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 3d29_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.285 176.300 -0.025 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.383 120.868 120.500 -0.025 0.000 2.563 10 R HA 0.578 4.918 4.340 0.000 0.000 0.262 10 R C 0.346 176.644 176.300 -0.002 0.000 1.128 10 R CA -0.011 56.075 56.100 -0.023 0.000 0.969 10 R CB 1.243 31.497 30.300 -0.078 0.000 1.251 10 R HN 0.365 nan 8.270 nan 0.000 0.442 11 G N 1.160 109.971 108.800 0.018 0.000 2.378 11 G HA2 -0.153 3.807 3.960 0.000 0.000 0.334 11 G HA3 -0.153 3.807 3.960 0.000 0.000 0.334 11 G C 0.454 175.380 174.900 0.044 0.000 1.339 11 G CA 0.769 45.886 45.100 0.027 0.000 1.158 11 G HN 0.988 nan 8.290 nan 0.000 0.636 12 E N -2.296 117.881 120.200 -0.038 0.000 5.286 12 E HA -0.401 3.949 4.350 0.000 0.000 0.165 12 E C 0.622 177.203 176.600 -0.032 0.000 1.217 12 E CA 2.479 58.862 56.400 -0.030 0.000 1.710 12 E CB -0.719 28.963 29.700 -0.030 0.000 1.849 12 E HN 1.832 nan 8.360 nan 0.000 0.301 13 S N -1.972 113.763 115.700 0.058 0.000 2.651 13 S HA 0.229 4.699 4.470 0.000 0.000 0.270 13 S C -0.312 174.225 174.600 -0.104 0.000 0.659 13 S CA 0.037 58.218 58.200 -0.032 0.000 1.282 13 S CB -0.082 63.031 63.200 -0.146 0.000 1.578 13 S HN 0.354 nan 8.310 nan 0.000 0.493 14 D N -0.003 120.343 120.400 -0.090 0.000 5.086 14 D HA 0.119 4.759 4.640 0.000 0.000 0.132 14 D C -1.020 175.225 176.300 -0.091 0.000 0.621 14 D CA 1.021 54.990 54.000 -0.051 0.000 0.946 14 D CB -1.194 39.611 40.800 0.009 0.000 0.712 14 D HN 0.869 nan 8.370 nan 0.000 0.595 15 F N 0.236 120.219 119.950 0.056 0.000 2.619 15 F HA 0.536 5.063 4.527 0.000 0.000 0.308 15 F C 0.168 175.856 175.800 -0.185 0.000 1.097 15 F CA -0.471 57.470 58.000 -0.099 0.000 0.953 15 F CB 1.990 40.951 39.000 -0.066 0.000 1.287 15 F HN 0.251 nan 8.300 nan 0.000 0.446 16 S N 1.509 117.027 115.700 -0.304 0.000 2.669 16 S HA 0.472 4.942 4.470 0.000 0.000 0.270 16 S C -2.282 172.275 174.600 -0.072 0.000 1.225 16 S CA -1.188 56.734 58.200 -0.463 0.000 0.991 16 S CB 1.474 64.168 63.200 -0.843 0.000 0.987 16 S HN 0.386 nan 8.310 nan 0.000 0.552 17 P HA 0.009 nan 4.420 nan 0.000 0.236 17 P C 0.858 178.140 177.300 -0.030 0.000 1.172 17 P CA 0.672 63.780 63.100 0.012 0.000 0.759 17 P CB -0.460 31.269 31.700 0.048 0.000 0.843 18 S N -1.368 114.123 115.700 -0.349 0.000 2.723 18 S HA -0.098 4.372 4.470 0.000 0.000 0.255 18 S C 2.030 176.518 174.600 -0.187 0.000 0.981 18 S CA 0.709 58.794 58.200 -0.193 0.000 0.986 18 S CB -1.866 61.249 63.200 -0.142 0.000 0.770 18 S HN 0.355 nan 8.310 nan 0.000 0.546 19 G N 2.365 111.116 108.800 -0.082 0.000 2.793 19 G HA2 -0.527 3.433 3.960 0.000 0.000 0.240 19 G HA3 -0.527 3.433 3.960 0.000 0.000 0.240 19 G C 0.273 175.232 174.900 0.099 0.000 1.022 19 G CA 0.976 46.013 45.100 -0.106 0.000 0.711 19 G HN 1.124 nan 8.290 nan 0.000 0.578 20 N N 0.752 119.454 118.700 0.004 0.000 2.071 20 N HA 0.042 4.782 4.740 0.000 0.000 0.254 20 N C 0.595 176.105 175.510 -0.000 0.000 1.227 20 N CA 0.991 54.042 53.050 0.002 0.000 0.851 20 N CB -0.275 38.212 38.487 0.001 0.000 1.062 20 N HN 1.492 nan 8.380 nan 0.000 0.471 21 L N -1.467 119.643 121.223 -0.189 0.000 3.133 21 L HA -0.291 4.049 4.340 0.000 0.000 0.532 21 L C 0.827 177.518 176.870 -0.298 0.000 1.002 21 L CA 0.163 54.816 54.840 -0.311 0.000 1.276 21 L CB -0.861 41.049 42.059 -0.248 0.000 1.195 21 L HN 0.579 nan 8.230 nan 0.000 0.594 22 F N 0.752 120.528 119.950 -0.289 0.000 2.032 22 F HA -0.344 4.183 4.527 0.000 0.000 0.297 22 F C 2.422 177.734 175.800 -0.813 0.000 1.125 22 F CA 2.149 59.775 58.000 -0.625 0.000 1.202 22 F CB -0.281 38.414 39.000 -0.509 0.000 0.958 22 F HN 0.640 nan 8.300 nan 0.000 0.491 23 Q N 0.253 119.918 119.800 -0.224 0.000 2.112 23 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 23 Q C 2.525 178.410 176.000 -0.192 0.000 0.987 23 Q CA 1.603 57.297 55.803 -0.183 0.000 0.858 23 Q CB -1.041 27.617 28.738 -0.133 0.000 0.905 23 Q HN 0.352 nan 8.270 nan 0.000 0.420 24 V N 1.421 121.232 119.914 -0.171 0.000 2.295 24 V HA -0.216 3.904 4.120 0.000 0.000 0.246 24 V C 2.301 178.356 176.094 -0.064 0.000 1.049 24 V CA 1.700 63.932 62.300 -0.113 0.000 1.024 24 V CB -0.433 31.366 31.823 -0.039 0.000 0.648 24 V HN 0.279 nan 8.190 nan 0.000 0.447 25 E N -0.271 119.867 120.200 -0.104 0.000 2.058 25 E HA -0.207 4.143 4.350 0.000 0.000 0.194 25 E C 2.202 178.879 176.600 0.130 0.000 0.997 25 E CA 1.566 57.956 56.400 -0.018 0.000 0.801 25 E CB -0.526 29.135 29.700 -0.064 0.000 0.746 25 E HN 0.679 nan 8.360 nan 0.000 0.450 26 Y N 1.105 121.436 120.300 0.051 0.000 2.274 26 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 26 Y C 2.735 178.641 175.900 0.010 0.000 1.145 26 Y CA 0.700 58.822 58.100 0.037 0.000 1.203 26 Y CB -1.255 37.228 38.460 0.038 0.000 0.984 26 Y HN -0.003 nan 8.280 nan 0.000 0.533 27 S N -0.039 115.740 115.700 0.132 0.000 2.359 27 S HA -0.150 4.320 4.470 0.000 0.000 0.224 27 S C 2.049 176.690 174.600 0.069 0.000 1.035 27 S CA 1.056 59.290 58.200 0.058 0.000 1.018 27 S CB -0.384 62.805 63.200 -0.019 0.000 0.876 27 S HN 0.227 nan 8.310 nan 0.000 0.448 28 L N 2.160 123.427 121.223 0.074 0.000 2.079 28 L HA -0.032 4.308 4.340 0.000 0.000 0.210 28 L C 2.636 179.553 176.870 0.077 0.000 1.081 28 L CA 1.635 56.520 54.840 0.076 0.000 0.752 28 L CB -1.261 40.843 42.059 0.076 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 E N -0.417 119.839 120.200 0.092 0.000 2.051 29 E HA -0.162 4.188 4.350 0.000 0.000 0.192 29 E C 2.318 178.949 176.600 0.051 0.000 0.991 29 E CA 1.397 57.840 56.400 0.073 0.000 0.799 29 E CB -0.373 29.376 29.700 0.082 0.000 0.748 29 E HN 0.449 nan 8.360 nan 0.000 0.449 30 A N 0.782 123.633 122.820 0.052 0.000 1.972 30 A HA -0.149 4.171 4.320 0.000 0.000 0.219 30 A C 2.304 179.910 177.584 0.036 0.000 1.169 30 A CA 1.065 53.124 52.037 0.037 0.000 0.635 30 A CB -0.592 18.430 19.000 0.037 0.000 0.810 30 A HN 0.177 nan 8.150 nan 0.000 0.446 31 I N -0.407 120.191 120.570 0.046 0.000 2.315 31 I HA -0.230 3.940 4.170 0.000 0.000 0.248 31 I C 2.281 178.418 176.117 0.034 0.000 1.117 31 I CA 1.342 62.670 61.300 0.046 0.000 1.404 31 I CB -0.092 37.948 38.000 0.066 0.000 1.071 31 I HN 0.239 nan 8.210 nan 0.000 0.419 32 K N 0.436 120.856 120.400 0.034 0.000 2.209 32 K HA -0.093 4.227 4.320 0.000 0.000 0.204 32 K C 1.711 178.319 176.600 0.013 0.000 1.048 32 K CA 1.137 57.438 56.287 0.022 0.000 0.940 32 K CB -0.175 32.340 32.500 0.025 0.000 0.729 32 K HN 0.348 nan 8.250 nan 0.000 0.451 33 L N 0.600 121.831 121.223 0.015 0.000 2.599 33 L HA 0.060 4.401 4.340 0.000 0.000 0.230 33 L C 1.274 178.148 176.870 0.007 0.000 1.141 33 L CA -0.424 54.421 54.840 0.008 0.000 0.877 33 L CB -0.490 41.574 42.059 0.008 0.000 1.009 33 L HN 0.098 nan 8.230 nan 0.000 0.447 34 G N -0.492 108.313 108.800 0.008 0.000 2.580 34 G HA2 0.276 4.236 3.960 0.000 0.000 0.278 34 G HA3 0.276 4.236 3.960 0.000 0.000 0.278 34 G C -0.141 174.758 174.900 -0.001 0.000 1.212 34 G CA -0.358 44.745 45.100 0.005 0.000 0.939 34 G HN 0.072 nan 8.290 nan 0.000 0.513 35 S N -0.528 115.171 115.700 -0.003 0.000 2.562 35 S HA 0.251 4.721 4.470 0.000 0.000 0.281 35 S C 0.794 175.386 174.600 -0.014 0.000 1.333 35 S CA -0.224 57.971 58.200 -0.007 0.000 1.052 35 S CB 0.804 64.000 63.200 -0.006 0.000 0.884 35 S HN 0.617 nan 8.310 nan 0.000 0.506 36 T N 2.961 117.504 114.554 -0.019 0.000 2.932 36 T HA 0.440 4.790 4.350 0.000 0.000 0.312 36 T C 0.139 174.819 174.700 -0.033 0.000 1.071 36 T CA -0.039 62.044 62.100 -0.029 0.000 1.128 36 T CB 0.405 69.256 68.868 -0.029 0.000 0.984 36 T HN 0.762 nan 8.240 nan 0.000 0.549 37 A N 3.078 125.868 122.820 -0.048 0.000 2.455 37 A HA 0.790 5.110 4.320 0.000 