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 3e8p_1_D DATA FIRST_RESID 12 DATA SEQUENCE SNPIQAEVLK RVAEVFDQHV PFHNLLGLDI KRYDIDGVEV AINXKPELIG DATA SEQUENCE NIHQQILHGG VTATVLDVVG GLTAFAGLVA SRDDWTIEEL QQRLQTLGTI DATA SEQUENCE DXRVDYLRPG RGQIFTGTGS VIRAGNRVSV CRXELHNEQG THIAFGTGTY DATA SEQUENCE XVG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.599 174.600 -0.001 0.000 1.055 12 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 12 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 13 N N 2.633 121.336 118.700 0.006 0.000 2.412 13 N HA 0.168 4.908 4.740 0.000 0.000 0.254 13 N C -1.173 174.350 175.510 0.022 0.000 1.232 13 N CA -0.771 52.289 53.050 0.018 0.000 0.880 13 N CB 0.851 39.359 38.487 0.034 0.000 1.076 13 N HN 0.438 nan 8.380 nan 0.000 0.458 14 P HA -0.146 nan 4.420 nan 0.000 0.216 14 P C 1.484 178.805 177.300 0.035 0.000 1.150 14 P CA 1.400 64.516 63.100 0.025 0.000 0.837 14 P CB 0.289 32.003 31.700 0.024 0.000 0.786 15 I N -0.412 120.187 120.570 0.048 0.000 2.406 15 I HA -0.152 4.019 4.170 0.000 0.000 0.249 15 I C 2.774 178.927 176.117 0.060 0.000 1.122 15 I CA 1.031 62.368 61.300 0.063 0.000 1.431 15 I CB -0.776 37.276 38.000 0.087 0.000 1.087 15 I HN -0.070 nan 8.210 nan 0.000 0.424 16 Q N 0.794 120.628 119.800 0.058 0.000 2.226 16 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 16 Q C 2.411 178.413 176.000 0.004 0.000 0.975 16 Q CA 1.523 57.346 55.803 0.034 0.000 0.866 16 Q CB -0.128 28.631 28.738 0.034 0.000 0.915 16 Q HN 0.589 nan 8.270 nan 0.000 0.440 17 A N 1.036 123.864 122.820 0.013 0.000 1.898 17 A HA -0.159 4.161 4.320 0.000 0.000 0.214 17 A C 1.881 179.483 177.584 0.029 0.000 1.183 17 A CA 0.901 52.943 52.037 0.008 0.000 0.622 17 A CB -0.136 18.870 19.000 0.010 0.000 0.824 17 A HN 0.167 nan 8.150 nan 0.000 0.444 18 E N 0.427 120.651 120.200 0.041 0.000 2.033 18 E HA -0.206 4.144 4.350 0.000 0.000 0.199 18 E C 2.347 178.995 176.600 0.079 0.000 1.011 18 E CA 1.978 58.412 56.400 0.056 0.000 0.815 18 E CB -1.409 28.325 29.700 0.056 0.000 0.755 18 E HN 0.650 nan 8.360 nan 0.000 0.451 19 V N -0.334 119.632 119.914 0.087 0.000 2.332 19 V HA -0.213 3.907 4.120 0.000 0.000 0.248 19 V C 2.546 178.757 176.094 0.194 0.000 1.055 19 V CA 1.563 63.948 62.300 0.141 0.000 1.038 19 V CB -0.995 30.909 31.823 0.136 0.000 0.651 19 V HN 0.110 nan 8.190 nan 0.000 0.450 20 L N -0.243 121.046 121.223 0.110 0.000 2.191 20 L HA -0.098 4.242 4.340 0.000 0.000 0.212 20 L C 2.756 179.757 176.870 0.218 0.000 1.103 20 L CA 2.112 57.005 54.840 0.088 0.000 0.769 20 L CB -0.403 41.578 42.059 -0.130 0.000 0.908 20 L HN 0.395 nan 8.230 nan 0.000 0.438 21 K N -0.692 119.790 120.400 0.136 0.000 2.361 21 K HA -0.059 4.261 4.320 0.000 0.000 0.194 21 K C 2.065 178.728 176.600 0.105 0.000 1.032 21 K CA 0.034 56.389 56.287 0.114 0.000 1.048 21 K CB 0.481 33.022 32.500 0.067 0.000 0.842 21 K HN -0.015 nan 8.250 nan 0.000 0.526 22 R N 0.083 120.657 120.500 0.123 0.000 2.051 22 R HA 0.063 4.403 4.340 0.000 0.000 0.218 22 R C 1.789 178.151 176.300 0.103 0.000 1.188 22 R CA 1.318 57.480 56.100 0.103 0.000 0.992 22 R CB -0.688 29.678 30.300 0.109 0.000 0.883 22 R HN -0.050 nan 8.270 nan 0.000 0.444 23 V N 1.821 121.826 119.914 0.152 0.000 2.317 23 V HA -0.281 3.839 4.120 0.000 0.000 0.251 23 V C 2.381 178.451 176.094 -0.041 0.000 1.065 23 V CA 2.138 64.503 62.300 0.108 0.000 1.049 23 V CB -1.124 30.816 31.823 0.196 0.000 0.651 23 V HN 0.560 nan 8.190 nan 0.000 0.450 24 A N -0.624 122.160 122.820 -0.059 0.000 1.940 24 A HA -0.208 4.112 4.320 0.000 0.000 0.219 24 A C 2.222 179.767 177.584 -0.065 0.000 1.176 24 A CA 1.732 53.661 52.037 -0.180 0.000 0.631 24 A CB -0.360 18.680 19.000 0.066 0.000 0.814 24 A HN 0.548 nan 8.150 nan 0.000 0.446 25 E N -0.241 119.939 120.200 -0.033 0.000 2.216 25 E HA -0.040 4.311 4.350 0.000 0.000 0.192 25 E C 2.198 178.642 176.600 -0.259 0.000 0.988 25 E CA 0.961 57.295 56.400 -0.110 0.000 0.834 25 E CB -0.368 29.274 29.700 -0.096 0.000 0.772 25 E HN 0.432 nan 8.360 nan 0.000 0.479 26 V N 1.045 120.882 119.914 -0.128 0.000 2.223 26 V HA -0.248 3.872 4.120 0.000 0.000 0.244 26 V C 2.154 178.238 176.094 -0.016 0.000 1.045 26 V CA 1.746 63.992 62.300 -0.091 0.000 1.000 26 V CB -0.741 31.176 31.823 0.156 0.000 0.635 26 V HN 0.083 nan 8.190 nan 0.000 0.445 27 F N 0.852 120.730 119.950 -0.120 0.000 2.091 27 F HA -0.221 4.306 4.527 0.000 0.000 0.299 27 F C 2.298 178.162 175.800 0.107 0.000 1.103 27 F CA 2.058 60.054 58.000 -0.007 0.000 1.228 27 F CB -0.878 38.108 39.000 -0.023 0.000 0.984 27 F HN 0.251 nan 8.300 nan 0.000 0.477 28 D N -0.717 119.792 120.400 0.181 0.000 2.127 28 D HA -0.201 4.439 4.640 0.000 0.000 0.190 28 D C 1.893 178.229 176.300 0.061 0.000 1.000 28 D CA 1.917 55.971 54.000 0.089 0.000 0.839 28 D CB 0.065 40.862 40.800 -0.005 0.000 0.955 28 D HN 0.189 nan 8.370 nan 0.000 0.446 29 Q N -2.024 117.746 119.800 -0.051 0.000 2.179 29 Q HA 