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 1uug_1_C DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APHPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQRG ETPIDWMPVL P 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.798 176.870 -0.120 0.000 1.165 5 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 5 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 6 T N -5.937 108.560 114.554 -0.095 0.000 2.901 6 T HA 0.611 nan 4.350 nan 0.000 0.293 6 T C 0.415 175.094 174.700 -0.035 0.000 1.084 6 T CA -0.935 61.116 62.100 -0.082 0.000 1.008 6 T CB 3.262 72.161 68.868 0.053 0.000 1.170 6 T HN -0.418 7.968 8.240 -0.067 -0.187 0.509 7 W N 1.628 122.983 121.300 0.091 0.000 2.338 7 W HA -0.426 nan 4.660 nan 0.000 0.304 7 W C 1.333 177.857 176.519 0.009 0.000 1.212 7 W CA 4.066 61.447 57.345 0.061 0.000 1.264 7 W CB 0.108 29.625 29.460 0.095 0.000 1.142 7 W HN 0.089 8.542 8.180 0.044 -0.247 0.512 8 H N -1.782 117.404 119.070 0.192 0.000 2.387 8 H HA -0.406 nan 4.556 nan 0.000 0.299 8 H C 1.375 176.722 175.328 0.032 0.000 1.099 8 H CA 3.682 59.775 56.048 0.075 0.000 1.315 8 H CB -0.071 29.723 29.762 0.053 0.000 1.380 8 H HN 0.040 8.545 8.280 0.391 0.010 0.513 9 D N -1.728 118.659 120.400 -0.021 0.000 2.084 9 D HA -0.166 nan 4.640 nan 0.000 0.196 9 D C 2.637 178.864 176.300 -0.122 0.000 0.985 9 D CA 2.738 56.680 54.000 -0.097 0.000 0.826 9 D CB 0.220 40.992 40.800 -0.046 0.000 0.978 9 D HN -0.582 7.726 8.370 0.096 0.120 0.456 10 V N -4.465 115.413 119.914 -0.061 0.000 2.871 10 V HA -0.013 nan 4.120 nan 0.000 0.256 10 V C 1.203 177.307 176.094 0.016 0.000 1.082 10 V CA 2.354 64.644 62.300 -0.017 0.000 1.105 10 V CB -0.422 31.427 31.823 0.042 0.000 0.713 10 V HN -0.679 7.495 8.190 -0.026 0.000 0.473 11 L N -2.492 118.728 121.223 -0.005 0.000 2.607 11 L HA 0.252 nan 4.340 nan 0.000 0.228 11 L C 1.053 177.829 176.870 -0.157 0.000 1.123 11 L CA -0.320 54.486 54.840 -0.056 0.000 0.890 11 L CB -0.466 41.560 42.059 -0.055 0.000 1.103 11 L HN 0.144 8.375 8.230 0.002 0.000 0.468 12 A N 0.392 123.090 122.820 -0.203 0.000 1.903 12 A HA -0.367 nan 4.320 nan 0.000 0.219 12 A C 1.099 178.588 177.584 -0.158 0.000 1.191 12 A CA 3.318 55.210 52.037 -0.242 0.000 0.638 12 A CB -0.837 17.998 19.000 -0.275 0.000 0.823 12 A HN -0.461 7.510 8.150 -0.198 0.060 0.451 13 E N -1.267 118.867 120.200 -0.110 0.000 2.072 13 E HA -0.266 nan 4.350 nan 0.000 0.190 13 E C 2.428 178.976 176.600 -0.087 0.000 0.982 13 E CA 2.641 58.998 56.400 -0.073 0.000 0.803 13 E CB -0.277 29.403 29.700 -0.032 0.000 0.755 13 E HN 0.023 8.324 8.360 -0.098 0.000 0.453 14 E N -0.280 119.858 120.200 -0.103 0.000 2.097 14 E HA -0.301 nan 4.350 nan 0.000 0.196 14 E C 2.593 178.966 176.600 -0.379 0.000 1.000 14 E CA 2.729 59.044 56.400 -0.142 0.000 0.804 14 E CB -0.532 29.112 29.700 -0.093 0.000 0.740 14 E HN 0.203 8.513 8.360 -0.083 0.000 0.454 15 K N -1.734 118.395 120.400 -0.452 0.000 2.520 15 K HA -0.243 nan 4.320 nan 0.000 0.197 15 K C 1.672 178.184 176.600 -0.147 0.000 1.043 15 K CA 2.080 58.075 56.287 -0.486 0.000 0.944 15 K CB -0.330 31.980 32.500 -0.318 0.000 0.770 15 K HN -0.460 7.578 8.250 -0.338 0.008 0.480 16 Q N -3.631 116.101 119.800 -0.114 0.000 2.217 16 Q HA 0.015 nan 4.340 nan 0.000 0.217 16 Q C -0.440 175.545 176.000 -0.026 0.000 0.844 16 Q CA -0.446 55.331 55.803 -0.043 0.000 0.957 16 Q CB 1.372 30.088 28.738 -0.038 0.000 1.127 16 Q HN -0.411 7.577 8.270 -0.141 0.198 0.503 17 Q N 1.475 121.249 119.800 -0.044 0.000 2.337 17 Q HA 0.170 nan 4.340 nan 0.000 0.270 17 Q C -0.862 175.116 176.000 -0.037 0.000 1.002 17 Q CA -1.596 54.204 55.803 -0.005 0.000 0.888 17 Q CB -0.901 27.856 28.738 0.030 0.000 1.222 17 Q HN -0.417 7.682 8.270 -0.094 0.114 0.400 18 P HA -0.258 nan 4.420 nan 0.000 0.216 18 P C 0.400 177.687 177.300 -0.021 0.000 1.157 18 P CA 3.080 66.181 63.100 0.002 0.000 0.880 18 P CB -0.199 31.524 31.700 0.038 0.000 0.791 19 Y N -4.132 116.171 120.300 0.006 0.000 2.224 19 Y HA -0.327 nan 4.550 nan 0.000 0.289 19 Y C 1.372 177.238 175.900 -0.056 0.000 1.146 19 Y CA 1.723 59.809 58.100 -0.025 0.000 1.182 19 Y CB -0.869 37.595 38.460 0.007 0.000 0.983 19 Y HN -0.112 8.313 8.280 0.242 0.000 0.524 20 F N 0.662 119.929 119.950 -1.139 0.000 2.128 20 F HA -0.268 nan 4.527 nan 0.000 0.295 20 F C 1.158 176.648 175.800 -0.517 0.000 1.100 20 F CA 3.167 60.594 58.000 -0.955 0.000 1.260 20 F CB 0.413 38.888 39.000 -0.875 0.000 1.009 20 F HN -0.890 6.795 8.300 -0.842 0.110 0.476 21 L N -1.548 119.494 121.223 -0.302 0.000 2.083 21 L HA -0.461 nan 4.340 nan 0.000 0.209 21 L C 2.168 178.850 176.870 -0.314 0.000 1.083 21 L CA 2.804 57.486 54.840 -0.264 0.000 0.752 21 L CB -1.111 40.881 42.059 -0.113 0.000 0.899 21 L HN 0.036 8.166 8.230 -0.166 0.000 0.433 22 N N -1.209 117.325 118.700 -0.278 0.000 2.396 22 N HA -0.226 nan 4.740 nan 0.000 0.180 22 N C 2.214 177.524 175.510 -0.335 0.000 1.028 22 N CA 3.258 56.164 53.050 -0.239 0.000 0.893 22 N CB 0.004 38.404 38.487 -0.145 0.000 0.967 22 N HN 0.205 8.430 8.380 -0.244 0.009 0.440 23 T N 4.291 118.540 114.554 -0.508 0.000 2.812 23 T HA -0.174 nan 4.350 nan 0.000 0.264 23 T C 1.785 176.089 174.700 -0.661 0.000 1.042 23 T CA 4.511 66.199 62.100 -0.687 0.000 1.140 23 T CB -0.324 67.906 68.868 -1.063 0.000 0.870 23 T HN -0.562 7.240 8.240 -0.555 0.106 0.445 24 L N 0.326 121.153 121.223 -0.660 0.000 2.083 24 L HA -0.279 nan 4.340 nan 0.000 0.209 24 L C 1.794 178.513 176.870 -0.252 0.000 1.083 24 L CA 3.131 57.723 54.840 -0.413 0.000 0.752 24 L CB -0.775 41.053 42.059 -0.385 0.000 0.899 24 L HN -0.468 7.286 8.230 -0.793 0.000 0.433 25 Q N -1.480 118.170 119.800 -0.250 0.000 2.050 25 Q HA -0.325 nan 4.340 nan 0.000 0.202 25 Q C 2.407 178.315 176.000 -0.152 0.000 0.980 25 Q CA 3.193 58.896 55.803 -0.167 0.000 0.840 25 Q CB -0.654 27.994 28.738 -0.151 0.000 0.898 25 Q HN -0.219 7.782 8.270 -0.305 0.086 0.424 26 T N 2.386 116.822 114.554 -0.196 0.000 2.788 26 T HA -0.248 nan 4.350 nan 0.000 0.268 26 T C 1.988 176.594 174.700 -0.158 0.000 1.044 26 T CA 4.437 66.430 62.100 -0.179 0.000 1.139 26 T CB -0.373 68.360 68.868 -0.224 0.000 0.867 26 T HN -0.377 7.717 8.240 -0.243 0.000 0.454 27 V N 1.625 121.434 119.914 -0.175 0.000 2.307 27 V HA -0.383 nan 4.120 nan 0.000 0.245 27 V C 1.397 177.475 176.094 -0.026 0.000 1.045 27 V CA 4.130 66.386 62.300 -0.074 0.000 1.024 27 V CB -0.961 30.861 31.823 -0.002 0.000 0.651 27 V HN -0.474 7.579 8.190 -0.229 0.000 0.449 28 A N -1.147 121.644 122.820 -0.048 0.000 1.908 28 A HA -0.363 nan 4.320 nan 0.000 0.218 28 A C 2.186 179.752 177.584 -0.030 0.000 1.181 28 A CA 3.526 55.545 52.037 -0.030 0.000 0.627 28 A CB -0.858 18.118 19.000 -0.041 0.000 0.818 28 A HN 0.107 8.208 8.150 -0.081 0.000 0.445 29 S N -1.337 114.336 115.700 -0.045 0.000 2.368 29 S HA -0.341 nan 4.470 nan 0.000 0.225 29 S C 2.525 177.111 174.600 -0.024 0.000 1.030 29 S CA 3.920 62.097 58.200 -0.037 0.000 0.999 29 S CB -0.478 62.693 63.200 -0.049 0.000 0.844 29 S HN 0.184 8.456 8.310 -0.064 0.000 0.459 30 E N 1.438 121.628 120.200 -0.017 0.000 2.072 30 E HA -0.329 nan 4.350 nan 0.000 0.191 30 E C 2.476 179.077 176.600 0.001 0.000 0.985 30 E CA 3.074 59.477 56.400 0.005 0.000 0.801 30 E CB -0.177 29.552 29.700 0.048 0.000 0.750 30 E HN -0.372 7.892 8.360 -0.028 0.079 0.452 31 R N -1.215 119.286 120.500 0.001 0.000 2.073 31 R HA -0.334 nan 4.340 nan 0.000 0.234 31 R C 3.078 179.370 176.300 -0.013 0.000 1.134 31 R CA 3.394 59.487 56.100 -0.010 0.000 0.952 31 R CB -0.248 30.050 30.300 -0.005 0.000 0.850 31 R HN 0.017 8.290 8.270 0.005 0.000 0.433 32 Q N -0.401 119.392 119.800 -0.011 0.000 2.170 