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 3hr5_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQSLV HNNANTYLHW YQQKPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYcSQNTLVP DATA SEQUENCE WTFGQGTKVE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.021 54.000 0.035 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 2.590 123.183 120.570 0.038 0.000 2.312 2 I HA 0.174 4.345 4.170 0.001 0.000 0.290 2 I C 0.266 176.405 176.117 0.037 0.000 1.008 2 I CA -0.584 60.736 61.300 0.035 0.000 1.226 2 I CB 1.569 39.585 38.000 0.027 0.000 1.371 2 I HN 0.134 nan 8.210 nan 0.000 0.468 3 Q N 7.217 127.042 119.800 0.040 0.000 2.294 3 Q HA 0.390 4.730 4.340 0.001 0.000 0.257 3 Q C -0.961 175.069 176.000 0.050 0.000 0.955 3 Q CA 0.017 55.848 55.803 0.047 0.000 0.936 3 Q CB 0.941 29.707 28.738 0.046 0.000 1.188 3 Q HN 0.450 nan 8.270 nan 0.000 0.420 4 M N 3.618 123.252 119.600 0.056 0.000 2.066 4 M HA 0.325 4.805 4.480 0.001 0.000 0.340 4 M C -0.783 175.564 176.300 0.078 0.000 1.053 4 M CA -0.259 55.074 55.300 0.055 0.000 0.983 4 M CB 1.091 33.708 32.600 0.030 0.000 1.520 4 M HN 0.471 nan 8.290 nan 0.000 0.428 5 T N 3.543 118.145 114.554 0.079 0.000 2.770 5 T HA 0.443 4.793 4.350 0.001 0.000 0.283 5 T C -0.021 174.742 174.700 0.105 0.000 0.988 5 T CA -0.503 61.649 62.100 0.087 0.000 0.957 5 T CB 1.687 70.599 68.868 0.074 0.000 0.930 5 T HN 0.524 nan 8.240 nan 0.000 0.443 6 Q N 1.386 121.256 119.800 0.116 0.000 2.226 6 Q HA 0.694 5.034 4.340 0.001 0.000 0.256 6 Q C -0.696 175.379 176.000 0.125 0.000 0.962 6 Q CA -0.660 55.231 55.803 0.147 0.000 0.887 6 Q CB 1.614 30.452 28.738 0.166 0.000 1.282 6 Q HN 0.530 nan 8.270 nan 0.000 0.449 7 S N 2.202 117.985 115.700 0.138 0.000 2.619 7 S HA 0.488 4.959 4.470 0.001 0.000 0.280 7 S C -2.486 172.173 174.600 0.097 0.000 1.150 7 S CA -1.021 57.240 58.200 0.102 0.000 0.978 7 S CB 1.601 64.852 63.200 0.084 0.000 1.041 7 S HN 0.447 nan 8.310 nan 0.000 0.485 8 P HA 0.379 nan 4.420 nan 0.000 0.297 8 P C 0.183 177.532 177.300 0.080 0.000 1.303 8 P CA -0.440 62.703 63.100 0.073 0.000 0.753 8 P CB 0.570 32.308 31.700 0.062 0.000 1.281 9 S N -1.768 113.974 115.700 0.070 0.000 2.478 9 S HA 0.089 4.559 4.470 0.001 0.000 0.222 9 S C 0.957 175.597 174.600 0.067 0.000 1.008 9 S CA 0.422 58.661 58.200 0.065 0.000 0.928 9 S CB -0.298 62.937 63.200 0.058 0.000 0.781 9 S HN 0.764 nan 8.310 nan 0.000 0.518 10 S N 0.558 116.303 115.700 0.076 0.000 2.588 10 S HA 0.746 5.216 4.470 0.001 0.000 0.269 10 S C -1.658 172.997 174.600 0.093 0.000 1.157 10 S CA -1.101 57.155 58.200 0.093 0.000 0.824 10 S CB 1.483 64.741 63.200 0.097 0.000 1.126 10 S HN 0.380 nan 8.310 nan 0.000 0.464 11 L N -1.580 119.710 