0.063 4.403 4.340 0.000 0.000 0.244 29 Q C 1.184 177.212 176.000 0.046 0.000 0.808 29 Q CA 0.056 55.849 55.803 -0.018 0.000 0.955 29 Q CB 0.340 29.061 28.738 -0.028 0.000 1.141 29 Q HN 0.483 nan 8.270 nan 0.000 0.485 30 H N 0.134 119.183 119.070 -0.035 0.000 2.556 30 H HA 0.141 4.697 4.556 0.000 0.000 0.268 30 H C 0.172 175.411 175.328 -0.148 0.000 0.996 30 H CA 0.059 56.059 56.048 -0.079 0.000 1.157 30 H CB 0.411 30.124 29.762 -0.081 0.000 1.355 30 H HN -0.138 nan 8.280 nan 0.000 0.597 31 V N 2.559 122.411 119.914 -0.103 0.000 2.328 31 V HA 0.109 4.229 4.120 0.000 0.000 0.278 31 V C -1.455 174.563 176.094 -0.127 0.000 1.021 31 V CA -1.322 60.812 62.300 -0.278 0.000 0.838 31 V CB 2.097 33.408 31.823 -0.852 0.000 0.999 31 V HN 0.037 nan 8.190 nan 0.000 0.447 32 P HA -0.209 nan 4.420 nan 0.000 0.215 32 P C 1.629 178.988 177.300 0.098 0.000 1.163 32 P CA 1.433 64.548 63.100 0.024 0.000 0.894 32 P CB 0.079 31.792 31.700 0.023 0.000 0.791 33 F N -0.706 119.219 119.950 -0.042 0.000 2.171 33 F HA -0.203 4.324 4.527 0.000 0.000 0.300 33 F C 2.307 178.183 175.800 0.126 0.000 1.090 33 F CA 1.610 59.627 58.000 0.029 0.000 1.293 33 F CB -0.983 38.038 39.000 0.034 0.000 1.013 33 F HN 0.108 nan 8.300 nan 0.000 0.486 34 H N -0.958 118.119 119.070 0.012 0.000 2.421 34 H HA -0.143 4.413 4.556 0.000 0.000 0.298 34 H C 1.648 176.914 175.328 -0.104 0.000 1.087 34 H CA 0.954 56.963 56.048 -0.064 0.000 1.330 34 H CB -0.030 29.728 29.762 -0.006 0.000 1.388 34 H HN 0.285 nan 8.280 nan 0.000 0.526 35 N N 0.794 119.528 118.700 0.056 0.000 2.300 35 N HA -0.094 4.646 4.740 0.000 0.000 0.179 35 N C 2.005 177.483 175.510 -0.052 0.000 1.016 35 N CA 0.329 53.381 53.050 0.004 0.000 0.876 35 N CB -0.148 38.349 38.487 0.017 0.000 0.979 35 N HN 0.235 nan 8.380 nan 0.000 0.432 36 L N 0.623 121.789 121.223 -0.096 0.000 2.131 36 L HA -0.019 4.321 4.340 0.000 0.000 0.210 36 L C 1.558 178.306 176.870 -0.203 0.000 1.092 36 L CA 1.335 56.094 54.840 -0.135 0.000 0.759 36 L CB -0.276 41.697 42.059 -0.143 0.000 0.903 36 L HN -0.026 nan 8.230 nan 0.000 0.435 37 L N -0.131 120.911 121.223 -0.301 0.000 2.375 37 L HA 0.364 4.705 4.340 0.000 0.000 0.215 37 L C 1.630 178.418 176.870 -0.136 0.000 1.108 37 L CA 0.927 55.606 54.840 -0.267 0.000 0.830 37 L CB -0.799 41.026 42.059 -0.391 0.000 0.959 37 L HN 0.405 nan 8.230 nan 0.000 0.457 38 G N 0.226 108.966 108.800 -0.100 0.000 2.142 38 G HA2 -0.263 3.697 3.960 0.000 0.000 0.225 38 G HA3 -0.263 3.697 3.960 0.000 0.000 0.225 38 G C 0.122 174.993 174.900 -0.048 0.000 1.015 38 G CA 0.186 45.255 45.100 -0.052 0.000 0.716 38 G HN 0.259 nan 8.290 nan 0.000 0.508 39 L N 0.509 121.690 121.223 -0.069 0.000 2.360 39 L HA 0.635 4.975 4.340 0.000 0.000 0.276 39 L C -0.868 175.970 176.870 -0.053 0.000 1.121 39 L CA -0.423 54.364 54.840 -0.089 0.000 0.845 39 L CB 0.688 42.630 42.059 -0.195 0.000 1.143 39 L HN 0.046 nan 8.230 nan 0.000 0.452 40 D N 5.225 125.599 120.400 -0.043 0.000 2.629 40 D HA 0.331 4.972 4.640 0.000 0.000 0.250 40 D C -0.549 175.734 176.300 -0.027 0.000 1.126 40 D CA -0.079 53.908 54.000 -0.022 0.000 0.852 40 D CB 2.093 42.886 40.800 -0.011 0.000 1.335 40 D HN 0.297 nan 8.370 nan 0.000 0.518 41 I N 3.192 123.750 120.570 -0.021 0.000 2.243 41 I HA 0.056 4.226 4.170 0.000 0.000 0.297 41 I C 1.932 178.042 176.117 -0.012 0.000 1.161 41 I CA -0.000 61.278 61.300 -0.035 0.000 1.298 41 I CB 0.443 38.400 38.000 -0.070 0.000 1.475 41 I HN 0.316 nan 8.210 nan 0.000 0.561 42 K N 5.412 125.811 120.400 -0.002 0.000 2.015 42 K HA -0.109 4.211 4.320 0.000 0.000 0.216 42 K C 0.767 177.384 176.600 0.027 0.000 1.052 42 K CA 1.612 57.906 56.287 0.012 0.000 0.937 42 K CB 0.325 32.834 32.500 0.015 0.000 0.719 42 K HN 0.478 nan 8.250 nan 0.000 0.446 43 R N -2.532 117.994 120.500 0.044 0.000 2.987 43 R HA 0.329 4.669 4.340 0.000 0.000 0.248 43 R C -1.620 174.775 176.300 0.158 0.000 1.264 43 R CA -0.900 55.246 56.100 0.077 0.000 1.026 43 R CB 1.402 31.736 30.300 0.057 0.000 1.286 43 R HN 0.095 nan 8.270 nan 0.000 0.483 44 Y N 1.184 121.466 120.300 -0.031 0.000 2.243 44 Y HA 0.183 4.733 4.550 0.000 0.000 0.315 44 Y C -2.307 173.573 175.900 -0.034 0.000 1.286 44 Y CA -1.210 56.862 58.100 -0.045 0.000 1.230 44 Y CB 0.845 39.268 38.460 -0.062 0.000 1.295 44 Y HN 0.783 nan 8.280 nan 0.000 0.401 45 D N 4.016 124.237 120.400 -0.298 0.000 2.622 45 D HA 0.311 4.951 4.640 0.000 0.000 0.255 45 D C 1.147 177.266 176.300 -0.302 0.000 1.246 45 D CA -0.389 53.425 54.000 -0.311 0.000 0.795 45 D CB 0.542 41.263 40.800 -0.132 0.000 1.369 45 D HN 0.540 nan 8.370 nan 0.000 0.425 46 I N -1.960 118.465 120.570 -0.241 0.000 2.271 46 I HA -0.429 3.741 4.170 0.000 0.000 0.252 46 I C 0.295 176.334 176.117 -0.130 0.000 1.043 46 I CA 2.323 63.518 61.300 -0.176 0.000 1.337 46 I CB -0.949 36.986 38.000 -0.109 0.000 1.024 46 I HN 0.359 nan 8.210 nan 0.000 0.437 47 D N 1.381 121.720 120.400 -0.101 0.000 2.458 47 D HA 0.319 