32 Q HA -0.214 nan 4.340 nan 0.000 0.203 32 Q C 1.786 177.779 176.000 -0.012 0.000 0.976 32 Q CA 2.654 58.450 55.803 -0.011 0.000 0.858 32 Q CB 0.013 28.743 28.738 -0.013 0.000 0.907 32 Q HN -0.195 8.068 8.270 -0.011 0.000 0.433 33 S N -3.924 111.768 115.700 -0.013 0.000 2.631 33 S HA -0.012 nan 4.470 nan 0.000 0.217 33 S C 0.505 175.097 174.600 -0.013 0.000 0.958 33 S CA 0.368 58.561 58.200 -0.012 0.000 0.920 33 S CB 0.660 63.852 63.200 -0.012 0.000 0.776 33 S HN -0.504 7.674 8.310 -0.013 0.124 0.517 34 G N 0.379 109.169 108.800 -0.016 0.000 2.184 34 G HA2 -0.334 nan 3.960 nan 0.000 0.206 34 G HA3 -0.334 nan 3.960 nan 0.000 0.206 34 G C -1.265 173.617 174.900 -0.030 0.000 0.995 34 G CA -0.050 45.038 45.100 -0.020 0.000 0.651 34 G HN -0.415 7.685 8.290 -0.016 0.180 0.511 35 V N 2.087 121.981 119.914 -0.033 0.000 2.488 35 V HA 0.004 nan 4.120 nan 0.000 0.277 35 V C 0.226 176.266 176.094 -0.090 0.000 1.046 35 V CA 0.508 62.778 62.300 -0.050 0.000 0.986 35 V CB -0.262 31.545 31.823 -0.027 0.000 0.989 35 V HN -0.419 7.757 8.190 -0.024 0.000 0.475 36 T N 8.964 123.434 114.554 -0.140 0.000 2.779 36 T HA 0.162 nan 4.350 nan 0.000 0.296 36 T C -1.309 173.161 174.700 -0.383 0.000 0.938 36 T CA 0.656 62.602 62.100 -0.256 0.000 1.119 36 T CB -0.078 68.622 68.868 -0.281 0.000 0.891 36 T HN 0.336 8.506 8.240 -0.117 0.000 0.526 37 I N 5.022 125.364 120.570 -0.381 0.000 2.509 37 I HA 0.548 nan 4.170 nan 0.000 0.293 37 I C -1.694 174.206 176.117 -0.361 0.000 1.020 37 I CA -1.209 59.901 61.300 -0.316 0.000 1.088 37 I CB 3.218 41.177 38.000 -0.068 0.000 1.267 37 I HN 0.257 8.287 8.210 -0.300 0.000 0.430 38 Y N 4.183 124.483 120.300 -0.001 0.000 2.509 38 Y HA 0.439 nan 4.550 nan 0.000 0.341 38 Y C -2.258 173.622 175.900 -0.033 0.000 1.038 38 Y CA -2.825 55.276 58.100 0.002 0.000 1.089 38 Y CB 1.180 39.653 38.460 0.021 0.000 1.241 38 Y HN 0.383 8.613 8.280 -0.084 0.000 0.468 39 P HA 0.231 nan 4.420 nan 0.000 0.275 39 P C -2.041 175.347 177.300 0.146 0.000 1.270 39 P CA -1.739 61.469 63.100 0.178 0.000 0.791 39 P CB -0.822 30.919 31.700 0.067 0.000 1.089 40 P HA -0.077 nan 4.420 nan 0.000 0.265 40 P C 0.789 178.130 177.300 0.068 0.000 1.187 40 P CA 0.914 64.076 63.100 0.104 0.000 0.766 40 P CB 0.253 32.020 31.700 0.111 0.000 0.820 41 Q N 4.067 123.903 119.800 0.059 0.000 2.217 41 Q HA -0.454 nan 4.340 nan 0.000 0.209 41 Q C 0.868 176.917 176.000 0.081 0.000 0.988 41 Q CA 3.527 59.367 55.803 0.061 0.000 0.878 41 Q CB -0.302 28.474 28.738 0.064 0.000 0.909 41 Q HN 0.684 8.987 8.270 0.055 0.000 0.424 42 K N -6.639 113.813 120.400 0.086 0.000 2.365 42 K HA -0.153 nan 4.320 nan 0.000 0.199 42 K C 0.901 177.561 176.600 0.100 0.000 1.045 42 K CA 1.887 58.235 56.287 0.103 0.000 0.962 42 K CB -0.819 31.739 32.500 0.097 0.000 0.759 42 K HN -0.283 7.986 8.250 0.079 0.029 0.469 43 D N -0.805 119.638 120.400 0.071 0.000 2.327 43 D HA 0.152 nan 4.640 nan 0.000 0.205 43 D C 1.501 177.772 176.300 -0.048 0.000 0.989 43 D CA 1.348 55.371 54.000 0.039 0.000 0.873 43 D CB 1.241 42.085 40.800 0.074 0.000 0.955 43 D HN -0.248 8.003 8.370 0.068 0.159 0.515 44 V N 0.213 120.068 119.914 -0.098 0.000 2.311 44 V HA -0.390 nan 4.120 nan 0.000 0.256 44 V C 0.928 176.740 176.094 -0.471 0.000 1.077 44 V CA 3.877 65.970 62.300 -0.344 0.000 1.067 44 V CB -0.286 31.261 31.823 -0.460 0.000 0.659 44 V HN -0.755 7.412 8.190 -0.038 0.000 0.451 45 F N -5.644 114.320 119.950 0.022 0.000 2.750 45 F HA 0.242 nan 4.527 nan 0.000 0.297 45 F C 0.431 176.235 175.800 0.007 0.000 1.138 45 F CA -1.281 56.803 58.000 0.141 0.000 1.346 45 F CB -0.633 38.495 39.000 0.214 0.000 0.965 45 F HN -0.566 7.794 8.300 0.135 0.020 0.514 46 N N 2.471 121.110 118.700 -0.102 0.000 2.272 46 N HA -0.349 nan 4.740 nan 0.000 0.185 46 N C 1.441 176.615 175.510 -0.561 0.000 1.014 46 N CA 3.199 55.968 53.050 -0.468 0.000 0.870 46 N CB -0.661 37.476 38.487 -0.584 0.000 0.975 46 N HN 0.270 8.503 8.380 -0.128 0.070 0.433 47 A N -0.481 122.094 122.820 -0.408 0.000 1.972 47 A HA -0.214 nan 4.320 nan 0.000 0.219 47 A C 2.144 179.483 177.584 -0.408 0.000 1.169 47 A CA 2.771 54.543 52.037 -0.442 0.000 0.635 47 A CB -0.732 17.908 19.000 -0.599 0.000 0.810 47 A HN -0.267 7.651 8.150 -0.353 0.020 0.446 48 F N -3.384 116.501 119.950 -0.107 0.000 2.270 48 F HA -0.208 nan 4.527 nan 0.000 0.295 48 F C 1.869 177.749 175.800 0.134 0.000 1.087 48 F CA 3.023 60.949 58.000 -0.124 0.000 1.365 48 F CB -0.231 38.563 39.000 -0.343 0.000 1.056 48 F HN -0.650 7.498 8.300 -0.213 0.025 0.506 49 R N -1.434 119.192 120.500 0.209 0.000 2.075 49 R HA -0.271 nan 4.340 nan 0.000 0.232 49 R C 2.122 178.683 176.300 0.434 0.000 1.126 49 R CA 3.039 59.287 56.100 0.246 0.000 0.963 49 R CB 0.045 30.404 30.300 0.099 0.000 0.858 49 R HN -0.794 7.457 8.270 0.098 0.078 0.435 50 F N -5.806 114.251 119.950 0.177 0.000 2.615 50 F HA 0.056 nan 4.527 nan 0.000 0.297 50 F C 0.088 175.984 175.800 0.160 0.000 1.124 50 F CA -0.864 57.225 58.000 0.147 0.000 1.451 50 F CB 0.274 39.341 39.000 0.112 0.000 1.103 50 F HN -0.561 7.748 8.300 0.014 0.000 0.569 51 T N 1.006 115.792 114.554 0.385 0.000 3.008 51 T HA 0.184 nan 4.350 nan 0.000 0.328 51 T C -1.559 173.431 174.700 0.483 0.000 1.020 51 T CA -0.716 61.588 62.100 0.340 0.000 1.043 51 T CB 1.110 70.142 68.868 0.273 0.000 1.010 51 T HN -0.782 7.644 8.240 0.364 0.032 0.466 52 E N 6.582 126.971 120.200 0.315 0.000 2.392 52 E HA 0.063 nan 4.350 nan 0.000 0.259 52 E C 0.935 177.433 176.600 -0.171 0.000 1.108 52 E CA -0.721 55.776 56.400 0.161 0.000 0.916 52 E CB 0.913 30.657 29.700 0.072 0.000 0.989 52 E HN 0.334 8.834 8.360 0.233 0.000 0.432 53 L N 4.139 124.860 121.223 -0.837 0.000 2.051 53 L HA -0.279 nan 4.340 nan 0.000 0.214 53 L C 1.389 178.029 176.870 -0.384 0.000 1.076 53 L CA 3.279 57.523 54.840 -0.993 0.000 0.758 53 L CB 0.173 41.561 42.059 -1.120 0.000 0.890 53 L HN 0.644 8.212 8.230 -1.103 0.000 0.433 54 G N -4.940 103.716 108.800 -0.240 0.000 2.534 54 G HA2 -0.278 nan 3.960 nan 0.000 0.217 54 G HA3 -0.278 nan 3.960 nan 0.000 0.217 54 G C 0.285 175.153 174.900 -0.053 0.000 1.128 54 G CA 1.312 46.344 45.100 -0.112 0.000 0.784 54 G HN 0.111 8.242 8.290 -0.253 0.007 0.542 55 D N -0.742 119.636 120.400 -0.036 0.000 2.360 55 D HA 0.073 nan 4.640 nan 0.000 0.210 55 D C 0.206 176.520 176.300 0.023 0.000 1.047 55 D CA 0.367 54.372 54.000 0.009 0.000 0.854 55 D CB 1.012 41.836 40.800 0.041 0.000 0.936 55 D HN -0.342 7.825 8.370 -0.058 0.168 0.514 56 V N 0.820 120.741 119.914 0.013 0.000 2.509 56 V HA -0.274 nan 4.120 nan 0.000 0.297 56 V C 0.325 176.424 176.094 0.009 0.000 1.014 56 V CA 1.352 63.666 62.300 0.025 0.000 1.127 56 V CB -1.151 30.683 31.823 0.019 0.000 0.925 56 V HN -0.516 7.612 8.190 -0.027 0.046 0.480 57 K N 7.657 128.061 120.400 0.006 0.000 2.403 57 K HA 0.288 nan 4.320 nan 0.000 0.199 57 K C -1.135 175.461 176.600 -0.007 0.000 1.199 57 K CA 1.119 57.420 56.287 0.023 0.000 0.924 57 K CB 3.117 35.631 32.500 0.023 0.000 1.137 57 K HN 0.807 8.952 8.250 0.010 0.111 0.510 58 V N -1.049 118.840 119.914 -0.041 0.000 2.686 58 V HA 0.600 nan 4.120 nan 0.000 0.306 58 V C -1.925 174.087 176.094 -0.137 0.000 1.065 58 V CA -0.778 61.474 62.300 -0.080 0.000 0.894 58 V CB 3.579 35.440 31.823 0.063 0.000 1.004 58 V HN -0.501 7.677 8.190 -0.020 0.000 0.424 59 V N 6.310 126.035 119.914 -0.316 0.000 2.459 59 V HA 0.827 nan 4.120 nan 0.000 0.295 59 V C -1.463 174.516 176.094 -0.192 0.000 1.029 59 V CA -1.564 60.568 62.300 -0.281 0.000 0.874 59 V CB 2.024 33.534 31.823 -0.521 0.000 0.985 59 V HN 0.951 8.875 8.190 -0.444 0.000 0.438 60 I N 5.507 126.018 120.570 -0.097 0.000 2.439 60 I