 1.083 92 E HN 0.557 nan 8.360 nan 0.000 0.402 93 L N 2.056 123.270 121.223 -0.015 0.000 2.461 93 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 93 L C 0.528 177.462 176.870 0.106 0.000 1.197 93 L CA -0.181 54.700 54.840 0.068 0.000 0.836 93 L CB 0.443 42.555 42.059 0.088 0.000 1.105 93 L HN 0.511 nan 8.230 nan 0.000 0.477 94 A N 1.951 124.882 122.820 0.185 0.000 2.548 94 A HA 0.670 4.990 4.320 -0.000 0.000 0.262 94 A C 0.628 178.332 177.584 0.200 0.000 1.271 94 A CA -0.242 51.884 52.037 0.148 0.000 0.839 94 A CB 0.977 20.047 19.000 0.117 0.000 1.381 94 A HN 0.684 nan 8.150 nan 0.000 0.468 95 T N 0.552 115.172 114.554 0.110 0.000 2.815 95 T HA -0.033 4.317 4.350 -0.000 0.000 0.244 95 T C 2.047 176.852 174.700 0.175 0.000 1.040 95 T CA 1.826 63.961 62.100 0.059 0.000 1.176 95 T CB -0.629 68.237 68.868 -0.003 0.000 0.880 95 T HN 1.030 nan 8.240 nan 0.000 0.414 96 S N 1.713 117.495 115.700 0.137 0.000 2.571 96 S HA -0.091 4.379 4.470 -0.000 0.000 0.245 96 S C 1.499 176.212 174.600 0.188 0.000 0.976 96 S CA 0.715 58.999 58.200 0.140 0.000 0.954 96 S CB -0.644 62.612 63.200 0.092 0.000 0.756 96 S HN 0.472 nan 8.310 nan 0.000 0.535 97 Q N -0.055 119.906 119.800 0.268 0.000 2.282 97 Q HA 0.309 4.649 4.340 -0.000 0.000 0.205 97 Q C -1.048 175.055 176.000 0.173 0.000 0.915 97 Q CA -0.033 55.902 55.803 0.220 0.000 0.949 97 Q CB 0.103 28.965 28.738 0.207 0.000 1.035 97 Q HN 0.564 nan 8.270 nan 0.000 0.484 98 F N -0.197 119.816 119.950 0.105 0.000 2.492 98 F HA 0.246 4.773 4.527 -0.000 0.000 0.327 98 F C 0.405 176.262 175.800 0.095 0.000 1.079 98 F CA -1.486 56.581 58.000 0.111 0.000 0.967 98 F CB 1.418 40.443 39.000 0.041 0.000 1.169 98 F HN -0.147 nan 8.300 nan 0.000 0.472 99 D N 0.601 121.138 120.400 0.228 0.000 2.383 99 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 99 D C 0.411 176.807 176.300 0.160 0.000 1.170 99 D CA 0.027 54.120 54.000 0.155 0.000 0.977 99 D CB 0.965 41.833 40.800 0.112 0.000 1.120 99 D HN 0.529 nan 8.370 nan 0.000 0.481 100 D N -0.707 119.759 120.400 0.110 0.000 2.264 100 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 100 D C 1.224 177.577 176.300 0.089 0.000 0.966 100 D CA 1.061 55.115 54.000 0.091 0.000 0.864 100 D CB 0.113 40.954 40.800 0.068 0.000 0.933 100 D HN 0.292 nan 8.370 nan 0.000 0.499 101 T N -1.142 113.468 114.554 0.095 0.000 3.100 101 T HA 0.282 4.632 4.350 -0.000 0.000 0.253 101 T C 1.484 176.243 174.700 0.100 0.000 1.118 101 T CA 0.583 62.733 62.100 0.085 0.000 1.058 101 T CB 0.437 69.349 68.868 0.074 0.000 0.953 101 T HN 0.295 nan 8.240 nan 0.000 0.515 102 G N 1.864 110.758 108.800 0.156 0.000 2.140 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.211 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.211 102 G C -0.170 174.903 174.900 0.288 0.000 1.013 102 G CA -0.358 44.879 