0.000 0.300 37 A C -1.030 176.508 177.584 -0.077 0.000 1.040 37 A CA -0.702 51.304 52.037 -0.052 0.000 0.697 37 A CB 1.132 20.105 19.000 -0.044 0.000 1.265 37 A HN 0.778 nan 8.150 nan 0.000 0.407 38 I N 1.092 121.622 120.570 -0.068 0.000 2.686 38 I HA 0.661 4.831 4.170 0.000 0.000 0.295 38 I C 0.314 176.392 176.117 -0.065 0.000 1.114 38 I CA -0.641 60.611 61.300 -0.081 0.000 1.038 38 I CB 2.848 40.811 38.000 -0.061 0.000 1.238 38 I HN 0.806 nan 8.210 nan 0.000 0.420 39 G N 6.206 114.960 108.800 -0.076 0.000 2.617 39 G HA2 0.798 4.758 3.960 0.000 0.000 0.306 39 G HA3 0.798 4.758 3.960 0.000 0.000 0.306 39 G C -1.193 173.686 174.900 -0.036 0.000 1.360 39 G CA -0.374 44.699 45.100 -0.045 0.000 0.983 39 G HN 0.406 nan 8.290 nan 0.000 0.496 40 I N 1.559 122.131 120.570 0.004 0.000 2.478 40 I HA 0.490 4.660 4.170 0.000 0.000 0.287 40 I C 0.123 176.289 176.117 0.082 0.000 1.042 40 I CA -0.899 60.435 61.300 0.058 0.000 1.067 40 I CB 1.929 39.997 38.000 0.112 0.000 1.233 40 I HN 0.596 nan 8.210 nan 0.000 0.431 41 A N 4.564 127.449 122.820 0.108 0.000 2.301 41 A HA 0.842 5.162 4.320 0.000 0.000 0.312 41 A C 0.084 177.826 177.584 0.264 0.000 1.182 41 A CA -0.330 51.784 52.037 0.128 0.000 0.826 41 A CB 0.986 20.036 19.000 0.084 0.000 1.134 41 A HN 0.790 nan 8.150 nan 0.000 0.501 42 T N -0.954 113.669 114.554 0.115 0.000 2.896 42 T HA 0.434 4.784 4.350 0.000 0.000 0.297 42 T C 0.257 174.975 174.700 0.029 0.000 1.108 42 T CA -0.804 61.355 62.100 0.098 0.000 1.004 42 T CB 1.346 70.217 68.868 0.005 0.000 1.159 42 T HN 0.503 nan 8.240 nan 0.000 0.499 43 K N 0.226 120.679 120.400 0.088 0.000 2.585 43 K HA -0.011 4.309 4.320 0.000 0.000 0.194 43 K C 1.127 177.792 176.600 0.109 0.000 1.037 43 K CA 0.999 57.384 56.287 0.163 0.000 0.964 43 K CB 0.036 32.616 32.500 0.133 0.000 0.787 43 K HN 0.658 nan 8.250 nan 0.000 0.488 44 E N -0.405 119.730 120.200 -0.109 0.000 2.526 44 E HA 0.123 4.473 4.350 0.000 0.000 0.208 44 E C 0.294 176.560 176.600 -0.556 0.000 0.997 44 E CA -0.254 56.044 56.400 -0.169 0.000 0.961 44 E CB 1.126 30.773 29.700 -0.089 0.000 1.030 44 E HN 0.332 nan 8.360 nan 0.000 0.483 45 G N -0.140 107.999 108.800 -1.102 0.000 2.369 45 G HA2 0.031 3.991 3.960 0.000 0.000 0.295 45 G HA3 0.031 3.991 3.960 0.000 0.000 0.295 45 G C -1.525 173.062 174.900 -0.522 0.000 1.298 45 G CA -0.923 43.407 45.100 -1.284 0.000 0.940 45 G HN -0.026 nan 8.290 nan 0.000 0.536 46 V N -0.389 119.394 119.914 -0.218 0.000 2.680 46 V HA 0.739 4.859 4.120 0.000 0.000 0.309 46 V C 0.135 176.218 176.094 -0.018 0.000 1.052 46 V CA -0.787 61.490 62.300 -0.038 0.000 0.908 46 V CB 1.684 33.551 31.823 0.072 0.000 1.001 46 V HN 0.858 nan 8.190 nan 0.000 0.431 47 V N 5.125 125.030 119.914 -0.015 0.000 2.513 47 V HA 0.561 4.681 4.120 0.000 0.000 0.299 47 V C -0.750 175.317 176.094 -0.044 0.000 1.035 47 V CA -0.615 61.656 62.300 -0.049 0.000 0.889 47 V CB 1.745 33.548 31.823 -0.033 0.000 0.988 47 V HN 0.587 nan 8.190 nan 0.000 0.440 48 L N 3.837 125.010 121.223 -0.084 0.000 2.372 48 L HA 0.859 5.199 4.340 0.000 0.000 0.274 48 L C 0.248 177.063 176.870 -0.092 0.000 0.988 48 L CA 0.249 55.060 54.840 -0.048 0.000 0.833 48 L CB 1.592 43.668 42.059 0.030 0.000 1.236 48 L HN 0.786 nan 8.230 nan 0.000 0.410 49 G N 2.786 111.545 108.800 -0.069 0.000 2.524 49 G HA2 0.729 4.689 3.960 0.000 0.000 0.310 49 G HA3 0.729 4.689 3.960 0.000 0.000 0.310 49 G C -1.470 173.404 174.900 -0.045 0.000 1.279 49 G CA -0.493 44.565 45.100 -0.070 0.000 0.974 49 G HN 0.682 nan 8.290 nan 0.000 0.484 50 V N -1.270 118.622 119.914 -0.037 0.000 3.114 50 V HA 0.748 4.868 4.120 0.000 0.000 0.308 50 V C -0.603 175.479 176.094 -0.019 0.000 1.168 50 V CA -1.226 61.059 62.300 -0.025 0.000 1.015 50 V CB 1.927 33.740 31.823 -0.016 0.000 1.050 50 V HN 0.880 nan 8.190 nan 0.000 0.433 51 E N 1.693 121.884 120.200 -0.016 0.000 2.152 51 E HA 0.330 4.680 4.350 0.000 0.000 0.285 51 E C 0.259 176.854 176.600 -0.007 0.000 1.043 51 E CA -0.572 55.821 56.400 -0.011 0.000 0.839 51 E CB 1.687 31.380 29.700 -0.012 0.000 1.069 51 E HN 0.705 nan 8.360 nan 0.000 0.399 52 K N 2.903 123.301 120.400 -0.004 0.000 1.973 52 K HA -0.097 4.223 4.320 0.000 0.000 0.212 52 K C 0.145 176.745 176.600 -0.001 0.000 1.047 52 K CA 1.246 57.533 56.287 -0.001 0.000 0.937 52 K CB -0.125 32.376 32.500 0.001 0.000 0.721 52 K HN 0.673 nan 8.250 nan 0.000 0.440 53 R N -0.578 119.922 120.500 -0.001 0.000 2.823 53 R HA -0.164 4.176 4.340 0.000 0.000 0.294 53 R C -1.507 174.793 176.300 0.001 0.000 0.952 53 R CA 0.199 56.298 56.100 -0.001 0.000 0.695 53 R CB -1.615 28.684 30.300 -0.002 0.000 1.795 53 R HN 0.304 nan 8.270 nan 0.000 0.468 54 A N 2.652 125.473 122.820 0.001 0.000 2.366 54 A HA 0.313 4.633 4.320 0.000 0.000 0.272 54 A C 1.448 179.032 177.584 0.001 0.000 1.135 54 A CA 0.228 52.266 52.037 0.002 0.000 0.804 54 A CB 0.785 19.786 19.000 0.002 0.000 1.064 54 A HN 0.722 nan 8.150 nan 0.000 0.499 55 T N -0.814 113.741 114.554 0.002 0.000 3.194 55 T HA 0.332 4.681 4.350 0.000 0.000 0.251 55 T C 0.480 175.181 174.700 0.001 0.000 1.132 55 T CA 0.599 62.699 62.100 0.001 0.000 1.028 55 T CB -0.444 68.425 68.868 0.001 0.000 0.976 55 T HN 1.201 nan 8.240 nan 0.000 0.535 56 S N 0.691 116.392 115.700 0.002 0.000 2.586 56 S HA 0.418 4.888 4.470 0.000 0.000 0.277 56 S C -2.534 172.067 174.600 0.002 0.000 1.131 56 S CA -0.861 57.340 58.200 0.002 0.000 0.848 56 S CB 1.625 64.826 63.200 0.002 0.000 1.091 56 S HN -0.035 nan 8.310 nan 0.000 0.453 57 P HA 0.114 nan 4.420 nan 0.000 0.229 57 P C 1.315 178.617 177.300 0.003 0.000 1.160 57 P CA 0.558 63.659 63.100 0.002 0.000 0.777 57 P CB 0.028 31.729 31.700 0.002 0.000 0.814 58 L N -0.767 120.457 121.223 0.003 0.000 2.395 58 L HA 0.057 4.397 4.340 0.000 0.000 0.218 58 L C 1.483 178.355 176.870 0.003 0.000 1.130 58 L CA -0.015 54.827 54.840 0.003 0.000 0.826 58 L CB -0.330 41.731 42.059 0.003 0.000 0.941 58 L HN 0.040 nan 8.230 nan 0.000 0.451 59 L N 2.286 123.511 121.223 0.004 0.000 2.385 59 L HA 0.085 4.425 4.340 0.000 0.000 0.281 59 L C 0.143 177.016 176.870 0.005 0.000 1.106 59 L CA 0.368 55.211 54.840 0.004 0.000 0.856 59 L CB 0.314 42.376 42.059 0.004 0.000 1.186 59 L HN 0.246 nan 8.230 nan 0.000 0.453 60 E N 3.430 123.634 120.200 0.006 0.000 2.037 60 E HA -0.080 4.270 4.350 0.000 0.000 0.253 60 E C 1.490 178.095 176.600 0.007 0.000 1.265 60 E CA 0.383 56.787 56.400 0.006 0.000 0.972 60 E CB 0.301 30.005 29.700 0.007 0.000 1.054 60 E HN 0.776 nan 8.360 nan 0.000 0.432 61 S N 2.926 118.630 115.700 0.007 0.000 2.444 61 S HA -0.242 4.228 4.470 0.000 0.000 0.244 61 S C 1.200 175.806 174.600 0.009 0.000 1.025 61 S CA 1.737 59.941 58.200 0.007 0.000 0.995 61 S CB -0.183 63.021 63.200 0.006 0.000 0.781 61 S HN 0.561 nan 8.310 nan 0.000 0.496 62 D N 1.533 121.939 120.400 0.010 0.000 2.328 62 D HA 0.065 4.705 4.640 0.000 0.000 0.226 62 D C 1.390 177.698 176.300 0.014 0.000 1.066 62 D CA 0.668 54.675 54.000 0.013 0.000 0.861 62 D CB -0.494 40.314 40.800 0.014 0.000 0.912 62 D HN 0.638 nan 8.370 nan 0.000 0.521 63 S N -0.430 115.278 115.700 0.012 0.000 2.557 63 S HA 0.170 4.640 4.470 0.000 0.000 0.223 63 S C 0.498 175.105 174.600 0.011 0.000 0.969 63 S CA -0.657 57.550 58.200 0.012 0.000 0.927 63 S CB -0.129 63.077 63.200 0.010 0.000 0.806 63 S HN 0.044 nan 8.310 nan 0.000 0.489 64 I N 2.925 123.502 120.570 0.011 0.000 2.291 64 I HA 0.376 4.546 4.170 0.000 0.000 0.290 64 I C 0.190 176.315 176.117 0.013 0.000 1.050 64 I CA -0.039 61.267 61.300 0.010 0.000 1.245 64 I CB 0.610 38.614 38.000 0.008 0.000 1.405 64 I HN 0.419 nan 8.210 nan 0.000 0.478 65 E N 6.668 126.876 120.200 0.013 0.000 2.173 65 E HA 0.244 4.594 4.350 0.000 0.000 0.249 65 E C 0.089 176.697 