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_A 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 0.000 174.593 174.600 -0.012 0.000 1.055 12 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 12 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 13 N N 3.017 121.717 118.700 -0.001 0.000 2.288 13 N HA 0.228 4.968 4.740 -0.000 0.000 0.237 13 N C -1.545 173.968 175.510 0.006 0.000 1.311 13 N CA -0.887 52.167 53.050 0.006 0.000 0.909 13 N CB 0.066 38.563 38.487 0.016 0.000 1.167 13 N HN 0.419 nan 8.380 nan 0.000 0.476 14 P HA -0.135 nan 4.420 nan 0.000 0.215 14 P C 1.641 178.950 177.300 0.015 0.000 1.153 14 P CA 1.230 64.337 63.100 0.011 0.000 0.853 14 P CB 0.063 31.771 31.700 0.013 0.000 0.788 15 I N 0.385 120.971 120.570 0.027 0.000 2.127 15 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 15 I C 2.957 179.084 176.117 0.017 0.000 1.075 15 I CA 1.695 63.016 61.300 0.035 0.000 1.334 15 I CB -1.484 36.556 38.000 0.065 0.000 1.040 15 I HN -0.066 nan 8.210 nan 0.000 0.405 16 Q N 0.370 120.177 119.800 0.012 0.000 2.045 16 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 16 Q C 2.415 178.384 176.000 -0.052 0.000 0.991 16 Q CA 1.998 57.781 55.803 -0.033 0.000 0.851 16 Q CB -0.545 28.179 28.738 -0.024 0.000 0.911 16 Q HN 0.620 nan 8.270 nan 0.000 0.418 17 A N 0.766 123.565 122.820 -0.036 0.000 2.019 17 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 17 A C 1.989 179.566 177.584 -0.012 0.000 1.164 17 A CA 1.143 53.157 52.037 -0.038 0.000 0.644 17 A CB -0.249 18.736 19.000 -0.025 0.000 0.805 17 A HN 0.203 nan 8.150 nan 0.000 0.449 18 E N 0.039 120.241 120.200 0.003 0.000 2.046 18 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 18 E C 2.363 178.984 176.600 0.035 0.000 0.982 18 E CA 1.698 58.110 56.400 0.020 0.000 0.800 18 E CB -0.382 29.331 29.700 0.022 0.000 0.756 18 E HN 0.536 nan 8.360 nan 0.000 0.449 19 V N -0.585 119.350 119.914 0.034 0.000 2.427 19 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 19 V C 2.515 178.685 176.094 0.125 0.000 1.051 19 V CA 1.247 63.592 62.300 0.076 0.000 1.048 19 V CB -0.864 31.001 31.823 0.069 0.000 0.666 19 V HN 0.092 nan 8.190 nan 0.000 0.456 20 L N 0.082 121.346 121.223 0.068 0.000 2.017 20 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 20 L C 2.878 179.846 176.870 0.163 0.000 1.073 20 L CA 2.431 57.313 54.840 0.071 0.000 0.745 20 L CB -0.692 41.256 42.059 -0.184 0.000 0.894 20 L HN 0.333 nan 8.230 nan 0.000 0.432 21 K N 0.232 120.687 120.400 0.092 0.000 2.097 21 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 21 K C 2.333 179.002 176.600 0.116 0.000 1.049 21 K CA 1.360 57.709 56.287 0.103 0.000 0.933 21 K CB 0.068 32.604 32.500 0.061 0.000 0.717 21 K HN -0.000 nan 8.250 nan 0.000 0.442 22 R N 0.501 121.062 120.500 0.101 0.000 2.066 22 R HA -0.066 4.273 4.340 -0.000 0.000 0.232 22 R C 1.910 178.278 176.300 0.113 0.000 1.131 22 R CA 1.624 57.774 56.100 0.084 0.000 0.955 22 R CB -0.653 29.684 30.300 0.062 0.000 0.851 22 R HN 0.048 nan 8.270 nan 0.000 0.432 23 V N 1.101 121.106 119.914 0.151 0.000 2.343 23 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 23 V C 2.395 178.575 176.094 0.143 0.000 1.051 23 V CA 1.889 64.278 62.300 0.147 0.000 1.036 23 V CB -1.000 30.912 31.823 0.149 0.000 0.654 23 V HN 0.556 nan 8.190 nan 0.000 0.451 24 A N -0.727 122.193 122.820 0.167 0.000 1.933 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 24 A C 2.302 179.974 177.584 0.146 0.000 1.175 24 A CA 1.744 53.840 52.037 0.098 0.000 0.628 24 A CB -0.430 18.692 19.000 0.203 0.000 0.814 24 A HN 0.478 nan 8.150 nan 0.000 0.444 25 E N 0.021 120.315 120.200 0.158 0.000 2.077 25 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 25 E C 2.209 178.955 176.600 0.243 0.000 0.989 25 E CA 1.419 57.921 56.400 0.171 0.000 0.800 25 E CB -0.334 29.445 29.700 0.130 0.000 0.746 25 E HN 0.353 nan 8.360 nan 0.000 0.452 26 V N 0.669 120.714 119.914 0.219 0.000 2.295 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 26 V C 2.241 178.466 176.094 0.218 0.000 1.049 26 V CA 1.727 64.150 62.300 0.206 0.000 1.024 26 V CB -0.670 31.221 31.823 0.113 0.000 0.648 26 V HN 0.145 nan 8.190 nan 0.000 0.447 27 F N 0.563 120.548 119.950 0.059 0.000 2.234 27 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 27 F C 2.158 178.068 175.800 0.184 0.000 1.087 27 F CA 1.797 59.871 58.000 0.122 0.000 1.340 27 F CB -0.487 38.542 39.000 0.047 0.000 1.031 27 F HN 0.252 nan 8.300 nan 0.000 0.500 28 D N -1.481 119.081 120.400 0.271 0.000 2.249 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 28 D C 1.928 178.282 176.300 0.091 0.000 0.962 28 D CA 0.999 55.094 54.000 0.158 0.000 0.860 28 D CB 0.255 41.120 40.800 0.108 0.000 0.955 28 D HN 0.071 nan 8.370 nan 0.000 0.505 29 Q N -1.431 118.410 119.800 0.069 0.000 2.279 29 Q HA 0.095 4.435 4.340 -0.000 0.000 0.261 29 Q C 0.356 176.175 176.000 -0.301 0.000 0.796 29 Q CA 0.328 56.062 55.803 -0.115 0.000 0.971 29 Q CB 0.375 29.005 28.738 -0.180 0.000 1.179 29 Q HN 0.416 nan 