4.959 4.640 0.000 0.000 0.252 47 D C 1.146 177.419 176.300 -0.046 0.000 1.221 47 D CA 0.751 54.714 54.000 -0.061 0.000 0.985 47 D CB -0.715 40.061 40.800 -0.040 0.000 1.050 47 D HN 0.443 nan 8.370 nan 0.000 0.411 48 G N -0.003 108.781 108.800 -0.027 0.000 2.566 48 G HA2 0.510 4.470 3.960 0.000 0.000 0.311 48 G HA3 0.510 4.470 3.960 0.000 0.000 0.311 48 G C -1.114 173.809 174.900 0.039 0.000 1.322 48 G CA -0.565 44.539 45.100 0.006 0.000 0.969 48 G HN 0.214 nan 8.290 nan 0.000 0.490 49 V N 0.933 120.897 119.914 0.082 0.000 3.036 49 V HA 0.728 4.848 4.120 0.000 0.000 0.308 49 V C -0.164 175.969 176.094 0.065 0.000 1.070 49 V CA -0.604 61.778 62.300 0.136 0.000 1.056 49 V CB 1.765 33.700 31.823 0.186 0.000 1.084 49 V HN 0.824 nan 8.190 nan 0.000 0.471 50 E N 2.351 122.581 120.200 0.050 0.000 2.292 50 E HA 0.640 4.991 4.350 0.000 0.000 0.272 50 E C -2.087 174.511 176.600 -0.002 0.000 0.881 50 E CA -0.597 55.820 56.400 0.028 0.000 0.754 50 E CB 2.315 32.039 29.700 0.040 0.000 1.201 50 E HN 0.497 nan 8.360 nan 0.000 0.425 51 V N 2.690 122.595 119.914 -0.016 0.000 2.482 51 V HA 0.703 4.823 4.120 0.000 0.000 0.295 51 V C -0.518 175.559 176.094 -0.029 0.000 1.026 51 V CA -0.501 61.779 62.300 -0.035 0.000 0.856 51 V CB 1.282 33.074 31.823 -0.052 0.000 1.001 51 V HN 0.776 nan 8.190 nan 0.000 0.424 52 A N 5.284 128.091 122.820 -0.022 0.000 2.354 52 A HA 0.992 5.312 4.320 0.000 0.000 0.321 52 A C -0.995 176.592 177.584 0.006 0.000 1.125 52 A CA -0.724 51.309 52.037 -0.006 0.000 0.799 52 A CB 1.634 20.631 19.000 -0.005 0.000 1.293 52 A HN 0.930 nan 8.150 nan 0.000 0.452 53 I N 1.451 122.051 120.570 0.048 0.000 2.627 53 I HA 0.281 4.451 4.170 0.000 0.000 0.288 53 I C -1.139 175.042 176.117 0.107 0.000 1.202 53 I CA -0.665 60.672 61.300 0.061 0.000 1.050 53 I CB 1.596 39.631 38.000 0.058 0.000 1.264 53 I HN 0.743 nan 8.210 nan 0.000 0.429 57 P HA -0.233 nan 4.420 nan 0.000 0.218 57 P C 0.255 177.563 177.300 0.014 0.000 1.152 57 P CA 1.623 64.734 63.100 0.017 0.000 0.857 57 P CB 0.153 31.858 31.700 0.008 0.000 0.787 58 E N -1.168 119.035 120.200 0.006 0.000 2.338 58 E HA -0.070 4.280 4.350 0.000 0.000 0.197 58 E C 1.509 178.106 176.600 -0.004 0.000 1.007 58 E CA 0.708 57.106 56.400 -0.004 0.000 0.849 58 E CB -0.700 28.989 29.700 -0.018 0.000 0.774 58 E HN 0.321 nan 8.360 nan 0.000 0.506 59 L N 0.219 121.448 121.223 0.011 0.000 2.607 59 L HA 0.247 4.587 4.340 0.000 0.000 0.228 59 L C 0.467 177.371 176.870 0.058 0.000 1.123 59 L CA -0.312 54.539 54.840 0.018 0.000 0.890 59 L CB 0.055 42.126 42.059 0.020 0.000 1.103 59 L HN 0.041 nan 8.230 nan 0.000 0.468 60 I N -0.162 120.443 120.570 0.058 0.000 2.696 60 I HA 0.067 4.238 4.170 0.000 0.000 0.284 60 I C 1.365 177.545 176.117 0.105 0.000 1.129 60 I CA 0.202 61.543 61.300 0.069 0.000 1.410 60 I CB 1.328 39.354 38.000 0.043 0.000 1.399 60 I HN 0.040 nan 8.210 nan 0.000 0.579 61 G N 4.147 113.000 108.800 0.089 0.000 2.687 61 G HA2 -0.049 3.911 3.960 0.000 0.000 0.222 61 G HA3 -0.049 3.911 3.960 0.000 0.000 0.222 61 G C 0.412 175.321 174.900 0.015 0.000 1.445 61 G CA -0.019 45.126 45.100 0.076 0.000 0.836 61 G HN 0.572 nan 8.290 nan 0.000 0.598 62 N N 1.281 119.971 118.700 -0.016 0.000 2.401 62 N HA 0.191 4.931 4.740 0.000 0.000 0.255 62 N C 1.285 176.792 175.510 -0.004 0.000 1.110 62 N CA -0.174 52.873 53.050 -0.006 0.000 0.949 62 N CB 1.211 39.700 38.487 0.004 0.000 1.110 62 N HN 0.222 nan 8.380 nan 0.000 0.490 63 I N 2.824 123.361 120.570 -0.054 0.000 2.394 63 I HA -0.218 3.952 4.170 0.000 0.000 0.251 63 I C 1.781 177.844 176.117 -0.090 0.000 1.136 63 I CA 0.561 61.804 61.300 -0.095 0.000 1.425 63 I CB -0.220 37.678 38.000 -0.170 0.000 1.079 63 I HN 0.572 nan 8.210 nan 0.000 0.425 64 H N 1.055 120.127 119.070 0.005 0.000 2.326 64 H HA -0.082 4.474 4.556 0.000 0.000 0.301 64 H C 2.046 177.377 175.328 0.005 0.000 1.081 64 H CA 1.175 57.225 56.048 0.003 0.000 1.334 64 H CB -0.032 29.729 29.762 -0.001 0.000 1.385 64 H HN 0.394 nan 8.280 nan 0.000 0.504 65 Q N 0.434 120.312 119.800 0.130 0.000 2.398 65 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 65 Q C 0.245 176.278 176.000 0.056 0.000 0.932 65 Q CA 0.093 55.940 55.803 0.074 0.000 0.916 65 Q CB 0.355 29.123 28.738 0.050 0.000 1.024 65 Q HN 0.349 nan 8.270 nan 0.000 0.504 66 Q N 0.364 120.192 119.800 0.047 0.000 2.452 66 Q HA -0.183 4.158 4.340 0.000 0.000 0.318 66 Q C -0.287 175.748 176.000 0.057 0.000 1.386 66 Q CA 0.716 56.545 55.803 0.043 0.000 0.872 66 Q CB -2.338 26.426 28.738 0.043 0.000 1.151 66 Q HN 0.593 nan 8.270 nan 0.000 0.417 67 I N -3.436 117.162 120.570 0.046 0.000 2.693 67 I HA 0.558 4.728 4.170 0.000 0.000 0.303 67 I C 0.374 176.513 176.117 0.036 0.000 1.025 67 I CA -1.610 59.720 61.300 0.051 0.000 1.086 67 I CB 1.104 39.120 38.000 0.026 0.000 1.268 67 I HN -0.023 nan 8.210 nan 0.000 0.440 68 L N 4.296 125.534 121.223 0.026 0.000 2.525 68 L HA 0.092 4.432 4.340 0.000 