176.600 0.013 0.000 0.923 65 E CA -0.180 56.231 56.400 0.018 0.000 0.754 65 E CB 0.569 30.280 29.700 0.019 0.000 1.177 65 E HN 0.434 nan 8.360 nan 0.000 0.430 66 K N 3.322 123.731 120.400 0.014 0.000 2.387 66 K HA 0.321 4.641 4.320 0.000 0.000 0.203 66 K C -0.053 176.557 176.600 0.017 0.000 1.030 66 K CA 0.054 56.345 56.287 0.008 0.000 1.099 66 K CB 0.776 33.278 32.500 0.003 0.000 0.863 66 K HN 0.441 nan 8.250 nan 0.000 0.529 67 I N 2.008 122.602 120.570 0.041 0.000 2.478 67 I HA 0.219 4.389 4.170 0.000 0.000 0.287 67 I C -0.680 175.501 176.117 0.107 0.000 1.042 67 I CA -1.176 60.177 61.300 0.088 0.000 1.067 67 I CB 1.973 40.051 38.000 0.130 0.000 1.233 67 I HN -0.260 nan 8.210 nan 0.000 0.431 68 V N 2.012 121.931 119.914 0.008 0.000 3.040 68 V HA 0.583 4.703 4.120 0.000 0.000 0.312 68 V C -0.644 175.195 176.094 -0.425 0.000 1.115 68 V CA -0.775 61.476 62.300 -0.082 0.000 0.998 68 V CB 2.047 33.821 31.823 -0.081 0.000 1.042 68 V HN 0.816 nan 8.190 nan 0.000 0.433 69 E N 1.620 121.570 120.200 -0.416 0.000 2.227 69 E HA 0.364 4.714 4.350 0.000 0.000 0.282 69 E C -0.107 176.285 176.600 -0.346 0.000 1.015 69 E CA -0.771 55.242 56.400 -0.644 0.000 0.823 69 E CB 1.448 30.994 29.700 -0.257 0.000 1.081 69 E HN 0.683 nan 8.360 nan 0.000 0.396 70 I N 2.591 122.944 120.570 -0.362 0.000 2.512 70 I HA 0.125 4.295 4.170 0.000 0.000 0.247 70 I C 0.789 176.815 176.117 -0.152 0.000 1.094 70 I CA 0.832 61.996 61.300 -0.226 0.000 1.427 70 I CB -0.578 37.280 38.000 -0.238 0.000 1.149 70 I HN 0.585 nan 8.210 nan 0.000 0.438 71 D N -1.262 119.051 120.400 -0.145 0.000 2.677 71 D HA 0.250 4.890 4.640 0.000 0.000 0.298 71 D C 0.742 177.094 176.300 0.087 0.000 1.250 71 D CA -0.564 53.439 54.000 0.004 0.000 0.888 71 D CB 1.696 42.553 40.800 0.095 0.000 1.397 71 D HN -0.250 nan 8.370 nan 0.000 0.461 72 R N -0.511 120.119 120.500 0.216 0.000 2.241 72 R HA -0.123 4.217 4.340 0.000 0.000 0.224 72 R C 0.957 177.448 176.300 0.318 0.000 1.101 72 R CA 1.267 57.509 56.100 0.237 0.000 0.995 72 R CB -0.099 30.308 30.300 0.178 0.000 0.870 72 R HN 0.426 nan 8.270 nan 0.000 0.463 73 H N -2.227 116.907 119.070 0.107 0.000 2.674 73 H HA 0.334 4.890 4.556 0.000 0.000 0.274 73 H C -0.188 175.220 175.328 0.133 0.000 1.121 73 H CA -0.404 55.732 56.048 0.146 0.000 1.132 73 H CB -0.004 29.839 29.762 0.135 0.000 1.606 73 H HN 0.035 nan 8.280 nan 0.000 0.558 74 I N 0.721 121.183 120.570 -0.180 0.000 2.610 74 I HA 0.538 4.708 4.170 0.000 0.000 0.289 74 I C -0.303 175.616 176.117 -0.329 0.000 1.163 74 I CA -0.862 60.287 61.300 -0.252 0.000 1.044 74 I CB 2.556 40.298 38.000 -0.430 0.000 1.251 74 I HN 0.279 nan 8.210 nan 0.000 0.424 75 G N 3.587 112.194 108.800 -0.322 0.000 2.680 75 G HA2 0.776 4.736 3.960 0.000 0.000 0.290 75 G HA3 0.776 4.736 3.960 0.000 0.000 0.290 75 G C -1.433 173.299 174.900 -0.281 0.000 1.355 75 G CA -0.694 43.949 45.100 -0.761 0.000 0.903 75 G HN 0.882 nan 8.290 nan 0.000 0.474 76 C N -1.168 117.986 119.300 -0.245 0.000 3.170 76 C HA 0.942 5.402 4.460 0.000 0.000 0.319 76 C C -0.087 174.888 174.990 -0.026 0.000 1.260 76 C CA -0.320 58.651 59.018 -0.078 0.000 1.374 76 C CB 1.030 28.715 27.740 -0.092 0.000 1.739 76 C HN 1.648 nan 8.230 nan 0.000 0.479 77 A N 4.007 126.831 122.820 0.006 0.000 2.337 77 A HA 0.926 5.246 4.320 0.000 0.000 0.329 77 A C -0.364 177.220 177.584 0.000 0.000 1.146 77 A CA -0.570 51.472 52.037 0.009 0.000 0.800 77 A CB 1.082 20.089 19.000 0.011 0.000 1.220 77 A HN 1.601 nan 8.150 nan 0.000 0.472 78 M N 0.509 120.105 119.600 -0.006 0.000 2.602 78 M HA 0.834 5.314 4.480 0.000 0.000 0.312 78 M C -0.571 175.728 176.300 -0.001 0.000 1.181 78 M CA -0.525 54.771 55.300 -0.006 0.000 0.910 78 M CB 2.161 34.747 32.600 -0.023 0.000 1.723 78 M HN 0.548 nan 8.290 nan 0.000 0.459 79 S N 0.666 116.371 115.700 0.008 0.000 2.572 79 S HA 0.895 5.365 4.470 0.000 0.000 0.274 79 S C -0.432 174.179 174.600 0.019 0.000 1.150 79 S CA 0.566 58.771 58.200 0.009 0.000 0.944 79 S CB 1.473 64.676 63.200 0.005 0.000 1.071 79 S HN 1.628 nan 8.310 nan 0.000 0.479 80 G N 2.930 111.740 108.800 0.016 0.000 2.295 80 G HA2 -0.031 3.929 3.960 0.000 0.000 0.195 80 G HA3 -0.031 3.929 3.960 0.000 0.000 0.195 80 G C -1.257 173.654 174.900 0.019 0.000 1.269 80 G CA -0.568 44.546 45.100 0.023 0.000 1.170 80 G HN 1.026 nan 8.290 nan 0.000 0.511 81 L N 2.633 123.872 121.223 0.026 0.000 2.451 81 L HA 0.190 4.530 4.340 0.000 0.000 0.272 81 L C 2.418 179.301 176.870 0.021 0.000 1.258 81 L CA 0.479 55.335 54.840 0.026 0.000 1.132 81 L CB -0.433 41.647 42.059 0.036 0.000 1.361 81 L HN 0.890 nan 8.230 nan 0.000 0.438 82 T N -1.684 112.876 114.554 0.010 0.000 2.802 82 T HA -0.293 4.057 4.350 0.000 0.000 0.269 82 T C 1.849 176.549 174.700 -0.000 0.000 1.062 82 T CA 1.221 63.321 62.100 -0.000 0.000 1.133 82 T CB -0.021 68.847 68.868 -0.001 0.000 0.852 82 T HN 0.607 nan 8.240 nan 0.000 0.485 83 A N 1.823 124.651 122.820 0.012 0.000 2.015 83 A HA -0.055 4.265 4.320 0.000 0.000 0.219 83 A C 2.065 179.666 177.584 0.029 0.000 1.163 83 A CA 1.524 53.571 52.037 0.017 0.000 0.646 83 A CB -0.659 18.355 19.000 0.023 0.000 0.806 83 A HN 0.459 nan 8.150 nan 0.000 0.448 84 D N -0.101 120.325 120.400 0.043 0.000 2.264 84 D HA 0.055 4.695 4.640 0.000 0.000 0.208 84 D C 1.953 178.231 176.300 -0.036 0.000 0.966 84 D CA 1.140 55.194 54.000 0.091 0.000 0.864 84 D CB -0.152 40.748 40.800 0.167 0.000 0.933 84 D HN 0.436 nan 8.370 nan 0.000 0.499 85 A N 0.473 123.242 122.820 -0.086 0.000 2.167 85 A HA -0.069 4.251 4.320 0.000 0.000 0.214 85 A C 1.971 179.481 177.584 -0.124 0.000 1.151 85 A CA 0.423 52.361 52.037 -0.165 0.000 0.735 85 A CB -0.067 18.864 19.000 -0.116 0.000 0.802 85 A HN -0.032 nan 8.150 nan 0.000 0.467 86 R N 0.987 121.452 120.500 -0.058 0.000 2.080 86 R HA -0.137 4.203 4.340 0.000 0.000 0.236 86 R C 2.516 178.800 176.300 -0.026 0.000 1.137 86 R CA 1.947 58.028 56.100 -0.031 0.000 0.943 86 R CB -1.547 28.752 30.300 -0.002 0.000 0.846 86 R HN 0.697 nan 8.270 nan 0.000 0.431 87 S N 0.456 116.155 115.700 -0.002 0.000 2.423 87 S HA -0.092 4.378 4.470 0.000 0.000 0.231 87 S C 2.142 176.738 174.600 -0.007 0.000 1.014 87 S CA 1.068 59.289 58.200 0.035 0.000 0.965 87 S CB -0.263 63.010 63.200 0.122 0.000 0.785 87 S HN 0.207 nan 8.310 nan 0.000 0.495 88 M N 1.006 120.512 119.600 -0.156 0.000 2.175 88 M HA 0.034 4.514 4.480 0.000 0.000 0.264 88 M C 2.059 178.312 176.300 -0.078 0.000 1.063 88 M CA 1.330 56.503 55.300 -0.212 0.000 1.119 88 M CB -0.576 31.756 32.600 -0.447 0.000 1.377 88 M HN 0.310 nan 8.290 nan 0.000 0.415 89 I N -0.176 120.342 120.570 -0.086 0.000 2.286 89 I HA -0.197 3.973 4.170 0.000 0.000 0.245 89 I C 2.377 178.468 176.117 -0.044 0.000 1.104 89 I CA 1.291 62.547 61.300 -0.073 0.000 1.397 89 I CB -1.118 36.836 38.000 -0.077 0.000 1.072 89 I HN 0.287 nan 8.210 nan 0.000 0.417 90 E N 1.375 121.567 120.200 -0.014 0.000 2.058 90 E HA -0.310 4.040 4.350 0.000 0.000 0.194 90 E C 2.215 178.819 176.600 0.006 0.000 0.997 90 E CA 1.939 58.339 56.400 -0.001 0.000 0.801 90 E CB -0.471 29.243 29.700 0.024 0.000 0.746 90 E HN 0.555 nan 8.360 nan 0.000 0.450 91 H N -0.467 118.578 119.070 -0.041 0.000 2.353 91 H HA 0.028 4.584 4.556 0.000 0.000 0.300 91 H C 1.774 177.068 175.328 -0.056 0.000 1.090 91 H CA 2.346 58.373 56.048 -0.034 0.000 1.327 91 H CB -0.419 29.331 29.762 -0.020 0.000 1.383 91 H HN 0.229 nan 8.280 nan 0.000 0.508 92 A N 0.705 123.475 122.820 -0.083 0.000 1.902 92 A HA -0.150 4.170 4.320 0.000 0.000 0.217 92 A C 2.441 179.921 177.584 -0.175 0.000 1.181 92 A CA 1.625 53.571 52.037 -0.152 0.000 0.623 92 A CB -0.445 18.491 19.000 -0.107 0.000 0.818 92 A HN 0.491 nan 8.150 nan 0.000 0.443 93 R N -1.113 119.308 