8.270 nan 0.000 0.505 30 H N -0.124 118.931 119.070 -0.026 0.000 2.550 30 H HA 0.348 4.904 4.556 -0.000 0.000 0.304 30 H C -0.601 174.637 175.328 -0.151 0.000 1.086 30 H CA 0.029 56.035 56.048 -0.070 0.000 1.089 30 H CB 0.515 30.243 29.762 -0.058 0.000 1.528 30 H HN -0.219 nan 8.280 nan 0.000 0.539 31 V N 1.690 121.520 119.914 -0.140 0.000 2.357 31 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 31 V C -1.666 174.304 176.094 -0.207 0.000 1.015 31 V CA -1.531 60.583 62.300 -0.310 0.000 0.827 31 V CB 2.126 33.494 31.823 -0.758 0.000 1.018 31 V HN 0.192 nan 8.190 nan 0.000 0.432 32 P HA -0.225 nan 4.420 nan 0.000 0.217 32 P C 1.590 178.911 177.300 0.036 0.000 1.158 32 P CA 1.515 64.592 63.100 -0.038 0.000 0.887 32 P CB 0.108 31.795 31.700 -0.021 0.000 0.792 33 F N -0.964 118.905 119.950 -0.134 0.000 2.293 33 F HA -0.152 4.374 4.527 -0.000 0.000 0.300 33 F C 2.179 178.022 175.800 0.071 0.000 1.086 33 F CA 1.473 59.446 58.000 -0.045 0.000 1.375 33 F CB -0.858 38.119 39.000 -0.038 0.000 1.045 33 F HN 0.121 nan 8.300 nan 0.000 0.516 34 H N -1.393 117.627 119.070 -0.084 0.000 2.428 34 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 34 H C 1.629 176.867 175.328 -0.150 0.000 1.062 34 H CA 0.753 56.711 56.048 -0.150 0.000 1.350 34 H CB 0.019 29.746 29.762 -0.058 0.000 1.403 34 H HN 0.187 nan 8.280 nan 0.000 0.533 35 N N 0.841 119.545 118.700 0.007 0.000 2.331 35 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 35 N C 1.891 177.366 175.510 -0.059 0.000 1.019 35 N CA 0.413 53.445 53.050 -0.031 0.000 0.881 35 N CB 0.021 38.483 38.487 -0.042 0.000 0.972 35 N HN 0.261 nan 8.380 nan 0.000 0.435 36 L N 0.189 121.360 121.223 -0.087 0.000 2.131 36 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 36 L C 1.618 178.392 176.870 -0.159 0.000 1.087 36 L CA 1.169 55.951 54.840 -0.097 0.000 0.767 36 L CB -0.199 41.829 42.059 -0.052 0.000 0.917 36 L HN -0.053 nan 8.230 nan 0.000 0.441 37 L N -0.115 120.945 121.223 -0.271 0.000 2.249 37 L HA 0.351 4.691 4.340 -0.000 0.000 0.207 37 L C 1.616 178.406 176.870 -0.134 0.000 1.090 37 L CA 1.090 55.780 54.840 -0.251 0.000 0.802 37 L CB -0.713 41.104 42.059 -0.403 0.000 0.947 37 L HN 0.418 nan 8.230 nan 0.000 0.453 38 G N -0.141 108.595 108.800 -0.106 0.000 2.141 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 38 G C 0.146 175.012 174.900 -0.057 0.000 1.012 38 G CA 0.071 45.135 45.100 -0.059 0.000 0.696 38 G HN 0.226 nan 8.290 nan 0.000 0.508 39 L N 0.939 122.112 121.223 -0.084 0.000 2.410 39 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 39 L C -0.736 176.090 176.870 -0.072 0.000 1.144 39 L CA -0.243 54.529 54.840 -0.112 0.000 0.863 39 L CB 0.455 42.368 42.059 -0.243 0.000 1.140 39 L HN 0.097 nan 8.230 nan 0.000 0.463 40 D N 5.308 125.675 120.400 -0.056 0.000 2.350 40 D HA 0.368 5.008 4.640 -0.000 0.000 0.245 40 D C -0.548 175.733 176.300 -0.032 0.000 1.036 40 D CA -0.061 53.923 54.000 -0.026 0.000 0.848 40 D CB 2.179 42.972 40.800 -0.012 0.000 1.307 40 D HN 0.264 nan 8.370 nan 0.000 0.469 41 I N 2.374 122.937 120.570 -0.013 0.000 2.256 41 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 41 I C 1.822 177.944 176.117 0.008 0.000 1.127 41 I CA -0.090 61.193 61.300 -0.028 0.000 1.247 41 I CB 0.597 38.568 38.000 -0.048 0.000 1.460 41 I HN 0.289 nan 8.210 nan 0.000 0.511 42 K N 4.786 125.191 120.400 0.009 0.000 2.032 42 K HA 0.030 4.350 4.320 -0.000 0.000 0.209 42 K C 0.382 177.009 176.600 0.044 0.000 1.048 42 K CA 1.432 57.734 56.287 0.024 0.000 0.927 42 K CB 0.323 32.836 32.500 0.020 0.000 0.712 42 K HN 0.446 nan 8.250 nan 0.000 0.441 43 R N -1.452 119.085 120.500 0.062 0.000 2.643 43 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 43 R C -1.980 174.424 176.300 0.173 0.000 1.037 43 R CA -0.803 55.352 56.100 0.092 0.000 0.894 43 R CB 1.738 32.078 30.300 0.067 0.000 1.238 43 R HN -0.006 nan 8.270 nan 0.000 0.459 44 Y N 2.450 122.744 120.300 -0.010 0.000 2.287 44 Y HA 0.247 4.797 4.550 -0.000 0.000 0.325 44 Y C -1.742 174.149 175.900 -0.015 0.000 1.139 44 Y CA -1.249 56.838 58.100 -0.023 0.000 1.167 44 Y CB 0.848 39.286 38.460 -0.037 0.000 1.158 44 Y HN 0.797 nan 8.280 nan 0.000 0.434 45 D N 2.784 123.039 120.400 -0.242 0.000 2.781 45 D HA 0.291 4.931 4.640 -0.000 0.000 0.295 45 D C 1.053 177.164 176.300 -0.315 0.000 1.143 45 D CA -0.480 53.361 54.000 -0.266 0.000 1.076 45 D CB 0.476 41.210 40.800 -0.109 0.000 1.444 45 D HN 0.339 nan 8.370 nan 0.000 0.567 46 I N -2.562 117.881 120.570 -0.212 0.000 2.700 46 I HA -0.074 4.096 4.170 -0.000 0.000 0.261 46 I C 0.379 176.427 176.117 -0.116 0.000 1.219 46 I CA 1.089 62.286 61.300 -0.173 0.000 1.463 46 I CB -0.433 37.499 38.000 -0.112 0.000 1.092 46 I HN 0.073 nan 8.210 nan 0.000 0.452 47 D N 1.622 121.969 120.400 -0.088 0.000 2.103 47 D HA 0.178 4.818 4.640 -0.000 0.000 0.199 47 D C 1.334 177.614 176.300 -0.033 0.000 0.978 47 D CA 1.712 55.684 54.000 -0.046 0.000 0.829 47 D CB 0.023 40.808 40.800 -0.026 0.000 0.981 47 D HN 0.599 nan 8.370 nan 0.000 