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 2f1d_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.111 45.100 0.018 0.000 0.502 11 R N 0.543 121.057 120.500 0.022 0.000 2.216 11 R HA 0.612 4.952 4.340 0.001 0.000 0.332 11 R C -0.618 175.689 176.300 0.011 0.000 1.056 11 R CA 0.051 56.160 56.100 0.014 0.000 0.901 11 R CB 0.834 31.143 30.300 0.015 0.000 1.039 11 R HN 0.298 nan 8.270 nan 0.000 0.456 12 I N 1.528 122.100 120.570 0.003 0.000 2.498 12 I HA 0.425 4.595 4.170 0.001 0.000 0.290 12 I C 0.294 176.407 176.117 -0.006 0.000 1.032 12 I CA -0.866 60.434 61.300 0.000 0.000 1.073 12 I CB 2.363 40.364 38.000 0.002 0.000 1.251 12 I HN 0.654 nan 8.210 nan 0.000 0.426 13 G N 4.150 112.944 108.800 -0.010 0.000 2.513 13 G HA2 0.625 4.586 3.960 0.001 0.000 0.317 13 G HA3 0.625 4.586 3.960 0.001 0.000 0.317 13 G C -1.339 173.560 174.900 -0.002 0.000 1.277 13 G CA -0.282 44.811 45.100 -0.011 0.000 0.955 13 G HN 0.619 nan 8.290 nan 0.000 0.484 14 E N 0.407 120.607 120.200 0.000 0.000 2.266 14 E HA 0.624 4.974 4.350 0.001 0.000 0.268 14 E C -1.337 175.268 176.600 0.008 0.000 0.879 14 E CA -0.681 55.725 56.400 0.010 0.000 0.762 14 E CB 2.880 32.584 29.700 0.005 0.000 1.199 14 E HN 0.275 nan 8.360 nan 0.000 0.422 15 V N 1.828 121.752 119.914 0.016 0.000 2.655 15 V HA 0.516 4.636 4.120 0.001 0.000 0.301 15 V C -0.262 175.842 176.094 0.016 0.000 1.082 15 V CA -0.919 61.386 62.300 0.008 0.000 0.899 15 V CB 1.241 33.063 31.823 -0.002 0.000 1.014 15 V HN 0.689 nan 8.190 nan 0.000 0.429 16 K N 3.061 123.468 120.400 0.011 0.000 2.123 16 K HA 0.974 5.295 4.320 0.001 0.000 0.259 16 K C -0.248 176.354 176.600 0.003 0.000 0.960 16 K CA -0.917 55.377 56.287 0.012 0.000 0.872 16 K CB 2.006 34.514 32.500 0.013 0.000 1.079 16 K HN 0.799 nan 8.250 nan 0.000 0.440 17 R N 1.249 121.750 120.500 0.002 0.000 2.725 17 R HA 0.398 4.738 4.340 0.001 0.000 0.276 17 R C -2.164 174.134 176.300 -0.003 0.000 1.189 17 R CA -0.312 55.785 56.100 -0.004 0.000 1.083 17 R CB 1.425 31.718 30.300 -0.011 0.000 1.262 17 R HN 0.458 nan 8.270 nan 0.000 0.415 18 V N 2.703 122.615 119.914 -0.004 0.000 2.769 18 V HA 0.660 4.780 4.120 0.001 0.000 0.312 18 V C 0.278 176.368 176.094 -0.007 0.000 1.061 18 V CA -0.567 61.732 62.300 -0.002 0.000 0.931 18 V CB 2.092 33.917 31.823 0.002 0.000 1.010 18 V HN 0.952 nan 8.190 nan 0.000 0.433 19 T N -0.253 114.297 114.554 -0.008 0.000 2.669 19 T HA 0.631 4.982 4.350 0.001 0.000 0.283 19 T C 1.045 175.740 174.700 -0.009 0.000 1.019 19 T CA 0.021 62.112 62.100 -0.016 0.000 1.039 19 T CB 1.605 70.453 68.868 -0.033 0.000 1.374 19 T HN 0.709 nan 8.240 nan 0.000 0.523 20 K N 0.018 120.408 120.400 -0.016 0.000 2.147 20 K HA -0.031 4.289 4.320 0.001 0.000 0.205 20 K C 1.852 178.460 176.600 0.013 0.000 1.049 20 K CA 2.229 58.513 56.287 -0.004 0.000 0.936 20 K CB -1.165 31.329 32.500 -0.011 0.000 0.722 20 K HN 0.834 nan 8.250 nan 0.000 0.446 21 E N -0.715 119.485 120.200 0.000 0.000 2.162 21 E HA 0.070 4.421 4.350 0.001 0.000 0.193 21 E C 0.974 177.617 176.600 0.072 0.000 0.953 21 E CA 0.996 57.421 56.400 0.043 0.000 0.849 21 E CB 0.793 30.470 29.700 -0.039 0.000 0.810 21 E HN 0.669 nan 8.360 nan 0.000 0.470 22 T N -1.593 112.985 114.554 0.040 0.000 2.883 22 T HA 0.394 4.744 4.350 0.001 0.000 0.296 22 T C -1.118 173.596 174.700 0.023 0.000 1.117 22 T CA -1.051 61.075 62.100 0.043 0.000 1.006 22 T CB 1.809 70.704 68.868 0.045 0.000 1.191 22 T HN -0.060 nan 8.240 nan 0.000 0.508 23 N N 1.105 119.818 118.700 0.022 0.000 2.410 23 N HA 0.520 5.261 4.740 0.001 0.000 0.287 23 N C -1.857 173.659 175.510 0.010 0.000 1.044 23 N CA -0.387 52.672 53.050 0.014 0.000 0.881 23 N CB 2.174 40.670 38.487 0.015 0.000 1.405 23 N HN 0.584 nan 8.380 nan 0.000 0.490 24 V N 1.657 121.574 119.914 0.005 0.000 2.638 24 V HA 0.548 4.669 4.120 0.001 0.000 0.306 24 V C -0.557 175.541 176.094 0.006 0.000 1.052 24 V CA -0.661 61.639 62.300 -0.000 0.000 0.885 24 V CB 1.739 33.559 31.823 -0.006 0.000 0.999 24 V HN 0.714 nan 8.190 nan 0.000 0.424 25 S N 3.853 119.557 115.700 0.006 0.000 2.619 25 S HA 0.832 5.302 4.470 0.001 0.000 0.280 25 S C -1.555 173.074 174.600 0.048 0.000 1.150 25 S CA -0.393 57.829 58.200 0.038 0.000 0.978 25 S CB 1.675 64.918 63.200 0.071 0.000 1.041 25 S HN 0.547 nan 8.310 nan 0.000 0.485 26 V N 3.303 123.265 119.914 0.081 0.000 2.612 26 V HA 0.828 4.948 4.120 0.001 0.000 0.301 26 V C -0.087 176.079 176.094 0.119 0.000 1.059 26 V CA -0.681 61.671 62.300 0.087 0.000 0.886 26 V CB 1.495 33.335 31.823 0.028 0.000 1.007 26 V HN 1.034 nan 8.190 nan 0.000 0.426 27 K N 4.673 125.186 120.400 0.188 0.000 2.376 27 K HA 0.918 5.238 4.320 0.001 0.000 0.257 27 K C -1.143 175.511 176.600 0.091 0.000 0.939 27 K CA -0.368 55.984 56.287 0.107 0.000 0.809 27 K CB 1.793 34.324 32.500 0.051 0.000 1.121 27 K HN 0.706 nan 8.250 nan 0.000 0.425 28 I N 2.262 122.857 120.570 0.040 0.000 2.499 28 I HA 0.286 4.456 4.170 0.001 0.000 0.288 28 I C -0.842 175.284 176.117 0.015 0.000 1.048 28 I CA -1.154 60.160 61.300 0.022 0.000 1.062 28 I CB 2.368 40.347 38.000 -0.036 0.000 1.238 28 I HN 0.688 nan 8.210 nan 0.000 0.426 29 N N 6.475 125.207 118.700 0.053 0.000 2.457 29 N HA 0.352 5.092 4.740 0.001 0.000 0.250 29 N C 0.525 176.118 175.510 0.137 0.000 0.982 29 N CA -0.251 52.841 53.050 0.070 0.000 0.941 29 N CB 1.441 39.971 38.487 0.073 0.000 1.120 29 N HN 0.609 nan 8.380 nan 0.000 0.505 30 L N 1.190 122.474 121.223 0.102 0.000 2.291 30 L HA 0.029 4.370 4.340 0.001 0.000 0.214 30 L C 0.014 177.046 176.870 0.270 0.000 1.120 30 L CA 0.937 55.900 54.840 0.204 0.000 0.799 30 L CB 0.115 42.221 42.059 0.078 0.000 0.925 30 L HN 0.443 nan 8.230 nan 0.000 0.446 31 D N 0.284 120.771 120.400 0.146 0.000 3.008 31 D HA 0.228 4.869 4.640 0.001 0.000 0.312 31 D C 0.606 176.943 176.300 0.062 0.000 1.361 31 D CA 0.106 54.158 54.000 0.087 0.000 0.858 31 D CB 0.848 41.679 40.800 0.053 0.000 1.098 31 D HN 0.127 nan 8.370 nan 0.000 0.482 32 G N -0.062 108.787 108.800 0.082 0.000 2.583 32 G HA2 0.293 4.254 3.960 0.001 0.000 0.280 32 G HA3 0.293 4.254 3.960 0.001 0.000 0.280 32 G C 0.796 175.701 174.900 0.008 0.000 1.376 32 G CA -0.107 45.025 45.100 0.053 0.000 1.043 32 G HN 0.100 nan 8.290 nan 0.000 0.538 33 T N -3.452 111.104 114.554 0.003 0.000 3.040 33 T HA 0.406 4.756 4.350 0.001 0.000 0.266 33 T C 1.254 175.934 174.700 -0.033 