0.000 0.278 68 L C 0.438 177.310 176.870 0.003 0.000 1.218 68 L CA 0.708 55.537 54.840 -0.018 0.000 0.878 68 L CB -0.207 41.721 42.059 -0.218 0.000 1.127 68 L HN 0.617 nan 8.230 nan 0.000 0.492 69 H N 3.530 122.574 119.070 -0.043 0.000 2.764 69 H HA 0.071 4.627 4.556 0.000 0.000 0.341 69 H C 1.122 176.438 175.328 -0.019 0.000 1.072 69 H CA 0.706 56.736 56.048 -0.030 0.000 1.444 69 H CB 1.334 31.090 29.762 -0.009 0.000 1.458 69 H HN 0.843 nan 8.280 nan 0.000 0.572 70 G N 3.310 112.069 108.800 -0.068 0.000 2.499 70 G HA2 -0.280 3.681 3.960 0.000 0.000 0.221 70 G HA3 -0.280 3.681 3.960 0.000 0.000 0.221 70 G C 1.615 176.712 174.900 0.329 0.000 1.109 70 G CA 0.631 45.780 45.100 0.082 0.000 0.749 70 G HN 0.717 nan 8.290 nan 0.000 0.568 71 G N 0.197 109.314 108.800 0.530 0.000 2.422 71 G HA2 -0.064 3.897 3.960 0.000 0.000 0.218 71 G HA3 -0.064 3.897 3.960 0.000 0.000 0.218 71 G C 1.704 176.727 174.900 0.204 0.000 1.140 71 G CA 1.059 46.341 45.100 0.303 0.000 0.775 71 G HN 0.336 nan 8.290 nan 0.000 0.545 72 V N 0.917 120.929 119.914 0.163 0.000 2.307 72 V HA -0.157 3.963 4.120 0.000 0.000 0.245 72 V C 3.098 179.218 176.094 0.044 0.000 1.045 72 V CA 2.261 64.600 62.300 0.065 0.000 1.024 72 V CB -1.004 30.816 31.823 -0.006 0.000 0.651 72 V HN 0.342 nan 8.190 nan 0.000 0.449 73 T N 0.627 115.213 114.554 0.053 0.000 2.684 73 T HA -0.211 4.139 4.350 0.000 0.000 0.267 73 T C 2.082 176.808 174.700 0.044 0.000 1.036 73 T CA 1.849 63.962 62.100 0.023 0.000 1.148 73 T CB -0.463 68.466 68.868 0.103 0.000 0.863 73 T HN 0.576 nan 8.240 nan 0.000 0.436 74 A N 1.243 124.134 122.820 0.117 0.000 1.858 74 A HA -0.136 4.184 4.320 0.000 0.000 0.216 74 A C 2.581 180.225 177.584 0.099 0.000 1.190 74 A CA 2.216 54.311 52.037 0.097 0.000 0.617 74 A CB -1.379 17.718 19.000 0.162 0.000 0.827 74 A HN 0.473 nan 8.150 nan 0.000 0.443 75 T N -0.050 114.583 114.554 0.132 0.000 2.607 75 T HA -0.178 4.172 4.350 0.000 0.000 0.267 75 T C 1.890 176.649 174.700 0.099 0.000 1.049 75 T CA 1.906 64.102 62.100 0.159 0.000 1.162 75 T CB -0.648 68.366 68.868 0.244 0.000 0.863 75 T HN 0.156 nan 8.240 nan 0.000 0.424 76 V N 1.516 121.458 119.914 0.046 0.000 2.332 76 V HA -0.165 3.956 4.120 0.000 0.000 0.248 76 V C 2.488 178.600 176.094 0.029 0.000 1.055 76 V CA 1.607 63.910 62.300 0.006 0.000 1.038 76 V CB -0.777 31.035 31.823 -0.018 0.000 0.651 76 V HN 0.431 nan 8.190 nan 0.000 0.450 77 L N -0.131 121.118 121.223 0.043 0.000 2.056 77 L HA -0.161 4.179 4.340 0.000 0.000 0.207 77 L C 2.436 179.372 176.870 0.110 0.000 1.078 77 L CA 1.840 56.716 54.840 0.060 0.000 0.749 77 L CB -0.723 41.360 42.059 0.040 0.000 0.901 77 L HN 0.348 nan 8.230 nan 0.000 0.433 78 D N 0.053 120.534 120.400 0.136 0.000 2.117 78 D HA -0.153 4.487 4.640 0.000 0.000 0.197 78 D C 2.152 178.590 176.300 0.230 0.000 0.987 78 D CA 1.132 55.266 54.000 0.223 0.000 0.829 78 D CB 0.095 41.010 40.800 0.192 0.000 0.961 78 D HN 0.027 nan 8.370 nan 0.000 0.460 79 V N -0.080 119.932 119.914 0.162 0.000 2.343 79 V HA -0.202 3.918 4.120 0.000 0.000 0.247 79 V C 2.729 178.859 176.094 0.059 0.000 1.051 79 V CA 1.246 63.646 62.300 0.166 0.000 1.036 79 V CB -0.391 31.472 31.823 0.067 0.000 0.654 79 V HN 0.118 nan 8.190 nan 0.000 0.451 80 V N 0.980 120.906 119.914 0.021 0.000 2.332 80 V HA -0.229 3.891 4.120 0.000 0.000 0.248 80 V C 2.600 178.657 176.094 -0.062 0.000 1.055 80 V CA 2.309 64.596 62.300 -0.022 0.000 1.038 80 V CB -1.409 30.419 31.823 0.009 0.000 0.651 80 V HN 0.620 nan 8.190 nan 0.000 0.450 81 G N -0.201 108.580 108.800 -0.032 0.000 2.404 81 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 81 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 81 G C 1.638 176.078 174.900 -0.767 0.000 1.174 81 G CA 0.877 45.867 45.100 -0.182 0.000 0.780 81 G HN 0.580 nan 8.290 nan 0.000 0.537 82 G N 0.809 109.128 108.800 -0.802 0.000 2.421 82 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 82 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 82 G C 1.823 176.522 174.900 -0.336 0.000 1.171 82 G CA 0.729 45.410 45.100 -0.699 0.000 0.775 82 G HN 0.402 nan 8.290 nan 0.000 0.543 83 L N 0.345 121.366 121.223 -0.336 0.000 2.046 83 L HA -0.097 4.243 4.340 0.000 0.000 0.208 83 L C 3.243 180.075 176.870 -0.063 0.000 1.077 83 L CA 1.636 56.220 54.840 -0.427 0.000 0.747 83 L CB -0.494 41.199 42.059 -0.610 0.000 0.896 83 L HN 0.205 nan 8.230 nan 0.000 0.432 84 T N -0.456 114.044 114.554 -0.090 0.000 2.746 84 T HA -0.173 4.177 4.350 0.000 0.000 0.267 84 T C 1.925 176.608 174.700 -0.029 0.000 1.039 84 T CA 1.251 63.339 62.100 -0.020 0.000 1.142 84 T CB -0.244 68.598 68.868 -0.043 0.000 0.866 84 T HN 0.462 nan 8.240 nan 0.000 0.444 85 A N 1.242 123.996 122.820 -0.110 0.000 1.845 85 A HA -0.046 4.274 4.320 0.000 0.000 0.215 85 A C 2.024 179.629 177.584 0.035 0.000 1.195 85 A CA 1.450 53.460 52.037 -0.046 0.000 0.616 85 A CB -1.133 17.797 19.000 -0.116 0.000 0.832 85 A HN 0.436 