HA 0.545 nan 4.170 nan 0.000 0.285 60 I C -1.312 174.770 176.117 -0.057 0.000 1.021 60 I CA -0.970 60.237 61.300 -0.155 0.000 1.091 60 I CB 2.255 40.220 38.000 -0.058 0.000 1.242 60 I HN 0.357 8.544 8.210 -0.039 0.000 0.439 61 L N 6.532 127.707 121.223 -0.081 0.000 2.326 61 L HA 0.490 nan 4.340 nan 0.000 0.278 61 L C -0.590 176.301 176.870 0.035 0.000 1.092 61 L CA -0.814 54.021 54.840 -0.008 0.000 0.810 61 L CB 0.492 42.564 42.059 0.021 0.000 1.153 61 L HN -0.376 7.748 8.230 -0.178 0.000 0.439 62 G N 1.176 109.926 108.800 -0.083 0.000 2.932 62 G HA2 0.529 nan 3.960 nan 0.000 0.283 62 G HA3 0.529 nan 3.960 nan 0.000 0.283 62 G C -1.428 173.380 174.900 -0.153 0.000 1.336 62 G CA -1.154 43.786 45.100 -0.267 0.000 1.056 62 G HN 0.451 8.686 8.290 -0.090 0.000 0.522 63 Q N -1.886 117.786 119.800 -0.214 0.000 2.304 63 Q HA 0.141 nan 4.340 nan 0.000 0.199 63 Q C -0.980 174.932 176.000 -0.147 0.000 0.997 63 Q CA 1.772 57.489 55.803 -0.144 0.000 0.846 63 Q CB 1.527 30.139 28.738 -0.211 0.000 1.004 63 Q HN 0.334 8.405 8.270 -0.332 0.000 0.555 64 D N -4.938 115.352 120.400 -0.182 0.000 2.493 64 D HA 0.393 nan 4.640 nan 0.000 0.239 64 D C -2.046 174.095 176.300 -0.265 0.000 1.049 64 D CA -3.276 50.631 54.000 -0.156 0.000 1.008 64 D CB 0.288 41.078 40.800 -0.018 0.000 1.398 64 D HN -0.308 7.929 8.370 -0.222 0.000 0.513 65 P HA 0.074 nan 4.420 nan 0.000 0.274 65 P C -0.600 176.560 177.300 -0.233 0.000 1.246 65 P CA -0.470 62.470 63.100 -0.267 0.000 0.795 65 P CB 0.737 32.351 31.700 -0.144 0.000 1.006 66 Y N -2.459 117.771 120.300 -0.116 0.000 2.702 66 Y HA -0.191 nan 4.550 nan 0.000 0.336 66 Y C 1.201 177.030 175.900 -0.119 0.000 1.235 66 Y CA 1.341 59.331 58.100 -0.182 0.000 1.492 66 Y CB 0.259 38.596 38.460 -0.204 0.000 1.308 66 Y HN 0.199 8.327 8.280 -0.255 0.000 0.589 67 H N -2.189 116.950 119.070 0.114 0.000 2.520 67 H HA 0.154 nan 4.556 nan 0.000 0.284 67 H C -0.198 175.197 175.328 0.112 0.000 1.037 67 H CA -1.217 54.923 56.048 0.153 0.000 1.168 67 H CB -0.487 29.343 29.762 0.112 0.000 1.497 67 H HN 0.212 8.157 8.280 -0.558 0.000 0.547 68 G N 0.286 109.026 108.800 -0.101 0.000 2.434 68 G HA2 0.442 nan 3.960 nan 0.000 0.330 68 G HA3 0.442 nan 3.960 nan 0.000 0.330 68 G C -2.690 171.973 174.900 -0.395 0.000 1.155 68 G CA -2.467 42.565 45.100 -0.114 0.000 0.917 68 G HN -0.389 7.887 8.290 -0.177 -0.092 0.493 69 P HA -0.126 nan 4.420 nan 0.000 0.261 69 P C 0.154 177.306 177.300 -0.247 0.000 1.183 69 P CA 1.205 64.173 63.100 -0.220 0.000 0.761 69 P CB 0.243 31.939 31.700 -0.007 0.000 0.785 70 G N 4.138 112.781 108.800 -0.262 0.000 2.180 70 G HA2 -0.367 nan 3.960 nan 0.000 0.263 70 G HA3 -0.367 nan 3.960 nan 0.000 0.263 70 G C 0.565 175.372 174.900 -0.155 0.000 0.989 70 G CA 0.669 45.677 45.100 -0.153 0.000 0.692 70 G HN 0.392 8.498 8.290 -0.307 0.000 0.526 71 Q N 0.585 120.249 119.800 -0.226 0.000 2.042 71 Q HA -0.114 nan 4.340 nan 0.000 0.194 71 Q C 0.293 176.297 176.000 0.006 0.000 0.978 71 Q CA 1.377 57.072 55.803 -0.180 0.000 0.828 71 Q CB 0.756 29.319 28.738 -0.293 0.000 0.901 71 Q HN -0.678 7.333 8.270 -0.354 0.047 0.461 72 A N -2.252 120.610 122.820 0.070 0.000 2.445 72 A HA -0.088 nan 4.320 nan 0.000 0.242 72 A C -1.325 176.379 177.584 0.201 0.000 1.075 72 A CA 0.585 52.732 52.037 0.184 0.000 0.777 72 A CB 0.444 19.506 19.000 0.104 0.000 1.013 72 A HN 0.016 8.135 8.150 -0.051 0.000 0.493 73 H N -3.330 115.781 119.070 0.069 0.000 3.109 73 H HA 0.109 nan 4.556 nan 0.000 0.248 73 H C -0.533 174.809 175.328 0.023 0.000 1.177 73 H CA -0.699 55.392 56.048 0.072 0.000 0.977 73 H CB 0.598 30.446 29.762 0.144 0.000 2.165 73 H HN 0.604 8.879 8.280 -0.008 0.000 0.693 74 G N -0.671 107.996 108.800 -0.222 0.000 2.195 74 G HA2 -0.255 nan 3.960 nan 0.000 0.224 74 G HA3 -0.255 nan 3.960 nan 0.000 0.224 74 G C -1.721 172.965 174.900 -0.357 0.000 0.990 74 G CA 0.039 44.972 45.100 -0.279 0.000 0.639 74 G HN 0.194 8.381 8.290 -0.171 0.000 0.514 75 L N -1.160 119.790 121.223 -0.454 0.000 2.333 75 L HA 0.268 nan 4.340 nan 0.000 0.269 75 L C -1.157 175.566 176.870 -0.245 0.000 1.010 75 L CA -1.881 52.764 54.840 -0.325 0.000 0.818 75 L CB 2.430 44.313 42.059 -0.293 0.000 1.306 75 L HN -0.646 7.154 8.230 -0.631 0.052 0.430 76 A N -0.728 121.985 122.820 -0.179 0.000 2.425 76 A HA 0.118 nan 4.320 nan 0.000 0.249 76 A C 0.977 178.532 177.584 -0.048 0.000 1.084 76 A CA 0.204 52.091 52.037 -0.251 0.000 0.781 76 A CB 0.795 19.641 19.000 -0.257 0.000 1.019 76 A HN -0.043 7.915 8.150 -0.141 0.107 0.490 77 F N -2.490 117.467 119.950 0.012 0.000 2.612 77 F HA -0.511 nan 4.527 nan 0.000 0.593 77 F C 0.567 176.489 175.800 0.203 0.000 0.503 77 F CA 2.351 60.431 58.000 0.134 0.000 0.825 77 F CB -1.359 37.706 39.000 0.107 0.000 1.657 77 F HN 0.837 8.748 8.300 -0.648 0.000 0.258 78 S N -0.300 115.556 115.700 0.259 0.000 2.572 78 S HA 0.142 nan 4.470 nan 0.000 0.279 78 S C -0.336 174.459 174.600 0.325 0.000 1.341 78 S CA 0.821 59.150 58.200 0.216 0.000 1.043 78 S CB 0.847 64.137 63.200 0.150 0.000 0.887 78 S HN -0.483 7.810 8.310 0.168 0.117 0.516 79 V N -0.000 120.073 119.914 0.265 0.000 3.040 79 V HA 0.559 nan 4.120 nan 0.000 0.312 79 V C -1.347 174.857 176.094 0.183 0.000 1.115 79 V CA -2.678 59.714 62.300 0.152 0.000 0.998 79 V CB 2.765 34.507 31.823 -0.134 0.000 1.042 79 V HN 0.382 8.593 8.190 0.225 0.114 0.433 80 R N 0.300 120.817 120.500 0.029 0.000 2.738 80 R HA 0.323 nan 4.340 nan 0.000 0.268 80 R C -1.708 174.531 176.300 -0.102 0.000 1.062 80 R CA -1.560 54.465 56.100 -0.125 0.000 1.158 80 R CB -0.345 29.853 30.300 -0.170 0.000 1.046 80 R HN -0.280 8.002 8.270 0.020 0.000 0.493 81 P HA -0.199 nan 4.420 nan 0.000 0.265 81 P C -0.067 177.165 177.300 -0.112 0.000 1.193 81 P CA 1.102 64.100 63.100 -0.170 0.000 0.765 81 P CB -0.258 31.244 31.700 -0.330 0.000 0.823 82 G N 2.006 110.776 108.800 -0.049 0.000 2.213 82 G HA2 -0.367 nan 3.960 nan 0.000 0.236 82 G HA3 -0.367 nan 3.960 nan 0.000 0.236 82 G C -0.492 174.383 174.900 -0.042 0.000 0.991 82 G CA -0.109 44.964 45.100 -0.046 0.000 0.629 82 G HN 0.483 8.770 8.290 -0.005 0.000 0.517 83 I N 2.502 123.045 120.570 -0.046 0.000 2.428 83 I HA 0.092 nan 4.170 nan 0.000 0.296 83 I C -0.511 175.576 176.117 -0.051 0.000 0.985 83 I CA -1.757 59.503 61.300 -0.066 0.000 1.260 83 I CB 0.275 38.212 38.000 -0.104 0.000 1.389 83 I HN -0.545 7.568 8.210 -0.040 0.073 0.484 84 A N 5.864 128.647 122.820 -0.062 0.000 2.511 84 A HA -0.080 nan 4.320 nan 0.000 0.242 84 A C 0.056 177.599 177.584 -0.068 0.000 1.069 84 A CA -0.218 51.791 52.037 -0.047 0.000 0.763 84 A CB 0.183 19.154 19.000 -0.048 0.000 1.001 84 A HN 0.117 8.224 8.150 -0.072 0.000 0.498 85 I N 4.046 124.597 120.570 -0.032 0.000 2.581 85 I HA -0.046 nan 4.170 nan 0.000 0.285 85 I C -1.732 174.339 176.117 -0.077 0.000 1.129 85 I CA -1.209 60.060 61.300 -0.051 0.000 1.397 85 I CB 0.012 38.014 38.000 0.004 0.000 1.399 85 I HN 0.387 8.596 8.210 -0.002 0.000 0.537 86 P HA 0.266 nan 4.420 nan 0.000 0.272 86 P C -1.330 175.950 177.300 -0.033 0.000 1.223 86 P CA -1.466 61.591 63.100 -0.071 0.000 0.784 86 P CB -0.190 31.475 31.700 -0.059 0.000 0.923 87 P HA -0.315 nan 4.420 nan 0.000 0.215 87 P C 2.067 179.338 177.300 -0.048 0.000 1.163 87 P CA 3.384 66.479 63.100 -0.008 0.000 0.894 87 P CB -0.097 31.612 31.700 0.014 0.000 0.791 88 S N -2.605 113.081 115.700 -0.023 0.000 2.356 88 S HA -0.211 nan 4.470 nan 0.000 0.223 88 S C 2.016 176.463 174.600 -0.255 0.000 1.032 88 S CA 3.693 61.816 58.200 -0.128 0.000 1.005 88 S CB -0.576 62.660 63.200 0.060 0.000 0.867 88 S HN 0.079 8.421 8.310 0.054 0.000 0.449 89 L N 1.098 122.225 121.223 -0.160 0.000 