0.000 1.005 33 T CA 1.106 63.193 62.100 -0.022 0.000 0.906 33 T CB -0.188 68.671 68.868 -0.014 0.000 1.082 33 T HN 2.235 nan 8.240 nan 0.000 0.531 34 G N 1.071 109.861 108.800 -0.017 0.000 2.325 34 G HA2 -0.144 3.817 3.960 0.001 0.000 0.248 34 G HA3 -0.144 3.817 3.960 0.001 0.000 0.248 34 G C -0.258 174.646 174.900 0.006 0.000 1.108 34 G CA -0.204 44.886 45.100 -0.017 0.000 0.881 34 G HN 0.704 nan 8.290 nan 0.000 0.494 35 V N 0.722 120.653 119.914 0.029 0.000 2.372 35 V HA 0.646 4.767 4.120 0.001 0.000 0.261 35 V C 0.937 177.059 176.094 0.048 0.000 1.055 35 V CA 0.060 62.380 62.300 0.033 0.000 0.930 35 V CB 1.035 32.880 31.823 0.037 0.000 1.031 35 V HN 1.226 nan 8.190 nan 0.000 0.479 36 A N 3.777 126.617 122.820 0.032 0.000 2.289 36 A HA 0.657 4.977 4.320 0.001 0.000 0.298 36 A C 0.025 177.624 177.584 0.026 0.000 1.208 36 A CA -0.257 51.796 52.037 0.028 0.000 0.845 36 A CB 0.475 19.478 19.000 0.006 0.000 1.125 36 A HN 0.766 nan 8.150 nan 0.000 0.517 37 D N 1.373 121.789 120.400 0.028 0.000 3.060 37 D HA 0.250 4.891 4.640 0.001 0.000 0.326 37 D C -0.966 175.312 176.300 -0.037 0.000 1.253 37 D CA 0.079 54.098 54.000 0.032 0.000 0.737 37 D CB 0.309 41.181 40.800 0.118 0.000 1.260 37 D HN 0.225 nan 8.370 nan 0.000 0.542 38 S N 0.128 115.794 115.700 -0.056 0.000 2.449 38 S HA 0.614 5.085 4.470 0.001 0.000 0.310 38 S C -0.577 173.972 174.600 -0.084 0.000 1.096 38 S CA -0.614 57.529 58.200 -0.094 0.000 1.095 38 S CB 1.721 64.863 63.200 -0.096 0.000 1.007 38 S HN 0.108 nan 8.310 nan 0.000 0.474 39 S N 1.899 117.540 115.700 -0.098 0.000 2.620 39 S HA 0.328 4.798 4.470 0.001 0.000 0.244 39 S C 0.557 175.119 174.600 -0.063 0.000 1.192 39 S CA -0.659 57.500 58.200 -0.068 0.000 1.148 39 S CB 0.079 63.249 63.200 -0.050 0.000 1.106 39 S HN 0.700 nan 8.310 nan 0.000 0.474 40 S N 2.063 117.732 115.700 -0.052 0.000 2.512 40 S HA 0.413 4.884 4.470 0.001 0.000 0.216 40 S C 1.509 176.105 174.600 -0.007 0.000 1.006 40 S CA 0.371 58.551 58.200 -0.033 0.000 0.915 40 S CB 0.326 63.505 63.200 -0.036 0.000 0.824 40 S HN 1.691 nan 8.310 nan 0.000 0.497 41 G N 1.521 110.317 108.800 -0.006 0.000 2.176 41 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 41 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 41 G C -0.041 174.873 174.900 0.024 0.000 0.979 41 G CA 0.246 45.354 45.100 0.013 0.000 0.641 41 G HN 0.613 nan 8.290 nan 0.000 0.530 42 I N 0.595 121.170 120.570 0.009 0.000 2.537 42 I HA 0.252 4.422 4.170 0.001 0.000 0.276 42 I C -1.399 174.703 176.117 -0.025 0.000 1.063 42 I CA -2.352 58.960 61.300 0.020 0.000 1.144 42 I CB 1.933 39.953 38.000 0.033 0.000 1.252 42 I HN -0.187 nan 8.210 nan 0.000 0.480 43 P HA -0.227 nan 4.420 nan 0.000 0.216 43 P C 1.573 178.849 177.300 -0.041 0.000 1.154 43 P CA 1.527 64.620 63.100 -0.011 0.000 0.865 43 P CB 0.171 31.885 31.700 0.024 0.000 0.789 44 F N -0.248 119.610 119.950 -0.155 0.000 2.146 44 F HA -0.113 4.415 4.527 0.001 0.000 0.298 44 F C 2.041 177.608 175.800 -0.387 0.000 1.096 44 F CA 0.985 58.855 58.000 -0.217 0.000 1.275 44 F CB -0.863 37.999 39.000 -0.230 0.000 1.008 44 F HN -0.240 nan 8.300 nan 0.000 0.480 45 L N 0.361 121.295 121.223 -0.482 0.000 2.141 45 L HA -0.174 4.167 4.340 0.001 0.000 0.209 45 L C 1.849 178.423 176.870 -0.493 0.000 1.094 45 L CA 1.827 56.301 54.840 -0.609 0.000 0.763 45 L CB -1.008 40.771 42.059 -0.467 0.000 0.908 45 L HN 0.001 nan 8.230 nan 0.000 0.437 46 D N -1.250 118.962 120.400 -0.312 0.000 2.123 46 D HA -0.253 4.388 4.640 0.001 0.000 0.196 46 D C 2.027 178.175 176.300 -0.253 0.000 0.992 46 D CA 1.613 55.478 54.000 -0.225 0.000 0.833 46 D CB -0.187 40.536 40.800 -0.129 0.000 0.954 46 D HN 0.513 nan 8.370 nan 0.000 0.455 47 H N -0.198 118.616 119.070 -0.426 0.000 2.387 47 H HA -0.012 4.545 4.556 0.001 0.000 0.299 47 H C 1.863 176.879 175.328 -0.520 0.000 1.090 47 H CA 1.296 57.085 56.048 -0.431 0.000 1.332 47 H CB 0.022 29.482 29.762 -0.503 0.000 1.386 47 H HN -0.023 nan 8.280 nan 0.000 0.516 48 M N -0.542 118.564 119.600 -0.824 0.000 2.288 48 M HA -0.042 4.439 4.480 0.001 0.000 0.266 48 M C 2.271 178.057 176.300 -0.856 0.000 1.072 48 M CA 0.815 55.457 55.300 -1.097 0.000 1.132 48 M CB -0.594 30.911 32.600 -1.825 0.000 1.386 48 M HN 0.323 nan 8.290 nan 0.000 0.432 49 L N -0.104 120.739 121.223 -0.634 0.000 2.217 49 L HA -0.190 4.151 4.340 0.001 0.000 0.211 49 L C 1.422 178.197 176.870 -0.158 0.000 1.107 49 L CA 0.861 55.522 54.840 -0.297 0.000 0.783 49 L CB -0.588 41.340 42.059 -0.217 0.000 0.919 49 L HN 0.229 nan 8.230 nan 0.000 0.442 50 D N -0.809 119.463 120.400 -0.214 0.000 2.317 50 D HA -0.107 4.533 4.640 0.001 0.000 0.211 50 D C 2.212 178.449 176.300 -0.104 0.000 0.966 50 D CA 0.619 54.543 54.000 -0.126 0.000 0.876 50 D CB 0.165 40.898 40.800 -0.113 0.000 0.927 50 D HN 0.260 nan 8.370 nan 0.000 0.519 51 Q N -0.184 119.513 119.800 -0.173 0.000 2.354 51 Q HA 0.042 4.382 4.340 0.001 0.000 0.203 51 Q C 2.026 178.086 176.000 0.099 0.000 0.933 51 Q CA 0.076 55.856 55.803 -0.038 0.000 0.901 51 Q CB 0.048 28.668 28.738 -0.197 0.000 1.007 51 Q HN 0.264 nan 8.270 nan 0.000 0.495 52 L N 1.055 122.342 121.223 0.108 0.000 2.027 52 L HA -0.024 4.317 4.340 0.001 0.000 0.206 52 L C 2.104 179.125 176.870 0.252 0.000 1.074 52 L CA 2.081 57.085 54.840 0.274 0.000 0.745 52 L CB -0.933 41.345 42.059 0.365 0.000 0.898 52 L HN 0.088 nan 8.230 nan 0.000 0.433 53 A N -1.467 121.460 122.820 0.179 0.000 1.873 53 A HA -0.214 4.107 4.320 0.001 0.000 0.215 53 A C 2.515 180.119 177.584 0.033 0.000 1.186 53 A CA 1.901 54.018 52.037 0.134 0.000 0.616 53 A CB -1.243 17.816 19.000 0.099 0.000 0.823 53 A HN 0.524 nan 8.150 nan 0.000 0.442 54 S N -1.765 113.960 115.700 0.041 0.000 2.474 54 S HA -0.145 4.325 4.470 0.001 0.000 0.235 54 S C 1.669 176.191 174.600 -0.130 0.000 0.997 54 S CA 1.308 59.491 58.200 -0.027 0.000 0.949 54 S CB -0.476 62.722 63.200 -0.004 0.000 0.766 54 S HN 0.731 nan 8.310 nan 0.000 0.517 55 H N -1.552 117.458 119.070 -0.100 0.000 2.788 55 H HA 0.256 4.813 4.556 0.001 0.000 0.262 55 H C 2.042 177.223 175.328 -0.244 0.000 0.968 55 H CA 0.687 56.654 56.048 -0.136 0.000 1.218 55 H CB 0.029 29.739 29.762 -0.087 0.000 1.443 55 H HN 0.497 nan 8.280 nan 0.000 0.478 56 G N 0.643 109.310 108.800 -0.222 0.000 3.042 56 G HA2 0.137 4.098 3.960 0.001 0.000 0.212 56 G HA3 0.137 4.098 3.960 0.001 0.000 0.212 56 G C 0.700 