120.500 -0.132 0.000 2.075 93 R HA -0.063 4.277 4.340 0.000 0.000 0.232 93 R C 2.286 178.517 176.300 -0.115 0.000 1.126 93 R CA 1.753 57.787 56.100 -0.109 0.000 0.963 93 R CB -0.684 29.568 30.300 -0.080 0.000 0.858 93 R HN 0.493 nan 8.270 nan 0.000 0.435 94 T N 0.783 115.255 114.554 -0.137 0.000 2.746 94 T HA -0.145 4.205 4.350 0.000 0.000 0.267 94 T C 1.892 176.483 174.700 -0.181 0.000 1.039 94 T CA 1.445 63.460 62.100 -0.141 0.000 1.142 94 T CB -0.210 68.580 68.868 -0.129 0.000 0.866 94 T HN 0.385 nan 8.240 nan 0.000 0.444 95 A N 1.318 123.979 122.820 -0.264 0.000 1.898 95 A HA 0.194 4.514 4.320 0.000 0.000 0.216 95 A C 2.632 180.144 177.584 -0.119 0.000 1.181 95 A CA 1.770 53.669 52.037 -0.230 0.000 0.620 95 A CB -1.062 17.742 19.000 -0.326 0.000 0.819 95 A HN 0.499 nan 8.150 nan 0.000 0.442 96 A N -0.658 122.095 122.820 -0.111 0.000 1.902 96 A HA 0.005 4.325 4.320 0.000 0.000 0.217 96 A C 2.222 179.812 177.584 0.009 0.000 1.181 96 A CA 1.817 53.833 52.037 -0.036 0.000 0.623 96 A CB -0.865 18.110 19.000 -0.042 0.000 0.818 96 A HN 0.380 nan 8.150 nan 0.000 0.443 97 V N -0.635 119.257 119.914 -0.036 0.000 2.453 97 V HA -0.170 3.950 4.120 0.000 0.000 0.247 97 V C 2.700 178.740 176.094 -0.091 0.000 1.048 97 V CA 2.326 64.603 62.300 -0.040 0.000 1.049 97 V CB -0.981 30.812 31.823 -0.051 0.000 0.672 97 V HN 0.584 nan 8.190 nan 0.000 0.457 98 T N -1.219 113.241 114.554 -0.157 0.000 2.821 98 T HA -0.228 4.122 4.350 0.000 0.000 0.267 98 T C 1.856 176.352 174.700 -0.340 0.000 1.046 98 T CA 1.951 63.838 62.100 -0.354 0.000 1.139 98 T CB -0.311 68.328 68.868 -0.383 0.000 0.871 98 T HN 0.685 nan 8.240 nan 0.000 0.454 99 H N 1.431 120.413 119.070 -0.147 0.000 2.387 99 H HA 0.036 4.592 4.556 0.000 0.000 0.299 99 H C 2.356 177.753 175.328 0.115 0.000 1.090 99 H CA 1.618 57.697 56.048 0.051 0.000 1.332 99 H CB -0.173 29.599 29.762 0.017 0.000 1.386 99 H HN 0.256 nan 8.280 nan 0.000 0.516 100 N N -0.178 118.575 118.700 0.089 0.000 2.142 100 N HA -0.143 4.597 4.740 0.000 0.000 0.186 100 N C 1.954 177.463 175.510 -0.002 0.000 1.023 100 N CA 1.035 54.120 53.050 0.058 0.000 0.852 100 N CB -0.050 38.468 38.487 0.052 0.000 0.998 100 N HN 0.355 nan 8.380 nan 0.000 0.424 101 L N 0.711 121.895 121.223 -0.065 0.000 2.046 101 L HA -0.123 4.217 4.340 0.000 0.000 0.208 101 L C 1.604 178.524 176.870 0.083 0.000 1.077 101 L CA 1.620 56.436 54.840 -0.040 0.000 0.747 101 L CB -0.886 41.096 42.059 -0.128 0.000 0.896 101 L HN 0.191 nan 8.230 nan 0.000 0.432 102 Y N -2.148 118.073 120.300 -0.133 0.000 2.448 102 Y HA 0.015 4.565 4.550 0.000 0.000 0.289 102 Y C 1.669 177.212 175.900 -0.595 0.000 1.114 102 Y CA 0.381 58.278 58.100 -0.338 0.000 1.235 102 Y CB -0.711 37.523 38.460 -0.378 0.000 1.045 102 Y HN 0.215 nan 8.280 nan 0.000 0.554 103 Y N -0.757 119.475 120.300 -0.113 0.000 2.500 103 Y HA 0.208 4.758 4.550 0.000 0.000 0.246 103 Y C 0.431 176.278 175.900 -0.087 0.000 1.146 103 Y CA -0.417 57.583 58.100 -0.166 0.000 1.230 103 Y CB 0.407 38.623 38.460 -0.407 0.000 1.214 103 Y HN -0.053 nan 8.280 nan 0.000 0.526 104 D N 2.039 122.465 120.400 0.044 0.000 2.723 104 D HA -0.211 4.429 4.640 0.000 0.000 0.236 104 D C -0.319 176.021 176.300 0.067 0.000 1.138 104 D CA 1.551 55.577 54.000 0.042 0.000 0.676 104 D CB -0.780 40.034 40.800 0.025 0.000 1.069 104 D HN 0.730 nan 8.370 nan 0.000 0.430 105 E N -1.567 118.693 120.200 0.099 0.000 2.416 105 E HA 0.485 4.835 4.350 0.000 0.000 0.280 105 E C -1.299 175.398 176.600 0.161 0.000 1.055 105 E CA -1.120 55.347 56.400 0.112 0.000 0.825 105 E CB 0.714 30.500 29.700 0.143 0.000 1.312 105 E HN -0.128 nan 8.360 nan 0.000 0.452 106 D N 0.839 121.273 120.400 0.058 0.000 2.344 106 D HA 0.272 4.912 4.640 0.000 0.000 0.244 106 D C -0.237 176.106 176.300 0.072 0.000 1.134 106 D CA -0.235 53.759 54.000 -0.010 0.000 0.930 106 D CB 1.030 41.611 40.800 -0.365 0.000 1.175 106 D HN 0.435 nan 8.370 nan 0.000 0.437 107 I N 0.944 121.556 120.570 0.070 0.000 2.472 107 I HA 0.063 4.233 4.170 0.000 0.000 0.290 107 I C 0.238 176.315 176.117 -0.067 0.000 1.016 107 I CA -0.439 60.716 61.300 -0.241 0.000 1.348 107 I CB 0.355 38.212 38.000 -0.240 0.000 1.417 107 I HN 0.146 nan 8.210 nan 0.000 0.521 108 N N 4.626 123.203 118.700 -0.204 0.000 2.513 108 N HA 0.035 4.775 4.740 0.000 0.000 0.268 108 N C 1.127 176.562 175.510 -0.124 0.000 1.180 108 N CA -0.477 52.508 53.050 -0.108 0.000 0.948 108 N CB 1.557 39.969 38.487 -0.124 0.000 1.083 108 N HN 0.471 nan 8.380 nan 0.000 0.455 109 V N 1.922 121.801 119.914 -0.059 0.000 2.380 109 V HA -0.259 3.861 4.120 0.000 0.000 0.251 109 V C 2.258 178.203 176.094 -0.249 0.000 1.063 109 V CA 1.651 63.905 62.300 -0.076 0.000 1.055 109 V CB -0.549 31.347 31.823 0.122 0.000 0.657 109 V HN 0.785 nan 8.190 nan 0.000 0.455 110 E N 0.293 120.358 120.200 -0.226 0.000 2.077 110 E HA -0.189 4.161 4.350 0.000 0.000 0.193 110 E C 2.389 178.682 176.600 -0.512 0.000 0.989 110 E CA 1.689 57.775 56.400 -0.523 0.000 0.800 110 E CB -0.039 29.585 29.700 -0.126 0.000 0.746 110 E HN 0.644 nan 8.360 nan 0.000 0.452 111 S N 1.644 117.157 115.700 -0.311 0.000 2.356 111 S HA -0.133 4.337 4.470 0.000 0.000 0.223 111 S C 1.891 176.307 174.600 -0.306 0.000 1.032 111 S CA 0.767 58.805 58.200 -0.270 0.000 1.005 111 S CB -0.373 62.682 63.200 -0.242 0.000 0.867 111 S HN 0.326 nan 8.310 nan 0.000 0.449 112 L N 2.051 123.086 121.223 -0.313 0.000 2.043 112 L HA -0.151 4.189 4.340 0.000 0.000 0.212 112 L C 2.001 178.665 176.870 -0.343 0.000 1.075 112 L CA 2.004 56.675 54.840 -0.281 0.000 0.752 112 L CB -1.897 40.007 42.059 -0.258 0.000 0.891 112 L HN 0.300 nan 8.230 nan 0.000 0.432 113 T N -0.313 113.911 114.554 -0.551 0.000 2.737 113 T HA -0.214 4.136 4.350 0.000 0.000 0.265 113 T C 1.726 175.973 174.700 -0.756 0.000 1.038 113 T CA 1.600 63.249 62.100 -0.751 0.000 1.144 113 T CB -0.116 67.966 68.868 -1.311 0.000 0.866 113 T HN 0.310 nan 8.240 nan 0.000 0.434 114 Q N 1.386 120.727 119.800 -0.765 0.000 2.135 114 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 114 Q C 2.411 178.332 176.000 -0.133 0.000 0.981 114 Q CA 2.001 57.598 55.803 -0.342 0.000 0.856 114 Q CB -0.815 27.845 28.738 -0.130 0.000 0.902 114 Q HN 0.452 nan 8.270 nan 0.000 0.425 115 S N -1.444 114.179 115.700 -0.129 0.000 2.356 115 S HA -0.111 4.359 4.470 0.000 0.000 0.223 115 S C 1.863 176.519 174.600 0.093 0.000 1.032 115 S CA 1.378 59.593 58.200 0.025 0.000 1.005 115 S CB -0.434 62.773 63.200 0.013 0.000 0.867 115 S HN 0.299 nan 8.310 nan 0.000 0.449 116 V N 1.086 121.004 119.914 0.007 0.000 2.343 116 V HA -0.200 3.920 4.120 0.000 0.000 0.247 116 V C 2.683 178.769 176.094 -0.014 0.000 1.051 116 V CA 1.875 64.181 62.300 0.010 0.000 1.036 116 V CB -1.056 30.723 31.823 -0.073 0.000 0.654 116 V HN 0.678 nan 8.190 nan 0.000 0.451 117 C N 0.044 119.331 119.300 -0.022 0.000 2.419 117 C HA -0.123 4.337 4.460 0.000 0.000 0.281 117 C C 2.387 177.423 174.990 0.075 0.000 1.336 117 C CA 0.649 59.703 59.018 0.060 0.000 1.770 117 C CB -1.150 26.678 27.740 0.147 0.000 1.929 117 C HN 0.588 nan 8.230 nan 0.000 0.509 118 D N 0.815 121.242 120.400 0.045 0.000 2.264 118 D HA -0.048 4.592 4.640 0.000 0.000 0.208 118 D C 1.975 178.287 176.300 0.019 0.000 0.966 118 D CA 0.904 54.924 54.000 0.034 0.000 0.864 118 D CB -0.222 40.597 40.800 0.032 0.000 0.933 118 D HN 0.492 nan 8.370 nan 0.000 0.499 119 L N 0.193 121.423 121.223 0.011 0.000 2.179 119 L HA 0.026 4.366 4.340 0.000 0.000 0.208 119 L C 2.494 179.468 176.870 0.174 0.000 1.096 119 L CA 0.464 55.335 54.840 0.052 0.000 0.779 119 L CB -0.542 41.564 42.059 0.079 0.000 0.922 119 L HN -0.068 nan 8.230 nan 0.000 0.443 120 A N 1.429 124.388 122.820 0.232 0.000 1.879 120 A HA -0.273 