nan 8.150 nan 0.000 0.443 86 F N 1.010 120.913 119.950 -0.080 0.000 2.126 86 F HA -0.139 4.388 4.527 0.000 0.000 0.299 86 F C 2.563 178.359 175.800 -0.006 0.000 1.096 86 F CA 1.066 59.045 58.000 -0.035 0.000 1.255 86 F CB -0.497 38.482 39.000 -0.035 0.000 0.997 86 F HN 0.250 nan 8.300 nan 0.000 0.479 87 A N 0.007 122.866 122.820 0.065 0.000 1.940 87 A HA -0.084 4.236 4.320 0.000 0.000 0.219 87 A C 2.517 179.994 177.584 -0.178 0.000 1.176 87 A CA 1.689 53.654 52.037 -0.120 0.000 0.631 87 A CB -1.760 17.173 19.000 -0.112 0.000 0.814 87 A HN 0.489 nan 8.150 nan 0.000 0.446 88 G N -0.418 108.321 108.800 -0.101 0.000 2.408 88 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 88 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 88 G C 1.466 176.323 174.900 -0.071 0.000 1.150 88 G CA 1.114 46.172 45.100 -0.069 0.000 0.776 88 G HN 0.470 nan 8.290 nan 0.000 0.542 89 L N 0.721 121.859 121.223 -0.141 0.000 2.046 89 L HA 0.020 4.360 4.340 0.000 0.000 0.208 89 L C 2.910 179.730 176.870 -0.083 0.000 1.077 89 L CA 1.277 56.047 54.840 -0.117 0.000 0.747 89 L CB -0.440 41.451 42.059 -0.279 0.000 0.896 89 L HN 0.078 nan 8.230 nan 0.000 0.432 90 V N 0.137 119.832 119.914 -0.365 0.000 2.233 90 V HA -0.325 3.795 4.120 0.000 0.000 0.247 90 V C 2.725 178.876 176.094 0.096 0.000 1.050 90 V CA 1.863 64.000 62.300 -0.271 0.000 1.010 90 V CB -1.337 30.250 31.823 -0.394 0.000 0.637 90 V HN 0.596 nan 8.190 nan 0.000 0.444 91 A N 0.457 123.268 122.820 -0.014 0.000 2.125 91 A HA -0.179 4.141 4.320 0.000 0.000 0.219 91 A C 2.409 180.022 177.584 0.048 0.000 1.156 91 A CA 1.880 53.923 52.037 0.010 0.000 0.671 91 A CB -0.664 18.308 19.000 -0.046 0.000 0.794 91 A HN 0.731 nan 8.150 nan 0.000 0.459 92 S N -1.171 114.589 115.700 0.100 0.000 2.515 92 S HA 0.096 4.566 4.470 0.000 0.000 0.231 92 S C 0.840 175.427 174.600 -0.023 0.000 0.987 92 S CA 0.167 58.402 58.200 0.059 0.000 0.936 92 S CB -0.034 63.221 63.200 0.091 0.000 0.766 92 S HN 0.584 nan 8.310 nan 0.000 0.528 93 R N -0.607 119.866 120.500 -0.045 0.000 2.799 93 R HA 0.453 4.793 4.340 0.000 0.000 0.270 93 R C -1.106 175.050 176.300 -0.241 0.000 1.010 93 R CA -0.518 55.366 56.100 -0.360 0.000 0.916 93 R CB 1.237 30.899 30.300 -1.063 0.000 1.228 93 R HN 0.065 nan 8.270 nan 0.000 0.469 94 D N 0.063 120.317 120.400 -0.243 0.000 2.469 94 D HA 0.061 4.701 4.640 0.000 0.000 0.213 94 D C -0.308 175.925 176.300 -0.113 0.000 1.135 94 D CA 0.390 54.325 54.000 -0.108 0.000 0.834 94 D CB 0.759 41.515 40.800 -0.075 0.000 1.009 94 D HN 0.446 nan 8.370 nan 0.000 0.507 95 D N -0.328 119.926 120.400 -0.244 0.000 2.349 95 D HA 0.023 4.663 4.640 0.000 0.000 0.214 95 D C 0.219 176.478 176.300 -0.068 0.000 1.063 95 D CA -0.196 53.702 54.000 -0.171 0.000 0.847 95 D CB -0.043 40.619 40.800 -0.231 0.000 0.933 95 D HN 0.182 nan 8.370 nan 0.000 0.513 96 W N 2.656 123.948 121.300 -0.014 0.000 2.476 96 W HA -0.010 4.650 4.660 0.000 0.000 0.338 96 W C 1.472 177.995 176.519 0.007 0.000 1.328 96 W CA -0.295 57.046 57.345 -0.006 0.000 1.300 96 W CB 0.251 29.698 29.460 -0.021 0.000 1.252 96 W HN -0.114 nan 8.180 nan 0.000 0.568 97 T N 0.240 114.993 114.554 0.331 0.000 2.852 97 T HA 0.280 4.630 4.350 0.000 0.000 0.281 97 T C 0.743 175.540 174.700 0.161 0.000 0.993 97 T CA -0.570 61.642 62.100 0.187 0.000 0.933 97 T CB 1.121 70.075 68.868 0.143 0.000 1.187 97 T HN 0.234 nan 8.240 nan 0.000 0.559 98 I N 1.281 121.916 120.570 0.108 0.000 2.235 98 I HA 0.021 4.191 4.170 0.000 0.000 0.241 98 I C 2.741 178.902 176.117 0.075 0.000 1.085 98 I CA 1.600 62.951 61.300 0.084 0.000 1.378 98 I CB -0.815 37.225 38.000 0.066 0.000 1.076 98 I HN 0.954 nan 8.210 nan 0.000 0.415 99 E N 0.854 121.098 120.200 0.073 0.000 2.150 99 E HA -0.272 4.078 4.350 0.000 0.000 0.193 99 E C 1.987 178.631 176.600 0.075 0.000 0.985 99 E CA 1.329 57.767 56.400 0.063 0.000 0.814 99 E CB -0.519 29.216 29.700 0.057 0.000 0.752 99 E HN 0.572 nan 8.360 nan 0.000 0.466 100 E N 0.906 121.172 120.200 0.111 0.000 2.058 100 E HA -0.183 4.167 4.350 0.000 0.000 0.194 100 E C 2.106 178.736 176.600 0.050 0.000 0.997 100 E CA 1.469 57.961 56.400 0.153 0.000 0.801 100 E CB -0.042 29.843 29.700 0.310 0.000 0.746 100 E HN 0.366 nan 8.360 nan 0.000 0.450 101 L N 0.243 121.453 121.223 -0.021 0.000 2.240 101 L HA -0.118 4.222 4.340 0.000 0.000 0.211 101 L C 2.538 179.439 176.870 0.051 0.000 1.106 101 L CA 0.628 55.400 54.840 -0.114 0.000 0.793 101 L CB -0.214 41.753 42.059 -0.153 0.000 0.927 101 L HN 0.180 nan 8.230 nan 0.000 0.446 102 Q N -0.209 119.618 119.800 0.045 0.000 2.084 102 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 102 Q C 2.202 178.213 176.000 0.019 0.000 0.978 102 Q CA 1.397 57.219 55.803 0.032 0.000 0.844 102 Q CB -0.069 28.686 28.738 0.030 0.000 0.898 102 Q HN 0.586 nan 8.270 nan 0.000 0.426 103 Q N -0.107 119.712 119.800 0.031 0.000 2.124 103 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 103 Q C 