175.070 174.900 -0.884 0.000 1.166 56 G CA -0.245 44.452 45.100 -0.671 0.000 0.767 56 G HN 0.309 nan 8.290 nan 0.000 0.546 57 L N -0.372 120.572 121.223 -0.465 0.000 3.678 57 L HA -0.184 4.157 4.340 0.001 0.000 0.425 57 L C -0.415 176.269 176.870 -0.310 0.000 1.240 57 L CA -0.049 54.601 54.840 -0.317 0.000 0.876 57 L CB -2.109 39.799 42.059 -0.250 0.000 1.766 57 L HN 0.186 nan 8.230 nan 0.000 0.917 58 F N -0.582 119.367 119.950 -0.001 0.000 2.397 58 F HA 0.398 4.925 4.527 0.001 0.000 0.331 58 F C 1.039 176.849 175.800 0.016 0.000 1.090 58 F CA -1.032 56.974 58.000 0.010 0.000 1.065 58 F CB 0.836 39.851 39.000 0.024 0.000 1.184 58 F HN -0.073 nan 8.300 nan 0.000 0.499 59 D N 2.000 122.531 120.400 0.219 0.000 2.280 59 D HA 0.364 5.004 4.640 0.001 0.000 0.243 59 D C -0.722 175.665 176.300 0.146 0.000 1.129 59 D CA 0.014 54.097 54.000 0.138 0.000 0.848 59 D CB 1.924 42.779 40.800 0.092 0.000 1.107 59 D HN 0.066 nan 8.370 nan 0.000 0.471 60 V N 3.793 123.787 119.914 0.134 0.000 2.376 60 V HA 0.144 4.265 4.120 0.001 0.000 0.287 60 V C -0.396 175.772 176.094 0.124 0.000 1.015 60 V CA -0.699 61.673 62.300 0.121 0.000 0.834 60 V CB 1.595 33.486 31.823 0.112 0.000 1.001 60 V HN 0.548 nan 8.190 nan 0.000 0.428 61 H N 4.936 124.022 119.070 0.027 0.000 2.539 61 H HA 0.738 5.294 4.556 0.001 0.000 0.332 61 H C -1.850 173.486 175.328 0.014 0.000 1.031 61 H CA -0.394 55.663 56.048 0.016 0.000 1.206 61 H CB 2.037 31.807 29.762 0.013 0.000 1.446 61 H HN 0.426 nan 8.280 nan 0.000 0.496 62 V N 5.939 125.590 119.914 -0.439 0.000 2.638 62 V HA 0.409 4.529 4.120 0.001 0.000 0.306 62 V C -0.391 175.452 176.094 -0.417 0.000 1.052 62 V CA -0.738 61.362 62.300 -0.334 0.000 0.885 62 V CB 2.141 33.885 31.823 -0.132 0.000 0.999 62 V HN 0.726 nan 8.190 nan 0.000 0.424 63 R N 2.372 122.693 120.500 -0.298 0.000 2.574 63 R HA 0.886 5.226 4.340 0.001 0.000 0.288 63 R C -1.008 175.249 176.300 -0.071 0.000 1.004 63 R CA -0.004 55.997 56.100 -0.165 0.000 0.895 63 R CB 2.103 32.334 30.300 -0.115 0.000 1.191 63 R HN 1.029 nan 8.270 nan 0.000 0.444 64 A N 1.631 124.426 122.820 -0.042 0.000 2.594 64 A HA 0.677 4.998 4.320 0.001 0.000 0.296 64 A C -1.432 176.153 177.584 0.002 0.000 1.061 64 A CA -0.737 51.292 52.037 -0.013 0.000 0.689 64 A CB 1.885 20.878 19.000 -0.010 0.000 1.280 64 A HN 0.572 nan 8.150 nan 0.000 0.406 65 T N 0.235 114.798 114.554 0.016 0.000 2.886 65 T HA 0.849 5.199 4.350 0.001 0.000 0.292 65 T C 0.081 174.809 174.700 0.047 0.000 1.012 65 T CA -0.105 62.012 62.100 0.028 0.000 0.982 65 T CB 1.915 70.798 68.868 0.024 0.000 1.018 65 T HN 1.803 nan 8.240 nan 0.000 0.451 66 G N 0.420 109.261 108.800 0.068 0.000 2.721 66 G HA2 0.523 4.483 3.960 0.001 0.000 0.296 66 G HA3 0.523 4.483 3.960 0.001 0.000 0.296 66 G C -1.112 173.876 174.900 0.146 0.000 1.383 66 G CA -0.977 44.182 45.100 0.099 0.000 0.788 66 G HN 0.567 nan 8.290 nan 0.000 0.500 67 D N 0.581 121.086 120.400 0.176 0.000 2.396 67 D HA 0.071 4.711 4.640 0.001 0.000 0.255 67 D C 2.119 178.481 176.300 0.104 0.000 1.224 67 D CA -0.146 53.981 54.000 0.213 0.000 0.894 67 D CB 0.121 40.990 40.800 0.115 0.000 0.939 67 D HN 0.132 nan 8.370 nan 0.000 0.506 68 V N 1.778 121.777 119.914 0.142 0.000 2.363 68 V HA -0.393 3.728 4.120 0.001 0.000 0.254 68 V C 2.571 178.698 176.094 0.054 0.000 1.074 68 V CA 2.224 64.570 62.300 0.077 0.000 1.069 68 V CB -1.012 30.865 31.823 0.090 0.000 0.659 68 V HN 0.629 nan 8.190 nan 0.000 0.455 69 H N -0.327 118.746 119.070 0.005 0.000 2.460 69 H HA -0.146 4.410 4.556 0.001 0.000 0.297 69 H C 2.059 177.380 175.328 -0.011 0.000 1.103 69 H CA 2.184 58.232 56.048 0.000 0.000 1.292 69 H CB -0.498 29.267 29.762 0.005 0.000 1.376 69 H HN 0.469 nan 8.280 nan 0.000 0.531 70 I N -0.030 120.200 120.570 -0.568 0.000 2.260 70 I HA 0.001 4.172 4.170 0.001 0.000 0.237 70 I C 0.404 176.390 176.117 -0.218 0.000 1.075 70 I CA 1.101 62.166 61.300 -0.391 0.000 1.376 70 I CB 0.123 37.860 38.000 -0.438 0.000 1.107 70 I HN 0.133 nan 8.210 nan 0.000 0.420 71 D N -1.327 118.946 120.400 -0.211 0.000 2.653 71 D HA 0.128 4.768 4.640 0.001 0.000 0.258 71 D C -0.948 175.293 176.300 -0.098 0.000 1.252 71 D CA -0.447 53.461 54.000 -0.152 0.000 0.777 71 D CB 1.447 42.113 40.800 -0.224 0.000 1.339 71 D HN -0.149 nan 8.370 nan 0.000 0.422 72 D N -0.538 119.841 120.400 -0.034 0.000 2.340 72 D HA 0.013 4.654 4.640 0.001 0.000 0.220 72 D C 1.307 177.614 176.300 0.011 0.000 1.039 72 D CA 0.417 54.428 54.000 0.019 0.000 0.866 72 D CB -0.026 40.823 40.800 0.082 0.000 0.913 72 D HN 0.453 nan 8.370 nan 0.000 0.523 73 H N -0.074 118.919 119.070 -0.127 0.000 2.353 73 H HA -0.075 4.481 4.556 0.001 0.000 0.300 73 H C 1.643 176.964 175.328 -0.011 0.000 1.090 73 H CA 1.920 57.912 56.048 -0.094 0.000 1.327 73 H CB 0.163 29.854 29.762 -0.118 0.000 1.383 73 H HN 0.334 nan 8.280 nan 0.000 0.508 74 H N -1.888 117.244 119.070 0.103 0.000 2.395 74 H HA -0.052 4.505 4.556 0.001 0.000 0.299 74 H C 1.902 177.216 175.328 -0.023 0.000 1.070 74 H CA 1.200 57.279 56.048 0.052 0.000 1.356 74 H CB 0.351 30.149 29.762 0.060 0.000 1.401 74 H HN 0.353 nan 8.280 nan 0.000 0.524 75 T N 0.285 114.908 114.554 0.115 0.000 2.896 75 T HA -0.148 4.203 4.350 0.001 0.000 0.263 75 T C 1.810 176.530 174.700 0.034 0.000 1.050 75 T CA 0.891 63.030 62.100 0.066 0.000 1.140 75 T CB -0.171 68.738 68.868 0.069 0.000 0.877 75 T HN 0.452 nan 8.240 nan 0.000 0.457 76 N N 1.154 119.867 118.700 0.022 0.000 2.188 76 N HA -0.163 4.577 4.740 0.001 0.000 0.184 76 N C 1.986 177.460 175.510 -0.060 0.000 1.018 76 N CA 1.369 54.453 53.050 0.057 0.000 0.858 76 N CB 0.026 38.562 38.487 0.082 0.000 0.989 76 N HN 0.572 nan 8.380 nan 0.000 0.426 77 E N 0.151 120.201 120.200 -0.250 0.000 2.072 77 E HA -0.148 4.202 4.350 0.001 0.000 0.190 77 E C 1.081 177.564 176.600 -0.194 0.000 0.982 77 E CA 1.280 57.454 56.400 -0.377 0.000 0.803 77 E CB 0.056 29.454 29.700 -0.503 0.000 0.755 77 E HN 0.268 nan 8.360 nan 0.000 0.453 78 D N 0.394 120.734 120.400 -0.101 0.000 2.123 78 D HA -0.079 4.561 4.640 0.001 0.000 0.200 78 D C 2.065 178.327 176.300 -0.064 0.000 0.976 78 D CA 0.757 54.718 54.000 -0.065 0.000 0.831 78 D CB -0.124 40.661 40.800 -0.026 0.000 0.974 78 D HN 0.281 nan 8.370 nan 0.000 0.469 79 I N 1.395 121.943 120.570 -0.037 0.000 2.118 79 I HA -0.316 3.854 4.170 0.001 0.000 0.241 79 I C 2.470 178.531 176.117 -0.093 0.000 1.070 79 I CA 1.314 62.603 61.300 -0.018 0.000 1.327 79 I CB -0.254 37.782 38.000 0.060 0.000 1.034 79 I HN -0.067 nan 8.210 nan 0.000 0.405 80 A N 0.618 123.309 122.820 -0.215 0.000 1.940 80 A HA -0.197 4.123 4.320 0.001 0.000 0.219 80 A C 2.280 179.635 177.584 -0.383 0.000 1.176 80 A CA 1.623 53.293 52.037 -0.612 0.000 0.631 80 A CB -0.873 17.598 19.000 -0.881 0.000 0.814 80 A HN 0.423 nan 8.150 nan 0.000 0.446 81 L N -1.164 119.922 121.223 -0.230 0.000 2.109 81 L HA -0.120 4.220 4.340 0.001 0.000 0.207 81 L C 3.054 179.858 176.870 -0.111 0.000 1.086 81 L CA 0.911 55.661 54.840 -0.150 0.000 0.760 81 L CB -0.422 41.576 42.059 -0.102 0.000 0.910 81 L HN 0.428 nan 8.230 nan 0.000 0.437 82 A N 0.221 122.984 122.820 -0.094 0.000 1.898 82 A HA -0.136 4.184 4.320 0.001 0.000 0.216 82 A C 2.208 179.757 177.584 -0.059 0.000 1.181 82 A CA 1.258 53.260 52.037 -0.059 0.000 0.620 82 A CB -0.595 18.382 19.000 -0.038 0.000 0.819 82 A HN 0.312 nan 8.150 nan 0.000 0.442 83 I N -0.137 120.387 120.570 -0.077 0.000 2.208 83 I HA -0.232 3.938 4.170 0.001 0.000 0.245 83 I C 2.654 178.731 176.117 -0.067 0.000 1.097 83 I CA 1.203 62.468 61.300 -0.058 0.000 1.363 83 I CB -0.506 37.471 38.000 -0.038 0.000 1.051 83 I HN 0.407 nan 8.210 nan 0.000 0.413 84 G N -0.270 108.471 108.800 -0.098 0.000 2.402 84 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 84 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 84 G C 1.663 176.531 174.900 -0.053 0.000 1.162 84 G CA 1.254 46.311 45.100 -0.071 0.000 0.777 84 G HN 0.261 nan 8.290 nan 0.000 0.539 85 T N 1.390 115.912 114.554 -0.053 0.000 2.821 85 T HA 0.053 4.403 4.350 0.001 0.000 0.267 85 T C 2.793 177.473 174.700 -0.034 0.000 1.046 85 T CA 1.446 63.523 62.100 -0.039 0.000 1.139 85 T CB -0.263 68.584 68.868 -0.035 0.000 0.871 85 T HN 0.357 nan 8.240 nan 0.000 0.454 86 A N 1.019 123.818 122.820 -0.035 0.000 1.898 86 A HA 0.050 4.371 4.320 0.001 0.000 0.216 86 A C 2.160 179.718 177.584 -0.043 0.000 1.181 86 A CA 0.981 53.000 52.037 -0.030 0.000 0.620 86 A CB -0.760 18.227 19.000 -0.021 0.000 0.819 86 A HN 0.385 nan 8.150 nan 0.000 0.442 87 L N -0.819 120.370 121.223 -0.057 0.000 2.127 87 L HA -0.118 4.222 4.340 0.001 0.000 0.211 87 L C 2.183 179.019 176.870 -0.057 0.000 1.089 87 L CA 1.478 56.272 54.840 -0.077 0.000 0.757 87 L CB -0.530 41.483 42.059 -0.076 0.000 0.899 87 L HN 0.405 nan 8.230 nan 0.000 0.434 88 L N -1.008 120.190 121.223 -0.041 0.000 2.095 88 L HA -0.122 4.219 4.340 0.001 0.000 0.204 88 L C 2.385 179.238 176.870 -0.027 0.000 1.080 88 L CA 1.644 56.465 54.840 -0.032 0.000 0.759 88 L CB -0.693 41.349 42.059 -0.028 0.000 0.914 88 L HN 0.168 nan 8.230 nan 0.000 0.439 89 K N -0.467 119.918 120.400 -0.025 0.000 2.026 89 K HA -0.106 4.214 4.320 0.001 0.000 0.208 89 K C 2.086 178.674 176.600 -0.019 0.000 1.048 89 K CA 1.493 57.769 56.287 -0.019 0.000 0.929 89 K CB -0.401 32.089 32.500 -0.017 0.000 0.713 89 K HN 0.440 nan 8.250 nan 0.000 0.439 90 A N 1.350 124.155 122.820 -0.025 0.000 1.902 90 A HA -0.140 4.181 4.320 0.001 0.000 0.217 90 A C 2.128 179.700 177.584 -0.019 0.000 1.181 90 A CA 1.261 53.285 52.037 -0.023 0.000 0.623 90 A CB -0.682 18.297 19.000 -0.034 0.000 0.818 90 A HN 0.177 nan 8.150 nan 0.000 0.443 91 L N -1.291 119.916 121.223 -0.027 0.000 2.079 91 L HA -0.072 4.268 4.340 0.001 0.000 0.210 91 L C 2.210 179.073 176.870 -0.012 0.000 1.081 91 L CA 0.931 55.759 54.840 -0.020 0.000 0.752 91 L CB -1.068 40.975 42.059 -0.028 0.000 0.896 91 L HN 0.690 nan 8.230 nan 0.000 0.433 92 G N -0.232 108.560 108.800 -0.013 0.000 2.634 92 G HA2 -0.528 3.432 3.960 0.001 0.000 0.318 92 G HA3 -0.528 3.432 3.960 0.001 0.000 0.318 92 G C 0.905 175.800 174.900 -0.007 0.000 1.207 92 G CA 1.123 46.218 45.100 -0.009 0.000 0.987 92 G HN 0.363 nan 8.290 nan 0.000 0.547 93 E N 0.995 121.193 120.200 -0.004 0.000 2.418 93 E HA 0.159 4.510 4.350 0.001 0.000 0.197 93 E C 1.444 178.043 176.600 -0.001 0.000 1.026 93 E CA 1.532 57.931 56.400 -0.002 0.000 0.862 93 E CB -0.503 29.198 29.700 0.001 0.000 0.799 93 E HN 1.285 nan 8.360 nan 0.000 0.518 94 R N -1.960 118.538 120.500 -0.002 0.000 3.531 94 R HA -0.131 4.210 4.340 0.001 0.000 0.280 94 R C 0.468 176.772 176.300 0.007 0.000 1.130 94 R CA 0.827 56.926 56.100 -0.001 0.000 0.757 94 R CB -2.994 27.301 30.300 -0.009 0.000 1.218 94 R HN 0.606 nan 8.270 nan 0.000 0.454 95 K N 1.224 121.630 120.400 0.009 0.000 2.294 95 K HA 0.404 4.725 4.320 0.001 0.000 0.288 95 K C 1.263 177.874 176.600 0.018 0.000 1.072 95 K CA 0.606 56.901 56.287 0.013 0.000 0.960 95 K CB 0.080 32.587 32.500 0.011 0.000 1.043 95 K HN 0.791 nan 8.250 nan 0.000 0.455 96 G N 1.900 110.714 108.800 0.023 0.000 2.176 96 G HA2 -0.226 3.735 3.960 0.001 0.000 0.252 96 G HA3 -0.226 3.735 3.960 0.001 0.000 0.252 96 G C 0.291 175.212 174.900 0.035 0.000 1.024 96 G CA 0.391 45.508 45.100 0.029 0.000 0.755 96 G HN 1.521 nan 8.290 nan 0.000 0.507 97 I N -3.811 116.781 120.570 0.036 0.000 2.834 97 I HA 0.503 4.674 4.170 0.001 0.000 0.305 97 I C 1.389 177.545 176.117 0.065 0.000 1.008 97 I CA -1.063 60.262 61.300 0.042 0.000 1.273 97 I CB 0.479 38.497 38.000 0.030 0.000 1.432 97 I HN -0.161 nan 8.210 nan 0.000 0.557 98 N N 1.281 120.028 118.700 0.078 0.000 2.166 98 N HA -0.161 4.579 4.740 0.001 0.000 0.186 98 N C 1.270 176.891 175.510 0.186 0.000 1.019 98 N CA 1.315 54.441 53.050 0.127 0.000 0.856 98 N CB -0.461 38.099 38.487 0.121 0.000 0.993 98 N HN 0.734 nan 8.380 nan 0.000 0.426 99 R N -2.349 118.202 120.500 0.085 0.000 2.902 99 R HA -0.217 4.124 4.340 0.001 0.000 0.237 99 R C -0.691 175.520 176.300 -0.149 0.000 0.777 99 R CA 1.391 57.463 56.100 -0.046 0.000 1.747 99 R CB -1.302 28.946 30.300 -0.087 0.000 1.248 99 R HN 0.154 nan 8.270 nan 0.000 0.577 100 F N 0.206 120.177 119.950 0.035 0.000 2.399 100 F HA 0.579 5.107 4.527 0.001 0.000 0.334 100 F C 1.021 176.848 175.800 0.045 0.000 1.097 100 F CA 0.299 58.324 58.000 0.043 0.000 1.076 100 F CB 1.902 40.930 39.000 0.047 0.000 1.162 100 F HN 0.136 nan 8.300 nan 0.000 0.495 101 G N 1.162 110.085 108.800 0.205 0.000 2.591 101 G HA2 0.497 4.457 3.960 0.001 0.000 0.306 101 G HA3 0.497 4.457 3.960 0.001 0.000 0.306 101 G C -2.300 172.705 174.900 0.174 0.000 1.334 101 G CA -0.512 44.682 45.100 0.156 0.000 0.981 101 G HN 0.509 nan 8.290 nan 0.000 0.491 102 D N 0.337 120.856 120.400 