2.141 89 L HA -0.171 nan 4.340 nan 0.000 0.209 89 L C 1.282 177.877 176.870 -0.457 0.000 1.094 89 L CA 2.395 57.044 54.840 -0.320 0.000 0.763 89 L CB -0.306 41.595 42.059 -0.262 0.000 0.908 89 L HN -0.806 7.409 8.230 -0.026 0.000 0.437 90 L N -0.423 120.640 121.223 -0.268 0.000 2.017 90 L HA -0.470 nan 4.340 nan 0.000 0.208 90 L C 1.543 178.411 176.870 -0.003 0.000 1.073 90 L CA 3.594 58.364 54.840 -0.118 0.000 0.745 90 L CB -0.536 41.514 42.059 -0.015 0.000 0.894 90 L HN 0.192 8.299 8.230 -0.184 0.012 0.432 91 N N -1.122 117.544 118.700 -0.057 0.000 2.289 91 N HA -0.327 nan 4.740 nan 0.000 0.184 91 N C 2.627 178.175 175.510 0.063 0.000 1.016 91 N CA 3.009 56.068 53.050 0.014 0.000 0.872 91 N CB -0.347 37.967 38.487 -0.290 0.000 0.973 91 N HN -0.257 8.046 8.380 -0.128 0.000 0.433 92 M N -0.088 119.452 119.600 -0.100 0.000 2.254 92 M HA -0.344 nan 4.480 nan 0.000 0.265 92 M C 2.080 178.470 176.300 0.150 0.000 1.066 92 M CA 4.157 59.493 55.300 0.060 0.000 1.123 92 M CB 0.100 32.665 32.600 -0.059 0.000 1.388 92 M HN -0.444 7.573 8.290 -0.251 0.123 0.425 93 Y N -1.328 118.995 120.300 0.038 0.000 2.242 93 Y HA -0.373 nan 4.550 nan 0.000 0.291 93 Y C 2.196 178.124 175.900 0.046 0.000 1.137 93 Y CA 1.124 59.262 58.100 0.062 0.000 1.181 93 Y CB -1.223 37.343 38.460 0.177 0.000 0.989 93 Y HN -0.212 7.987 8.280 0.054 0.114 0.527 94 K N -1.195 119.374 120.400 0.282 0.000 2.097 94 K HA -0.384 nan 4.320 nan 0.000 0.205 94 K C 2.249 178.934 176.600 0.140 0.000 1.050 94 K CA 3.561 59.969 56.287 0.201 0.000 0.938 94 K CB -0.369 32.260 32.500 0.214 0.000 0.718 94 K HN -0.326 8.107 8.250 0.305 0.000 0.442 95 E N -0.041 120.291 120.200 0.220 0.000 2.106 95 E HA -0.228 nan 4.350 nan 0.000 0.192 95 E C 2.244 178.801 176.600 -0.070 0.000 0.984 95 E CA 2.315 58.788 56.400 0.123 0.000 0.806 95 E CB -0.487 29.278 29.700 0.109 0.000 0.750 95 E HN -0.611 7.939 8.360 0.316 0.000 0.458 96 L N -1.497 119.551 121.223 -0.292 0.000 2.109 96 L HA -0.343 nan 4.340 nan 0.000 0.207 96 L C 2.148 178.712 176.870 -0.510 0.000 1.086 96 L CA 3.105 57.524 54.840 -0.702 0.000 0.760 96 L CB -0.121 41.039 42.059 -1.499 0.000 0.910 96 L HN -0.473 7.539 8.230 -0.229 0.080 0.437 97 E N -1.185 118.876 120.200 -0.232 0.000 2.110 97 E HA -0.369 nan 4.350 nan 0.000 0.193 97 E C 1.795 178.415 176.600 0.033 0.000 0.988 97 E CA 2.918 59.368 56.400 0.084 0.000 0.804 97 E CB -0.372 29.435 29.700 0.178 0.000 0.745 97 E HN -0.152 8.016 8.360 -0.187 0.079 0.458 98 N N -3.482 115.210 118.700 -0.014 0.000 2.446 98 N HA -0.027 nan 4.740 nan 0.000 0.179 98 N C 0.910 176.412 175.510 -0.013 0.000 1.054 98 N CA 1.775 54.817 53.050 -0.013 0.000 0.905 98 N CB 0.705 39.172 38.487 -0.033 0.000 0.973 98 N HN -0.500 7.847 8.380 -0.032 0.014 0.448 99 T N -6.441 108.095 114.554 -0.031 0.000 2.955 99 T HA 0.199 nan 4.350 nan 0.000 0.251 99 T C 0.228 174.934 174.700 0.011 0.000 1.002 99 T CA 0.325 62.417 62.100 -0.013 0.000 0.970 99 T CB 1.361 70.219 68.868 -0.016 0.000 1.091 99 T HN -0.709 7.336 8.240 -0.068 0.155 0.495 100 I N 3.883 124.452 120.570 -0.002 0.000 2.330 100 I HA 0.508 nan 4.170 nan 0.000 0.289 100 I C -2.245 173.945 176.117 0.122 0.000 1.001 100 I CA -4.291 57.051 61.300 0.071 0.000 1.193 100 I CB 0.255 38.298 38.000 0.072 0.000 1.345 100 I HN 0.137 8.317 8.210 -0.050 0.000 0.461 101 P HA -0.015 nan 4.420 nan 0.000 0.263 101 P C 0.091 177.459 177.300 0.114 0.000 1.195 101 P CA 1.259 64.415 63.100 0.094 0.000 0.762 101 P CB 0.132 31.875 31.700 0.072 0.000 0.799 102 G N 3.790 112.651 108.800 0.101 0.000 2.179 102 G HA2 -0.390 nan 3.960 nan 0.000 0.260 102 G HA3 -0.390 nan 3.960 nan 0.000 0.260 102 G C -0.696 174.262 174.900 0.097 0.000 0.977 102 G CA -0.285 44.863 45.100 0.081 0.000 0.641 102 G HN 0.269 8.612 8.290 0.090 0.000 0.533 103 F N 2.956 122.912 119.950 0.011 0.000 2.504 103 F HA -0.029 nan 4.527 nan 0.000 0.369 103 F C -0.895 174.887 175.800 -0.030 0.000 1.082 103 F CA 0.876 58.874 58.000 -0.003 0.000 1.216 103 F CB 0.714 39.713 39.000 -0.002 0.000 1.108 103 F HN -0.750 7.657 8.300 0.282 0.063 0.554 104 T N 9.168 123.355 114.554 -0.611 0.000 2.807 104 T HA 0.199 nan 4.350 nan 0.000 0.279 104 T C -1.133 173.147 174.700 -0.701 0.000 0.993 104 T CA -0.952 60.896 62.100 -0.421 0.000 0.970 104 T CB 1.446 70.150 68.868 -0.273 0.000 0.950 104 T HN -0.084 7.641 8.240 -0.860 0.000 0.441 105 R N 6.299 126.588 120.500 -0.351 0.000 2.513 105 R HA -0.009 nan 4.340 nan 0.000 0.333 105 R C -1.267 174.800 176.300 -0.389 0.000 0.925 105 R CA -0.969 54.943 56.100 -0.313 0.000 1.072 105 R CB -0.262 30.000 30.300 -0.064 0.000 0.914 105 R HN 0.290 8.463 8.270 -0.160 0.000 0.408 106 P HA -0.024 nan 4.420 nan 0.000 0.282 106 P C -1.775 175.376 177.300 -0.247 0.000 1.286 106 P CA -0.662 62.178 63.100 -0.432 0.000 0.777 106 P CB 0.981 32.298 31.700 -0.638 0.000 1.184 107 N N -4.846 113.771 118.700 -0.139 0.000 2.338 107 N HA 0.034 nan 4.740 nan 0.000 0.251 107 N C -1.563 174.004 175.510 0.095 0.000 1.199 107 N CA -0.398 52.652 53.050 0.001 0.000 0.879 107 N CB 0.998 39.505 38.487 0.033 0.000 1.159 107 N HN 0.217 8.524 8.380 -0.123 0.000 0.514 108 H N -6.883 112.247 119.070 0.099 0.000 3.017 108 H HA 0.229 nan 4.556 nan 0.000 0.346 108 H C -1.187 174.266 175.328 0.208 0.000 1.286 108 H CA -0.863 55.251 56.048 0.111 0.000 1.120 108 H CB 1.638 31.445 29.762 0.075 0.000 1.860 108 H HN -0.807 7.230 8.280 -0.302 0.062 0.542 109 G N -1.505 107.456 108.800 0.269 0.000 3.690 109 G HA2 0.054 nan 3.960 nan 0.000 0.283 109 G HA3 0.054 nan 3.960 nan 0.000 0.283 109 G C -1.675 173.381 174.900 0.261 0.000 1.057 109 G CA -0.507 44.704 45.100 0.185 0.000 0.821 109 G HN 0.584 9.028 8.290 0.257 0.000 0.526 110 Y N 2.135 122.628 120.300 0.322 0.000 2.436 110 Y HA 0.025 nan 4.550 nan 0.000 0.343 110 Y C -1.438 174.549 175.900 0.145 0.000 1.008 110 Y CA -0.677 57.536 58.100 0.189 0.000 1.241 110 Y CB 0.340 38.829 38.460 0.048 0.000 1.153 110 Y HN -0.716 7.999 8.280 0.862 0.082 0.521 111 L N 5.259 126.280 121.223 -0.337 0.000 2.965 111 L HA 0.195 nan 4.340 nan 0.000 0.254 111 L C 0.771 177.457 176.870 -0.307 0.000 1.220 111 L CA -0.824 53.748 54.840 -0.446 0.000 1.023 111 L CB -0.126 41.557 42.059 -0.626 0.000 1.355 111 L HN 0.249 8.306 8.230 -0.288 0.000 0.545 112 E N 2.246 122.135 120.200 -0.518 0.000 2.160 112 E HA -0.429 nan 4.350 nan 0.000 0.195 112 E C 1.436 178.025 176.600 -0.017 0.000 0.991 112 E CA 3.565 59.824 56.400 -0.236 0.000 0.810 112 E CB -0.436 29.063 29.700 -0.335 0.000 0.742 112 E HN 0.251 7.966 8.360 -1.074 0.000 0.466 113 S N -0.821 114.907 115.700 0.046 0.000 2.419 113 S HA -0.246 nan 4.470 nan 0.000 0.233 113 S C 2.240 177.021 174.600 0.303 0.000 1.016 113 S CA 3.031 61.329 58.200 0.164 0.000 0.974 113 S CB -0.994 62.329 63.200 0.204 0.000 0.786 113 S HN 0.296 8.587 8.310 -0.008 0.015 0.492 114 W N 1.758 123.103 121.300 0.075 0.000 2.379 114 W HA -0.181 nan 4.660 nan 0.000 0.307 114 W C 1.629 178.192 176.519 0.074 0.000 1.200 114 W CA 2.239 59.639 57.345 0.091 0.000 1.297 114 W CB -1.004 28.580 29.460 0.206 0.000 1.140 114 W HN -0.428 7.858 8.180 0.395 0.131 0.507 115 A N -1.436 121.593 122.820 0.347 0.000 1.933 115 A HA -0.294 nan 4.320 nan 0.000 0.218 115 A C 2.727 180.432 177.584 0.201 0.000 1.175 115 A CA 2.888 55.087 52.037 0.270 0.000 0.628 115 A CB -0.834 18.361 19.000 0.325 0.000 0.814 115 A HN -0.521 7.830 8.150 0.335 0.000 0.444 116 R N -2.738 117.848 120.500 0.143 0.000 2.237 116 R HA -0.185 nan 4.340 nan 0.000 0.219 116 R C 1.719 178.061 176.300 0.069 0.000 1.080 116 R CA 1.529 57.679 56.100 0.083 0.000 0.995 116 R CB -0.609 29.708 30.300 0.028 0.000 