0.464 48 G N -1.253 107.531 108.800 -0.027 0.000 2.441 48 G HA2 0.353 4.313 3.960 -0.000 0.000 0.225 48 G HA3 0.353 4.313 3.960 -0.000 0.000 0.225 48 G C -1.864 173.117 174.900 0.134 0.000 1.200 48 G CA 0.077 45.197 45.100 0.034 0.000 0.947 48 G HN 0.193 nan 8.290 nan 0.000 0.484 49 V N -0.115 119.891 119.914 0.153 0.000 3.049 49 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 49 V C -1.583 174.561 176.094 0.083 0.000 1.148 49 V CA -0.441 61.974 62.300 0.192 0.000 0.990 49 V CB 2.005 33.903 31.823 0.125 0.000 1.039 49 V HN 1.057 nan 8.190 nan 0.000 0.430 50 E N 3.698 123.937 120.200 0.065 0.000 2.218 50 E HA 0.690 5.039 4.350 -0.000 0.000 0.263 50 E C -1.992 174.611 176.600 0.004 0.000 0.879 50 E CA -0.495 55.929 56.400 0.042 0.000 0.762 50 E CB 2.118 31.852 29.700 0.055 0.000 1.166 50 E HN 0.565 nan 8.360 nan 0.000 0.415 51 V N 2.893 122.798 119.914 -0.015 0.000 2.555 51 V HA 0.853 4.973 4.120 -0.000 0.000 0.302 51 V C -0.280 175.795 176.094 -0.032 0.000 1.038 51 V CA -0.459 61.816 62.300 -0.042 0.000 0.887 51 V CB 1.404 33.187 31.823 -0.067 0.000 0.991 51 V HN 0.819 nan 8.190 nan 0.000 0.434 52 A N 4.906 127.708 122.820 -0.030 0.000 2.454 52 A HA 0.967 5.287 4.320 -0.000 0.000 0.302 52 A C -1.193 176.385 177.584 -0.010 0.000 1.079 52 A CA -0.620 51.406 52.037 -0.018 0.000 0.731 52 A CB 1.745 20.736 19.000 -0.016 0.000 1.299 52 A HN 0.953 nan 8.150 nan 0.000 0.413 53 I N 1.760 122.345 120.570 0.025 0.000 2.627 53 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 53 I C -1.231 174.935 176.117 0.081 0.000 1.202 53 I CA -0.641 60.680 61.300 0.036 0.000 1.050 53 I CB 1.573 39.591 38.000 0.030 0.000 1.264 53 I HN 0.762 nan 8.210 nan 0.000 0.429 57 P HA -0.230 nan 4.420 nan 0.000 0.218 57 P C 0.325 177.640 177.300 0.025 0.000 1.154 57 P CA 1.593 64.708 63.100 0.026 0.000 0.872 57 P CB 0.137 31.847 31.700 0.016 0.000 0.790 58 E N -1.159 119.051 120.200 0.015 0.000 2.401 58 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 58 E C 1.525 178.130 176.600 0.009 0.000 1.023 58 E CA 0.670 57.075 56.400 0.008 0.000 0.859 58 E CB -0.735 28.963 29.700 -0.004 0.000 0.780 58 E HN 0.320 nan 8.360 nan 0.000 0.523 59 L N 0.178 121.413 121.223 0.021 0.000 2.607 59 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 59 L C 0.380 177.288 176.870 0.063 0.000 1.123 59 L CA -0.288 54.568 54.840 0.026 0.000 0.890 59 L CB 0.115 42.188 42.059 0.023 0.000 1.103 59 L HN 0.043 nan 8.230 nan 0.000 0.468 60 I N -0.033 120.578 120.570 0.067 0.000 2.529 60 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 60 I C 1.434 177.622 176.117 0.119 0.000 1.082 60 I CA 0.127 61.476 61.300 0.081 0.000 1.406 60 I CB 1.488 39.527 38.000 0.064 0.000 1.405 60 I HN 0.030 nan 8.210 nan 0.000 0.548 61 G N 5.049 113.913 108.800 0.107 0.000 2.570 61 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 61 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 61 G C 0.550 175.475 174.900 0.042 0.000 1.168 61 G CA 0.071 45.233 45.100 0.104 0.000 0.831 61 G HN 0.597 nan 8.290 nan 0.000 0.564 62 N N 0.599 119.308 118.700 0.015 0.000 2.446 62 N HA 0.274 5.014 4.740 -0.000 0.000 0.265 62 N C 1.128 176.673 175.510 0.058 0.000 0.975 62 N CA -0.358 52.708 53.050 0.026 0.000 0.928 62 N CB 1.799 40.290 38.487 0.007 0.000 1.160 62 N HN 0.091 nan 8.380 nan 0.000 0.495 63 I N 2.116 122.724 120.570 0.064 0.000 2.163 63 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 63 I C 2.301 178.464 176.117 0.076 0.000 1.085 63 I CA 0.941 62.278 61.300 0.062 0.000 1.347 63 I CB -0.376 37.656 38.000 0.053 0.000 1.044 63 I HN 0.661 nan 8.210 nan 0.000 0.408 64 H N 1.344 120.417 119.070 0.006 0.000 2.293 64 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 64 H C 1.953 177.285 175.328 0.007 0.000 1.082 64 H CA 1.577 57.628 56.048 0.005 0.000 1.308 64 H CB 0.081 29.843 29.762 0.000 0.000 1.375 64 H HN 0.333 nan 8.280 nan 0.000 0.495 65 Q N 0.489 120.447 119.800 0.262 0.000 2.435 65 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 65 Q C 0.293 176.345 176.000 0.087 0.000 0.956 65 Q CA 0.189 56.099 55.803 0.179 0.000 0.917 65 Q CB 0.190 28.999 28.738 0.118 0.000 0.997 65 Q HN 0.475 nan 8.270 nan 0.000 0.497 66 Q N 0.211 120.051 119.800 0.067 0.000 2.451 66 Q HA -0.193 4.147 4.340 -0.000 0.000 0.305 66 Q C -0.146 175.900 176.000 0.077 0.000 1.345 66 Q CA 0.753 56.591 55.803 0.057 0.000 0.854 66 Q CB -2.434 26.328 28.738 0.040 0.000 1.162 66 Q HN 0.595 nan 8.270 nan 0.000 0.440 67 I N -3.319 117.290 120.570 0.064 0.000 2.607 67 I HA 0.539 4.709 4.170 -0.000 0.000 0.305 67 I C 0.461 176.598 176.117 0.033 0.000 0.995 67 I CA -1.465 59.870 61.300 0.058 0.000 1.148 67 I CB 0.962 38.977 38.000 0.024 0.000 1.323 67 I HN -0.015 nan 8.210 nan 0.000 0.461 68 L N 4.387 125.606 121.223 -0.006 0.000 2.456 68 L HA 0.143 4.482 4.340 -0.000 0.000 0.272 68 L C 0.433 177.282 176.870 -0.035 0.000 1.189 68 L CA 0.505 55.301 54.840 -0.073 0.000 0.846 68 L CB -0.031 41.802 42.059 -0.377 0.000 1.111 68 L HN 0.610 nan 8.230 nan 