45.100 0.228 0.000 0.705 102 G HN 0.550 nan 8.290 nan 0.000 0.508 103 N N -0.856 117.991 118.700 0.245 0.000 2.725 103 N HA 0.914 5.654 4.740 -0.000 0.000 0.312 103 N C -0.322 175.350 175.510 0.271 0.000 1.295 103 N CA -0.410 52.808 53.050 0.280 0.000 0.914 103 N CB 1.015 39.572 38.487 0.117 0.000 1.177 103 N HN 0.668 nan 8.380 nan 0.000 0.601 104 F N -2.916 116.891 119.950 -0.238 0.000 2.740 104 F HA 0.461 4.988 4.527 -0.000 0.000 0.312 104 F C -1.347 174.363 175.800 -0.149 0.000 1.121 104 F CA -1.122 56.667 58.000 -0.352 0.000 0.977 104 F CB 1.199 39.677 39.000 -0.869 0.000 1.265 104 F HN 0.277 nan 8.300 nan 0.000 0.443 105 S N 2.368 117.997 115.700 -0.119 0.000 2.526 105 S HA 0.872 5.342 4.470 -0.000 0.000 0.293 105 S C -1.433 173.177 174.600 0.018 0.000 1.092 105 S CA -0.625 57.460 58.200 -0.191 0.000 0.980 105 S CB 1.297 64.410 63.200 -0.145 0.000 1.048 105 S HN 0.994 nan 8.310 nan 0.000 0.483 106 F N 1.491 121.392 119.950 -0.081 0.000 2.562 106 F HA 0.921 5.448 4.527 -0.000 0.000 0.319 106 F C 0.031 175.828 175.800 -0.005 0.000 1.154 106 F CA -0.460 57.533 58.000 -0.013 0.000 0.931 106 F CB 1.266 40.280 39.000 0.024 0.000 1.198 106 F HN 0.831 nan 8.300 nan 0.000 0.444 129 D N 2.400 122.707 120.400 -0.156 0.000 2.490 129 D HA 0.764 5.404 4.640 -0.000 0.000 0.232 129 D C -1.319 174.852 176.300 -0.215 0.000 1.053 129 D CA -0.237 53.678 54.000 -0.141 0.000 0.914 129 D CB 3.089 43.869 40.800 -0.034 0.000 1.431 129 D HN 0.298 nan 8.370 nan 0.000 0.483 130 V N 1.113 120.783 119.914 -0.408 0.000 2.653 130 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 130 V C -0.511 175.135 176.094 -0.747 0.000 1.097 130 V CA -0.495 61.475 62.300 -0.551 0.000 0.908 130 V CB 2.013 33.446 31.823 -0.651 0.000 1.024 130 V HN 0.597 nan 8.190 nan 0.000 0.435 131 T N 3.639 117.912 114.554 -0.468 0.000 2.932 131 T HA 0.791 5.141 4.350 -0.000 0.000 0.289 131 T C -0.649 173.803 174.700 -0.413 0.000 1.039 131 T CA -0.695 61.126 62.100 -0.465 0.000 1.024 131 T CB 2.312 71.007 68.868 -0.287 0.000 1.090 131 T HN 0.340 nan 8.240 nan 0.000 0.496 132 V N 2.240 121.840 119.914 -0.523 0.000 2.531 132 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 132 V C -0.252 175.764 176.094 -0.130 0.000 1.034 132 V CA -0.971 61.140 62.300 -0.314 0.000 0.865 132 V CB 1.679 33.286 31.823 -0.359 0.000 0.995 132 V HN 0.897 nan 8.190 nan 0.000 0.424 133 N N 4.927 123.589 118.700 -0.063 0.000 2.457 133 N HA 0.603 5.343 4.740 -0.000 0.000 0.250 133 N C -1.184 174.299 175.510 -0.044 0.000 0.982 133 N CA -0.464 52.555 53.050 -0.051 0.000 0.941 133 N CB 0.835 39.272 38.487 -0.083 0.000 1.120 133 N HN 0.574 nan 8.380 nan 0.000 0.505 134 L N 2.942 124.157 121.223 -0.014 0.000 2.330 134 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 134 L C -0.314 176.454 176.870 -0.170 0.000 