2.092 178.114 176.000 0.037 0.000 0.977 103 Q CA 0.663 56.485 55.803 0.032 0.000 0.850 103 Q CB 0.010 28.777 28.738 0.048 0.000 0.901 103 Q HN 0.206 nan 8.270 nan 0.000 0.429 104 R N 0.692 121.223 120.500 0.053 0.000 2.066 104 R HA -0.096 4.244 4.340 0.000 0.000 0.232 104 R C 2.257 178.607 176.300 0.082 0.000 1.131 104 R CA 0.773 56.936 56.100 0.105 0.000 0.955 104 R CB -0.980 29.397 30.300 0.130 0.000 0.851 104 R HN 0.225 nan 8.270 nan 0.000 0.432 105 L N 1.786 122.993 121.223 -0.027 0.000 2.187 105 L HA -0.140 4.200 4.340 0.000 0.000 0.213 105 L C 2.001 178.772 176.870 -0.164 0.000 1.100 105 L CA 1.728 56.373 54.840 -0.324 0.000 0.765 105 L CB -0.297 41.539 42.059 -0.373 0.000 0.904 105 L HN 0.087 nan 8.230 nan 0.000 0.437 106 Q N -1.399 118.356 119.800 -0.074 0.000 2.311 106 Q HA -0.030 4.311 4.340 0.000 0.000 0.203 106 Q C 1.952 177.936 176.000 -0.027 0.000 0.954 106 Q CA 1.490 57.262 55.803 -0.052 0.000 0.885 106 Q CB -0.000 28.720 28.738 -0.029 0.000 0.963 106 Q HN 0.506 nan 8.270 nan 0.000 0.471 107 T N 0.909 115.463 114.554 -0.000 0.000 3.035 107 T HA 0.026 4.376 4.350 0.000 0.000 0.259 107 T C 0.716 175.444 174.700 0.045 0.000 1.078 107 T CA -0.320 61.798 62.100 0.029 0.000 1.132 107 T CB -0.074 68.827 68.868 0.055 0.000 0.900 107 T HN 0.072 nan 8.240 nan 0.000 0.480 108 L N 2.212 123.459 121.223 0.040 0.000 2.640 108 L HA 0.384 4.724 4.340 0.000 0.000 0.280 108 L C 0.436 177.360 176.870 0.091 0.000 1.229 108 L CA 0.768 55.656 54.840 0.080 0.000 0.919 108 L CB -0.486 41.580 42.059 0.012 0.000 1.168 108 L HN 0.243 nan 8.230 nan 0.000 0.496 109 G N 2.556 111.456 108.800 0.166 0.000 2.579 109 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 109 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 109 G C -1.204 173.836 174.900 0.234 0.000 1.484 109 G CA -0.572 44.626 45.100 0.163 0.000 0.813 109 G HN 0.560 nan 8.290 nan 0.000 0.515 110 T N 1.607 116.262 114.554 0.168 0.000 2.817 110 T HA 0.354 4.704 4.350 0.000 0.000 0.293 110 T C 1.421 176.066 174.700 -0.091 0.000 0.964 110 T CA -0.183 61.892 62.100 -0.042 0.000 1.085 110 T CB 1.450 70.288 68.868 -0.049 0.000 0.921 110 T HN 0.366 nan 8.240 nan 0.000 0.502 111 I N 1.471 121.941 120.570 -0.167 0.000 2.556 111 I HA 0.144 4.314 4.170 0.000 0.000 0.251 111 I C 0.809 176.860 176.117 -0.110 0.000 1.105 111 I CA 0.463 61.704 61.300 -0.097 0.000 1.436 111 I CB 0.224 38.181 38.000 -0.072 0.000 1.139 111 I HN 0.733 nan 8.210 nan 0.000 0.438 115 V N 3.571 123.461 119.914 -0.040 0.000 2.555 115 V HA 0.448 4.568 4.120 0.000 0.000 0.302 115 V C -0.619 175.366 176.094 -0.181 0.000 1.038 115 V CA -0.650 61.552 62.300 -0.164 0.000 0.887 115 V CB 1.958 33.585 31.823 -0.325 0.000 0.991 115 V HN 0.653 nan 8.190 nan 0.000 0.434 116 D N 3.428 123.716 120.400 -0.187 0.000 2.440 116 D HA 0.318 4.958 4.640 0.000 0.000 0.239 116 D C -1.056 175.124 176.300 -0.201 0.000 1.084 116 D CA -0.176 53.769 54.000 -0.091 0.000 0.843 116 D CB 1.625 42.434 40.800 0.016 0.000 1.097 116 D HN 0.445 nan 8.370 nan 0.000 0.531 117 Y N 1.909 122.198 120.300 -0.019 0.000 2.436 117 Y HA 0.115 4.666 4.550 0.000 0.000 0.343 117 Y C 1.608 177.466 175.900 -0.070 0.000 1.008 117 Y CA -0.318 57.757 58.100 -0.042 0.000 1.241 117 Y CB 0.934 39.374 38.460 -0.033 0.000 1.153 117 Y HN 0.292 nan 8.280 nan 0.000 0.521 118 L N 2.689 123.902 121.223 -0.016 0.000 2.200 118 L HA 0.270 4.610 4.340 0.000 0.000 0.200 118 L C 0.607 177.467 176.870 -0.015 0.000 1.072 118 L CA 0.662 55.455 54.840 -0.077 0.000 0.787 118 L CB 0.023 41.931 42.059 -0.251 0.000 0.957 118 L HN 0.444 nan 8.230 nan 0.000 0.459 119 R N -0.791 119.719 120.500 0.016 0.000 2.774 119 R HA 0.432 4.772 4.340 0.000 0.000 0.272 119 R C -2.626 173.706 176.300 0.054 0.000 1.000 119 R CA -1.925 54.195 56.100 0.033 0.000 0.906 119 R CB 0.834 31.155 30.300 0.035 0.000 1.227 119 R HN -0.243 nan 8.270 nan 0.000 0.468 120 P HA 0.003 nan 4.420 nan 0.000 0.264 120 P C -0.025 177.318 177.300 0.072 0.000 1.193 120 P CA 0.142 63.267 63.100 0.043 0.000 0.763 120 P CB 0.467 32.189 31.700 0.036 0.000 0.810 121 G N 4.028 112.857 108.800 0.048 0.000 2.852 121 G HA2 0.066 4.026 3.960 0.000 0.000 0.280 121 G HA3 0.066 4.026 3.960 0.000 0.000 0.280 121 G C 0.080 175.092 174.900 0.187 0.000 0.731 121 G CA -0.227 44.895 45.100 0.036 0.000 2.037 121 G HN 0.381 nan 8.290 nan 0.000 0.560 122 R N 0.467 121.143 120.500 0.293 0.000 2.637 122 R HA 0.743 5.083 4.340 0.000 0.000 0.291 122 R C 0.131 176.611 176.300 0.300 0.000 0.963 122 R CA -0.057 56.220 56.100 0.296 0.000 0.901 122 R CB 2.236 32.621 30.300 0.142 0.000 1.160 122 R HN 0.585 nan 8.270 nan 0.000 0.457 123 G N 0.741 109.614 108.800 0.122 0.000 2.336 123 G HA2 -0.029 3.932 3.960 0.000 0.000 0.300 123 G HA3 -0.029 3.932 3.960 0.000 0.000 0.300 123 G C -0.528 174.152 174.900 -0.366 0.000 1.375 123 G CA -0.636 44.299 45.100 -0.274 0.000 0.885 123 G HN 0.532 nan 8.290 nan 0.000 0.599 