0.199 0.000 2.788 102 D HA 0.615 5.256 4.640 0.001 0.000 0.247 102 D C -1.876 174.621 176.300 0.329 0.000 1.236 102 D CA -0.457 53.678 54.000 0.225 0.000 0.898 102 D CB 1.449 42.384 40.800 0.225 0.000 1.401 102 D HN 0.150 nan 8.370 nan 0.000 0.549 103 F N 2.260 122.283 119.950 0.122 0.000 2.630 103 F HA 0.364 4.892 4.527 0.001 0.000 0.325 103 F C -0.888 175.030 175.800 0.197 0.000 1.184 103 F CA -0.358 57.722 58.000 0.134 0.000 1.011 103 F CB 1.987 41.032 39.000 0.074 0.000 1.268 103 F HN 0.124 nan 8.300 nan 0.000 0.480 104 T N 4.685 119.099 114.554 -0.233 0.000 2.799 104 T HA 0.766 5.117 4.350 0.001 0.000 0.286 104 T C -0.418 174.122 174.700 -0.266 0.000 0.973 104 T CA -0.431 61.600 62.100 -0.114 0.000 1.035 104 T CB 1.251 70.035 68.868 -0.141 0.000 0.932 104 T HN 0.730 nan 8.240 nan 0.000 0.469 105 A N 5.211 128.052 122.820 0.035 0.000 2.343 105 A HA 0.805 5.126 4.320 0.001 0.000 0.308 105 A C -2.816 174.809 177.584 0.068 0.000 1.092 105 A CA -1.906 50.212 52.037 0.134 0.000 0.751 105 A CB 1.320 20.502 19.000 0.303 0.000 1.203 105 A HN 0.542 nan 8.150 nan 0.000 0.452 106 P HA 0.547 nan 4.420 nan 0.000 0.290 106 P C -1.221 176.091 177.300 0.019 0.000 1.275 106 P CA -0.514 62.601 63.100 0.026 0.000 0.841 106 P CB 1.824 33.531 31.700 0.011 0.000 1.042 107 L N 2.869 124.083 121.223 -0.015 0.000 2.471 107 L HA 0.443 4.783 4.340 0.001 0.000 0.263 107 L C 0.029 176.802 176.870 -0.162 0.000 0.985 107 L CA 0.219 55.004 54.840 -0.092 0.000 0.868 107 L CB -0.052 41.939 42.059 -0.112 0.000 1.203 107 L HN 0.346 nan 8.230 nan 0.000 0.429 108 D N 1.748 122.075 120.400 -0.121 0.000 4.072 108 D HA -0.318 4.323 4.640 0.001 0.000 0.146 108 D C 1.088 177.398 176.300 0.017 0.000 0.777 108 D CA 1.999 55.965 54.000 -0.057 0.000 1.099 108 D CB -0.352 40.394 40.800 -0.089 0.000 0.497 108 D HN 0.779 nan 8.370 nan 0.000 0.483 109 E N 2.359 122.610 120.200 0.085 0.000 2.216 109 E HA 0.142 4.492 4.350 0.001 0.000 0.192 109 E C 0.727 177.375 176.600 0.080 0.000 0.988 109 E CA 1.097 57.551 56.400 0.090 0.000 0.834 109 E CB -0.217 29.552 29.700 0.115 0.000 0.772 109 E HN 0.480 nan 8.360 nan 0.000 0.479 110 A N 1.287 124.167 122.820 0.100 0.000 2.371 110 A HA 0.492 4.812 4.320 0.001 0.000 0.257 110 A C -0.493 177.119 177.584 0.046 0.000 1.089 110 A CA -0.421 51.666 52.037 0.083 0.000 0.794 110 A CB 0.353 19.427 19.000 0.123 0.000 1.029 110 A HN 0.277 nan 8.150 nan 0.000 0.488 111 L N 3.440 124.684 121.223 0.035 0.000 2.541 111 L HA 0.505 4.846 4.340 0.001 0.000 0.266 111 L C -1.518 175.367 176.870 0.024 0.000 0.966 111 L CA -0.096 54.757 54.840 0.021 0.000 0.871 111 L CB 1.424 43.485 42.059 0.003 0.000 1.232 111 L HN 0.558 nan 8.230 nan 0.000 0.408 112 I N 3.850 124.443 120.570 0.039 0.000 2.465 112 I HA 0.347 4.518 4.170 0.001 0.000 0.291 112 I C -0.211 175.966 176.117 0.100 0.000 1.014 112 I CA -0.478 60.848 61.300 0.044 0.000 1.093 112 I CB 1.623 39.635 38.000 0.020 0.000 1.267 112 I HN 0.678 nan 8.210 nan 0.000 0.431 113 H N 5.499 124.555 119.070 -0.023 0.000 2.473 113 H HA 0.624 5.180 4.556 0.001 0.000 0.327 113 H C -1.452 173.889 175.328 0.021 0.000 1.105 113 H CA -0.565 55.481 56.048 -0.004 0.000 1.280 113 H CB 1.935 31.689 29.762 -0.014 0.000 1.450 113 H HN 0.330 nan 8.280 nan 0.000 0.492 114 V N 4.164 123.913 119.914 -0.275 0.000 2.482 114 V HA 0.131 4.252 4.120 0.001 0.000 0.295 114 V C -0.357 175.548 176.094 -0.316 0.000 1.026 114 V CA -0.581 61.582 62.300 -0.228 0.000 0.856 114 V CB 1.608 33.440 31.823 0.014 0.000 1.001 114 V HN 0.714 nan 8.190 nan 0.000 0.424 115 S N 5.435 120.977 115.700 -0.263 0.000 2.478 115 S HA 0.898 5.369 4.470 0.001 0.000 0.312 115 S C -0.771 173.872 174.600 0.071 0.000 1.094 115 S CA -0.493 57.673 58.200 -0.057 0.000 1.081 115 S CB 0.934 64.136 63.200 0.005 0.000 1.007 115 S HN 0.680 nan 8.310 nan 0.000 0.475 116 L N 2.068 123.348 121.223 0.095 0.000 2.341 116 L HA 0.970 5.310 4.340 0.001 0.000 0.254 116 L C -1.321 175.560 176.870 0.017 0.000 1.040 116 L CA -0.735 54.143 54.840 0.064 0.000 0.837 116 L CB 1.917 44.017 42.059 0.068 0.000 1.425 116 L HN 0.452 nan 8.230 nan 0.000 0.414 117 D N 0.866 121.209 120.400 -0.096 0.000 2.470 117 D HA 0.306 4.947 4.640 0.001 0.000 0.233 117 D C -1.191 174.957 176.300 -0.252 0.000 1.372 117 D CA -0.195 53.592 54.000 -0.356 0.000 0.994 117 D CB 1.151 41.699 40.800 -0.421 0.000 1.377 117 D HN 0.762 nan 8.370 nan 0.000 0.586 118 L N 3.527 124.607 121.223 -0.237 0.000 2.451 118 L HA 0.132 4.472 4.340 0.001 0.000 0.272 118 L C 1.544 178.325 176.870 -0.147 0.000 1.258 118 L CA -0.039 54.718 54.840 -0.139 0.000 1.132 118 L CB -0.322 41.677 42.059 -0.100 0.000 1.361 118 L HN 0.406 nan 8.230 nan 0.000 0.438 119 S N -0.343 115.285 115.700 -0.120 0.000 2.468 119 S HA 0.204 4.675 4.470 0.001 0.000 0.226 119 S C 1.500 176.068 174.600 -0.052 0.000 1.051 119 S CA 0.419 58.558 58.200 -0.103 0.000 0.943 119 S CB 0.781 63.930 63.200 -0.085 0.000 0.810 119 S HN 0.734 nan 8.310 nan 0.000 0.509 120 G N 1.395 110.173 108.800 -0.036 0.000 2.238 120 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 120 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 120 G C 0.044 174.939 174.900 -0.007 0.000 0.996 120 G CA -0.333 44.755 45.100 -0.020 0.000 0.632 120 G HN 0.589 nan 8.290 nan 0.000 0.503 121 R N 1.632 122.130 120.500 -0.002 0.000 2.343 121 R HA 0.517 4.858 4.340 0.001 0.000 0.320 121 R C -2.779 173.541 176.300 0.034 0.000 0.956 121 R CA -1.877 54.233 56.100 0.016 0.000 0.836 121 R CB 2.234 32.545 30.300 0.019 0.000 1.151 121 R HN 0.140 nan 8.270 nan 0.000 0.450 122 P HA 0.044 nan 4.420 nan 0.000 0.276 122 P C -1.458 175.916 177.300 0.123 0.000 1.230 122 P CA -0.078 63.051 63.100 0.048 0.000 0.776 122 P CB 0.610 32.320 31.700 0.017 0.000 0.888 123 Y N 3.231 123.501 120.300 -0.051 0.000 2.390 123 Y HA 0.451 5.001 4.550 0.000 0.000 0.324 123 Y C -1.907 173.933 175.900 -0.100 0.000 1.151 123 Y CA -1.135 56.927 58.100 -0.063 0.000 1.053 123 Y CB 1.599 40.019 38.460 -0.066 0.000 1.277 123 Y HN 0.208 nan 8.280 nan 0.000 0.432 124 L N 5.952 126.753 121.223 -0.703 0.000 2.294 124 L HA 0.803 5.143 4.340 0.001 0.000 0.283 124 L C -0.238 176.211 176.870 -0.701 0.000 1.015 124 L CA -0.196 54.340 54.840 -0.507 0.000 0.831 124 L CB 1.249 43.156 42.059 -0.253 0.000 1.217 124 L HN 0.805 nan 8.230 nan 0.000 0.420 125 G N 4.066 112.690 108.800 -0.293 0.000 2.356 125 G HA2 0.331 4.292 3.960 0.001 0.000 0.312 125 G HA3 0.331 4.292 3.960 0.001 0.000 0.312 125 G C -1.678 173.315 174.900 0.156 0.000 1.096 125 G CA -0.189 45.006 45.100 0.157 0.000 0.950 125 G HN 0.582 nan 8.290 nan 0.000 0.428 126 Y N 2.657 122.942 120.300 -0.026 0.000 2.332 126 Y HA 0.406 4.956 4.550 0.000 0.000 0.326 126 Y C -0.556 175.341 175.900 -0.005 0.000 0.978 126 Y CA -1.204 56.871 58.100 -0.041 0.000 1.205 126 Y CB 1.479 39.898 38.460 -0.068 0.000 1.131 126 Y HN 0.548 nan 8.280 nan 0.000 0.462 127 N N 6.269 124.823 118.700 -0.243 0.000 2.844 127 N HA 0.391 5.131 4.740 0.001 0.000 0.268 127 N C -2.004 173.342 175.510 -0.273 0.000 1.574 127 N CA -0.352 52.610 53.050 -0.147 0.000 0.838 127 N CB 1.164 39.619 38.487 -0.052 0.000 1.177 127 N HN 0.347 nan 8.380 nan 0.000 0.495 128 L N 1.067 122.070 121.223 -0.368 0.000 2.441 128 L HA 0.555 4.896 4.340 0.001 0.000 0.270 128 L C -0.485 176.343 176.870 -0.071 0.000 0.973 128 L CA -0.384 54.266 54.840 -0.316 0.000 0.842 128 L CB 1.522 43.187 42.059 -0.657 0.000 1.239 128 L HN 0.418 nan 8.230 nan 0.000 0.406 129 E N 5.266 125.453 120.200 -0.023 0.000 2.081 129 E HA 0.617 4.968 4.350 0.001 0.000 0.276 129 E C -0.727 175.894 176.600 0.035 0.000 0.950 129 E CA -0.313 56.103 56.400 0.026 0.000 0.776 129 E CB 0.984 30.696 29.700 0.019 0.000 1.094 129 E HN 0.573 nan 8.360 nan 0.000 0.402 130 I N 4.613 125.219 120.570 0.059 0.000 2.306 130 I HA 0.269 4.440 4.170 0.001 0.000 0.288 130 I C -1.234 174.908 176.117 0.041 0.000 1.036 130 I CA -1.963 59.373 61.300 0.060 0.000 1.221 130 I CB 2.129 40.182 38.000 0.088 0.000 1.385 130 I HN 0.478 nan 8.210 nan 0.000 0.472 131 P HA -0.079 nan 4.420 nan 0.000 0.220 131 P C 0.478 177.785 177.300 0.011 0.000 1.148 131 P CA 1.028 64.140 63.100 0.020 0.000 0.803 131 P CB -0.248 31.462 31.700 0.016 0.000 0.782 132 T N -3.699 110.860 114.554 0.008 0.000 2.895 132 T HA 0.315 4.666 4.350 0.001 0.000 0.283 132 T C 0.957 175.650 174.700 -0.011 0.000 1.014 132 T CA -0.720 61.377 62.100 -0.005 0.000 1.037 132 T CB 1.959 70.819 68.868 -0.013 0.000 1.006 132 T HN -0.042 nan 8.240 nan 0.000 0.468 133 Q N 0.244 120.032 119.800 -0.020 0.000 2.378 133 Q HA 0.144 4.484 4.340 0.001 0.000 0.205 133 Q C 0.428 176.396 176.000 -0.054 0.000 0.954 133 Q CA 0.727 56.511 55.803 -0.031 0.000 0.901 133 Q CB 0.211 28.932 28.738 -0.028 0.000 0.981 133 Q HN 0.479 nan 8.270 nan 0.000 0.483 134 R N -0.085 120.382 120.500 -0.054 0.000 2.564 134 R HA 0.302 4.642 4.340 0.001 0.000 0.284 134 R C -1.700 174.547 176.300 -0.088 0.000 1.031 134 R CA -0.404 55.653 56.100 -0.071 0.000 0.904 134 R CB 2.202 32.471 30.300 -0.052 0.000 1.199 134 R HN -0.084 nan 8.270 nan 0.000 0.443 135 V N 1.959 121.785 119.914 -0.147 0.000 2.349 135 V HA 0.855 4.976 4.120 0.001 0.000 0.284 135 V C 0.779 176.741 176.094 -0.220 0.000 1.014 135 V CA 0.171 62.331 62.300 -0.233 0.000 0.826 135 V CB 0.524 32.070 31.823 -0.462 0.000 1.009 135 V HN 0.982 nan 8.190 nan 0.000 0.431 136 G N 5.084 113.831 108.800 -0.088 0.000 2.595 136 G HA2 -0.302 3.658 3.960 0.001 0.000 0.297 136 G HA3 -0.302 3.658 3.960 0.001 0.000 0.297 136 G C 0.789 175.688 174.900 -0.002 0.000 1.181 136 G CA 1.169 46.261 45.100 -0.015 0.000 0.963 136 G HN 2.106 nan 8.290 nan 0.000 0.541 137 T N -3.115 111.463 114.554 0.040 0.000 3.231 137 T HA 0.499 4.850 4.350 0.001 0.000 0.292 137 T C -0.015 174.736 174.700 0.085 0.000 1.001 137 T CA 0.670 62.797 62.100 0.044 0.000 0.920 137 T CB 0.397 69.295 68.868 0.050 0.000 1.140 137 T HN 1.100 nan 8.240 nan 0.000 0.525 138 Y N 2.839 123.094 120.300 -0.075 0.000 2.367 138 Y HA 0.464 5.014 4.550 0.001 0.000 0.342 138 Y C -0.003 175.853 175.900 -0.074 0.000 0.979 138 Y CA -1.914 56.150 58.100 -0.060 0.000 1.161 138 Y CB 0.555 38.971 38.460 -0.073 0.000 1.155 138 Y HN 0.109 nan 8.280 nan 0.000 0.503 139 D N 3.739 123.899 120.400 -0.399 0.000 2.493 139 D HA -0.065 4.575 4.640 0.001 0.000 0.240 139 D C 0.704 176.693 176.300 -0.518 0.000 1.142 139 D CA 0.729 54.513 54.000 -0.361 0.000 0.872 139 D CB 1.527 42.179 40.800 -0.247 0.000 1.173 139 D HN 0.797 nan 8.370 nan 0.000 0.467 140 T N 3.294 117.700 114.554 -0.246 0.000 3.023 140 T HA -0.078 4.272 4.350 0.001 0.000 0.266 140 T C 1.640 176.302 174.700 -0.064 0.000 1.093 140 T CA 0.680 62.703 62.100 -0.130 0.000 1.129 140 T CB 0.133 68.975 68.868 -0.042 0.000 0.899 140 T HN 0.455 nan 8.240 nan 0.000 0.491 141 Q N 0.196 119.946 119.800 -0.083 0.000 2.364 141 Q HA 0.031 4.371 4.340 0.001 0.000 0.207 141 Q C 1.295 177.280 176.000 -0.026 0.000 0.970 141 Q CA 0.670 56.456 55.803 -0.029 0.000 0.888 141 Q CB -0.033 28.696 28.738 -0.015 0.000 0.951 141 Q HN 0.362 nan 8.270 nan 0.000 0.469 142 L N -0.722 120.432 121.223 -0.115 0.000 2.558 142 L HA -0.045 4.296 4.340 0.001 0.000 0.225 142 L C 1.861 178.815 176.870 0.140 0.000 1.128 142 L CA 0.735 55.538 54.840 -0.062 0.000 0.868 142 L CB -0.102 41.783 42.059 -0.289 0.000 1.006 142 L HN -0.005 nan 8.230 nan 0.000 0.454 143 V N -0.771 119.261 119.914 0.197 0.000 2.453 143 V HA -0.218 3.903 4.120 0.001 0.000 0.247 143 V C 2.444 178.725 176.094 0.312 0.000 1.048 143 V CA 1.485 64.017 62.300 0.387 0.000 1.049 143 V CB -0.284 31.825 31.823 0.477 0.000 0.672 143 V HN 0.502 nan 8.190 nan 0.000 0.457 144 E N -0.566 119.635 120.200 0.001 0.000 2.107 144 E HA -0.247 4.103 4.350 0.001 0.000 0.191 144 E C 2.242 178.759 176.600 -0.138 0.000 0.982 144 E CA 0.779 56.891 56.400 -0.481 0.000 0.809 144 E CB -0.068 29.100 29.700 -0.887 0.000 0.756 144 E HN 0.646 nan 8.360 nan 0.000 0.459 145 H N -0.567 118.443 119.070 -0.100 0.000 2.495 145 H HA -0.083 4.474 4.556 0.001 0.000 0.287 145 H C 1.514 176.817 175.328 -0.042 0.000 1.033 145 H CA 0.911 56.908 56.048 -0.085 0.000 1.307 145 H CB -0.181 29.509 29.762 -0.120 0.000 1.401 145 H HN 0.265 nan 8.280 nan 0.000 0.555 146 F N -0.480 119.487 119.950 0.028 0.000 2.128 146 F HA -0.081 4.446 4.527 0.001 0.000 0.295 146 F C 1.781 177.477 175.800 -0.173 0.000 1.100 146 F CA 1.088 59.026 58.000 -0.102 0.000 1.260 146 F CB -0.564 38.365 39.000 -0.118 0.000 1.009 146 F HN 0.015 nan 8.300 nan 0.000 0.476 147 F N 0.252 120.271 119.950 0.114 0.000 2.407 147 F HA -0.112 4.415 4.527 0.001 0.000 0.299 147 F C 2.431 178.141 175.800 -0.150 0.000 1.097 147 F CA 1.005 58.953 58.000 -0.088 0.000 1.422 147 F CB -0.420 38.523 