4.047 4.320 0.000 0.000 0.222 120 A C 2.034 179.782 177.584 0.275 0.000 1.368 120 A CA 2.061 54.263 52.037 0.276 0.000 0.707 120 A CB -1.142 17.986 19.000 0.212 0.000 0.846 120 A HN 0.411 nan 8.150 nan 0.000 0.468 121 L N -0.509 120.832 121.223 0.196 0.000 2.650 121 L HA 0.003 4.343 4.340 0.000 0.000 0.235 121 L C 1.154 177.900 176.870 -0.208 0.000 1.149 121 L CA -0.005 54.883 54.840 0.081 0.000 0.887 121 L CB -0.369 41.646 42.059 -0.073 0.000 1.021 121 L HN 0.319 nan 8.230 nan 0.000 0.441 122 R N 1.120 121.609 120.500 -0.018 0.000 4.739 122 R HA 0.091 4.431 4.340 0.000 0.000 0.203 122 R C -0.409 175.858 176.300 -0.055 0.000 2.125 122 R CA 0.038 56.087 56.100 -0.085 0.000 1.743 122 R CB -0.605 29.671 30.300 -0.041 0.000 1.271 122 R HN 0.180 nan 8.270 nan 0.000 0.746 126 R N 2.230 122.694 120.500 -0.059 0.000 2.459 126 R HA 0.182 4.522 4.340 0.000 0.000 0.301 126 R C -0.465 175.803 176.300 -0.053 0.000 1.286 126 R CA -0.443 55.613 56.100 -0.072 0.000 1.046 126 R CB -0.001 30.218 30.300 -0.135 0.000 1.071 126 R HN 0.100 nan 8.270 nan 0.000 0.512 127 L N 4.914 126.118 121.223 -0.033 0.000 2.264 127 L HA 0.492 4.832 4.340 0.000 0.000 0.287 127 L C -0.767 176.091 176.870 -0.020 0.000 1.039 127 L CA -0.434 54.394 54.840 -0.020 0.000 0.829 127 L CB 0.804 42.856 42.059 -0.012 0.000 1.211 127 L HN 0.822 nan 8.230 nan 0.000 0.427 128 M N 2.949 122.541 119.600 -0.013 0.000 2.394 128 M HA 0.085 4.565 4.480 0.000 0.000 0.246 128 M C 0.242 176.549 176.300 0.011 0.000 0.967 128 M CA 0.029 55.311 55.300 -0.030 0.000 0.835 128 M CB 1.755 34.307 32.600 -0.080 0.000 2.169 128 M HN 0.576 nan 8.290 nan 0.000 0.479 129 S N 3.599 119.293 115.700 -0.010 0.000 2.481 129 S HA 0.124 4.594 4.470 0.000 0.000 0.231 129 S C 0.441 175.044 174.600 0.005 0.000 0.996 129 S CA 0.599 58.805 58.200 0.009 0.000 0.942 129 S CB -0.107 63.090 63.200 -0.005 0.000 0.768 129 S HN 0.793 nan 8.310 nan 0.000 0.520 130 R N -1.069 119.385 120.500 -0.076 0.000 2.733 130 R HA 0.653 4.993 4.340 0.000 0.000 0.272 130 R C -3.717 172.275 176.300 -0.512 0.000 1.029 130 R CA -2.063 53.897 56.100 -0.233 0.000 0.888 130 R CB -0.062 30.136 30.300 -0.170 0.000 1.251 130 R HN -0.056 nan 8.270 nan 0.000 0.464 131 P HA 0.171 nan 4.420 nan 0.000 0.275 131 P C -0.884 176.151 177.300 -0.441 0.000 1.266 131 P CA -0.341 62.205 63.100 -0.922 0.000 0.793 131 P CB 0.314 31.439 31.700 -0.958 0.000 1.074 132 F N -0.541 119.302 119.950 -0.178 0.000 2.410 132 F HA 0.355 4.882 4.527 0.000 0.000 0.334 132 F C 1.789 177.541 175.800 -0.079 0.000 1.134 132 F CA 0.174 58.120 58.000 -0.090 0.000 1.227 132 F CB 0.405 39.375 39.000 -0.049 0.000 1.194 132 F HN 0.288 nan 8.300 nan 0.000 0.571 133 G N 1.746 110.651 108.800 0.175 0.000 4.098 133 G HA2 0.414 4.374 3.960 0.000 0.000 0.300 133 G HA3 0.414 4.374 3.960 0.000 0.000 0.300 133 G C -1.233 173.711 174.900 0.075 0.000 1.187 133 G CA -0.077 45.075 45.100 0.087 0.000 0.964 133 G HN 0.481 nan 8.290 nan 0.000 0.559 134 V N -0.418 119.543 119.914 0.078 0.000 3.012 134 V HA 0.850 4.970 4.120 0.000 0.000 0.307 134 V C -0.958 175.156 176.094 0.033 0.000 1.166 134 V CA -0.444 61.877 62.300 0.036 0.000 0.974 134 V CB 1.993 33.812 31.823 -0.006 0.000 1.040 134 V HN 0.511 nan 8.190 nan 0.000 0.428 135 A N 5.894 128.745 122.820 0.053 0.000 2.299 135 A HA 1.006 5.326 4.320 0.000 0.000 0.332 135 A C -1.260 176.370 177.584 0.077 0.000 1.131 135 A CA -0.751 51.340 52.037 0.091 0.000 0.844 135 A CB 1.434 20.555 19.000 0.202 0.000 1.251 135 A HN 0.952 nan 8.150 nan 0.000 0.486 136 L N -0.018 121.276 121.223 0.117 0.000 2.409 136 L HA 0.509 4.849 4.340 0.000 0.000 0.262 136 L C -1.256 175.713 176.870 0.165 0.000 0.992 136 L CA -0.430 54.461 54.840 0.084 0.000 0.817 136 L CB 2.046 44.110 42.059 0.008 0.000 1.350 136 L HN 0.545 nan 8.230 nan 0.000 0.411 137 L N 3.582 124.865 121.223 0.100 0.000 2.316 137 L HA 0.535 4.875 4.340 0.000 0.000 0.280 137 L C -0.657 176.267 176.870 0.090 0.000 1.006 137 L CA -0.297 54.610 54.840 0.112 0.000 0.836 137 L CB 1.729 43.810 42.059 0.037 0.000 1.221 137 L HN 0.443 nan 8.230 nan 0.000 0.418 138 I N 3.313 123.965 120.570 0.137 0.000 2.321 138 I HA 0.513 4.683 4.170 0.000 0.000 0.291 138 I C 0.260 176.470 176.117 0.156 0.000 0.998 138 I CA -0.207 61.152 61.300 0.099 0.000 1.227 138 I CB 1.658 39.693 38.000 0.058 0.000 1.368 138 I HN 0.597 nan 8.210 nan 0.000 0.466 139 A N 4.879 127.761 122.820 0.103 0.000 2.350 139 A HA 0.976 5.296 4.320 0.000 0.000 0.324 139 A C -0.080 177.587 177.584 0.138 0.000 1.118 139 A CA -0.338 51.779 52.037 0.133 0.000 0.783 139 A CB 1.634 20.715 19.000 0.135 0.000 1.236 139 A HN 0.860 nan 8.150 nan 0.000 0.457 140 G N 0.274 109.186 108.800 0.186 0.000 2.427 140 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 140 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 140 G C -1.752 173.324 174.900 0.294 0.000 1.280 140 G CA -0.393 44.823 45.100 0.194 0.000 0.837 140 G HN 1.178 nan 8.290 nan 0.000 0.482 141 H N 0.280 119.437 119.070 0.146 0.000 2.974 141 H HA 0.614 5.170 4.556 0.000 0.000 0.366 141 H C -1.837 173.554 175.328 0.105 0.000 1.155 141 H CA -0.095 55.980 56.048 0.044 0.000 1.186 141 H CB 2.592 32.290 29.762 -0.105 0.000 1.799 141 H HN 0.808 nan 8.280 nan 0.000 0.541 142 D N 1.796 121.786 120.400 -0.684 0.000 2.661 142 D HA 0.364 5.004 4.640 0.000 0.000 0.228 142 D C 0.366 176.344 176.300 -0.537 0.000 1.210 142 D CA -0.289 53.498 54.000 -0.355 0.000 0.826 142 D CB 1.103 41.854 40.800 -0.080 0.000 1.542 142 D HN 0.449 nan 8.370 nan 0.000 0.447 143 A N 0.948 123.632 122.820 -0.227 0.000 2.131 143 A HA -0.150 4.170 4.320 0.000 0.000 0.220 143 A C 1.185 178.703 177.584 -0.110 0.000 1.158 143 A CA 1.243 53.206 52.037 -0.124 0.000 0.665 143 A CB -0.572 18.412 19.000 -0.027 0.000 0.795 143 A HN 0.660 nan 8.150 nan 0.000 0.460 144 D N -0.950 119.382 120.400 -0.113 0.000 2.340 144 D HA 0.186 4.826 4.640 0.000 0.000 0.220 144 D C 1.013 177.276 176.300 -0.062 0.000 1.039 144 D CA 0.931 54.892 54.000 -0.066 0.000 0.866 144 D CB 0.460 41.234 40.800 -0.043 0.000 0.913 144 D HN 0.488 nan 8.370 nan 0.000 0.523 145 G N -0.389 108.265 108.800 -0.244 0.000 3.039 145 G HA2 0.282 4.242 3.960 0.000 0.000 0.202 145 G HA3 0.282 4.242 3.960 0.000 0.000 0.202 145 G C -1.350 173.399 174.900 -0.251 0.000 1.151 145 G CA -0.663 44.239 45.100 -0.331 0.000 0.836 145 G HN -0.053 nan 8.290 nan 0.000 0.598 146 Y N 1.304 121.709 120.300 0.176 0.000 2.442 146 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 146 Y C 0.828 176.762 175.900 0.056 0.000 1.129 146 Y CA 0.412 58.610 58.100 0.164 0.000 1.365 146 Y CB 0.795 39.360 38.460 0.175 0.000 1.233 146 Y HN 0.240 nan 8.280 nan 0.000 0.529 147 Q N 2.389 122.299 119.800 0.184 0.000 2.379 147 Q HA 0.621 4.961 4.340 0.000 0.000 0.278 147 Q C -1.888 174.067 176.000 -0.074 0.000 1.068 147 Q CA -1.154 54.630 55.803 -0.031 0.000 0.816 147 Q CB 2.999 31.712 28.738 -0.042 0.000 1.387 147 Q HN 0.556 nan 8.270 nan 0.000 0.413 148 L N 1.913 122.968 121.223 -0.280 0.000 2.381 148 L HA 0.681 5.021 4.340 0.000 0.000 0.274 148 L C -1.995 174.690 176.870 -0.308 0.000 0.988 148 L CA -0.150 54.601 54.840 -0.148 0.000 0.824 148 L CB 1.035 43.062 42.059 -0.054 0.000 1.263 148 L HN 0.531 nan 8.230 nan 0.000 0.410 149 F N 3.161 123.205 119.950 0.156 0.000 2.563 149 F HA 0.469 4.996 4.527 0.000 0.000 0.316 149 F C -0.296 175.683 175.800 0.299 0.000 1.076 149 F CA -0.530 57.611 58.000 0.234 0.000 0.921 149 F CB 1.723 40.786 39.000 0.106 0.000 1.209 149 F HN 0.504 nan 8.300 nan 0.000 0.462 150 H N 1.513 120.892 119.070 0.515 0.000 2.587 150 H HA 0.768 5.324 4.556 0.000 0.000 0.325 150 H C -1.507 174.046 175.328 0.375 0.000 1.012 150 H CA -0.847 