124 Q N -1.137 118.433 119.800 -0.383 0.000 2.287 124 Q HA 0.374 4.714 4.340 0.000 0.000 0.201 124 Q C 0.621 176.426 176.000 -0.325 0.000 0.946 124 Q CA 0.831 56.483 55.803 -0.252 0.000 0.868 124 Q CB 0.744 29.392 28.738 -0.151 0.000 0.967 124 Q HN 0.521 nan 8.270 nan 0.000 0.516 125 I N 0.429 120.734 120.570 -0.441 0.000 2.545 125 I HA 0.347 4.517 4.170 0.000 0.000 0.292 125 I C -1.255 174.552 176.117 -0.517 0.000 1.040 125 I CA -0.843 60.257 61.300 -0.333 0.000 1.068 125 I CB 1.772 39.681 38.000 -0.152 0.000 1.251 125 I HN -0.090 nan 8.210 nan 0.000 0.424 126 F N 2.333 122.261 119.950 -0.036 0.000 2.495 126 F HA 0.592 5.119 4.527 0.000 0.000 0.327 126 F C 0.158 175.875 175.800 -0.137 0.000 1.103 126 F CA -0.550 57.405 58.000 -0.075 0.000 0.949 126 F CB 2.355 41.327 39.000 -0.047 0.000 1.142 126 F HN 0.228 nan 8.300 nan 0.000 0.457 127 T N 1.385 115.865 114.554 -0.124 0.000 2.886 127 T HA 0.694 5.044 4.350 0.000 0.000 0.292 127 T C -0.214 174.300 174.700 -0.311 0.000 1.012 127 T CA -0.957 61.001 62.100 -0.238 0.000 0.982 127 T CB 1.767 70.472 68.868 -0.272 0.000 1.018 127 T HN 0.850 nan 8.240 nan 0.000 0.451 128 G N 1.355 110.087 108.800 -0.113 0.000 2.452 128 G HA2 0.728 4.688 3.960 0.000 0.000 0.324 128 G HA3 0.728 4.688 3.960 0.000 0.000 0.324 128 G C -0.509 174.399 174.900 0.013 0.000 1.214 128 G CA -0.716 44.362 45.100 -0.036 0.000 0.947 128 G HN 0.887 nan 8.290 nan 0.000 0.478 129 T N -1.588 113.004 114.554 0.063 0.000 2.864 129 T HA 0.881 5.231 4.350 0.000 0.000 0.299 129 T C 0.005 174.736 174.700 0.052 0.000 1.166 129 T CA -0.155 61.986 62.100 0.067 0.000 1.007 129 T CB 2.036 70.969 68.868 0.108 0.000 1.219 129 T HN 1.553 nan 8.240 nan 0.000 0.506 130 G N -0.067 108.752 108.800 0.031 0.000 2.721 130 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 130 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 130 G C -1.151 173.750 174.900 0.002 0.000 1.383 130 G CA -0.409 44.699 45.100 0.012 0.000 0.788 130 G HN 1.744 nan 8.290 nan 0.000 0.500 131 S N -1.718 113.979 115.700 -0.006 0.000 2.543 131 S HA 0.557 5.027 4.470 0.000 0.000 0.274 131 S C -1.130 173.470 174.600 -0.000 0.000 1.149 131 S CA -0.701 57.494 58.200 -0.008 0.000 0.866 131 S CB 1.412 64.601 63.200 -0.018 0.000 1.111 131 S HN 1.016 nan 8.310 nan 0.000 0.457 132 V N 3.195 123.110 119.914 0.003 0.000 2.488 132 V HA 0.265 4.385 4.120 0.000 0.000 0.277 132 V C 1.359 177.460 176.094 0.012 0.000 1.046 132 V CA -0.196 62.114 62.300 0.018 0.000 0.986 132 V CB 0.338 32.170 31.823 0.016 0.000 0.989 132 V HN 0.931 nan 8.190 nan 0.000 0.475 133 I N 1.704 122.285 120.570 0.019 0.000 3.854 133 I HA 0.420 4.590 4.170 0.000 0.000 0.312 133 I C 0.980 177.106 176.117 0.015 0.000 1.273 133 I CA 0.308 61.613 61.300 0.008 0.000 1.298 133 I CB 0.243 38.243 38.000 0.000 0.000 1.071 133 I HN 0.531 nan 8.210 nan 0.000 0.428 134 R N 2.159 122.677 120.500 0.029 0.000 2.569 134 R HA 0.661 5.001 4.340 0.000 0.000 0.293 134 R C -1.312 175.014 176.300 0.042 0.000 1.186 134 R CA -0.380 55.739 56.100 0.032 0.000 0.956 134 R CB 1.565 31.885 30.300 0.034 0.000 1.196 134 R HN 0.235 nan 8.270 nan 0.000 0.444 135 A N 2.546 125.387 122.820 0.034 0.000 2.320 135 A HA 0.709 5.029 4.320 0.000 0.000 0.287 135 A C -0.108 177.503 177.584 0.045 0.000 1.181 135 A CA -0.101 51.959 52.037 0.039 0.000 0.831 135 A CB 1.220 20.236 19.000 0.027 0.000 1.102 135 A HN 0.799 nan 8.150 nan 0.000 0.513 136 G N 0.396 109.232 108.800 0.060 0.000 2.605 136 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 136 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 136 G C 0.269 175.217 174.900 0.080 0.000 1.304 136 G CA -0.378 44.760 45.100 0.063 0.000 0.941 136 G HN 0.618 nan 8.290 nan 0.000 0.475 137 N N -0.674 118.074 118.700 0.080 0.000 2.416 137 N HA -0.064 4.676 4.740 0.000 0.000 0.177 137 N C 2.004 177.582 175.510 0.114 0.000 1.036 137 N CA 1.290 54.404 53.050 0.108 0.000 0.901 137 N CB 0.233 38.775 38.487 0.091 0.000 0.976 137 N HN 0.493 nan 8.380 nan 0.000 0.444 138 R N -0.886 119.669 120.500 0.093 0.000 2.310 138 R HA 0.263 4.603 4.340 0.000 0.000 0.199 138 R C -0.509 175.847 176.300 0.094 0.000 0.891 138 R CA 0.301 56.455 56.100 0.091 0.000 1.060 138 R CB 0.260 30.604 30.300 0.073 0.000 1.188 138 R HN 0.012 nan 8.270 nan 0.000 0.607 139 V N 1.609 121.575 119.914 0.087 0.000 2.709 139 V HA 0.507 4.628 4.120 0.000 0.000 0.308 139 V C -0.743 175.410 176.094 0.099 0.000 1.062 139 V CA -0.707 61.649 62.300 0.094 0.000 0.901 139 V CB 2.122 33.986 31.823 0.068 0.000 1.003 139 V HN 0.233 nan 8.190 nan 0.000 0.425 140 S N 2.380 118.161 115.700 0.135 0.000 2.548 140 S HA 0.810 5.280 4.470 0.000 0.000 0.286 140 S C -0.828 173.877 174.600 0.176 0.000 1.098 140 S CA -0.599 57.681 58.200 0.134 0.000 0.930 140 S CB 2.204 65.481 63.200 0.129 0.000 1.070 140 S HN 0.475 nan 8.310 nan 0.000 0.480 141 V N 1.816 121.809 119.914 0.132 0.000 2.604 141 V HA 0.618 4.738 