39.000 -0.095 0.000 1.067 147 F HN 0.091 nan 8.300 nan 0.000 0.539 148 Q N 0.047 119.866 119.800 0.032 0.000 2.123 148 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 148 Q C 2.131 178.104 176.000 -0.045 0.000 0.966 148 Q CA 1.870 57.648 55.803 -0.042 0.000 0.845 148 Q CB -0.316 28.360 28.738 -0.104 0.000 0.907 148 Q HN 0.118 nan 8.270 nan 0.000 0.439 149 S N -0.037 115.639 115.700 -0.039 0.000 2.406 149 S HA -0.024 4.446 4.470 0.001 0.000 0.228 149 S C 1.662 176.154 174.600 -0.181 0.000 1.020 149 S CA 0.752 58.897 58.200 -0.091 0.000 0.965 149 S CB -0.231 62.892 63.200 -0.128 0.000 0.798 149 S HN 0.433 nan 8.310 nan 0.000 0.488 150 L N 1.190 122.248 121.223 -0.276 0.000 2.005 150 L HA -0.058 4.282 4.340 0.001 0.000 0.207 150 L C 2.178 178.990 176.870 -0.097 0.000 1.072 150 L CA 1.191 55.873 54.840 -0.264 0.000 0.744 150 L CB -0.352 41.493 42.059 -0.357 0.000 0.895 150 L HN 0.102 nan 8.230 nan 0.000 0.433 151 V N 0.404 120.289 119.914 -0.048 0.000 2.392 151 V HA -0.321 3.799 4.120 0.001 0.000 0.249 151 V C 2.265 178.342 176.094 -0.027 0.000 1.059 151 V CA 2.037 64.329 62.300 -0.013 0.000 1.051 151 V CB -0.860 30.953 31.823 -0.017 0.000 0.658 151 V HN 0.520 nan 8.190 nan 0.000 0.455 152 N N 0.397 119.071 118.700 -0.044 0.000 2.084 152 N HA -0.141 4.599 4.740 0.001 0.000 0.190 152 N C 2.011 177.502 175.510 -0.032 0.000 1.030 152 N CA 2.118 55.148 53.050 -0.035 0.000 0.849 152 N CB -0.564 37.902 38.487 -0.036 0.000 1.012 152 N HN 0.714 nan 8.380 nan 0.000 0.423 153 T N -3.690 110.837 114.554 -0.044 0.000 3.014 153 T HA 0.094 4.444 4.350 0.001 0.000 0.263 153 T C 1.949 176.629 174.700 -0.033 0.000 1.078 153 T CA 0.871 62.947 62.100 -0.040 0.000 1.135 153 T CB -0.249 68.587 68.868 -0.053 0.000 0.895 153 T HN 0.021 nan 8.240 nan 0.000 0.480 154 S N 0.803 116.484 115.700 -0.031 0.000 2.428 154 S HA 0.246 4.716 4.470 0.001 0.000 0.230 154 S C 1.801 176.392 174.600 -0.014 0.000 1.014 154 S CA 1.014 59.203 58.200 -0.019 0.000 0.957 154 S CB -1.192 62.009 63.200 0.001 0.000 0.784 154 S HN 1.166 nan 8.310 nan 0.000 0.499 155 G N 1.388 110.182 108.800 -0.011 0.000 2.273 155 G HA2 -0.286 3.675 3.960 0.001 0.000 0.280 155 G HA3 -0.286 3.675 3.960 0.001 0.000 0.280 155 G C -0.152 174.742 174.900 -0.010 0.000 1.047 155 G CA 0.736 45.831 45.100 -0.009 0.000 0.869 155 G HN 0.588 nan 8.290 nan 0.000 0.502 156 M N 0.477 120.079 119.600 0.003 0.000 2.423 156 M HA 0.566 5.047 4.480 0.001 0.000 0.335 156 M C -0.235 176.073 176.300 0.013 0.000 1.177 156 M CA -0.321 54.984 55.300 0.008 0.000 1.038 156 M CB 1.445 34.076 32.600 0.051 0.000 1.641 156 M HN 0.035 nan 8.290 nan 0.000 0.455 157 T N 5.202 119.753 114.554 -0.005 0.000 2.770 157 T HA 0.548 4.899 4.350 0.001 0.000 0.297 157 T C -1.204 173.467 174.700 -0.049 0.000 0.997 157 T CA -0.469 61.629 62.100 -0.002 0.000 0.949 157 T CB 0.470 69.337 68.868 -0.002 0.000 0.941 157 T HN 0.503 nan 8.240 nan 0.000 0.457 158 L N 5.109 126.265 121.223 -0.110 0.000 2.381 158 L HA 0.489 4.829 4.340 0.001 0.000 0.274 158 L C -1.085 175.602 176.870 -0.305 0.000 0.988 158 L CA -0.499 54.270 54.840 -0.119 0.000 0.824 158 L CB 1.127 43.179 42.059 -0.012 0.000 1.263 158 L HN 0.587 nan 8.230 nan 0.000 0.410 159 H N 6.439 125.537 119.070 0.047 0.000 2.481 159 H HA 0.525 5.082 4.556 0.001 0.000 0.333 159 H C -0.793 174.478 175.328 -0.096 0.000 1.066 159 H CA -0.389 55.668 56.048 0.015 0.000 1.209 159 H CB 1.911 31.702 29.762 0.049 0.000 1.445 159 H HN 0.534 nan 8.280 nan 0.000 0.488 160 I N 4.077 124.627 120.570 -0.033 0.000 2.406 160 I HA 0.360 4.531 4.170 0.001 0.000 0.290 160 I C -0.046 175.989 176.117 -0.137 0.000 0.999 160 I CA -0.563 60.639 61.300 -0.164 0.000 1.124 160 I CB 1.359 39.153 38.000 -0.342 0.000 1.289 160 I HN 0.313 nan 8.210 nan 0.000 0.441 161 R N 5.291 125.743 120.500 -0.080 0.000 2.513 161 R HA 0.365 4.706 4.340 0.001 0.000 0.301 161 R C -0.898 175.376 176.300 -0.043 0.000 0.968 161 R CA -0.825 55.252 56.100 -0.039 0.000 0.872 161 R CB 2.446 32.782 30.300 0.060 0.000 1.177 161 R HN 0.570 nan 8.270 nan 0.000 0.444 162 Q N 3.417 123.171 119.800 -0.077 0.000 2.295 162 Q HA 0.168 4.508 4.340 0.001 0.000 0.259 162 Q C 0.119 176.107 176.000 -0.019 0.000 0.976 162 Q CA -0.044 55.729 55.803 -0.050 0.000 0.923 162 Q CB 0.903 29.603 28.738 -0.064 0.000 1.185 162 Q HN 0.691 nan 8.270 nan 0.000 0.410 163 L N 2.382 123.602 121.223 -0.005 0.000 2.349 163 L HA 0.464 4.805 4.340 0.001 0.000 0.200 163 L C 0.462 177.330 176.870 -0.003 0.000 1.064 163 L CA 0.192 55.028 54.840 -0.007 0.000 0.821 163 L CB 0.325 42.377 42.059 -0.013 0.000 1.027 163 L HN 0.615 nan 8.230 nan 0.000 0.476 164 A N -0.633 122.190 122.820 0.006 0.000 2.527 164 A HA 0.812 5.133 4.320 0.001 0.000 0.293 164 A C -0.642 176.960 177.584 0.030 0.000 1.117 164 A CA -0.045 52.002 52.037 0.016 0.000 0.723 164 A CB 1.857 20.867 19.000 0.018 0.000 1.313 164 A HN 0.163 nan 8.150 nan 0.000 0.411 165 G N -0.423 108.402 108.800 0.041 0.000 2.282 165 G HA2 0.421 4.381 3.960 0.001 0.000 0.274 165 G HA3 0.421 4.381 3.960 0.001 0.000 0.274 165 G C -0.632 174.301 174.900 0.054 0.000 1.718 165 G CA 0.152 45.289 45.100 0.062 0.000 0.927 165 G HN 0.675 nan 8.290 nan 0.000 0.733 166 E N -0.007 120.232 120.200 0.066 0.000 2.629 166 E HA 0.100 4.450 4.350 0.001 0.000 0.197 166 E C 0.991 177.610 176.600 0.032 0.000 0.955 166 E CA -0.454 55.972 56.400 0.043 0.000 1.191 166 E CB 0.325 30.047 29.700 0.038 0.000 1.175 166 E HN 0.413 nan 8.360 nan 0.000 0.501 167 N N 0.600 119.313 118.700 0.021 0.000 2.520 167 N HA 0.033 4.774 4.740 0.001 0.000 0.273 167 N C 0.317 175.838 175.510 0.018 0.000 1.155 167 N CA 0.289 53.313 53.050 -0.044 0.000 0.967 167 N CB 1.613 39.955 38.487 -0.241 0.000 1.092 167 N HN -0.059 nan 8.380 nan 0.000 0.457 168 S N 2.089 117.809 115.700 0.032 0.000 2.362 168 S HA -0.124 4.347 4.470 0.001 0.000 0.221 168 S C 1.416 176.117 174.600 0.169 0.000 1.032 168 S CA 0.615 58.865 58.200 0.084 0.000 0.973 168 S CB -0.495 62.733 63.200 0.045 0.000 0.849 168 S HN 0.757 nan 8.310 nan 0.000 0.465 169 H N 1.235 120.355 119.070 0.083 0.000 2.289 169 H HA -0.149 4.407 4.556 0.001 0.000 0.294 169 H C 1.915 177.447 175.328 0.339 0.000 1.095 169 H CA 2.394 58.589 56.048 0.244 0.000 1.256 169 H CB -0.453 29.428 29.762 0.200 0.000 1.359 169 H HN 0.594 nan 8.280 nan 0.000 0.487 170 H N -1.059 118.132 