0.000 0.475 69 H N 3.358 122.392 119.070 -0.060 0.000 2.803 69 H HA 0.072 4.628 4.556 -0.000 0.000 0.330 69 H C 1.106 176.416 175.328 -0.030 0.000 1.057 69 H CA 0.714 56.739 56.048 -0.039 0.000 1.458 69 H CB 1.359 31.113 29.762 -0.013 0.000 1.470 69 H HN 0.859 nan 8.280 nan 0.000 0.560 70 G N 3.454 112.167 108.800 -0.144 0.000 2.517 70 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 70 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 70 G C 1.635 176.709 174.900 0.290 0.000 1.109 70 G CA 0.669 45.796 45.100 0.046 0.000 0.746 70 G HN 0.719 nan 8.290 nan 0.000 0.576 71 G N 0.111 109.212 108.800 0.501 0.000 2.422 71 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 71 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 71 G C 1.708 176.736 174.900 0.214 0.000 1.140 71 G CA 1.054 46.343 45.100 0.315 0.000 0.775 71 G HN 0.343 nan 8.290 nan 0.000 0.545 72 V N 0.877 120.894 119.914 0.172 0.000 2.323 72 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 72 V C 3.123 179.242 176.094 0.042 0.000 1.041 72 V CA 2.270 64.611 62.300 0.069 0.000 1.025 72 V CB -0.884 30.936 31.823 -0.005 0.000 0.656 72 V HN 0.354 nan 8.190 nan 0.000 0.451 73 T N 0.641 115.220 114.554 0.043 0.000 2.720 73 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 73 T C 2.048 176.777 174.700 0.049 0.000 1.037 73 T CA 1.779 63.888 62.100 0.013 0.000 1.144 73 T CB -0.445 68.460 68.868 0.061 0.000 0.864 73 T HN 0.566 nan 8.240 nan 0.000 0.444 74 A N 1.083 123.974 122.820 0.119 0.000 1.933 74 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 74 A C 2.558 180.210 177.584 0.114 0.000 1.175 74 A CA 1.987 54.089 52.037 0.108 0.000 0.628 74 A CB -1.162 17.938 19.000 0.166 0.000 0.814 74 A HN 0.471 nan 8.150 nan 0.000 0.444 75 T N -0.268 114.370 114.554 0.139 0.000 2.708 75 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 75 T C 1.904 176.668 174.700 0.107 0.000 1.037 75 T CA 1.673 63.876 62.100 0.172 0.000 1.146 75 T CB -0.432 68.581 68.868 0.241 0.000 0.865 75 T HN 0.167 nan 8.240 nan 0.000 0.435 76 V N 1.553 121.496 119.914 0.047 0.000 2.295 76 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 76 V C 2.503 178.615 176.094 0.031 0.000 1.049 76 V CA 1.463 63.767 62.300 0.007 0.000 1.024 76 V CB -0.736 31.078 31.823 -0.014 0.000 0.648 76 V HN 0.423 nan 8.190 nan 0.000 0.447 77 L N 0.073 121.325 121.223 0.048 0.000 2.083 77 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 77 L C 2.409 179.345 176.870 0.109 0.000 1.083 77 L CA 1.907 56.785 54.840 0.064 0.000 0.752 77 L CB -0.636 41.451 42.059 0.047 0.000 0.899 77 L HN 0.392 nan 8.230 nan 0.000 0.433 78 D N -0.228 120.254 120.400 0.137 0.000 2.117 78 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 78 D C 2.142 178.569 176.300 0.212 0.000 0.982 78 D CA 1.031 55.166 54.000 0.224 0.000 0.828 78 D CB 0.142 41.064 40.800 0.204 0.000 0.967 78 D HN 0.023 nan 8.370 nan 0.000 0.464 79 V N -0.053 119.947 119.914 0.143 0.000 2.358 79 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 79 V C 2.698 178.777 176.094 -0.025 0.000 1.047 79 V CA 1.145 63.510 62.300 0.110 0.000 1.035 79 V CB -0.390 31.469 31.823 0.060 0.000 0.658 79 V HN 0.114 nan 8.190 nan 0.000 0.452 80 V N 1.014 120.913 119.914 -0.025 0.000 2.343 80 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 80 V C 2.635 178.673 176.094 -0.093 0.000 1.051 80 V CA 2.296 64.561 62.300 -0.059 0.000 1.036 80 V CB -1.338 30.480 31.823 -0.007 0.000 0.654 80 V HN 0.618 nan 8.190 nan 0.000 0.451 81 G N -0.275 108.492 108.800 -0.056 0.000 2.418 81 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 81 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 81 G C 1.610 176.026 174.900 -0.806 0.000 1.158 81 G CA 0.946 45.933 45.100 -0.190 0.000 0.771 81 G HN 0.588 nan 8.290 nan 0.000 0.545 82 G N 0.866 109.231 108.800 -0.724 0.000 2.404 82 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 82 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 82 G C 1.804 176.484 174.900 -0.366 0.000 1.174 82 G CA 0.692 45.381 45.100 -0.685 0.000 0.780 82 G HN 0.413 nan 8.290 nan 0.000 0.537 83 L N 0.497 121.525 121.223 -0.324 0.000 2.141 83 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 83 L C 3.152 180.042 176.870 0.033 0.000 1.094 83 L CA 1.379 56.057 54.840 -0.271 0.000 0.763 83 L CB -0.603 41.090 42.059 -0.610 0.000 0.908 83 L HN 0.171 nan 8.230 nan 0.000 0.437 84 T N -0.182 114.335 114.554 -0.061 0.000 2.777 84 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 84 T C 2.043 176.728 174.700 -0.025 0.000 1.040 84 T CA 1.265 63.361 62.100 -0.007 0.000 1.141 84 T CB -0.185 68.658 68.868 -0.042 0.000 0.868 84 T HN 0.437 nan 8.240 nan 0.000 0.444 85 A N 1.013 123.763 122.820 -0.118 0.000 1.877 85 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 85 A C 2.013 179.615 177.584 0.031 0.000 1.186 85 A CA 1.318 53.319 52.037 -0.060 0.000 0.620 85 A CB -0.982 17.923 19.000 -0.159 0.000 0.822 85 A HN 0.458 nan 8.150 nan 0.000 0.443 86 F N 0.838 120.732 119.950 -0.094 0.000 