0.875 116 R HN -0.141 8.203 8.270 0.141 0.011 0.462 117 Q N -3.769 116.070 119.800 0.065 0.000 2.319 117 Q HA 0.120 nan 4.340 nan 0.000 0.202 117 Q C -0.109 175.888 176.000 -0.005 0.000 0.896 117 Q CA -0.200 55.603 55.803 0.001 0.000 0.942 117 Q CB 0.892 29.587 28.738 -0.073 0.000 1.083 117 Q HN -0.566 7.597 8.270 0.104 0.169 0.510 118 G N -2.879 105.951 108.800 0.049 0.000 2.175 118 G HA2 -0.324 nan 3.960 nan 0.000 0.182 118 G HA3 -0.324 nan 3.960 nan 0.000 0.182 118 G C -1.539 173.397 174.900 0.059 0.000 1.003 118 G CA -0.133 44.997 45.100 0.049 0.000 0.666 118 G HN -0.440 7.737 8.290 0.089 0.167 0.506 119 V N 2.354 122.325 119.914 0.096 0.000 2.368 119 V HA 0.271 nan 4.120 nan 0.000 0.266 119 V C -0.547 175.647 176.094 0.167 0.000 1.045 119 V CA -0.057 62.329 62.300 0.143 0.000 0.899 119 V CB -0.437 31.535 31.823 0.249 0.000 1.006 119 V HN -0.491 7.767 8.190 0.113 0.000 0.470 120 L N 8.554 129.837 121.223 0.100 0.000 2.342 120 L HA 0.273 nan 4.340 nan 0.000 0.285 120 L C -1.598 175.296 176.870 0.039 0.000 1.095 120 L CA -0.481 54.397 54.840 0.062 0.000 0.843 120 L CB 0.861 42.947 42.059 0.046 0.000 1.201 120 L HN 0.793 9.056 8.230 0.056 0.000 0.445 121 L N 6.485 127.732 121.223 0.039 0.000 2.352 121 L HA 0.294 nan 4.340 nan 0.000 0.272 121 L C -1.046 175.761 176.870 -0.104 0.000 1.109 121 L CA -1.186 53.678 54.840 0.041 0.000 0.952 121 L CB -0.687 41.438 42.059 0.111 0.000 1.314 121 L HN 0.316 8.567 8.230 0.035 0.000 0.427 122 L N 5.490 126.642 121.223 -0.119 0.000 2.282 122 L HA 0.295 nan 4.340 nan 0.000 0.288 122 L C -2.297 174.484 176.870 -0.148 0.000 1.033 122 L CA -1.073 53.658 54.840 -0.181 0.000 0.807 122 L CB 2.946 44.909 42.059 -0.160 0.000 1.209 122 L HN -0.406 7.786 8.230 -0.063 0.000 0.423 123 N N 6.099 124.686 118.700 -0.188 0.000 2.524 123 N HA 0.221 nan 4.740 nan 0.000 0.283 123 N C 0.108 175.566 175.510 -0.087 0.000 1.142 123 N CA -0.044 52.897 53.050 -0.180 0.000 0.984 123 N CB 1.200 39.537 38.487 -0.250 0.000 1.155 123 N HN 0.295 8.539 8.380 -0.226 0.000 0.467 124 T N -2.477 112.063 114.554 -0.022 0.000 2.985 124 T HA -0.066 nan 4.350 nan 0.000 0.266 124 T C -0.129 174.637 174.700 0.109 0.000 1.076 124 T CA 1.991 64.139 62.100 0.080 0.000 1.135 124 T CB 0.514 69.475 68.868 0.153 0.000 0.890 124 T HN 0.105 8.323 8.240 -0.037 0.000 0.480 125 V N 2.053 121.970 119.914 0.005 0.000 2.487 125 V HA 0.251 nan 4.120 nan 0.000 0.298 125 V C -0.762 175.108 176.094 -0.372 0.000 1.028 125 V CA -0.908 61.358 62.300 -0.057 0.000 0.860 125 V CB 2.152 34.022 31.823 0.079 0.000 0.991 125 V HN -0.087 8.054 8.190 -0.042 0.024 0.427 126 L N 4.991 125.644 121.223 -0.950 0.000 2.592 126 L HA 0.124 nan 4.340 nan 0.000 0.227 126 L C -0.556 175.902 176.870 -0.687 0.000 1.127 126 L CA 0.415 54.662 54.840 -0.988 0.000 0.884 126 L CB 0.479 41.658 42.059 -1.468 0.000 1.065 126 L HN 0.386 7.688 8.230 -1.547 0.000 0.457 127 T N -9.296 105.008 114.554 -0.418 0.000 2.864 127 T HA 0.343 nan 4.350 nan 0.000 0.299 127 T C -2.471 172.258 174.700 0.048 0.000 1.166 127 T CA -2.228 59.853 62.100 -0.032 0.000 1.007 127 T CB 3.717 72.741 68.868 0.261 0.000 1.219 127 T HN -1.006 6.973 8.240 -0.436 0.000 0.506 128 V N -0.438 119.447 119.914 -0.049 0.000 3.120 128 V HA 0.576 nan 4.120 nan 0.000 0.303 128 V C -2.163 173.758 176.094 -0.289 0.000 1.238 128 V CA -1.411 60.777 62.300 -0.188 0.000 1.008 128 V CB 4.333 36.155 31.823 -0.002 0.000 1.064 128 V HN 0.255 8.438 8.190 -0.011 0.000 0.434 129 R N 2.746 123.019 120.500 -0.378 0.000 2.349 129 R HA 0.544 nan 4.340 nan 0.000 0.299 129 R C -0.444 175.790 176.300 -0.110 0.000 1.027 129 R CA -2.065 53.870 56.100 -0.276 0.000 0.958 129 R CB 1.524 31.669 30.300 -0.259 0.000 1.047 129 R HN 0.415 8.461 8.270 -0.373 0.000 0.468 130 A N 3.930 126.684 122.820 -0.109 0.000 2.580 130 A HA -0.361 nan 4.320 nan 0.000 0.244 130 A C 0.743 178.364 177.584 0.062 0.000 1.045 130 A CA 1.522 53.601 52.037 0.071 0.000 0.761 130 A CB -0.689 18.308 19.000 -0.006 0.000 0.962 130 A HN 0.334 8.352 8.150 -0.220 0.000 0.512 131 G N 3.800 112.684 108.800 0.140 0.000 2.175 131 G HA2 -0.511 nan 3.960 nan 0.000 0.265 131 G HA3 -0.511 nan 3.960 nan 0.000 0.265 131 G C -0.750 173.977 174.900 -0.288 0.000 0.979 131 G CA 0.429 45.516 45.100 -0.023 0.000 0.663 131 G HN 0.373 8.867 8.290 0.340 0.000 0.533 132 Q N 0.484 120.107 119.800 -0.295 0.000 2.558 132 Q HA 0.135 nan 4.340 nan 0.000 0.252 132 Q C -1.747 174.097 176.000 -0.260 0.000 1.015 132 Q CA -2.247 53.399 55.803 -0.262 0.000 0.720 132 Q CB 1.180 29.834 28.738 -0.141 0.000 1.215 132 Q HN -0.308 7.793 8.270 -0.177 0.064 0.500 133 A N 2.320 124.935 122.820 -0.343 0.000 2.498 133 A HA -0.153 nan 4.320 nan 0.000 0.239 133 A C -0.106 177.509 177.584 0.053 0.000 1.068 133 A CA 0.439 52.423 52.037 -0.088 0.000 0.766 133 A CB -0.085 18.903 19.000 -0.020 0.000 1.003 133 A HN 0.447 8.324 8.150 -0.456 0.000 0.497 134 H N 1.122 120.162 119.070 -0.050 0.000 2.861 134 H HA -0.411 nan 4.556 nan 0.000 0.289 134 H C 0.488 175.812 175.328 -0.008 0.000 1.176 134 H CA 0.278 56.307 56.048 -0.032 0.000 1.146 134 H CB -0.683 29.051 29.762 -0.047 0.000 1.330 134 H HN 0.414 9.038 8.280 0.130 -0.266 0.379 135 S N -1.315 114.366 115.700 -0.031 0.000 2.461 135 S HA -0.126 nan 4.470 nan 0.000 0.228 135 S C 0.240 174.872 174.600 0.054 0.000 1.005 135 S CA 1.936 60.107 58.200 -0.049 0.000 0.942 135 S CB 0.339 63.474 63.200 -0.109 0.000 0.776 135 S HN -0.453 7.807 8.310 -0.035 0.029 0.514 136 H N 0.007 119.059 119.070 -0.031 0.000 2.524 136 H HA 0.137 nan 4.556 nan 0.000 0.299 136 H C -1.330 174.006 175.328 0.013 0.000 1.074 136 H CA -1.916 54.149 56.048 0.027 0.000 1.115 136 H CB 0.041 29.889 29.762 0.142 0.000 1.522 136 H HN -0.083 8.192 8.280 0.047 0.034 0.543 137 A N -1.555 121.232 122.820 -0.056 0.000 2.322 137 A HA -0.037 nan 4.320 nan 0.000 0.269 137 A C -0.654 176.895 177.584 -0.059 0.000 1.094 137 A CA -0.470 51.463 52.037 -0.172 0.000 0.807 137 A CB 0.375 18.951 19.000 -0.705 0.000 1.047 137 A HN -0.651 7.337 8.150 -0.133 0.082 0.487 138 S N -0.468 115.229 115.700 -0.004 0.000 3.641 138 S HA -0.466 nan 4.470 nan 0.000 0.346 138 S C -0.036 174.551 174.600 -0.020 0.000 1.074 138 S CA 0.903 59.104 58.200 0.002 0.000 1.026 138 S CB -0.891 62.303 63.200 -0.010 0.000 0.908 138 S HN 0.263 9.074 8.310 0.033 -0.482 0.479 139 L N -1.906 119.300 121.223 -0.030 0.000 2.817 139 L HA 0.163 nan 4.340 nan 0.000 0.248 139 L C -0.443 176.332 176.870 -0.159 0.000 1.133 139 L CA -1.092 53.679 54.840 -0.115 0.000 0.935 139 L CB 0.599 42.544 42.059 -0.190 0.000 1.266 139 L HN 0.008 8.228 8.230 0.017 0.020 0.535 140 G N -4.116 104.644 108.800 -0.068 0.000 2.901 140 G HA2 -0.140 nan 3.960 nan 0.000 0.194 140 G HA3 -0.140 nan 3.960 nan 0.000 0.194 140 G C 0.563 175.564 174.900 0.168 0.000 1.020 140 G CA -0.238 44.871 45.100 0.015 0.000 0.787 140 G HN -0.922 7.372 8.290 0.006 0.000 0.477 141 W N 0.518 121.928 121.300 0.183 0.000 2.338 141 W HA -0.454 nan 4.660 nan 0.000 0.304 141 W C 0.785 177.488 176.519 0.307 0.000 1.212 141 W CA 3.418 60.918 57.345 0.259 0.000 1.264 141 W CB -0.191 29.366 29.460 0.160 0.000 1.142 141 W HN 0.183 8.364 8.180 0.001 0.000 0.512 142 E N -3.147 117.308 120.200 0.424 0.000 2.085 142 E HA -0.457 nan 4.350 nan 0.000 0.194 142 E C 2.277 179.019 176.600 0.237 0.000 0.994 142 E CA 4.333 60.906 56.400 0.288 0.000 0.801 142 E CB -0.828 28.989 29.700 0.196 0.000 0.743 142 E HN 0.395 8.977 8.360 0.371 0.000 0.453 143 T N -2.158 112.516 114.554 0.200 0.000 2.867 143 T HA -0.193 nan 4.350 nan 0.000 0.268 143 T C 1.623 176.487 174.700 0.274 0.000 1.057 143 T CA 3.004 