1.013 134 L CA -0.859 53.949 54.840 -0.055 0.000 0.816 134 L CB 1.913 44.004 42.059 0.053 0.000 1.287 134 L HN 0.223 nan 8.230 nan 0.000 0.435 135 V N 1.042 120.819 119.914 -0.228 0.000 3.216 135 V HA 0.282 4.402 4.120 -0.000 0.000 0.273 135 V C -1.159 174.823 176.094 -0.186 0.000 1.664 135 V CA -0.838 61.310 62.300 -0.253 0.000 1.021 135 V CB 2.657 34.160 31.823 -0.535 0.000 1.250 135 V HN 0.752 nan 8.190 nan 0.000 0.463 136 R N 3.964 124.398 120.500 -0.110 0.000 2.590 136 R HA 0.209 4.549 4.340 -0.000 0.000 0.274 136 R C -1.861 174.474 176.300 0.057 0.000 1.061 136 R CA -0.908 55.149 56.100 -0.072 0.000 1.081 136 R CB 0.043 30.233 30.300 -0.182 0.000 0.984 136 R HN 0.513 nan 8.270 nan 0.000 0.448 137 P HA -0.232 nan 4.420 nan 0.000 0.222 137 P C 0.846 178.214 177.300 0.114 0.000 1.154 137 P CA 1.749 64.887 63.100 0.063 0.000 0.874 137 P CB 0.053 31.774 31.700 0.036 0.000 0.787 138 G N -2.630 106.278 108.800 0.179 0.000 3.639 138 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.279 138 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.279 138 G C 0.341 175.328 174.900 0.146 0.000 1.312 138 G CA -0.221 44.947 45.100 0.112 0.000 1.355 138 G HN 0.212 nan 8.290 nan 0.000 0.595 139 Y N 0.321 120.641 120.300 0.032 0.000 2.529 139 Y HA 0.118 4.668 4.550 -0.000 0.000 0.290 139 Y C 2.480 178.384 175.900 0.007 0.000 1.177 139 Y CA 0.242 58.356 58.100 0.023 0.000 1.305 139 Y CB 0.148 38.620 38.460 0.020 0.000 1.047 139 Y HN 0.361 nan 8.280 nan 0.000 0.522 140 R N -0.901 119.638 120.500 0.064 0.000 2.119 140 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 140 R C 1.633 177.895 176.300 -0.064 0.000 1.088 140 R CA 1.395 57.496 56.100 0.001 0.000 0.984 140 R CB -0.361 29.950 30.300 0.018 0.000 0.884 140 R HN 0.231 nan 8.270 nan 0.000 0.447 141 V N 1.324 121.199 119.914 -0.064 0.000 2.453 141 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 141 V C 2.409 178.430 176.094 -0.122 0.000 1.068 141 V CA 2.027 64.279 62.300 -0.080 0.000 1.070 141 V CB -0.674 31.105 31.823 -0.072 0.000 0.664 141 V HN 0.564 nan 8.190 nan 0.000 0.461 142 A N -1.097 121.599 122.820 -0.208 0.000 1.943 142 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 142 A C 2.094 179.542 177.584 -0.227 0.000 1.181 142 A CA 0.601 52.487 52.037 -0.252 0.000 0.653 142 A CB -0.154 18.600 19.000 -0.411 0.000 0.833 142 A HN 0.340 nan 8.150 nan 0.000 0.451 143 K N 0.732 120.989 120.400 -0.238 0.000 2.487 143 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 143 K C 1.093 177.648 176.600 -0.074 0.000 1.027 143 K CA 0.231 56.435 56.287 -0.139 0.000 1.054 143 K CB -0.139 32.306 32.500 -0.092 0.000 0.824 143 K HN 0.794 nan 8.250 nan 0.000 0.510 144 R N -0.028 120.430 120.500 -0.071 0.000 2.811 144 R HA 0.168 4.508 4.340 -0.000 0.000 0.237 144 R C 0.201 176.476 176.300 -0.042 0.000 1.231 144 R CA -0.150 55.923 56.100 -0.045 0.000 1.070 144 R CB 0.127 30.403 30.300 -0.040 0.000 1.126 144 R HN -0.283 nan 8.270 nan 0.000 0.540 145 D N -0.989 119.391 120.400 -0.033 0.000 3.194 145 D HA 0.093 4.733 4.640 -0.000 0.000 0.290 145 D C -0.416 175.867 176.300 -0.027 0.000 1.280 145 D CA 0.587 54.570 54.000 -0.028 0.000 1.058 145 D CB 0.160 40.947 40.800 -0.022 0.000 1.241 145 D HN 0.320 nan 8.370 nan 0.000 0.421 146 K N 1.210 121.595 120.400 -0.024 0.000 2.349 146 K HA 0.533 4.853 4.320 -0.000 0.000 0.288 146 K C 0.297 176.881 176.600 -0.026 0.000 1.058 146 K CA 0.376 56.649 56.287 -0.022 0.000 0.953 146 K CB 1.072 33.561 32.500 -0.018 0.000 0.997 146 K HN 0.176 nan 8.250 nan 0.000 0.477 147 A N 1.837 124.641 122.820 -0.026 0.000 2.826 147 A HA -0.221 4.099 4.320 -0.000 0.000 0.274 147 A C 0.554 178.116 177.584 -0.036 0.000 1.443 147 A CA 0.849 52.869 52.037 -0.028 0.000 0.833 147 A CB -2.663 16.322 19.000 -0.025 0.000 1.023 147 A HN 0.867 nan 8.150 nan 0.000 0.600 148 S N -1.363 114.312 115.700 -0.041 0.000 2.559 148 S HA 0.485 4.955 4.470 -0.000 0.000 0.282 148 S C 0.117 174.684 174.600 -0.056 0.000 1.336 148 S CA 0.726 58.893 58.200 -0.055 0.000 1.037 148 S CB 1.026 64.190 63.200 -0.059 0.000 0.853 148 S HN 1.125 nan 8.310 nan 0.000 0.523 149 R N 0.315 120.772 120.500 -0.072 0.000 2.566 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.271 149 R C -0.491 175.761 176.300 -0.080 0.000 1.071 149 R CA -0.171 55.890 56.100 -0.064 0.000 0.915 149 R CB 2.059 32.327 30.300 -0.054 0.000 1.228 149 R HN 0.824 nan 8.270 nan 0.000 0.449 150 S N 2.920 118.583 115.700 -0.062 0.000 2.580 150 S HA 0.308 4.778 4.470 -0.000 0.000 0.266 150 S C 0.191 174.769 174.600 -0.036 0.000 1.354 150 S CA -0.370 57.796 58.200 -0.056 0.000 1.008 150 S CB 0.351 63.535 63.200 -0.028 0.000 0.898 150 S HN 0.379 nan 8.310 nan 0.000 0.555 151 I N 3.643 124.210 120.570 -0.005 0.000 2.365 151 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 151 I C -2.078 174.078 176.117 0.065 0.000 1.004 151 I CA -2.816 58.510 61.300 0.044 0.000 1.311 151 I CB 0.232 38.310 38.000 0.129 0.000 1.401 151 I HN 0.441 nan 8.210 nan 0.000 0.491 152 P HA 0.074 nan 4.420 nan 0.000 0.264 152 P C 0.953 178.310 177.300 0.094 0.000 1.193 152 P CA 0.030 63.170 63.100 0.067 0.000 0.763 152 P CB 0.299 32.037 31.700 0.063 0.000 0.810 153 T N 0.088 114.684 114.554 0.070 0.000 3.026 153 T HA -0.180 4.170 4.350 -0.000 0.000 0.271 153 T C 0.993 175.736 174.700 0.071 0.000 1.149 153 T CA 1.232 63.372 62.100 0.067 0.000 1.088 153 T CB -0.449 68.449 68.868 0.050 0.000 0.857 153 T HN 0.353 nan 8.240 nan 0.000 0.551 154 K N 0.315 120.767 120.400 0.086 0.000 2.202 154 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 154 K C 1.926 178.592 176.600 0.110 0.000 1.051 154 K CA 0.643 