119.070 0.202 0.000 2.352 170 H HA -0.107 4.449 4.556 0.001 0.000 0.299 170 H C 2.492 177.873 175.328 0.088 0.000 1.097 170 H CA 1.018 57.136 56.048 0.117 0.000 1.311 170 H CB 0.068 29.903 29.762 0.122 0.000 1.377 170 H HN 0.322 nan 8.280 nan 0.000 0.504 171 I N 0.517 121.228 120.570 0.234 0.000 2.202 171 I HA -0.260 3.911 4.170 0.001 0.000 0.242 171 I C 2.217 178.433 176.117 0.165 0.000 1.091 171 I CA 1.177 62.572 61.300 0.158 0.000 1.368 171 I CB -0.137 37.936 38.000 0.121 0.000 1.058 171 I HN 0.206 nan 8.210 nan 0.000 0.410 172 I N 0.388 121.092 120.570 0.225 0.000 2.179 172 I HA -0.304 3.867 4.170 0.001 0.000 0.242 172 I C 2.597 178.922 176.117 0.347 0.000 1.088 172 I CA 1.559 63.058 61.300 0.331 0.000 1.357 172 I CB -0.413 37.863 38.000 0.461 0.000 1.051 172 I HN 0.257 nan 8.210 nan 0.000 0.409 173 E N 1.088 121.406 120.200 0.197 0.000 2.118 173 E HA -0.245 4.105 4.350 0.001 0.000 0.195 173 E C 2.197 178.855 176.600 0.096 0.000 0.992 173 E CA 1.335 57.779 56.400 0.074 0.000 0.804 173 E CB -0.025 29.610 29.700 -0.109 0.000 0.741 173 E HN 0.507 nan 8.360 nan 0.000 0.458 174 A N -0.178 122.699 122.820 0.095 0.000 2.014 174 A HA -0.080 4.240 4.320 0.001 0.000 0.218 174 A C 2.245 179.878 177.584 0.081 0.000 1.163 174 A CA 1.476 53.552 52.037 0.066 0.000 0.652 174 A CB -0.461 18.578 19.000 0.065 0.000 0.808 174 A HN 0.272 nan 8.150 nan 0.000 0.449 175 T N -0.792 113.814 114.554 0.087 0.000 2.821 175 T HA -0.064 4.287 4.350 0.001 0.000 0.267 175 T C 1.457 176.180 174.700 0.038 0.000 1.046 175 T CA 1.395 63.496 62.100 0.002 0.000 1.139 175 T CB -0.379 68.441 68.868 -0.079 0.000 0.871 175 T HN 0.451 nan 8.240 nan 0.000 0.454 176 F N 1.284 121.322 119.950 0.147 0.000 2.293 176 F HA 0.120 4.648 4.527 0.001 0.000 0.297 176 F C 2.396 178.261 175.800 0.107 0.000 1.089 176 F CA 0.780 58.898 58.000 0.197 0.000 1.377 176 F CB -0.100 38.927 39.000 0.044 0.000 1.051 176 F HN -0.000 nan 8.300 nan 0.000 0.511 177 K N 0.065 120.522 120.400 0.094 0.000 2.026 177 K HA -0.137 4.184 4.320 0.001 0.000 0.208 177 K C 2.333 178.953 176.600 0.033 0.000 1.048 177 K CA 1.248 57.447 56.287 -0.146 0.000 0.929 177 K CB -0.492 31.831 32.500 -0.295 0.000 0.713 177 K HN 0.206 nan 8.250 nan 0.000 0.439 178 A N 1.048 123.952 122.820 0.140 0.000 1.902 178 A HA -0.185 4.135 4.320 0.001 0.000 0.217 178 A C 2.007 179.719 177.584 0.213 0.000 1.181 178 A CA 1.314 53.498 52.037 0.245 0.000 0.623 178 A CB -0.710 18.418 19.000 0.213 0.000 0.818 178 A HN 0.401 nan 8.150 nan 0.000 0.443 179 F N 0.952 120.933 119.950 0.052 0.000 2.186 179 F HA 0.023 4.551 4.527 0.001 0.000 0.299 179 F C 2.390 178.277 175.800 0.145 0.000 1.090 179 F CA 1.020 59.060 58.000 0.067 0.000 1.307 179 F CB -0.359 38.675 39.000 0.056 0.000 1.019 179 F HN 0.241 nan 8.300 nan 0.000 0.489 180 A N 1.117 123.994 122.820 0.096 0.000 1.873 180 A HA -0.144 4.176 4.320 0.001 0.000 0.215 180 A C 2.331 179.848 177.584 -0.110 0.000 1.186 180 A CA 1.509 53.567 52.037 0.036 0.000 0.616 180 A CB -0.702 18.393 19.000 0.158 0.000 0.823 180 A HN 0.431 nan 8.150 nan 0.000 0.442 181 R N -0.483 119.913 120.500 -0.173 0.000 2.189 181 R HA -0.015 4.326 4.340 0.001 0.000 0.223 181 R C 2.120 178.274 176.300 -0.243 0.000 1.092 181 R CA 0.987 56.881 56.100 -0.344 0.000 0.989 181 R CB -0.328 29.508 30.300 -0.774 0.000 0.876 181 R HN 0.521 nan 8.270 nan 0.000 0.457 182 A N 0.774 123.522 122.820 -0.120 0.000 2.030 182 A HA 0.043 4.364 4.320 0.001 0.000 0.215 182 A C 2.031 179.571 177.584 -0.074 0.000 1.164 182 A CA 0.255 52.276 52.037 -0.026 0.000 0.697 182 A CB -0.099 18.929 19.000 0.048 0.000 0.827 182 A HN 0.176 nan 8.150 nan 0.000 0.457 183 L N -0.849 120.270 121.223 -0.173 0.000 2.109 183 L HA -0.085 4.255 4.340 0.001 0.000 0.207 183 L C 2.744 179.692 176.870 0.130 0.000 1.086 183 L CA 1.345 56.126 54.840 -0.100 0.000 0.760 183 L CB -0.314 41.614 42.059 -0.220 0.000 0.910 183 L HN 0.504 nan 8.230 nan 0.000 0.437 184 R N -0.252 120.307 120.500 0.098 0.000 2.070 184 R HA -0.250 4.090 4.340 0.001 0.000 0.233 184 R C 2.278 178.583 176.300 0.008 0.000 1.137 184 R CA 1.926 58.029 56.100 0.005 0.000 0.945 184 R CB -0.295 29.848 30.300 -0.262 0.000 0.845 184 R HN 0.393 nan 8.270 nan 0.000 0.430 185 Q N -0.380 119.409 119.800 -0.018 0.000 2.096 185 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 185 Q C 1.803 177.834 176.000 0.052 0.000 0.982 185 Q CA 1.946 57.760 55.803 0.017 0.000 0.850 185 Q CB -0.102 28.658 28.738 0.037 0.000 0.901 185 Q HN 0.513 nan 8.270 nan 0.000 0.422 186 A N -0.178 122.673 122.820 0.052 0.000 2.016 186 A HA -0.089 4.232 4.320 0.001 0.000 0.217 186 A C 2.002 179.612 177.584 0.043 0.000 1.162 186 A CA 1.493 53.562 52.037 0.052 0.000 0.662 186 A CB -0.390 18.623 19.000 0.021 0.000 0.812 186 A HN 0.588 nan 8.150 nan 0.000 0.450 187 T N -2.433 112.157 114.554 0.060 0.000 3.065 187 T HA 0.169 4.520 4.350 0.001 0.000 0.252 187 T C 0.611 175.348 174.700 0.062 0.000 1.099 187 T CA 0.054 62.193 62.100 0.064 0.000 1.063 187 T CB -0.056 68.879 68.868 0.111 0.000 0.948 187 T HN 0.496 nan 8.240 nan 0.000 0.506 188 E N 2.377 122.610 120.200 0.055 0.000 2.392 188 E HA 0.304 4.654 4.350 0.001 0.000 0.256 188 E C -0.093 176.530 176.600 0.038 0.000 1.145 188 E CA -0.258 56.166 56.400 0.040 0.000 0.929 188 E CB 0.669 30.385 29.700 0.025 0.000 0.998 188 E HN 0.458 nan 8.360 nan 0.000 0.442 189 T N -0.616 113.956 114.554 0.031 0.000 2.806 189 T HA 0.218 4.569 4.350 0.001 0.000 0.290 189 T C -0.422 174.296 174.700 0.030 0.000 0.966 189 T CA -1.108 61.010 62.100 0.030 0.000 1.060 189 T CB 1.219 70.101 68.868 0.023 0.000 0.927 189 T HN 0.335 nan 8.240 nan 0.000 0.485 190 D N 2.688 123.109 120.400 0.035 0.000 2.168 190 D HA 0.342 4.983 4.640 0.001 0.000 0.246 190 D C -2.439 173.877 176.300 0.027 0.000 1.050 190 D CA -2.574 51.446 54.000 0.034 0.000 0.857 190 D CB 1.152 41.979 40.800 0.045 0.000 1.169 190 D HN 0.239 nan 8.370 nan 0.000 0.453 191 P HA 0.223 nan 4.420 nan 0.000 0.252 191 P C -0.101 177.210 177.300 0.018 0.000 1.635 191 P CA 0.176 63.286 63.100 0.017 0.000 1.206 191 P CB -0.462 31.247 31.700 0.014 0.000 1.911 192 R N 0.000 120.513 120.500 0.021 0.000 2.786 192 R HA 0.000 4.341 4.340 0.001 0.000 0.208 192 R CA 0.000 56.113 56.100 0.022 0.000 0.921 192 R CB 0.000 30.317 30.300 0.028 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535