65.164 62.100 0.101 0.000 1.136 143 T CB -0.836 67.920 68.868 -0.187 0.000 0.874 143 T HN -0.604 7.752 8.240 0.193 0.000 0.466 144 F N 2.708 122.882 119.950 0.374 0.000 2.084 144 F HA -0.282 nan 4.527 nan 0.000 0.296 144 F C 0.900 176.893 175.800 0.322 0.000 1.111 144 F CA 2.718 60.989 58.000 0.452 0.000 1.224 144 F CB 0.329 39.725 39.000 0.660 0.000 0.991 144 F HN -0.755 7.855 8.300 0.678 0.097 0.471 145 T N -2.148 112.532 114.554 0.210 0.000 2.962 145 T HA -0.354 nan 4.350 nan 0.000 0.270 145 T C 2.320 177.030 174.700 0.017 0.000 1.088 145 T CA 3.729 65.847 62.100 0.030 0.000 1.127 145 T CB -0.942 68.027 68.868 0.167 0.000 0.883 145 T HN 0.258 8.794 8.240 0.493 0.000 0.493 146 D N 2.352 122.788 120.400 0.061 0.000 2.117 146 D HA -0.121 nan 4.640 nan 0.000 0.198 146 D C 2.079 178.384 176.300 0.009 0.000 0.982 146 D CA 3.424 57.444 54.000 0.032 0.000 0.828 146 D CB -0.425 40.396 40.800 0.034 0.000 0.967 146 D HN 0.012 8.344 8.370 0.123 0.111 0.464 147 K N 0.083 120.487 120.400 0.005 0.000 2.057 147 K HA -0.195 nan 4.320 nan 0.000 0.207 147 K C 2.421 179.012 176.600 -0.014 0.000 1.049 147 K CA 2.607 58.895 56.287 0.001 0.000 0.931 147 K CB -0.104 32.412 32.500 0.028 0.000 0.714 147 K HN -0.492 7.777 8.250 0.032 0.000 0.440 148 V N 0.332 120.187 119.914 -0.099 0.000 2.287 148 V HA -0.392 nan 4.120 nan 0.000 0.248 148 V C 2.079 178.254 176.094 0.135 0.000 1.053 148 V CA 4.585 66.880 62.300 -0.009 0.000 1.027 148 V CB -0.657 31.090 31.823 -0.126 0.000 0.646 148 V HN -0.262 7.732 8.190 -0.200 0.075 0.447 149 I N -1.844 118.779 120.570 0.089 0.000 2.226 149 I HA -0.590 nan 4.170 nan 0.000 0.245 149 I C 1.855 178.010 176.117 0.064 0.000 1.100 149 I CA 4.454 65.823 61.300 0.116 0.000 1.374 149 I CB -0.350 37.682 38.000 0.054 0.000 1.057 149 I HN -0.340 7.893 8.210 0.039 0.000 0.413 150 S N 0.099 115.815 115.700 0.027 0.000 2.382 150 S HA -0.271 nan 4.470 nan 0.000 0.228 150 S C 2.072 176.678 174.600 0.010 0.000 1.027 150 S CA 3.812 62.012 58.200 -0.001 0.000 0.991 150 S CB -0.202 62.995 63.200 -0.005 0.000 0.823 150 S HN -0.443 7.809 8.310 0.025 0.073 0.469 151 L N 0.596 121.862 121.223 0.071 0.000 2.109 151 L HA -0.310 nan 4.340 nan 0.000 0.207 151 L C 1.853 178.800 176.870 0.128 0.000 1.086 151 L CA 3.204 58.110 54.840 0.109 0.000 0.760 151 L CB -0.194 42.010 42.059 0.240 0.000 0.910 151 L HN 0.064 8.264 8.230 0.093 0.085 0.437 152 I N -0.407 120.268 120.570 0.175 0.000 2.226 152 I HA -0.650 nan 4.170 nan 0.000 0.245 152 I C 1.851 178.027 176.117 0.098 0.000 1.100 152 I CA 4.159 65.556 61.300 0.162 0.000 1.374 152 I CB -0.389 37.753 38.000 0.236 0.000 1.057 152 I HN -0.075 8.260 8.210 0.208 0.000 0.413 153 N N -1.433 117.290 118.700 0.038 0.000 2.104 153 N HA -0.365 nan 4.740 nan 0.000 0.190 153 N C 2.686 178.293 175.510 0.161 0.000 1.024 153 N CA 3.252 56.314 53.050 0.021 0.000 0.853 153 N CB -0.047 38.406 38.487 -0.056 0.000 1.008 153 N HN -0.152 8.261 8.380 0.053 0.000 0.424 154 Q N -0.932 118.856 119.800 -0.019 0.000 2.033 154 Q HA -0.209 nan 4.340 nan 0.000 0.196 154 Q C 2.750 178.650 176.000 -0.167 0.000 0.970 154 Q CA 3.118 58.824 55.803 -0.163 0.000 0.828 154 Q CB 0.765 29.251 28.738 -0.419 0.000 0.895 154 Q HN -0.227 7.934 8.270 -0.055 0.075 0.440 155 H N -4.758 114.366 119.070 0.090 0.000 2.533 155 H HA -0.057 nan 4.556 nan 0.000 0.271 155 H C -0.332 175.039 175.328 0.073 0.000 1.000 155 H CA 0.824 56.907 56.048 0.058 0.000 1.149 155 H CB 0.189 29.960 29.762 0.016 0.000 1.375 155 H HN -0.068 8.124 8.280 -0.146 0.000 0.582 156 R N -2.847 117.789 120.500 0.227 0.000 2.905 156 R HA 0.347 nan 4.340 nan 0.000 0.260 156 R C -2.327 174.160 176.300 0.312 0.000 1.086 156 R CA -2.833 53.417 56.100 0.251 0.000 0.978 156 R CB 3.533 33.979 30.300 0.245 0.000 1.215 156 R HN -0.759 7.593 8.270 0.241 0.063 0.480 157 E N -2.726 117.616 120.200 0.237 0.000 2.390 157 E HA 0.192 nan 4.350 nan 0.000 0.277 157 E C -0.087 176.625 176.600 0.187 0.000 0.939 157 E CA -0.491 55.938 56.400 0.049 0.000 0.769 157 E CB 3.987 33.696 29.700 0.015 0.000 1.251 157 E HN 0.086 8.577 8.360 0.217 0.000 0.450 158 G N 0.946 109.869 108.800 0.205 0.000 2.321 158 G HA2 -0.462 nan 3.960 nan 0.000 0.287 158 G HA3 -0.462 nan 3.960 nan 0.000 0.287 158 G C -0.790 174.478 174.900 0.613 0.000 1.018 158 G CA 1.171 46.581 45.100 0.516 0.000 0.855 158 G HN 0.389 8.689 8.290 0.016 0.000 0.507 159 V N 0.322 120.581 119.914 0.574 0.000 2.567 159 V HA 0.376 nan 4.120 nan 0.000 0.289 159 V C -0.659 175.495 176.094 0.100 0.000 1.049 159 V CA -0.327 62.136 62.300 0.271 0.000 0.969 159 V CB 1.417 33.276 31.823 0.060 0.000 0.995 159 V HN -0.779 7.914 8.190 0.878 0.024 0.471 160 V N 4.934 124.787 119.914 -0.101 0.000 2.439 160 V HA 0.631 nan 4.120 nan 0.000 0.282 160 V C -0.987 174.936 176.094 -0.285 0.000 1.039 160 V CA -1.119 61.068 62.300 -0.188 0.000 0.913 160 V CB 0.320 32.056 31.823 -0.146 0.000 0.983 160 V HN 0.132 8.282 8.190 -0.067 0.000 0.460 161 F N 5.947 125.767 119.950 -0.217 0.000 2.449 161 F HA 0.685 nan 4.527 nan 0.000 0.342 161 F C -1.312 174.315 175.800 -0.288 0.000 1.127 161 F CA -1.560 56.313 58.000 -0.212 0.000 0.975 161 F CB 2.721 41.605 39.000 -0.192 0.000 1.146 161 F HN 0.650 8.980 8.300 0.049 0.000 0.444 162 L N 3.522 124.622 121.223 -0.204 0.000 2.277 162 L HA 0.562 nan 4.340 nan 0.000 0.284 162 L C -1.517 175.047 176.870 -0.509 0.000 1.028 162 L CA -0.807 53.803 54.840 -0.382 0.000 0.835 162 L CB -0.069 41.688 42.059 -0.503 0.000 1.215 162 L HN 0.779 8.878 8.230 -0.218 0.000 0.425 163 L N 3.218 124.296 121.223 -0.240 0.000 2.277 163 L HA 0.378 nan 4.340 nan 0.000 0.284 163 L C -1.371 175.579 176.870 0.133 0.000 1.028 163 L CA -1.179 53.598 54.840 -0.105 0.000 0.835 163 L CB 0.604 42.657 42.059 -0.010 0.000 1.215 163 L HN 0.613 8.776 8.230 -0.111 0.000 0.425 164 W N 2.527 123.905 121.300 0.129 0.000 2.376 164 W HA 0.339 nan 4.660 nan 0.000 0.312 164 W C 0.201 176.825 176.519 0.176 0.000 1.060 164 W CA -2.976 54.431 57.345 0.104 0.000 1.221 164 W CB 0.171 29.619 29.460 -0.019 0.000 1.281 164 W HN 0.255 8.461 8.180 0.043 0.000 0.456 165 G N 4.503 113.517 108.800 0.357 0.000 2.675 165 G HA2 -0.334 nan 3.960 nan 0.000 0.686 165 G HA3 -0.334 nan 3.960 nan 0.000 0.686 165 G C -0.120 174.894 174.900 0.189 0.000 1.215 165 G CA -0.624 44.640 45.100 0.273 0.000 0.777 165 G HN 0.495 8.974 8.290 0.316 0.000 0.638 166 S N 1.554 117.335 115.700 0.135 0.000 2.399 166 S HA -0.360 nan 4.470 nan 0.000 0.231 166 S C 1.680 176.335 174.600 0.092 0.000 1.022 166 S CA 3.002 61.259 58.200 0.094 0.000 0.983 166 S CB -0.041 63.200 63.200 0.068 0.000 0.803 166 S HN 0.456 8.838 8.310 0.120 0.000 0.480 167 H N 1.491 120.583 119.070 0.037 0.000 2.389 167 H HA -0.197 nan 4.556 nan 0.000 0.299 167 H C 0.396 175.747 175.328 0.038 0.000 1.081 167 H CA 2.789 58.852 56.048 0.025 0.000 1.345 167 H CB 0.115 29.877 29.762 0.000 0.000 1.393 167 H HN 0.038 8.429 8.280 0.219 0.020 0.520 168 A N -2.495 120.423 122.820 0.163 0.000 1.935 168 A HA -0.058 nan 4.320 nan 0.000 0.214 168 A C 2.343 179.944 177.584 0.029 0.000 1.178 168 A CA 1.994 54.094 52.037 0.105 0.000 0.640 168 A CB -0.013 19.081 19.000 0.156 0.000 0.825 168 A HN -0.612 7.673 8.150 0.225 0.000 0.447 169 Q N -1.263 118.563 119.800 0.043 0.000 2.291 169 Q HA -0.322 nan 4.340 nan 0.000 0.206 169 Q C 2.756 178.734 176.000 -0.037 0.000 0.976 169 Q CA 2.853 58.662 55.803 0.010 0.000 0.875 169 Q CB -0.312 28.449 28.738 0.038 0.000 0.927 169 Q HN -0.007 8.315 8.270 0.086 0.000 0.450 170 K N -0.430 119.933 120.400 -0.062 0.000 2.283 170 K HA -0.208 nan 4.320 nan 0.000 0.202 170 K C 2.037 178.579 176.600 -0.098 0.000 1.048 170 K CA 2.528 58.761 56.287 -0.089 0.000 0.948 170 K CB -0.254 32.168 32.500 -0.129 0.000 0.742 170 K HN -0.547 7.634 8.250 -0.062 0.032 0.458 171 K N -1.919 118.422 120.400 -0.098 0.000 2.486 171 K HA -0.013 nan 4.320 nan 0.000 0.194 171 K C 1.967 178.488 176.600 -0.131 0.000 1.033 171 K CA 0.588 56.818 56.287 -0.095 0.000 1.004 171 K CB -0.660 31.803 32.500 -0.063 0.000 0.798 171 K HN -0.449 7.605 8.250 -0.088 0.143 0.495 172 G N -1.274 107.448 108.800 -0.131 0.000 2.534 172 G HA2 -0.088 nan 3.960 nan 0.000 0.217 172 G HA3 -0.088 nan 3.960 nan 0.000 0.217 172 G C 0.522 175.324 174.900 -0.163 0.000 1.128 172 G CA 1.188 46.181 45.100 -0.178 0.000 0.784 172 G HN -0.320 7.724 8.290 -0.099 0.187 0.542 173 A N 1.386 124.135 122.820 -0.118 0.000 2.067 173 A HA -0.100 nan 4.320 nan 0.000 0.219 173 A C 1.191 178.714 177.584 -0.101 0.000 1.158 173 A CA 1.917 53.897 52.037 -0.095 0.000 0.661 173 A CB -0.537 18.420 19.000 -0.071 0.000 0.801 173 A HN -0.642 7.405 8.150 -0.105 0.040 0.452 174 I N -3.720 116.777 120.570 -0.123 0.000 2.617 174 I HA -0.280 nan 4.170 nan 0.000 0.256 174 I C 0.074 176.102 176.117 -0.149 0.000 1.167 174 I CA 1.236 62.466 61.300 -0.117 0.000 1.469 174 I CB 0.309 38.241 38.000 -0.113 0.000 1.098 174 I HN -0.866 7.224 8.210 -0.135 0.038 0.436 175 I N -0.240 120.192 120.570 -0.230 0.000 2.474 175 I HA -0.168 nan 4.170 nan 0.000 0.287 175 I C -1.309 174.728 176.117 -0.134 0.000 1.048 175 I CA -0.552 60.581 61.300 -0.279 0.000 1.383 175 I CB 0.589 38.228 38.000 -0.601 0.000 1.412 175 I HN -0.820 7.092 8.210 -0.244 0.152 0.531 176 D N 6.505 126.892 120.400 -0.022 0.000 2.325 176 D HA -0.011 nan 4.640 nan 0.000 0.251 176 D C 0.172 176.493 176.300 0.035 0.000 1.196 176 D CA -0.131 53.881 54.000 0.020 0.000 0.866 176 D CB 1.228 42.061 40.800 0.056 0.000 1.101 176 D HN -0.057 8.664 8.370 0.030 -0.333 0.476 177 K N 5.053 125.452 120.400 -0.002 0.000 2.504 177 K HA -0.167 nan 4.320 nan 0.000 0.195 177 K C 1.123 177.751 176.600 0.047 0.000 1.036 177 K CA 2.014 58.304 56.287 0.005 0.000 0.984 177 K CB 0.015 32.503 32.500 -0.020 0.000 0.788 177 K HN 0.506 8.745 8.250 -0.017 0.000 0.488 178 Q N -3.489 116.337 119.800 0.043 0.000 2.392 178 Q HA -0.019 nan 4.340 nan 0.000 0.219 178 Q C 1.152 177.182 176.000 0.049 0.000 0.895 178 Q CA 1.435 57.272 55.803 0.058 0.000 0.929 178 Q CB 0.785 29.545 28.738 0.037 0.000 1.077 178 Q HN -0.141 8.378 8.270 0.028 -0.232 0.532 179 R N -0.795 119.693 120.500 -0.021 0.000 2.223 179 R HA -0.013 nan 4.340 nan 0.000 0.198 179 R C -0.473 175.620 176.300 -0.345 0.000 0.984 179 R CA 1.290 57.279 56.100 -0.185 0.000 1.018 179 R CB 1.554 31.681 30.300 -0.288 0.000 0.945 179 R HN -0.552 7.900 8.270 -0.001 -0.182 0.479 180 H N -5.208 113.950 119.070 0.146 0.000 2.908 180 H HA 0.559 nan 4.556 nan 0.000 0.350 180 H C -1.415 173.913 175.328 0.000 0.000 1.217 180 H CA -1.137 55.006 56.048 0.158 0.000 1.168 180 H CB 3.536 33.432 29.762 0.224 0.000 1.891 180 H HN -0.532 7.794 8.280 0.076 0.000 0.566 181 H N 1.883 120.813 119.070 -0.234 0.000 2.587 181 H HA 0.257 nan 4.556 nan 0.000 0.325 181 H C -2.025 173.143 175.328 -0.266 0.000 1.012 181 H CA -1.398 54.307 56.048 -0.571 0.000 1.213 181 H CB 2.012 30.840 29.762 -1.557 0.000 1.431 181 H HN 0.433 8.752 8.280 0.066 0.000 0.492 182 V N 7.210 126.887 119.914 -0.394 0.000 2.347 182 V HA 0.413 nan 4.120 nan 0.000 0.280 182 V C -0.968 174.877 176.094 -0.415 0.000 1.021 182 V CA -0.902 61.215 62.300 -0.305 0.000 0.847 182 V CB 0.648 32.345 31.823 -0.210 0.000 0.990 182 V HN 0.602 8.567 8.190 -0.375 0.000 0.444 183 L N 9.312 130.298 121.223 -0.395 0.000 2.305 183 L HA 0.454 nan 4.340 nan 0.000 0.284 183 L C -1.214 175.566 176.870 -0.150 0.000 1.013 183 L CA -0.913 53.665 54.840 -0.435 0.000 0.819 183 L CB 1.683 43.236 42.059 -0.844 0.000 1.227 183 L HN 0.984 9.023 8.230 -0.319 0.000 0.417 184 K N 2.659 123.087 120.400 0.047 0.000 2.156 184 K HA 0.883 nan 4.320 nan 0.000 0.250 184 K C -1.644 175.153 176.600 0.330 0.000 0.955 184 K CA -1.324 55.082 56.287 0.199 0.000 0.855 184 K CB 2.545 35.096 32.500 0.085 0.000 1.101 184 K HN 0.385 8.633 8.250 -0.003 0.000 0.434 185 A N 0.611 123.619 122.820 0.313 0.000 2.586 185 A HA 0.421 nan 4.320 nan 0.000 0.291 185 A C -3.518 174.160 177.584 0.157 0.000 1.062 185 A CA -1.500 50.623 52.037 0.142 0.000 0.666 185 A CB 1.231 20.159 19.000 -0.120 0.000 1.281 185 A HN 0.112 8.566 8.150 0.335 -0.103 0.421 186 P HA -0.065 nan 4.420 nan 0.000 0.271 186 P C -1.753 175.574 177.300 0.044 0.000 1.233 186 P CA -0.331 62.812 63.100 0.071 0.000 0.789 186 P CB 0.508 32.221 31.700 0.021 0.000 0.951 187 H N 1.691 120.737 119.070 -0.041 0.000 2.815 187 H HA 0.007 nan 4.556 nan 0.000 0.350 187 H C -0.196 174.853 175.328 -0.465 0.000 1.080 187 H CA -0.828 55.137 56.048 -0.139 0.000 1.433 187 H CB 1.107 30.843 29.762 -0.043 0.000 1.432 187 H HN 0.181 8.564 8.280 0.171 0.000 0.592 188 P HA -0.089 nan 4.420 nan 0.000 0.239 188 P C -0.569 176.340 177.300 -0.652 0.000 1.184 188 P CA 0.275 62.467 63.100 -1.513 0.000 0.760 188 P CB 0.227 30.658 31.700 -2.115 0.000 0.884 189 S N 1.986 117.621 115.700 -0.109 0.000 2.563 189 S HA -0.018 nan 4.470 nan 0.000 0.284 189 S C -0.144 174.405 174.600 -0.085 0.000 1.331 189 S CA -1.472 56.746 58.200 0.029 0.000 1.047 189 S CB 0.952 64.234 63.200 0.135 0.000 0.859 189 S HN -0.635 7.695 8.310 0.199 0.100 0.514 190 P HA -0.258 nan 4.420 nan 0.000 0.217 190 P C 0.641 177.962 177.300 0.034 0.000 1.148 190 P CA 2.554 65.656 63.100 0.003 0.000 0.834 190 P CB -0.103 31.618 31.700 0.035 0.000 0.783 191 L N -4.333 116.902 121.223 0.019 0.000 2.131 191 L HA -0.161 nan 4.340 nan 0.000 0.210 191 L C 0.813 177.702 176.870 0.032 0.000 1.092 191 L CA 2.196 57.053 54.840 0.028 0.000 0.759 191 L CB 0.247 42.312 42.059 0.009 0.000 0.903 191 L HN -0.638 7.573 8.230 0.008 0.023 0.435 192 S N -3.777 111.926 115.700 0.004 0.000 2.733 192 S HA 0.050 nan 4.470 nan 0.000 0.247 192 S C 1.788 176.352 174.600 -0.060 0.000 1.043 192 S CA 0.185 58.385 58.200 -0.001 0.000 1.066 192 S CB 1.679 64.885 63.200 0.008 0.000 1.045 192 S HN -0.354 7.820 8.310 -0.019 0.125 0.586 193 A N 4.022 126.745 122.820 -0.161 0.000 1.917 193 A HA -0.352 nan 4.320 nan 0.000 0.219 193 A C 0.627 178.041 177.584 -0.284 0.000 1.182 193 A CA 3.429 55.212 52.037 -0.424 0.000 0.633 193 A CB -0.823 17.798 19.000 -0.632 0.000 0.819 193 A HN 0.161 8.238 8.150 -0.122 0.000 0.448 194 H N -4.404 114.739 119.070 0.123 0.000 2.547 194 H HA 0.045 nan 4.556 nan 0.000 0.266 194 H C 0.938 176.328 175.328 0.103 0.000 0.988 194 H CA 1.199 57.379 56.048 0.220 0.000 1.147 194 H CB -0.038 29.838 29.762 0.191 0.000 1.365 194 H HN 0.025 8.377 8.280 0.120 0.000 0.589 195 R N -2.216 118.360 120.500 0.126 0.000 2.466 195 R HA 0.124 nan 4.340 nan 0.000 0.279 195 R C 0.053 176.372 176.300 0.031 0.000 0.976 195 R CA -1.095 55.050 56.100 0.075 0.000 1.081 195 R CB -0.433 29.899 30.300 0.053 0.000 1.215 195 R HN -0.097 8.019 8.270 0.074 0.198 0.546 196 G N -3.000 105.806 108.800 0.009 0.000 2.613 196 G HA2 -0.264 nan 3.960 nan 0.000 0.199 196 G HA3 -0.264 nan 3.960 nan 0.000 0.199 196 G C -0.621 174.184 174.900 -0.159 0.000 0.991 196 G CA -0.156 44.914 45.100 -0.050 0.000 0.756 196 G HN -0.406 7.829 8.290 0.037 0.078 0.515 197 F N 3.127 122.868 119.950 -0.348 0.000 2.118 197 F HA 0.027 nan 4.527 nan 0.000 0.293 197 F C -0.562 174.947 175.800 -0.486 0.000 1.102 197 F CA 1.863 59.518 58.000 -0.576 0.000 1.247 197 F CB 1.309 39.826 39.000 -0.805 0.000 1.017 197 F HN -0.777 7.467 8.300 -0.093 0.000 0.475 198 F N -0.935 118.833 119.950 -0.304 