56.982 56.287 0.086 0.000 0.977 154 K CB -0.213 32.339 32.500 0.087 0.000 0.792 154 K HN 0.425 nan 8.250 nan 0.000 0.469 155 H N 0.738 119.834 119.070 0.043 0.000 2.536 155 H HA 0.206 4.762 4.556 -0.000 0.000 0.276 155 H C -0.262 175.098 175.328 0.053 0.000 1.019 155 H CA -0.161 55.915 56.048 0.046 0.000 1.159 155 H CB 0.306 30.096 29.762 0.046 0.000 1.373 155 H HN -0.146 nan 8.280 nan 0.000 0.584 156 R N 0.499 121.051 120.500 0.087 0.000 2.528 156 R HA 0.170 4.510 4.340 -0.000 0.000 0.271 156 R C -0.737 175.567 176.300 0.007 0.000 1.056 156 R CA -1.017 55.124 56.100 0.068 0.000 1.117 156 R CB 1.102 31.452 30.300 0.083 0.000 1.085 156 R HN 0.171 nan 8.270 nan 0.000 0.530 157 L N 2.383 123.610 121.223 0.006 0.000 2.305 157 L HA 0.224 4.564 4.340 -0.000 0.000 0.281 157 L C -0.462 176.423 176.870 0.025 0.000 1.085 157 L CA 0.086 54.921 54.840 -0.008 0.000 0.813 157 L CB 0.651 42.698 42.059 -0.020 0.000 1.157 157 L HN 0.469 nan 8.230 nan 0.000 0.436 158 N N 5.011 123.722 118.700 0.019 0.000 2.482 158 N HA 0.467 5.207 4.740 -0.000 0.000 0.279 158 N C -2.007 173.524 175.510 0.035 0.000 1.182 158 N CA -1.328 51.740 53.050 0.029 0.000 0.969 158 N CB 0.707 39.203 38.487 0.015 0.000 1.201 158 N HN 0.342 nan 8.380 nan 0.000 0.523 159 P HA -0.161 nan 4.420 nan 0.000 0.216 159 P C 0.484 177.722 177.300 -0.103 0.000 1.150 159 P CA 1.438 64.549 63.100 0.019 0.000 0.837 159 P CB 0.180 31.894 31.700 0.023 0.000 0.786 160 A N -0.076 122.696 122.820 -0.080 0.000 1.897 160 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 160 A C 1.894 179.431 177.584 -0.079 0.000 1.181 160 A CA 1.822 53.797 52.037 -0.103 0.000 0.620 160 A CB -1.310 17.653 19.000 -0.063 0.000 0.821 160 A HN 0.100 nan 8.150 nan 0.000 0.443 161 D N 0.514 120.895 120.400 -0.033 0.000 2.178 161 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 161 D C 2.064 178.378 176.300 0.023 0.000 0.980 161 D CA 1.414 55.411 54.000 -0.004 0.000 0.842 161 D CB -0.400 40.398 40.800 -0.003 0.000 0.948 161 D HN 0.458 nan 8.370 nan 0.000 0.472 162 A N 0.764 123.596 122.820 0.020 0.000 1.872 162 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 162 A C 2.537 180.137 177.584 0.026 0.000 1.187 162 A CA 0.854 52.944 52.037 0.089 0.000 0.614 162 A CB -0.713 18.397 19.000 0.184 0.000 0.826 162 A HN 0.120 nan 8.150 nan 0.000 0.442 163 V N 0.298 120.096 119.914 -0.194 0.000 2.324 163 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 163 V C 3.052 179.076 176.094 -0.116 0.000 1.060 163 V CA 2.082 64.202 62.300 -0.299 0.000 1.042 163 V CB -1.445 30.131 31.823 -0.411 0.000 0.650 163 V HN 0.624 nan 8.190 nan 0.000 0.450 164 A N -0.135 122.650 122.820 -0.058 0.000 1.859 164 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 164 A C 2.128 179.738 177.584 0.043 0.000 1.198 164 A CA 2.368 54.401 52.037 -0.007 0.000 0.629 164 A CB -0.844 18.166 19.000 0.017 0.000 0.830 164 A HN 0.535 nan 8.150 nan 0.000 0.446 165 F N 0.873 120.806 119.950 -0.028 0.000 2.046 165 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 165 F C 2.038 177.847 175.800 0.014 0.000 1.123 165 F CA 2.006 60.005 58.000 -0.001 0.000 1.199 165 F CB -0.411 38.595 39.000 0.009 0.000 0.972 165 F HN 0.214 nan 8.300 nan 0.000 0.474 166 I N 0.358 120.900 120.570 -0.048 0.000 2.127 166 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 166 I C 2.472 178.498 176.117 -0.152 0.000 1.075 166 I CA 2.008 63.230 61.300 -0.129 0.000 1.334 166 I CB -0.955 37.056 38.000 0.018 0.000 1.040 166 I HN 0.263 nan 8.210 nan 0.000 0.405 167 E N 0.727 120.866 120.200 -0.103 0.000 2.160 167 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 167 E C 1.842 178.382 176.600 -0.099 0.000 0.991 167 E CA 1.286 57.633 56.400 -0.088 0.000 0.810 167 E CB -0.007 29.642 29.700 -0.086 0.000 0.742 167 E HN 0.301 nan 8.360 nan 0.000 0.466 168 S N -0.371 115.245 115.700 -0.139 0.000 2.840 168 S HA 0.033 4.503 4.470 -0.000 0.000 0.235 168 S C -0.510 174.000 174.600 -0.150 0.000 0.968 168 S CA 0.232 58.351 58.200 -0.134 0.000 1.026 168 S CB -0.045 63.084 63.200 -0.117 0.000 0.788 168 S HN 0.149 nan 8.310 nan 0.000 0.487 169 T N 1.937 116.428 114.554 -0.106 0.000 3.686 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 169 T C -1.515 173.350 174.700 0.274 0.000 1.090 169 T CA -0.436 61.696 62.100 0.053 0.000 1.659 169 T CB -0.174 68.585 68.868 -0.181 0.000 0.780 169 T HN 0.270 nan 8.240 nan 0.000 0.632 170 Y N 1.020 121.259 120.300 -0.102 0.000 3.165 170 Y HA -0.151 4.399 4.550 -0.000 0.000 0.187 170 Y C 0.370 176.227 175.900 -0.073 0.000 1.678 170 Y CA 0.566 58.620 58.100 -0.077 0.000 1.249 170 Y CB -2.209 36.211 38.460 -0.066 0.000 1.499 170 Y HN 0.955 nan 8.280 nan 0.000 0.461 171 D N -3.537 116.876 120.400 0.021 0.000 2.943 171 D HA 0.601 5.241 4.640 -0.000 0.000 0.331 171 D C -1.357 174.921 176.300 -0.036 0.000 1.375 171 D CA -0.730 53.265 54.000 -0.009 0.000 0.746 171 D CB 0.633 41.430 40.800 -0.005 0.000 1.322 171 D HN 0.044 nan 8.370 nan 0.000 0.454 172 V N -0.284 119.607 119.914 -0.037 0.000 3.158 172 V HA 0.549 4.669 4.120 -0.000 0.000 0.315 172 V C 0.884 176.949 176.094 -0.047 0.000 1.148 172 V CA -0.342 61.931 62.300 -0.046 0.000 1.042 172 V CB 1.313 33.111 31.823 -0.041 0.000 1.101 172 V HN 0.876 nan 8.190 nan 0.000 0.448 173 E N 0.434 120.597 120.200 -0.061 0.000 3.400 173 E HA 0.192 4.542 4.350 -0.000 0.000 0.525 173 E C 0.281 176.854 176.600 -0.045 0.000 0.243 173 E CA -0.295 56.058 56.400 -0.079 0.000 3.036 173 E CB -0.409 29.223 29.700 -0.112 0.000 2.308 173 E HN 0.268 nan 8.360 nan 0.000 0.376 174 V N 0.000 119.883 119.914 -0.052 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556