2.186 86 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 86 F C 2.511 178.275 175.800 -0.060 0.000 1.090 86 F CA 0.881 58.843 58.000 -0.064 0.000 1.307 86 F CB -0.379 38.589 39.000 -0.054 0.000 1.019 86 F HN 0.245 nan 8.300 nan 0.000 0.489 87 A N -0.012 122.808 122.820 -0.000 0.000 1.930 87 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 87 A C 2.485 179.970 177.584 -0.167 0.000 1.175 87 A CA 1.510 53.451 52.037 -0.159 0.000 0.627 87 A CB -1.730 17.201 19.000 -0.115 0.000 0.815 87 A HN 0.455 nan 8.150 nan 0.000 0.443 88 G N -0.411 108.335 108.800 -0.089 0.000 2.443 88 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 88 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 88 G C 1.441 176.309 174.900 -0.053 0.000 1.131 88 G CA 1.187 46.254 45.100 -0.054 0.000 0.775 88 G HN 0.502 nan 8.290 nan 0.000 0.547 89 L N 0.646 121.793 121.223 -0.127 0.000 2.068 89 L HA 0.138 4.478 4.340 -0.000 0.000 0.204 89 L C 2.804 179.595 176.870 -0.131 0.000 1.076 89 L CA 1.279 56.055 54.840 -0.108 0.000 0.753 89 L CB -0.556 41.363 42.059 -0.233 0.000 0.910 89 L HN 0.028 nan 8.230 nan 0.000 0.439 90 V N 0.553 120.196 119.914 -0.451 0.000 2.392 90 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 90 V C 2.660 178.753 176.094 -0.002 0.000 1.059 90 V CA 1.665 63.689 62.300 -0.461 0.000 1.051 90 V CB -1.322 30.168 31.823 -0.554 0.000 0.658 90 V HN 0.607 nan 8.190 nan 0.000 0.455 91 A N 0.114 122.924 122.820 -0.016 0.000 2.208 91 A HA -0.016 4.304 4.320 -0.000 0.000 0.209 91 A C 2.301 179.935 177.584 0.083 0.000 1.161 91 A CA 1.075 53.131 52.037 0.032 0.000 0.782 91 A CB -0.365 18.618 19.000 -0.028 0.000 0.816 91 A HN 0.651 nan 8.150 nan 0.000 0.477 92 S N -0.899 114.894 115.700 0.154 0.000 2.527 92 S HA 0.212 4.682 4.470 -0.000 0.000 0.222 92 S C 0.798 175.408 174.600 0.017 0.000 0.985 92 S CA -0.126 58.134 58.200 0.100 0.000 0.921 92 S CB 0.069 63.340 63.200 0.120 0.000 0.772 92 S HN 0.536 nan 8.310 nan 0.000 0.529 93 R N -0.639 119.870 120.500 0.014 0.000 2.799 93 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 93 R C -0.862 175.282 176.300 -0.261 0.000 1.010 93 R CA -0.552 55.325 56.100 -0.372 0.000 0.916 93 R CB 1.196 30.818 30.300 -1.130 0.000 1.228 93 R HN 0.001 nan 8.270 nan 0.000 0.469 94 D N 0.018 120.257 120.400 -0.268 0.000 2.454 94 D HA 0.006 4.646 4.640 -0.000 0.000 0.219 94 D C -0.074 176.153 176.300 -0.123 0.000 1.081 94 D CA 0.720 54.651 54.000 -0.114 0.000 0.867 94 D CB 0.494 41.247 40.800 -0.079 0.000 1.054 94 D HN 0.496 nan 8.370 nan 0.000 0.500 95 D N 0.102 120.349 120.400 -0.255 0.000 2.371 95 D HA -0.046 4.594 4.640 -0.000 0.000 0.234 95 D C 0.042 176.288 176.300 -0.091 0.000 1.049 95 D CA 0.055 53.947 54.000 -0.181 0.000 0.907 95 D CB -0.331 40.331 40.800 -0.230 0.000 0.891 95 D HN 0.243 nan 8.370 nan 0.000 0.531 96 W N 2.106 123.391 121.300 -0.025 0.000 2.397 96 W HA 0.062 4.722 4.660 -0.000 0.000 0.327 96 W C 1.124 177.637 176.519 -0.011 0.000 1.421 96 W CA -0.580 56.751 57.345 -0.023 0.000 1.288 96 W CB 0.361 29.795 29.460 -0.043 0.000 1.312 96 W HN -0.143 nan 8.180 nan 0.000 0.559 97 T N 0.885 115.621 114.554 0.302 0.000 2.929 97 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 97 T C 0.933 175.716 174.700 0.139 0.000 1.014 97 T CA -0.804 61.395 62.100 0.166 0.000 1.051 97 T CB 1.399 70.340 68.868 0.121 0.000 1.028 97 T HN 0.254 nan 8.240 nan 0.000 0.485 98 I N 1.987 122.611 120.570 0.090 0.000 2.091 98 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 98 I C 2.696 178.848 176.117 0.057 0.000 1.046 98 I CA 2.395 63.732 61.300 0.062 0.000 1.306 98 I CB -0.870 37.158 38.000 0.048 0.000 1.018 98 I HN 0.967 nan 8.210 nan 0.000 0.404 99 E N 0.701 120.937 120.200 0.060 0.000 2.208 99 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 99 E C 2.046 178.687 176.600 0.069 0.000 0.988 99 E CA 1.202 57.635 56.400 0.055 0.000 0.828 99 E CB -0.598 29.131 29.700 0.049 0.000 0.763 99 E HN 0.676 nan 8.360 nan 0.000 0.478 100 E N 0.878 121.139 120.200 0.102 0.000 2.153 100 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 100 E C 1.978 178.621 176.600 0.072 0.000 0.988 100 E CA 0.782 57.273 56.400 0.151 0.000 0.811 100 E CB 0.071 29.934 29.700 0.273 0.000 0.746 100 E HN 0.387 nan 8.360 nan 0.000 0.466 101 L N 0.018 121.230 121.223 -0.020 0.000 2.354 101 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 101 L C 2.352 179.251 176.870 0.049 0.000 1.091 101 L CA 0.329 55.068 54.840 -0.168 0.000 0.828 101 L CB 0.003 41.886 42.059 -0.294 0.000 0.973 101 L HN 0.119 nan 8.230 nan 0.000 0.461 102 Q N -0.383 119.450 119.800 0.054 0.000 2.230 102 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 102 Q C 1.985 178.012 176.000 0.045 0.000 0.963 102 Q CA 1.054 56.891 55.803 0.056 0.000 0.866 102 Q CB 0.086 28.846 28.738 0.037 0.000 0.931 102 Q HN 0.560 nan 8.270 nan 0.000 0.452 103 Q N -0.203 119.627 119.800 0.050 0.000 2.172 103 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 103 Q C 2.025 178.062 176.000 0.063 0.000 