0.000 2.578 198 F HA -0.281 nan 4.527 nan 0.000 0.381 198 F C 0.494 176.124 175.800 -0.285 0.000 1.069 198 F CA 1.500 59.315 58.000 -0.309 0.000 1.231 198 F CB -1.061 37.845 39.000 -0.157 0.000 1.086 198 F HN -0.489 7.603 8.300 -0.346 0.000 0.564 199 G N 3.414 112.141 108.800 -0.122 0.000 2.194 199 G HA2 -0.367 nan 3.960 nan 0.000 0.236 199 G HA3 -0.367 nan 3.960 nan 0.000 0.236 199 G C 0.715 175.495 174.900 -0.200 0.000 0.987 199 G CA 0.329 45.358 45.100 -0.118 0.000 0.635 199 G HN -0.072 8.542 8.290 -0.153 -0.416 0.520 200 C N -1.520 117.545 119.300 -0.391 0.000 2.419 200 C HA -0.074 nan 4.460 nan 0.000 0.281 200 C C 1.062 175.907 174.990 -0.242 0.000 1.336 200 C CA -0.321 58.445 59.018 -0.421 0.000 1.770 200 C CB 0.286 27.496 27.740 -0.883 0.000 1.929 200 C HN -0.148 7.587 8.230 -0.546 0.168 0.509 201 N N 0.173 118.715 118.700 -0.264 0.000 2.741 201 N HA -0.394 nan 4.740 nan 0.000 0.250 201 N C -0.284 175.200 175.510 -0.044 0.000 1.115 201 N CA 1.019 54.001 53.050 -0.113 0.000 0.724 201 N CB -1.785 36.682 38.487 -0.033 0.000 1.090 201 N HN -0.231 8.090 8.380 -0.367 -0.161 0.558 202 H N -1.503 117.350 119.070 -0.362 0.000 2.387 202 H HA -0.354 nan 4.556 nan 0.000 0.299 202 H C 1.703 176.796 175.328 -0.392 0.000 1.099 202 H CA 3.028 58.849 56.048 -0.378 0.000 1.315 202 H CB 0.061 29.571 29.762 -0.419 0.000 1.380 202 H HN -0.751 7.281 8.280 -0.367 0.027 0.513 203 F N -3.416 116.452 119.950 -0.137 0.000 2.186 203 F HA -0.206 nan 4.527 nan 0.000 0.299 203 F C 1.841 177.642 175.800 0.002 0.000 1.090 203 F CA 3.641 61.432 58.000 -0.349 0.000 1.307 203 F CB -0.926 37.534 39.000 -0.900 0.000 1.019 203 F HN 0.018 8.052 8.300 -0.442 0.000 0.489 204 V N 0.607 120.617 119.914 0.159 0.000 2.323 204 V HA -0.348 nan 4.120 nan 0.000 0.244 204 V C 1.892 178.090 176.094 0.172 0.000 1.041 204 V CA 3.937 66.340 62.300 0.172 0.000 1.025 204 V CB -0.760 31.126 31.823 0.104 0.000 0.656 204 V HN -0.705 7.541 8.190 0.093 0.000 0.451 205 L N -1.032 120.268 121.223 0.128 0.000 2.042 205 L HA -0.380 nan 4.340 nan 0.000 0.210 205 L C 1.960 178.950 176.870 0.199 0.000 1.076 205 L CA 2.899 57.825 54.840 0.142 0.000 0.749 205 L CB -1.601 40.509 42.059 0.085 0.000 0.893 205 L HN -0.116 8.167 8.230 0.089 0.000 0.432 206 A N -1.161 121.771 122.820 0.187 0.000 1.883 206 A HA -0.405 nan 4.320 nan 0.000 0.217 206 A C 2.252 180.027 177.584 0.317 0.000 1.186 206 A CA 3.443 55.630 52.037 0.250 0.000 0.624 206 A CB -0.865 18.322 19.000 0.312 0.000 0.822 206 A HN 0.302 8.533 8.150 0.135 0.000 0.444 207 N N -2.206 116.687 118.700 0.322 0.000 2.270 207 N HA -0.246 nan 4.740 nan 0.000 0.181 207 N C 2.080 177.700 175.510 0.184 0.000 1.016 207 N CA 2.551 55.744 53.050 0.239 0.000 0.870 207 N CB -0.280 38.354 38.487 0.245 0.000 0.979 207 N HN -0.545 8.054 8.380 0.365 0.000 0.431 208 Q N 1.539 121.455 119.800 0.193 0.000 2.084 208 Q HA -0.300 nan 4.340 nan 0.000 0.202 208 Q C 1.992 178.084 176.000 0.153 0.000 0.978 208 Q CA 3.603 59.494 55.803 0.146 0.000 0.844 208 Q CB 0.161 28.985 28.738 0.143 0.000 0.898 208 Q HN 0.076 8.387 8.270 0.214 0.087 0.426 209 W N -0.280 121.028 121.300 0.014 0.000 2.358 209 W HA -0.317 nan 4.660 nan 0.000 0.303 209 W C 1.749 178.255 176.519 -0.021 0.000 1.208 209 W CA 3.459 60.780 57.345 -0.040 0.000 1.274 209 W CB 0.161 29.594 29.460 -0.046 0.000 1.138 209 W HN -0.168 8.237 8.180 0.374 0.000 0.515 210 L N -2.470 118.859 121.223 0.176 0.000 2.017 210 L HA -0.563 nan 4.340 nan 0.000 0.208 210 L C 2.320 179.152 176.870 -0.063 0.000 1.073 210 L CA 3.268 58.134 54.840 0.044 0.000 0.745 210 L CB -0.465 41.655 42.059 0.102 0.000 0.894 210 L HN -0.598 7.817 8.230 0.307 0.000 0.432 211 E N -1.049 119.138 120.200 -0.022 0.000 2.077 211 E HA -0.416 nan 4.350 nan 0.000 0.193 211 E C 3.103 179.648 176.600 -0.092 0.000 0.989 211 E CA 3.256 59.631 56.400 -0.041 0.000 0.800 211 E CB -0.407 29.290 29.700 -0.006 0.000 0.746 211 E HN -0.004 8.375 8.360 0.032 0.000 0.452 212 Q N -0.948 118.775 119.800 -0.128 0.000 2.181 212 Q HA -0.240 nan 4.340 nan 0.000 0.205 212 Q C 1.703 177.558 176.000 -0.242 0.000 0.980 212 Q CA 2.667 58.362 55.803 -0.179 0.000 0.862 212 Q CB -0.055 28.550 28.738 -0.222 0.000 0.905 212 Q HN -0.192 8.018 8.270 -0.100 0.000 0.429 213 R N -2.773 117.537 120.500 -0.317 0.000 2.391 213 R HA 0.085 nan 4.340 nan 0.000 0.249 213 R C -0.095 176.101 176.300 -0.174 0.000 0.957 213 R CA -0.660 55.259 56.100 -0.302 0.000 1.093 213 R CB -0.363 29.678 30.300 -0.431 0.000 1.156 213 R HN -0.667 7.282 8.270 -0.340 0.118 0.526 214 G N -0.453 108.269 108.800 -0.131 0.000 2.295 214 G HA2 -0.434 nan 3.960 nan 0.000 0.287 214 G HA3 -0.434 nan 3.960 nan 0.000 0.287 214 G C -0.824 174.036 174.900 -0.068 0.000 1.055 214 G CA 0.553 45.602 45.100 -0.085 0.000 0.922 214 G HN -0.088 7.916 8.290 -0.137 0.203 0.503 215 E N -1.090 119.070 120.200 -0.066 0.000 2.263 215 E HA 0.149 nan 4.350 nan 0.000 0.264 215 E C -1.272 175.308 176.600 -0.034 0.000 0.923 215 E CA -1.511 54.863 56.400 -0.043 0.000 0.802 215 E CB 2.187 31.867 29.700 -0.033 0.000 1.228 215 E HN -0.256 8.057 8.360 -0.079 0.000 0.417 216 T N 3.976 118.512 114.554 -0.031 0.000 2.799 216 T HA 0.104 nan 4.350 nan 0.000 0.296 216 T C -1.458 173.213 174.700 -0.049 0.000 0.947 216 T CA -1.520 60.557 62.100 -0.037 0.000 1.141 216 T CB -0.945 67.900 68.868 -0.039 0.000 0.891 216 T HN 0.163 8.385 8.240 -0.029 0.000 0.533 217 P HA 0.125 nan 4.420 nan 0.000 0.270 217 P C -1.325 175.868 177.300 -0.179 0.000 1.223 217 P CA -0.448 62.608 63.100 -0.072 0.000 0.785 217 P CB 0.559 32.242 31.700 -0.027 0.000 0.923 218 I N 0.645 121.008 120.570 -0.345 0.000 2.441 218 I HA -0.117 nan 4.170 nan 0.000 0.287 218 I C -0.235 175.458 176.117 -0.708 0.000 1.049 218 I CA -1.089 59.816 61.300 -0.659 0.000 1.381 218 I CB -0.260 36.962 38.000 -1.296 0.000 1.409 218 I HN 0.177 8.565 8.210 -0.290 -0.353 0.523 219 D N 5.844 125.969 120.400 -0.459 0.000 2.380 219 D HA -0.084 nan 4.640 nan 0.000 0.230 219 D C -0.489 175.669 176.300 -0.237 0.000 1.154 219 D CA -1.218 52.644 54.000 -0.230 0.000 0.859 219 D CB -0.118 40.640 40.800 -0.069 0.000 1.045 219 D HN 0.139 8.426 8.370 -0.383 -0.148 0.495 220 W N 2.771 124.056 121.300 -0.025 0.000 2.961 220 W HA -0.186 nan 4.660 nan 0.000 0.240 220 W C 0.216 176.973 176.519 0.397 0.000 1.305 220 W CA -0.865 56.434 57.345 -0.075 0.000 1.465 220 W CB 0.221 29.523 29.460 -0.265 0.000 1.135 220 W HN -0.251 7.908 8.180 -0.034 0.000 0.688 221 M N 1.414 121.322 119.600 0.513 0.000 2.220 221 M HA 0.081 nan 4.480 nan 0.000 0.343 221 M C -2.484 174.032 176.300 0.361 0.000 1.470 221 M CA -2.718 52.807 55.300 0.375 0.000 1.161 221 M CB 0.475 33.150 32.600 0.125 0.000 1.737 221 M HN -0.752 7.940 8.290 0.335 -0.201 0.464 222 P HA 0.051 nan 4.420 nan 0.000 0.271 222 P C -1.859 175.624 177.300 0.304 0.000 1.220 222 P CA -0.354 62.949 63.100 0.338 0.000 0.768 222 P CB 0.061 31.878 31.700 0.196 0.000 0.848 223 V N 4.351 124.434 119.914 0.282 0.000 2.555 223 V HA 0.169 nan 4.120 nan 0.000 0.302 223 V C -0.696 175.486 176.094 0.148 0.000 1.038 223 V CA -0.979 61.440 62.300 0.199 0.000 0.887 223 V CB 2.552 34.452 31.823 0.128 0.000 0.991 223 V HN 0.307 8.661 8.190 0.273 0.000 0.434 224 L N 5.963 127.204 121.223 0.030 0.000 2.349 224 L HA 0.365 nan 4.340 nan 0.000 0.275 224 L C -1.159 175.709 176.870 -0.003 0.000 1.115 224 L CA -2.285 52.517 54.840 -0.064 0.000 0.820 224 L CB -0.806 41.122 42.059 -0.217 0.000 1.135 224 L HN 0.219 8.472 8.230 0.037 0.000 0.445 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.113 63.100 0.022 0.000 0.800 225 P CB 0.000 31.727 31.700 0.044 0.000 0.726