4.120 0.000 0.000 0.305 141 V C -0.391 175.781 176.094 0.130 0.000 1.043 141 V CA -0.569 61.812 62.300 0.134 0.000 0.888 141 V CB 1.196 33.059 31.823 0.066 0.000 0.995 141 V HN 1.088 nan 8.190 nan 0.000 0.429 142 C N 3.846 123.251 119.300 0.175 0.000 3.044 142 C HA 0.757 5.218 4.460 0.000 0.000 0.315 142 C C 0.160 175.201 174.990 0.085 0.000 1.320 142 C CA -1.052 58.036 59.018 0.117 0.000 1.582 142 C CB 2.161 29.973 27.740 0.120 0.000 2.039 142 C HN 0.913 nan 8.230 nan 0.000 0.466 146 L N 5.591 126.987 121.223 0.289 0.000 2.381 146 L HA 0.583 4.923 4.340 0.000 0.000 0.274 146 L C -0.883 176.155 176.870 0.281 0.000 0.988 146 L CA -0.273 54.669 54.840 0.171 0.000 0.824 146 L CB 1.105 43.211 42.059 0.079 0.000 1.263 146 L HN 0.672 nan 8.230 nan 0.000 0.410 147 H N 1.357 120.577 119.070 0.250 0.000 2.946 147 H HA 0.625 5.181 4.556 0.000 0.000 0.365 147 H C -1.221 174.236 175.328 0.214 0.000 1.197 147 H CA -1.005 55.157 56.048 0.190 0.000 1.131 147 H CB 1.412 31.194 29.762 0.034 0.000 1.849 147 H HN 0.602 nan 8.280 nan 0.000 0.555 148 N N -0.149 118.725 118.700 0.290 0.000 2.491 148 N HA -0.048 4.692 4.740 0.000 0.000 0.279 148 N C 1.049 176.598 175.510 0.064 0.000 1.236 148 N CA -0.393 52.668 53.050 0.019 0.000 0.982 148 N CB 0.678 39.104 38.487 -0.102 0.000 1.194 148 N HN 0.767 nan 8.380 nan 0.000 0.582 149 E N -0.490 119.659 120.200 -0.086 0.000 2.267 149 E HA -0.272 4.078 4.350 0.000 0.000 0.197 149 E C 0.553 177.140 176.600 -0.021 0.000 0.998 149 E CA 1.458 57.838 56.400 -0.034 0.000 0.830 149 E CB -0.478 29.170 29.700 -0.087 0.000 0.751 149 E HN 0.778 nan 8.360 nan 0.000 0.491 150 Q N -0.196 119.584 119.800 -0.032 0.000 2.403 150 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 150 Q C 0.832 176.795 176.000 -0.061 0.000 0.932 150 Q CA 0.433 56.212 55.803 -0.040 0.000 0.945 150 Q CB 0.399 29.117 28.738 -0.034 0.000 1.045 150 Q HN 0.580 nan 8.270 nan 0.000 0.511 151 G N 0.802 109.564 108.800 -0.064 0.000 2.176 151 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 151 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 151 G C 0.285 175.039 174.900 -0.243 0.000 0.979 151 G CA 0.309 45.278 45.100 -0.218 0.000 0.641 151 G HN 0.318 nan 8.290 nan 0.000 0.530 152 T N 2.926 117.427 114.554 -0.088 0.000 2.817 152 T HA 0.329 4.679 4.350 0.000 0.000 0.295 152 T C 0.302 175.004 174.700 0.004 0.000 0.958 152 T CA -0.100 61.965 62.100 -0.058 0.000 1.157 152 T CB 0.337 69.216 68.868 0.018 0.000 0.898 152 T HN 0.288 nan 8.240 nan 0.000 0.536 153 H N 4.345 123.474 119.070 0.099 0.000 3.026 153 H HA 0.071 4.627 4.556 0.000 0.000 0.289 153 H C 0.965 176.296 175.328 0.005 0.000 1.022 153 H CA -0.594 55.505 56.048 0.085 0.000 1.477 153 H CB 0.529 30.284 29.762 -0.012 0.000 1.510 153 H HN 0.452 nan 8.280 nan 0.000 0.535 154 I N 1.293 121.971 120.570 0.179 0.000 2.494 154 I HA 0.095 4.265 4.170 0.000 0.000 0.250 154 I C 1.228 177.343 176.117 -0.002 0.000 1.112 154 I CA 0.620 61.976 61.300 0.093 0.000 1.438 154 I CB -0.391 37.674 38.000 0.107 0.000 1.111 154 I HN 0.471 nan 8.210 nan 0.000 0.431 155 A N -0.275 122.530 122.820 -0.024 0.000 2.612 155 A HA 0.660 4.980 4.320 0.000 0.000 0.293 155 A C -1.480 176.133 177.584 0.047 0.000 1.075 155 A CA -0.406 51.558 52.037 -0.122 0.000 0.680 155 A CB 1.351 20.232 19.000 -0.198 0.000 1.279 155 A HN -0.063 nan 8.150 nan 0.000 0.411 156 F N 0.038 119.926 119.950 -0.103 0.000 2.556 156 F HA 0.864 5.391 4.527 0.000 0.000 0.327 156 F C 0.826 176.563 175.800 -0.105 0.000 1.059 156 F CA -0.870 57.078 58.000 -0.086 0.000 0.953 156 F CB 2.385 41.335 39.000 -0.083 0.000 1.227 156 F HN 0.957 nan 8.300 nan 0.000 0.478 157 G N -0.083 108.792 108.800 0.125 0.000 2.690 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 157 G C -1.833 173.087 174.900 0.032 0.000 1.403 157 G CA -0.746 44.381 45.100 0.044 0.000 0.864 157 G HN 0.529 nan 8.290 nan 0.000 0.480 158 T N -0.463 114.108 114.554 0.028 0.000 2.991 158 T HA 0.701 5.051 4.350 0.000 0.000 0.303 158 T C -0.146 174.565 174.700 0.018 0.000 1.015 158 T CA -0.270 61.846 62.100 0.027 0.000 1.007 158 T CB 1.749 70.622 68.868 0.008 0.000 1.034 158 T HN 1.093 nan 8.240 nan 0.000 0.446 159 G N 1.150 109.980 108.800 0.051 0.000 2.620 159 G HA2 0.618 4.578 3.960 0.000 0.000 0.301 159 G HA3 0.618 4.578 3.960 0.000 0.000 0.301 159 G C -0.959 173.837 174.900 -0.175 0.000 1.347 159 G CA -0.611 44.421 45.100 -0.115 0.000 0.971 159 G HN 0.578 nan 8.290 nan 0.000 0.488 160 T N 1.691 116.027 114.554 -0.363 0.000 2.756 160 T HA 0.549 4.899 4.350 0.000 0.000 0.290 160 T C -0.934 173.535 174.700 -0.386 0.000 0.985 160 T CA 0.087 62.062 62.100 -0.210 0.000 0.955 160 T CB 0.411 69.212 68.868 -0.112 0.000 0.930 160 T HN 0.370 nan 8.240 nan 0.000 0.451 164 G N 0.000 108.874 108.800 0.123 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G CA 0.000 45.166 45.100 0.111 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925