0.964 103 Q CA 0.508 56.342 55.803 0.051 0.000 0.855 103 Q CB 0.196 28.970 28.738 0.060 0.000 0.918 103 Q HN 0.171 nan 8.270 nan 0.000 0.444 104 R N 0.500 121.048 120.500 0.079 0.000 2.075 104 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 104 R C 2.220 178.617 176.300 0.162 0.000 1.126 104 R CA 0.755 56.928 56.100 0.122 0.000 0.963 104 R CB -0.752 29.590 30.300 0.069 0.000 0.858 104 R HN 0.223 nan 8.270 nan 0.000 0.435 105 L N 1.881 123.176 121.223 0.121 0.000 2.187 105 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 105 L C 2.097 178.919 176.870 -0.081 0.000 1.100 105 L CA 1.697 56.436 54.840 -0.169 0.000 0.765 105 L CB -0.327 41.546 42.059 -0.310 0.000 0.904 105 L HN 0.082 nan 8.230 nan 0.000 0.437 106 Q N -1.181 118.611 119.800 -0.014 0.000 2.224 106 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 106 Q C 1.952 177.961 176.000 0.015 0.000 0.970 106 Q CA 1.788 57.587 55.803 -0.005 0.000 0.865 106 Q CB -0.332 28.409 28.738 0.006 0.000 0.922 106 Q HN 0.525 nan 8.270 nan 0.000 0.445 107 T N 0.858 115.437 114.554 0.040 0.000 3.067 107 T HA 0.045 4.395 4.350 -0.000 0.000 0.257 107 T C 0.711 175.457 174.700 0.077 0.000 1.105 107 T CA -0.345 61.790 62.100 0.059 0.000 1.104 107 T CB -0.058 68.856 68.868 0.075 0.000 0.925 107 T HN 0.058 nan 8.240 nan 0.000 0.498 108 L N 2.371 123.640 121.223 0.076 0.000 2.601 108 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 108 L C 0.447 177.391 176.870 0.123 0.000 1.219 108 L CA 0.756 55.661 54.840 0.107 0.000 0.915 108 L CB -0.400 41.681 42.059 0.035 0.000 1.160 108 L HN 0.222 nan 8.230 nan 0.000 0.494 109 G N 2.505 111.417 108.800 0.188 0.000 2.601 109 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 109 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 109 G C -1.285 173.758 174.900 0.239 0.000 1.456 109 G CA -0.597 44.613 45.100 0.183 0.000 0.804 109 G HN 0.534 nan 8.290 nan 0.000 0.499 110 T N 1.506 116.151 114.554 0.153 0.000 2.806 110 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 110 T C 1.369 176.004 174.700 -0.107 0.000 0.966 110 T CA -0.216 61.836 62.100 -0.079 0.000 1.060 110 T CB 1.504 70.336 68.868 -0.060 0.000 0.927 110 T HN 0.363 nan 8.240 nan 0.000 0.485 111 I N 1.537 121.998 120.570 -0.182 0.000 2.499 111 I HA 0.144 4.314 4.170 -0.000 0.000 0.243 111 I C 0.830 176.880 176.117 -0.112 0.000 1.085 111 I CA 0.469 61.707 61.300 -0.102 0.000 1.422 111 I CB 0.204 38.157 38.000 -0.079 0.000 1.165 111 I HN 0.716 nan 8.210 nan 0.000 0.440 115 V N 3.710 123.600 119.914 -0.040 0.000 2.495 115 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 115 V C -0.595 175.374 176.094 -0.209 0.000 1.031 115 V CA -0.631 61.569 62.300 -0.167 0.000 0.871 115 V CB 1.911 33.552 31.823 -0.303 0.000 0.988 115 V HN 0.662 nan 8.190 nan 0.000 0.432 116 D N 3.539 123.816 120.400 -0.206 0.000 2.414 116 D HA 0.312 4.952 4.640 -0.000 0.000 0.232 116 D C -1.030 175.117 176.300 -0.255 0.000 1.070 116 D CA -0.173 53.753 54.000 -0.124 0.000 0.839 116 D CB 1.606 42.407 40.800 0.003 0.000 1.079 116 D HN 0.461 nan 8.370 nan 0.000 0.521 117 Y N 2.311 122.593 120.300 -0.029 0.000 2.504 117 Y HA 0.105 4.655 4.550 -0.000 0.000 0.351 117 Y C 1.649 177.502 175.900 -0.079 0.000 0.988 117 Y CA -0.379 57.689 58.100 -0.054 0.000 1.239 117 Y CB 0.711 39.145 38.460 -0.043 0.000 1.128 117 Y HN 0.299 nan 8.280 nan 0.000 0.525 118 L N 3.490 124.687 121.223 -0.043 0.000 2.095 118 L HA 0.109 4.449 4.340 -0.000 0.000 0.204 118 L C 0.703 177.562 176.870 -0.019 0.000 1.080 118 L CA 0.879 55.666 54.840 -0.088 0.000 0.759 118 L CB -0.133 41.774 42.059 -0.252 0.000 0.914 118 L HN 0.548 nan 8.230 nan 0.000 0.439 119 R N -1.726 118.780 120.500 0.011 0.000 2.712 119 R HA 0.433 4.773 4.340 -0.000 0.000 0.272 119 R C -2.983 173.345 176.300 0.047 0.000 1.032 119 R CA -1.751 54.364 56.100 0.026 0.000 0.874 119 R CB -0.220 30.092 30.300 0.020 0.000 1.256 119 R HN -0.336 nan 8.270 nan 0.000 0.468 120 P HA -0.006 nan 4.420 nan 0.000 0.261 120 P C 0.110 177.454 177.300 0.074 0.000 1.165 120 P CA 0.473 63.598 63.100 0.041 0.000 0.759 120 P CB 0.363 32.086 31.700 0.037 0.000 0.772 121 G N 4.119 112.951 108.800 0.053 0.000 3.008 121 G HA2 0.078 4.037 3.960 -0.000 0.000 0.272 121 G HA3 0.078 4.037 3.960 -0.000 0.000 0.272 121 G C 0.100 175.140 174.900 0.233 0.000 0.764 121 G CA -0.410 44.729 45.100 0.065 0.000 2.029 121 G HN 0.380 nan 8.290 nan 0.000 0.587 122 R N 0.435 121.108 120.500 0.288 0.000 2.540 122 R HA 0.767 5.107 4.340 -0.000 0.000 0.287 122 R C 0.245 176.709 176.300 0.273 0.000 0.980 122 R CA -0.049 56.211 56.100 0.267 0.000 0.966 122 R CB 1.942 32.319 30.300 0.129 0.000 1.106 122 R HN 0.535 nan 8.270 nan 0.000 0.480 123 G N 0.562 109.414 108.800 0.086 0.000 2.350 123 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.304 123 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.304 123 G C -0.483 174.193 174.900 -0.373 0.000 1.421 123 G CA -0.700 44.215 45.100 -0.307 0.000 0.934 123 G HN 0.549 nan 8.290 nan 0.000 0.632 