55.418 56.048 0.361 0.000 1.213 150 H CB 1.193 31.184 29.762 0.380 0.000 1.431 150 H HN 0.790 nan 8.280 nan 0.000 0.492 151 A N 5.560 128.475 122.820 0.159 0.000 2.304 151 A HA 0.348 4.668 4.320 0.000 0.000 0.314 151 A C -0.561 176.983 177.584 -0.068 0.000 1.187 151 A CA -0.757 51.311 52.037 0.052 0.000 0.810 151 A CB 0.937 19.959 19.000 0.037 0.000 1.183 151 A HN 0.853 nan 8.150 nan 0.000 0.487 152 E N 2.766 122.911 120.200 -0.092 0.000 2.235 152 E HA 0.330 4.680 4.350 0.000 0.000 0.265 152 E C -2.087 174.542 176.600 0.047 0.000 0.940 152 E CA -2.014 54.355 56.400 -0.053 0.000 0.819 152 E CB 1.300 30.945 29.700 -0.091 0.000 1.206 152 E HN 0.321 nan 8.360 nan 0.000 0.409 153 P HA -0.139 nan 4.420 nan 0.000 0.234 153 P C 0.883 178.246 177.300 0.105 0.000 1.162 153 P CA 0.944 64.119 63.100 0.124 0.000 0.759 153 P CB 0.061 31.814 31.700 0.089 0.000 0.813 154 S N -2.315 113.436 115.700 0.085 0.000 2.470 154 S HA 0.200 4.670 4.470 0.000 0.000 0.225 154 S C 1.805 176.466 174.600 0.102 0.000 1.006 154 S CA 0.733 58.986 58.200 0.088 0.000 0.934 154 S CB -0.900 62.339 63.200 0.064 0.000 0.778 154 S HN 0.264 nan 8.310 nan 0.000 0.517 155 G N 1.042 109.908 108.800 0.108 0.000 2.195 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 155 G C 0.242 175.206 174.900 0.106 0.000 0.990 155 G CA 0.146 45.312 45.100 0.111 0.000 0.639 155 G HN 1.154 nan 8.290 nan 0.000 0.514 156 T N -0.650 113.947 114.554 0.072 0.000 2.934 156 T HA 0.804 5.154 4.350 0.000 0.000 0.283 156 T C -0.316 174.448 174.700 0.107 0.000 1.005 156 T CA -0.116 61.984 62.100 0.001 0.000 1.041 156 T CB 2.072 70.916 68.868 -0.041 0.000 1.042 156 T HN 1.594 nan 8.240 nan 0.000 0.505 157 F N -0.929 118.981 119.950 -0.068 0.000 2.628 157 F HA 0.757 5.284 4.527 0.000 0.000 0.309 157 F C -2.129 173.684 175.800 0.022 0.000 1.108 157 F CA -1.806 56.209 58.000 0.025 0.000 0.971 157 F CB 0.949 39.950 39.000 0.002 0.000 1.279 157 F HN 0.608 nan 8.300 nan 0.000 0.441 158 Y N 1.378 121.891 120.300 0.355 0.000 2.562 158 Y HA 0.632 5.182 4.550 0.000 0.000 0.343 158 Y C -0.240 175.861 175.900 0.334 0.000 1.025 158 Y CA -1.040 57.163 58.100 0.172 0.000 1.082 158 Y CB 2.115 40.539 38.460 -0.060 0.000 1.264 158 Y HN 0.799 nan 8.280 nan 0.000 0.478 159 R N 1.744 122.379 120.500 0.225 0.000 2.407 159 R HA 0.482 4.822 4.340 0.000 0.000 0.303 159 R C -2.024 174.141 176.300 -0.226 0.000 0.981 159 R CA -0.368 55.676 56.100 -0.092 0.000 0.905 159 R CB 0.639 30.816 30.300 -0.205 0.000 1.099 159 R HN 0.728 nan 8.270 nan 0.000 0.459 160 Y N 1.648 121.854 120.300 -0.155 0.000 2.512 160 Y HA 0.243 4.793 4.550 0.000 0.000 0.348 160 Y C 0.716 176.431 175.900 -0.309 0.000 0.990 160 Y CA -0.669 57.316 58.100 -0.193 0.000 1.033 160 Y CB 2.436 40.808 38.460 -0.146 0.000 1.259 160 Y HN 0.679 nan 8.280 nan 0.000 0.461 161 N N 1.145 119.656 118.700 -0.315 0.000 2.354 161 N HA 0.265 5.005 4.740 0.000 0.000 0.179 161 N C -0.514 174.623 175.510 -0.621 0.000 1.021 161 N CA 0.662 53.302 53.050 -0.684 0.000 0.887 161 N CB 0.348 37.870 38.487 -1.609 0.000 0.974 161 N HN 0.568 nan 8.380 nan 0.000 0.437 162 A N 0.361 122.934 122.820 -0.412 0.000 2.577 162 A HA 0.659 4.979 4.320 0.000 0.000 0.297 162 A C -1.516 175.935 177.584 -0.223 0.000 1.060 162 A CA -0.564 51.323 52.037 -0.251 0.000 0.697 162 A CB 1.676 20.543 19.000 -0.223 0.000 1.281 162 A HN 0.003 nan 8.150 nan 0.000 0.402 163 K N 0.539 120.778 120.400 -0.269 0.000 2.557 163 K HA 0.780 5.100 4.320 0.000 0.000 0.261 163 K C -1.355 175.033 176.600 -0.353 0.000 0.932 163 K CA 0.493 56.490 56.287 -0.484 0.000 0.829 163 K CB 1.990 33.962 32.500 -0.879 0.000 1.358 163 K HN 1.817 nan 8.250 nan 0.000 0.430 164 A N 4.391 127.002 122.820 -0.349 0.000 2.371 164 A HA 0.854 5.174 4.320 0.000 0.000 0.311 164 A C -0.854 176.566 177.584 -0.273 0.000 1.068 164 A CA -0.784 51.108 52.037 -0.241 0.000 0.744 164 A CB 0.353 19.260 19.000 -0.154 0.000 1.239 164 A HN 0.795 nan 8.150 nan 0.000 0.435 165 I N -0.787 119.656 120.570 -0.211 0.000 2.828 165 I HA 0.966 5.136 4.170 0.000 0.000 0.302 165 I C 0.223 176.290 176.117 -0.082 0.000 1.101 165 I CA -0.285 60.913 61.300 -0.169 0.000 1.031 165 I CB 2.242 40.132 38.000 -0.184 0.000 1.231 165 I HN 1.668 nan 8.210 nan 0.000 0.427 166 G N 3.161 111.934 108.800 -0.046 0.000 2.396 166 G HA2 -0.126 3.834 3.960 0.000 0.000 0.254 166 G HA3 -0.126 3.834 3.960 0.000 0.000 0.254 166 G C 0.308 175.196 174.900 -0.020 0.000 1.248 166 G CA 0.128 45.214 45.100 -0.024 0.000 1.033 166 G HN 1.381 nan 8.290 nan 0.000 0.502 167 S N -0.632 115.059 115.700 -0.015 0.000 2.377 167 S HA 0.039 4.509 4.470 0.000 0.000 0.224 167 S C 2.316 176.907 174.600 -0.016 0.000 1.042 167 S CA 2.503 60.696 58.200 -0.011 0.000 1.086 167 S CB -0.900 62.295 63.200 -0.009 0.000 0.995 167 S HN 2.300 nan 8.310 nan 0.000 0.428 168 G N 1.019 109.806 108.800 -0.021 0.000 3.327 168 G HA2 0.318 4.278 3.960 0.000 0.000 0.240 168 G HA3 0.318 4.278 3.960 0.000 0.000 0.240 168 G C 1.242 176.122 174.900 -0.033 0.000 1.222 168 G CA 0.432 45.518 45.100 -0.023 0.000 0.871 168 G HN 0.700 nan 8.290 nan 0.000 0.525 169 S N 1.740 117.414 115.700 -0.042 0.000 2.353 169 S HA -0.221 4.249 4.470 0.000 0.000 0.222 169 S C 2.149 176.715 174.600 -0.057 0.000 1.035 169 S CA 1.620 59.782 58.200 -0.064 0.000 1.025 169 S CB -0.324 62.827 63.200 -0.081 0.000 0.902 169 S HN 0.508 nan 8.310 nan 0.000 0.440 170 E N 2.532 122.709 120.200 -0.039 0.000 2.130 170 E HA -0.138 4.212 4.350 0.000 0.000 0.196 170 E C 2.120 178.705 176.600 -0.026 0.000 0.998 170 E CA 1.729 58.111 56.400 -0.029 0.000 0.806 170 E CB -1.509 28.182 29.700 -0.016 0.000 0.738 170 E HN 0.613 nan 8.360 nan 0.000 0.459 171 G N 1.275 110.061 108.800 -0.023 0.000 2.394 171 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 171 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 171 G C 1.873 176.761 174.900 -0.021 0.000 1.176 171 G CA 1.523 46.613 45.100 -0.017 0.000 0.786 171 G HN 0.512 nan 8.290 nan 0.000 0.533 172 A N 0.162 122.964 122.820 -0.030 0.000 1.940 172 A HA -0.117 4.203 4.320 0.000 0.000 0.219 172 A C 2.303 179.862 177.584 -0.041 0.000 1.176 172 A CA 2.323 54.340 52.037 -0.034 0.000 0.631 172 A CB -0.401 18.572 19.000 -0.046 0.000 0.814 172 A HN 0.406 nan 8.150 nan 0.000 0.446 173 Q N -0.296 119.470 119.800 -0.057 0.000 2.119 173 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 173 Q C 2.055 178.039 176.000 -0.028 0.000 0.972 173 Q CA 1.844 57.608 55.803 -0.066 0.000 0.847 173 Q CB -0.604 28.081 28.738 -0.090 0.000 0.903 173 Q HN 0.562 nan 8.270 nan 0.000 0.433 174 A N 0.023 122.832 122.820 -0.017 0.000 1.902 174 A HA -0.214 4.106 4.320 0.000 0.000 0.217 174 A C 2.027 179.617 177.584 0.010 0.000 1.181 174 A CA 1.774 53.810 52.037 -0.001 0.000 0.623 174 A CB -0.705 18.294 19.000 -0.002 0.000 0.818 174 A HN 0.478 nan 8.150 nan 0.000 0.443 175 E N 0.244 120.448 120.200 0.006 0.000 2.023 175 E HA -0.158 4.192 4.350 0.000 0.000 0.196 175 E C 1.847 178.469 176.600 0.036 0.000 1.003 175 E CA 1.485 57.895 56.400 0.016 0.000 0.809 175 E CB -0.441 29.264 29.700 0.009 0.000 0.755 175 E HN 0.561 nan 8.360 nan 0.000 0.449 176 L N 0.265 121.507 121.223 0.033 0.000 2.081 176 L HA -0.200 4.140 4.340 0.000 0.000 0.212 176 L C 2.450 179.384 176.870 0.108 0.000 1.080 176 L CA 0.519 55.401 54.840 0.070 0.000 0.754 176 L CB -0.532 41.539 42.059 0.020 0.000 0.893 176 L HN 0.321 nan 8.230 nan 0.000 0.433 177 L N 0.072 121.335 121.223 0.067 0.000 2.187 177 L HA -0.212 4.128 4.340 0.000 0.000 0.213 177 L C 2.167 179.099 176.870 0.103 0.000 1.100 177 L CA 1.806 56.694 54.840 0.079 0.000 0.765 177 L CB -1.043 41.043 42.059 0.045 0.000 0.904 177 L HN 0.455 nan 8.230 nan 0.000 0.437 178 