124 Q N -1.031 118.540 119.800 -0.381 0.000 2.304 124 Q HA 0.388 4.728 4.340 -0.000 0.000 0.204 124 Q C 0.643 176.464 176.000 -0.298 0.000 0.936 124 Q CA 0.830 56.489 55.803 -0.239 0.000 0.878 124 Q CB 0.963 29.613 28.738 -0.146 0.000 0.983 124 Q HN 0.520 nan 8.270 nan 0.000 0.516 125 I N 0.759 121.069 120.570 -0.434 0.000 2.499 125 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 125 I C -1.311 174.507 176.117 -0.498 0.000 1.048 125 I CA -0.786 60.319 61.300 -0.326 0.000 1.062 125 I CB 1.669 39.573 38.000 -0.160 0.000 1.238 125 I HN -0.077 nan 8.210 nan 0.000 0.426 126 F N 3.359 123.274 119.950 -0.058 0.000 2.420 126 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 126 F C 0.494 176.198 175.800 -0.160 0.000 1.113 126 F CA -0.422 57.518 58.000 -0.099 0.000 1.059 126 F CB 1.997 40.962 39.000 -0.059 0.000 1.128 126 F HN 0.243 nan 8.300 nan 0.000 0.475 127 T N 1.797 116.248 114.554 -0.172 0.000 2.841 127 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 127 T C -0.135 174.393 174.700 -0.288 0.000 1.000 127 T CA -0.930 61.003 62.100 -0.277 0.000 0.977 127 T CB 1.712 70.350 68.868 -0.384 0.000 0.979 127 T HN 0.828 nan 8.240 nan 0.000 0.446 128 G N 1.433 110.181 108.800 -0.086 0.000 2.566 128 G HA2 0.695 4.655 3.960 -0.000 0.000 0.311 128 G HA3 0.695 4.655 3.960 -0.000 0.000 0.311 128 G C -0.516 174.414 174.900 0.051 0.000 1.322 128 G CA -0.716 44.387 45.100 0.005 0.000 0.969 128 G HN 0.864 nan 8.290 nan 0.000 0.490 129 T N -1.323 113.291 114.554 0.100 0.000 2.865 129 T HA 0.911 5.261 4.350 -0.000 0.000 0.294 129 T C 0.103 174.841 174.700 0.063 0.000 1.119 129 T CA -0.223 61.930 62.100 0.087 0.000 1.007 129 T CB 2.154 71.094 68.868 0.121 0.000 1.225 129 T HN 1.574 nan 8.240 nan 0.000 0.515 130 G N -0.186 108.638 108.800 0.040 0.000 2.663 130 G HA2 0.741 4.701 3.960 -0.000 0.000 0.299 130 G HA3 0.741 4.701 3.960 -0.000 0.000 0.299 130 G C -1.104 173.802 174.900 0.009 0.000 1.372 130 G CA -0.327 44.784 45.100 0.019 0.000 0.781 130 G HN 1.724 nan 8.290 nan 0.000 0.491 131 S N -1.970 113.730 115.700 0.000 0.000 2.567 131 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 131 S C -1.314 173.289 174.600 0.005 0.000 1.152 131 S CA -0.692 57.507 58.200 -0.002 0.000 0.835 131 S CB 1.476 64.668 63.200 -0.014 0.000 1.115 131 S HN 1.072 nan 8.310 nan 0.000 0.459 132 V N 2.713 122.631 119.914 0.007 0.000 2.461 132 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 132 V C 1.174 177.276 176.094 0.014 0.000 1.047 132 V CA -0.333 61.978 62.300 0.019 0.000 0.955 132 V CB 0.548 32.381 31.823 0.017 0.000 0.988 132 V HN 0.908 nan 8.190 nan 0.000 0.471 133 I N 1.820 122.403 120.570 0.021 0.000 3.941 133 I HA 0.449 4.619 4.170 -0.000 0.000 0.321 133 I C 0.885 177.012 176.117 0.017 0.000 1.284 133 I CA 0.233 61.539 61.300 0.011 0.000 1.226 133 I CB 0.253 38.255 38.000 0.003 0.000 1.045 133 I HN 0.556 nan 8.210 nan 0.000 0.420 134 R N 2.035 122.553 120.500 0.030 0.000 2.605 134 R HA 0.683 5.023 4.340 -0.000 0.000 0.291 134 R C -1.545 174.781 176.300 0.043 0.000 1.226 134 R CA -0.339 55.780 56.100 0.032 0.000 0.981 134 R CB 1.570 31.890 30.300 0.033 0.000 1.215 134 R HN 0.201 nan 8.270 nan 0.000 0.428 135 A N 2.460 125.301 122.820 0.036 0.000 2.301 135 A HA 0.820 5.140 4.320 -0.000 0.000 0.312 135 A C -0.221 177.391 177.584 0.047 0.000 1.182 135 A CA -0.113 51.950 52.037 0.042 0.000 0.826 135 A CB 1.454 20.473 19.000 0.031 0.000 1.134 135 A HN 0.847 nan 8.150 nan 0.000 0.501 136 G N -0.083 108.754 108.800 0.061 0.000 2.695 136 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 136 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 136 G C 0.083 175.033 174.900 0.082 0.000 1.410 136 G CA -0.344 44.794 45.100 0.063 0.000 0.844 136 G HN 0.596 nan 8.290 nan 0.000 0.478 137 N N -0.913 117.835 118.700 0.080 0.000 2.424 137 N HA -0.025 4.715 4.740 -0.000 0.000 0.178 137 N C 1.938 177.514 175.510 0.110 0.000 1.060 137 N CA 1.061 54.176 53.050 0.107 0.000 0.901 137 N CB 0.267 38.806 38.487 0.085 0.000 0.979 137 N HN 0.458 nan 8.380 nan 0.000 0.451 138 R N -1.257 119.297 120.500 0.090 0.000 2.573 138 R HA 0.270 4.610 4.340 -0.000 0.000 0.224 138 R C -0.731 175.623 176.300 0.090 0.000 0.904 138 R CA 0.262 56.416 56.100 0.089 0.000 0.995 138 R CB 0.391 30.733 30.300 0.071 0.000 1.430 138 R HN -0.015 nan 8.270 nan 0.000 0.631 139 V N 1.616 121.581 119.914 0.085 0.000 2.686 139 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 139 V C -0.848 175.303 176.094 0.096 0.000 1.065 139 V CA -0.665 61.689 62.300 0.090 0.000 0.894 139 V CB 2.183 34.044 31.823 0.063 0.000 1.004 139 V HN 0.233 nan 8.190 nan 0.000 0.424 140 S N 2.642 118.421 115.700 0.131 0.000 2.526 140 S HA 0.785 5.255 4.470 -0.000 0.000 0.293 140 S C -0.699 174.003 174.600 0.170 0.000 1.092 140 S CA -0.613 57.667 58.200 0.133 0.000 0.980 140 S CB 2.174 65.453 63.200 0.133 0.000 1.048 140 S HN 0.470 nan 8.310 nan 0.000 0.483 141 V N 1.878 121.867 119.914 0.125 0.000 2.513 141 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 