N N -0.905 117.845 118.700 0.084 0.000 2.420 178 N HA -0.072 4.668 4.740 0.000 0.000 0.185 178 N C 1.546 177.102 175.510 0.077 0.000 1.033 178 N CA 0.540 53.632 53.050 0.070 0.000 0.879 178 N CB 0.018 38.530 38.487 0.042 0.000 1.071 178 N HN 0.266 nan 8.380 nan 0.000 0.437 179 E N 0.430 120.677 120.200 0.079 0.000 2.110 179 E HA -0.149 4.201 4.350 0.000 0.000 0.193 179 E C 0.757 177.400 176.600 0.071 0.000 0.988 179 E CA 0.456 56.894 56.400 0.062 0.000 0.804 179 E CB -0.164 29.573 29.700 0.060 0.000 0.745 179 E HN 0.349 nan 8.360 nan 0.000 0.458 185 T N -1.594 112.916 114.554 -0.073 0.000 2.952 185 T HA 0.433 4.783 4.350 0.000 0.000 0.286 185 T C 0.659 175.336 174.700 -0.038 0.000 1.024 185 T CA -0.683 61.388 62.100 -0.049 0.000 1.029 185 T CB 1.718 70.561 68.868 -0.041 0.000 1.094 185 T HN 0.470 nan 8.240 nan 0.000 0.515 186 L N 0.965 122.165 121.223 -0.038 0.000 2.012 186 L HA 0.007 4.347 4.340 0.000 0.000 0.210 186 L C 2.640 179.509 176.870 -0.001 0.000 1.073 186 L CA 1.846 56.669 54.840 -0.027 0.000 0.748 186 L CB -0.760 41.278 42.059 -0.035 0.000 0.891 186 L HN 0.707 nan 8.230 nan 0.000 0.431 187 K N -0.359 120.035 120.400 -0.009 0.000 2.063 187 K HA -0.203 4.117 4.320 0.000 0.000 0.208 187 K C 1.960 178.560 176.600 -0.001 0.000 1.048 187 K CA 1.904 58.190 56.287 -0.003 0.000 0.928 187 K CB -0.183 32.306 32.500 -0.017 0.000 0.713 187 K HN 0.554 nan 8.250 nan 0.000 0.442 188 E N 0.296 120.487 120.200 -0.014 0.000 2.077 188 E HA -0.173 4.177 4.350 0.000 0.000 0.193 188 E C 2.016 178.615 176.600 -0.002 0.000 0.989 188 E CA 1.068 57.457 56.400 -0.018 0.000 0.800 188 E CB -0.111 29.563 29.700 -0.043 0.000 0.746 188 E HN 0.292 nan 8.360 nan 0.000 0.452 189 A N 1.546 124.371 122.820 0.007 0.000 1.930 189 A HA -0.228 4.092 4.320 0.000 0.000 0.217 189 A C 1.926 179.531 177.584 0.034 0.000 1.175 189 A CA 1.356 53.413 52.037 0.034 0.000 0.627 189 A CB -0.357 18.671 19.000 0.045 0.000 0.815 189 A HN 0.175 nan 8.150 nan 0.000 0.443 190 E N -0.236 119.987 120.200 0.039 0.000 2.031 190 E HA -0.179 4.171 4.350 0.000 0.000 0.193 190 E C 1.830 178.454 176.600 0.040 0.000 0.994 190 E CA 1.184 57.619 56.400 0.058 0.000 0.800 190 E CB -0.278 29.484 29.700 0.102 0.000 0.752 190 E HN 0.389 nan 8.360 nan 0.000 0.447 191 L N 0.665 121.905 121.223 0.029 0.000 2.083 191 L HA -0.157 4.183 4.340 0.000 0.000 0.209 191 L C 2.448 179.327 176.870 0.015 0.000 1.083 191 L CA 1.158 56.009 54.840 0.018 0.000 0.752 191 L CB -1.166 40.898 42.059 0.008 0.000 0.899 191 L HN 0.221 nan 8.230 nan 0.000 0.433 192 L N -0.671 120.562 121.223 0.017 0.000 2.046 192 L HA -0.146 4.194 4.340 0.000 0.000 0.208 192 L C 2.514 179.395 176.870 0.018 0.000 1.077 192 L CA 1.483 56.335 54.840 0.021 0.000 0.747 192 L CB -0.615 41.464 42.059 0.034 0.000 0.896 192 L HN -0.019 nan 8.230 nan 0.000 0.432 193 V N -0.749 119.175 119.914 0.017 0.000 2.261 193 V HA -0.285 3.835 4.120 0.000 0.000 0.246 193 V C 2.532 178.626 176.094 -0.001 0.000 1.047 193 V CA 1.619 63.921 62.300 0.004 0.000 1.015 193 V CB -0.662 31.157 31.823 -0.007 0.000 0.642 193 V HN 0.372 nan 8.190 nan 0.000 0.446 194 L N 0.122 121.348 121.223 0.006 0.000 2.079 194 L HA -0.175 4.165 4.340 0.000 0.000 0.210 194 L C 2.411 179.283 176.870 0.004 0.000 1.081 194 L CA 1.991 56.835 54.840 0.006 0.000 0.752 194 L CB -1.038 41.031 42.059 0.016 0.000 0.896 194 L HN 0.362 nan 8.230 nan 0.000 0.433 195 K N -0.580 119.823 120.400 0.005 0.000 2.001 195 K HA -0.167 4.153 4.320 0.000 0.000 0.208 195 K C 1.984 178.585 176.600 0.001 0.000 1.048 195 K CA 1.394 57.683 56.287 0.003 0.000 0.932 195 K CB -0.004 32.499 32.500 0.005 0.000 0.715 195 K HN 0.159 nan 8.250 nan 0.000 0.437 196 I N 1.967 122.537 120.570 0.000 0.000 2.226 196 I HA -0.256 3.914 4.170 0.000 0.000 0.245 196 I C 2.392 178.503 176.117 -0.010 0.000 1.100 196 I CA 1.177 62.474 61.300 -0.005 0.000 1.374 196 I CB -1.267 36.728 38.000 -0.007 0.000 1.057 196 I HN 0.259 nan 8.210 nan 0.000 0.413 197 L N 0.517 121.733 121.223 -0.011 0.000 2.017 197 L HA -0.243 4.097 4.340 0.000 0.000 0.208 197 L C 2.686 179.551 176.870 -0.009 0.000 1.073 197 L CA 1.534 56.367 54.840 -0.013 0.000 0.745 197 L CB -0.534 41.517 42.059 -0.013 0.000 0.894 197 L HN 0.261 nan 8.230 nan 0.000 0.432 198 K N -0.050 120.347 120.400 -0.005 0.000 2.044 198 K HA -0.257 4.063 4.320 0.000 0.000 0.210 198 K C 2.090 178.688 176.600 -0.004 0.000 1.049 198 K CA 1.710 57.995 56.287 -0.003 0.000 0.927 198 K CB -0.022 32.477 32.500 -0.001 0.000 0.713 198 K HN 0.372 nan 8.250 nan 0.000 0.443 199 Q N 0.058 119.855 119.800 -0.005 0.000 2.020 199 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 199 Q C 2.207 178.203 176.000 -0.006 0.000 0.982 199 Q CA 2.078 57.878 55.803 -0.005 0.000 0.838 199 Q CB -0.211 28.524 28.738 -0.004 0.000 0.899 199 Q HN 0.421 nan 8.270 nan 0.000 0.423 200 V N -2.143 117.766 119.914 -0.009 0.000 2.871 200 V HA 0.030 4.150 4.120 0.000 0.000 0.256 200 V C 1.102 177.191 176.094 -0.009 0.000 1.082 200 V CA 0.468 62.762 62.300 -0.011 0.000 1.105 200 V CB -0.457 31.357 31.823 -0.016 0.000 0.713 200 V HN 0.169 nan 8.190 nan 0.000 0.473 201 M N 1.811 121.406 119.600 -0.009 0.000 2.219 201 M HA 0.239 4.719 4.480 0.000 0.000 0.353 201 M C 0.614 176.911 176.300 -0.005 0.000 1.304 201 M CA 0.239 55.534 55.300 -0.007 0.000 1.115 201 M CB 0.478 33.074 32.600 -0.007 0.000 1.664 201 M HN 0.331 nan 8.290 nan 0.000 0.459 206 K N 2.084 122.483 120.400 -0.001 0.000 2.336 206 K HA 0.209 4.529 4.320 0.000 0.000 0.290 206 K C 0.217 176.817 176.600 0.000 0.000 1.067 206 K CA -0.266 56.021 56.287 -0.001 0.000 0.962 206 K CB 0.128 32.628 32.500 -0.000 0.000 1.008 206 K HN 0.558 nan 8.250 nan 0.000 0.467 207 L N 5.902 127.125 121.223 -0.000 0.000 2.660 207 L HA -0.084 4.256 4.340 0.000 0.000 0.272 207 L C -0.365 176.506 176.870 0.003 0.000 1.194 207 L CA 0.563 55.403 54.840 0.001 0.000 0.945 207 L CB 0.052 42.112 42.059 0.000 0.000 1.212 207 L HN 0.799 nan 8.230 nan 0.000 0.490 208 D N 3.984 124.386 120.400 0.004 0.000 2.636 208 D HA 0.135 4.775 4.640 0.000 0.000 0.275 208 D C -0.845 175.460 176.300 0.008 0.000 1.130 208 D CA -0.760 53.244 54.000 0.006 0.000 1.031 208 D CB 0.695 41.498 40.800 0.004 0.000 1.451 208 D HN 0.480 nan 8.370 nan 0.000 0.505 209 E N 0.760 120.967 120.200 0.011 0.000 1.858 209 E HA 0.368 4.718 4.350 0.000 0.000 0.278 209 E C 0.197 176.805 176.600 0.013 0.000 1.172 209 E CA -0.147 56.262 56.400 0.015 0.000 1.127 209 E CB -1.195 28.515 29.700 0.018 0.000 1.084 209 E HN 0.795 nan 8.360 nan 0.000 0.455 210 A N 2.535 125.355 122.820 0.001 0.000 2.767 210 A HA -0.249 4.071 4.320 0.000 0.000 0.612 210 A C -0.089 177.493 177.584 -0.004 0.000 1.827 210 A CA 1.297 53.332 52.037 -0.004 0.000 2.094 210 A CB -0.553 18.446 19.000 -0.003 0.000 2.079 210 A HN 0.858 nan 8.150 nan 0.000 0.585 211 Q N 0.286 120.077 119.800 -0.016 0.000 2.315 211 Q HA 0.762 5.102 4.340 0.000 0.000 0.273 211 Q C -1.432 174.522 176.000 -0.076 0.000 1.053 211 Q CA -0.814 54.973 55.803 -0.027 0.000 0.817 211 Q CB 1.367 30.093 28.738 -0.019 0.000 1.326 211 Q HN 0.869 nan 8.270 nan 0.000 0.423 212 L N 1.936 123.083 121.223 -0.127 0.000 2.322 212 L HA 0.792 5.132 4.340 0.000 0.000 0.269 212 L C -0.533 175.930 176.870 -0.679 0.000 1.012 212 L CA -0.649 53.993 54.840 -0.330 0.000 0.815 212 L CB 2.208 44.110 42.059 -0.261 0.000 1.295 212 L HN 0.954 nan 8.230 nan 0.000 0.438 213 S N -0.001 115.155 115.700 -0.905 0.000 2.611 213 S HA 0.741 5.211 4.470 0.000 0.000 0.268 213 S C -0.982 173.189 174.600 -0.716 0.000 1.156 213 S CA -0.843 56.788 58.200 -0.950 0.000 0.817 213 S CB 1.652 64.524 63.200 -0.547 0.000 1.122 213 S HN 0.997 nan 8.310 nan 0.000 0.466 214 C N 0.638 119.649 119.300 -0.482 0.000 3.321 214 C HA 0.883 5.343 4.460 0.000 0.000 0.329 214 C C -1.567 173.377 174.990 -0.077 0.000 1.394 214 C CA -0.733 58.185 59.018 -0.167 0.000 1.291 214 C CB 0.848 28.589 27.740 0.002 0.000 1.606 214 C HN 1.205 nan 8.230 nan 0.000 0.463 215 I N 3.080 123.691 120.570 0.067 0.000 2.478 215 I HA 0.698 4.868 4.170 0.000 0.000 0.287 215 I C -0.395 175.846 176.117 0.207 0.000 1.042 215 I CA 0.303 61.717 61.300 0.190 0.000 1.067 215 I CB 1.902 40.098 38.000 0.328 0.000 1.233 215 I HN 1.205 nan 8.210 nan 0.000 0.431 216 T N 3.085 117.767 114.554 0.212 0.000 2.893 216 T HA 0.378 4.728 4.350 0.000 0.000 0.291 216 T C 0.785 175.600 174.700 0.192 0.000 1.028 216 T CA -0.796 61.454 62.100 0.250 0.000 0.995 216 T CB 2.420 71.349 68.868 0.103 0.000 1.051 216 T HN 0.715 nan 8.240 nan 0.000 0.470 217 K N 0.512 120.957 120.400 0.075 0.000 2.152 217 K HA -0.191 4.129 4.320 0.000 0.000 0.206 217 K C 2.037 178.597 176.600 -0.067 0.000 1.048 217 K CA 1.459 57.582 56.287 -0.273 0.000 0.933 217 K CB -0.028 32.092 32.500 -0.633 0.000 0.721 217 K HN 0.756 nan 8.250 nan 0.000 0.447 218 Q N 0.080 119.881 119.800 0.002 0.000 2.062 218 Q HA -0.120 4.220 4.340 0.000 0.000 0.196 218 Q C 0.295 176.314 176.000 0.032 0.000 0.967 218 Q CA 1.933 57.745 55.803 0.015 0.000 0.832 218 Q CB 0.325 29.075 28.738 0.019 0.000 0.899 218 Q HN 0.353 nan 8.270 nan 0.000 0.442 219 D N -0.916 119.513 120.400 0.050 0.000 2.431 219 D HA 0.255 4.895 4.640 0.000 0.000 0.213 219 D C 0.286 176.639 176.300 0.088 0.000 1.130 219 D CA 0.602 54.635 54.000 0.055 0.000 0.834 219 D CB 1.026 41.849 40.800 0.038 0.000 0.985 219 D HN 0.460 nan 8.370 nan 0.000 0.504 220 G N 1.384 110.256 108.800 0.120 0.000 2.601 220 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 220 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 220 G C -0.350 174.677 174.900 0.211 0.000 1.294 220 G CA -0.470 44.742 45.100 0.188 0.000 0.912 220 G HN 0.281 nan 8.290 nan 0.000 0.574 221 F N 2.405 122.416 119.950 0.101 0.000 2.438 221 F HA 0.670 5.197 4.527 0.000 0.000 0.356 221 F C 0.358 176.200 175.800 0.071 0.000 1.099 221 F CA -0.262 57.784 58.000 0.077 0.000 1.185 221 F CB 0.731 39.763 39.000 0.054 0.000 1.115 221 F HN 0.380 nan 8.300 nan 0.000 0.526 222 K N 7.937 127.941 120.400 -0.660 0.000 2.464 222 K HA 0.440 4.760 4.320 0.000 0.000 0.253 222 K C -1.195 175.050 176.600 -0.592 0.000 0.933 222 K CA -0.571 55.458 56.287 -0.429 0.000 0.801 222 K CB 2.584 35.030 32.500 -0.091 0.000 1.271 222 K HN 0.647 nan 8.250 nan 0.000 0.430 223 I N 3.396 123.763 120.570 -0.338 0.000 2.330 223 I HA 0.252 4.422 4.170 0.000 0.000 0.289 223 I C 0.093 176.230 176.117 0.033 0.000 1.001 223 I CA -0.853 60.309 61.300 -0.229 0.000 1.193 223 I CB 0.480 38.422 38.000 -0.097 0.000 1.345 223 I HN 0.393 nan 8.210 nan 0.000 0.461 224 Y N 5.103 125.326 120.300 -0.127 0.000 2.717 224 Y HA -0.062 4.488 4.550 0.000 0.000 0.330 224 Y C 1.033 176.902 175.900 -0.051 0.000 1.217 224 Y CA -1.022 57.029 58.100 -0.080 0.000 1.506 224 Y CB 0.357 38.776 38.460 -0.068 0.000 1.268 224 Y HN 0.573 nan 8.280 nan 0.000 0.561 225 D N 2.201 122.668 120.400 0.112 0.000 2.329 225 D HA -0.012 4.628 4.640 0.000 0.000 0.246 225 D C 0.096 176.429 176.300 0.054 0.000 1.111 225 D CA -0.417 53.618 54.000 0.058 0.000 0.941 225 D CB 0.727 41.543 40.800 0.027 0.000 1.169 225 D HN 0.638 nan 8.370 nan 0.000 0.441 226 N N 0.311 119.033 118.700 0.037 0.000 2.091 226 N HA -0.241 4.499 4.740 0.000 0.000 0.193 226 N C 1.114 176.637 175.510 0.021 0.000 1.021 226 N CA 1.483 54.550 53.050 0.030 0.000 0.862 226 N CB -0.035 38.464 38.487 0.020 0.000 1.018 226 N HN 0.481 nan 8.380 nan 0.000 0.429 227 E N 1.107 121.312 120.200 0.010 0.000 2.058 227 E HA -0.177 4.173 4.350 0.000 0.000 0.194 227 E C 1.830 178.423 176.600 -0.011 0.000 0.997 227 E CA 1.038 57.436 56.400 -0.003 0.000 0.801 227 E CB -0.097 29.598 29.700 -0.009 0.000 0.746 227 E HN 0.305 nan 8.360 nan 0.000 0.450 228 K N -0.062 120.326 120.400 -0.020 0.000 2.057 228 K HA -0.135 4.185 4.320 0.000 0.000 0.207 228 K C 1.947 178.534 176.600 -0.022 0.000 1.049 228 K CA 1.760 58.012 56.287 -0.058 0.000 0.931 228 K CB -0.158 32.264 32.500 -0.130 0.000 0.714 228 K HN 0.081 nan 8.250 nan 0.000 0.440 229 T N 0.594 115.175 114.554 0.045 0.000 2.821 229 T HA -0.046 4.304 4.350 0.000 0.000 0.267 229 T C 1.804 176.527 174.700 0.038 0.000 1.046 229 T CA 1.078 63.226 62.100 0.080 0.000 1.139 229 T CB -0.227 68.703 68.868 0.103 0.000 0.871 229 T HN 0.420 nan 8.240 nan 0.000 0.454 230 A N 1.834 124.667 122.820 0.021 0.000 1.908 230 A HA -0.180 4.140 4.320 0.000 0.000 0.218 230 A C 2.151 179.737 177.584 0.004 0.000 1.181 230 A CA 1.707 53.751 52.037 0.011 0.000 0.627 230 A CB -0.520 18.483 19.000 0.006 0.000 0.818 230 A HN 0.602 nan 8.150 nan 0.000 0.445 231 E N -0.332 119.865 120.200 -0.004 0.000 2.150 231 E HA -0.079 4.271 4.350 0.000 0.000 0.193 231 E C 1.849 178.443 176.600 -0.009 0.000 0.985 231 E CA 0.855 57.247 56.400 -0.012 0.000 0.814 231 E CB -0.240 29.445 29.700 -0.026 0.000 0.752 231 E HN 0.621 nan 8.360 nan 0.000 0.466 232 L N 0.924 122.146 121.223 -0.001 0.000 2.156 232 L HA -0.013 4.327 4.340 0.000 0.000 0.208 232 L C 1.525 178.403 176.870 0.013 0.000 1.095 232 L CA 0.256 55.101 54.840 0.008 0.000 0.770 232 L CB -0.070 42.010 42.059 0.035 0.000 0.914 232 L HN 0.082 nan 8.230 nan 0.000 0.439 236 E N 1.545 121.742 120.200 -0.005 0.000 2.209 236 E HA -0.140 4.210 4.350 0.000 0.000 0.196 236 E C 1.799 178.396 176.600 -0.004 0.000 0.993 236 E CA 1.076 57.472 56.400 -0.006 0.000 0.819 236 E CB 0.144 29.839 29.700 -0.009 0.000 0.745 236 E HN 0.399 nan 8.360 nan 0.000 0.477 237 L N 0.784 122.007 121.223 -0.001 0.000 2.049 237 L HA -0.137 4.203 4.340 0.000 0.000 0.203 237 L C 2.619 179.488 176.870 -0.001 0.000 1.074 237 L CA 1.464 56.304 54.840 0.000 0.000 0.749 237 L CB -0.418 41.643 42.059 0.004 0.000 0.907 237 L HN 0.108 nan 8.230 nan 0.000 0.439 238 K N 0.122 120.521 120.400 -0.001 0.000 2.127 238 K HA -0.269 4.051 4.320 0.000 0.000 0.208 238 K C 1.733 178.331 176.600 -0.003 0.000 1.047 238 K CA 2.037 58.323 56.287 -0.002 0.000 0.927 238 K CB 0.005 32.504 32.500 -0.001 0.000 0.716 238 K HN 0.454 nan 8.250 nan 0.000 0.450 239 E N 0.154 120.352 120.200 -0.004 0.000 2.028 239 E HA -0.131 4.219 4.350 0.000 0.000 0.190 239 E C 2.002 178.598 176.600 -0.005 0.000 0.984 239 E CA 1.185 57.582 56.400 -0.005 0.000 0.800 239 E CB 0.107 29.804 29.700 -0.006 0.000 0.758 239 E HN 0.261 nan 8.360 nan 0.000 0.448 240 K N 0.768 121.164 120.400 -0.006 0.000 2.147 240 K HA -0.142 4.178 4.320 0.000 0.000 0.205 240 K C 2.009 178.605 176.600 -0.006 0.000 1.049 240 K CA 0.980 57.263 56.287 -0.007 0.000 0.936 240 K CB 0.010 32.505 32.500 -0.007 0.000 0.722 240 K HN 0.183 nan 8.250 nan 0.000 0.446 241 E N 0.661 120.859 120.200 -0.004 0.000 2.028 241 E HA -0.125 4.225 4.350 0.000 0.000 0.190 241 E C 1.990 178.588 176.600 -0.004 0.000 0.984 241 E CA 0.961 57.359 56.400 -0.003 0.000 0.800 241 E CB -0.085 29.613 29.700 -0.002 0.000 0.758 241 E HN 0.273 nan 8.360 nan 0.000 0.448 242 A N 1.278 124.096 122.820 -0.004 0.000 2.216 242 A HA 0.028 4.348 4.320 0.000 0.000 0.214 242 A C 2.187 179.769 177.584 -0.004 0.000 1.160 242 A CA 1.132 53.167 52.037 -0.003 0.000 0.725 242 A CB -0.363 18.635 19.000 -0.003 0.000 0.784 242 A HN 0.250 nan 8.150 nan 0.000 0.472 243 A N -1.640 121.177 122.820 -0.005 0.000 2.168 243 A HA 0.256 4.576 4.320 0.000 0.000 0.215 243 A C 0.841 178.422 177.584 -0.005 0.000 1.152 243 A CA 1.002 53.036 52.037 -0.005 0.000 0.716 243 A CB 0.013 19.009 19.000 -0.006 0.000 0.794 243 A HN 0.407 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440