141 V C -0.326 175.846 176.094 0.130 0.000 1.035 141 V CA -0.539 61.835 62.300 0.123 0.000 0.889 141 V CB 1.137 32.998 31.823 0.062 0.000 0.988 141 V HN 1.051 nan 8.190 nan 0.000 0.440 142 C N 4.079 123.483 119.300 0.174 0.000 2.889 142 C HA 0.718 5.178 4.460 -0.000 0.000 0.307 142 C C 0.247 175.293 174.990 0.093 0.000 1.251 142 C CA -0.962 58.133 59.018 0.129 0.000 1.593 142 C CB 2.209 30.037 27.740 0.147 0.000 2.104 142 C HN 0.925 nan 8.230 nan 0.000 0.476 146 L N 5.889 127.282 121.223 0.283 0.000 2.362 146 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 146 L C -0.746 176.309 176.870 0.309 0.000 0.998 146 L CA -0.286 54.671 54.840 0.195 0.000 0.820 146 L CB 1.114 43.232 42.059 0.099 0.000 1.270 146 L HN 0.665 nan 8.230 nan 0.000 0.415 147 H N 1.385 120.609 119.070 0.256 0.000 2.949 147 H HA 0.607 5.162 4.556 -0.000 0.000 0.356 147 H C -1.230 174.219 175.328 0.202 0.000 1.212 147 H CA -1.003 55.172 56.048 0.212 0.000 1.136 147 H CB 1.348 31.184 29.762 0.125 0.000 1.869 147 H HN 0.614 nan 8.280 nan 0.000 0.556 148 N N -0.321 118.508 118.700 0.214 0.000 2.538 148 N HA -0.051 4.689 4.740 -0.000 0.000 0.292 148 N C 0.993 176.502 175.510 -0.003 0.000 1.262 148 N CA -0.318 52.686 53.050 -0.077 0.000 0.976 148 N CB 0.514 38.890 38.487 -0.184 0.000 1.161 148 N HN 0.770 nan 8.380 nan 0.000 0.598 149 E N -0.694 119.423 120.200 -0.137 0.000 2.333 149 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 149 E C 0.465 177.058 176.600 -0.011 0.000 1.007 149 E CA 1.326 57.694 56.400 -0.053 0.000 0.845 149 E CB -0.412 29.225 29.700 -0.105 0.000 0.766 149 E HN 0.763 nan 8.360 nan 0.000 0.507 150 Q N -0.226 119.561 119.800 -0.021 0.000 2.360 150 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 150 Q C 0.893 176.869 176.000 -0.040 0.000 0.915 150 Q CA 0.441 56.227 55.803 -0.028 0.000 0.943 150 Q CB 0.683 29.401 28.738 -0.034 0.000 1.064 150 Q HN 0.535 nan 8.270 nan 0.000 0.511 151 G N 1.065 109.858 108.800 -0.011 0.000 2.194 151 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 151 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 151 G C 0.307 175.068 174.900 -0.231 0.000 0.987 151 G CA 0.167 45.174 45.100 -0.154 0.000 0.635 151 G HN 0.301 nan 8.290 nan 0.000 0.520 152 T N 3.333 117.829 114.554 -0.096 0.000 2.829 152 T HA 0.342 4.692 4.350 -0.000 0.000 0.293 152 T C 0.354 175.039 174.700 -0.024 0.000 0.970 152 T CA -0.039 62.004 62.100 -0.096 0.000 1.168 152 T CB 0.322 69.188 68.868 -0.004 0.000 0.911 152 T HN 0.314 nan 8.240 nan 0.000 0.535 153 H N 3.704 122.834 119.070 0.100 0.000 2.929 153 H HA 0.096 4.652 4.556 -0.000 0.000 0.317 153 H C 0.864 176.197 175.328 0.008 0.000 1.031 153 H CA -0.615 55.487 56.048 0.089 0.000 1.466 153 H CB 0.713 30.484 29.762 0.016 0.000 1.482 153 H HN 0.427 nan 8.280 nan 0.000 0.561 154 I N 0.943 121.613 120.570 0.167 0.000 2.729 154 I HA 0.176 4.346 4.170 -0.000 0.000 0.256 154 I C 1.162 177.259 176.117 -0.034 0.000 1.115 154 I CA 0.521 61.872 61.300 0.085 0.000 1.446 154 I CB -0.343 37.737 38.000 0.133 0.000 1.176 154 I HN 0.513 nan 8.210 nan 0.000 0.446 155 A N -0.110 122.671 122.820 -0.066 0.000 2.612 155 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 155 A C -1.592 175.977 177.584 -0.025 0.000 1.075 155 A CA -0.363 51.568 52.037 -0.177 0.000 0.680 155 A CB 1.331 20.202 19.000 -0.215 0.000 1.279 155 A HN -0.050 nan 8.150 nan 0.000 0.411 156 F N 0.032 119.925 119.950 -0.095 0.000 2.538 156 F HA 0.843 5.370 4.527 -0.000 0.000 0.325 156 F C 0.836 176.577 175.800 -0.097 0.000 1.066 156 F CA -0.860 57.093 58.000 -0.077 0.000 0.946 156 F CB 2.379 41.335 39.000 -0.074 0.000 1.199 156 F HN 0.916 nan 8.300 nan 0.000 0.473 157 G N -0.189 108.697 108.800 0.143 0.000 2.680 157 G HA2 0.641 4.601 3.960 -0.000 0.000 0.290 157 G HA3 0.641 4.601 3.960 -0.000 0.000 0.290 157 G C -1.775 173.154 174.900 0.048 0.000 1.355 157 G CA -0.790 44.345 45.100 0.059 0.000 0.903 157 G HN 0.528 nan 8.290 nan 0.000 0.474 158 T N -0.438 114.141 114.554 0.041 0.000 3.109 158 T HA 0.667 5.017 4.350 -0.000 0.000 0.311 158 T C -0.125 174.597 174.700 0.038 0.000 1.011 158 T CA -0.290 61.835 62.100 0.040 0.000 1.026 158 T CB 1.659 70.537 68.868 0.018 0.000 1.047 158 T HN 1.019 nan 8.240 nan 0.000 0.448 159 G N 1.247 110.099 108.800 0.088 0.000 2.524 159 G HA2 0.624 4.584 3.960 -0.000 0.000 0.310 159 G HA3 0.624 4.584 3.960 -0.000 0.000 0.310 159 G C -0.873 173.952 174.900 -0.125 0.000 1.279 159 G CA -0.602 44.465 45.100 -0.055 0.000 0.974 159 G HN 0.573 nan 8.290 nan 0.000 0.484 160 T N 1.658 115.998 114.554 -0.357 0.000 2.758 160 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 160 T C -0.964 173.490 174.700 -0.411 0.000 0.981 160 T CA 0.086 62.065 62.100 -0.202 0.000 0.965 160 T CB 0.459 69.259 68.868 -0.114 0.000 0.927 160 T HN 0.377 nan 8.240 nan 0.000 0.448 164 G N 0.000 108.871 108.800 0.118 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 0.109 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925