121.223 0.112 0.000 2.653 11 L HA 0.913 5.254 4.340 0.001 0.000 0.257 11 L C -1.114 175.831 176.870 0.126 0.000 0.969 11 L CA -0.607 54.293 54.840 0.100 0.000 0.869 11 L CB 1.630 43.734 42.059 0.076 0.000 1.439 11 L HN 0.587 nan 8.230 nan 0.000 0.414 12 S N 0.923 116.691 115.700 0.113 0.000 2.478 12 S HA 0.971 5.441 4.470 0.001 0.000 0.312 12 S C -0.399 174.257 174.600 0.093 0.000 1.094 12 S CA -0.070 58.208 58.200 0.130 0.000 1.081 12 S CB 1.519 64.809 63.200 0.150 0.000 1.007 12 S HN 1.102 nan 8.310 nan 0.000 0.475 13 A N 2.377 125.247 122.820 0.083 0.000 2.498 13 A HA 0.834 5.155 4.320 0.001 0.000 0.298 13 A C -0.145 177.457 177.584 0.031 0.000 1.075 13 A CA -0.731 51.334 52.037 0.046 0.000 0.714 13 A CB 1.283 20.299 19.000 0.026 0.000 1.299 13 A HN 0.629 nan 8.150 nan 0.000 0.407 14 S N -0.370 115.335 115.700 0.009 0.000 2.624 14 S HA 0.432 4.903 4.470 0.001 0.000 0.263 14 S C 0.376 174.963 174.600 -0.022 0.000 1.287 14 S CA -0.570 57.622 58.200 -0.013 0.000 0.990 14 S CB 0.987 64.178 63.200 -0.016 0.000 0.950 14 S HN 0.685 nan 8.310 nan 0.000 0.561 15 V N 1.673 121.565 119.914 -0.036 0.000 2.673 15 V HA 0.403 4.523 4.120 0.001 0.000 0.303 15 V C 1.491 177.562 176.094 -0.037 0.000 1.046 15 V CA 1.351 63.629 62.300 -0.036 0.000 1.126 15 V CB -0.120 31.678 31.823 -0.042 0.000 0.934 15 V HN 1.264 nan 8.190 nan 0.000 0.487 16 G N 3.658 112.431 108.800 -0.045 0.000 2.217 16 G HA2 -0.201 3.759 3.960 0.001 0.000 0.246 16 G HA3 -0.201 3.759 3.960 0.001 0.000 0.246 16 G C -0.035 174.835 174.900 -0.051 0.000 0.990 16 G CA 0.101 45.171 45.100 -0.049 0.000 0.627 16 G HN 0.690 nan 8.290 nan 0.000 0.522 17 D N 0.149 120.521 120.400 -0.046 0.000 2.382 17 D HA 0.435 5.076 4.640 0.001 0.000 0.240 17 D C 0.868 177.129 176.300 -0.065 0.000 1.146 17 D CA -0.114 53.860 54.000 -0.044 0.000 0.897 17 D CB 0.530 41.313 40.800 -0.029 0.000 1.197 17 D HN 0.413 nan 8.370 nan 0.000 0.432 18 R N 1.152 121.614 120.500 -0.063 0.000 2.254 18 R HA 0.438 4.778 4.340 0.001 0.000 0.318 18 R C -1.399 174.856 176.300 -0.075 0.000 1.031 18 R CA -0.460 55.593 56.100 -0.080 0.000 0.905 18 R CB 0.464 30.722 30.300 -0.070 0.000 1.050 18 R HN 0.157 nan 8.270 nan 0.000 0.456 19 V N 3.715 123.568 119.914 -0.102 0.000 2.588 19 V HA 0.357 4.477 4.120 0.001 0.000 0.304 19 V C -0.467 175.551 176.094 -0.126 0.000 1.042 19 V CA -0.631 61.610 62.300 -0.099 0.000 0.877 19 V CB 2.267 34.025 31.823 -0.108 0.000 0.996 19 V HN 0.824 nan 8.190 nan 0.000 0.425 20 T N 6.178 120.673 114.554 -0.098 0.000 2.812 20 T HA 0.658 5.009 4.350 0.001 0.000 0.282 20 T C -0.465 174.184 174.700 -0.085 0.000 0.990 20 T CA -0.167 61.871 62.100 -0.103 0.000 0.960 20 T CB 0.922 69.753 68.868 -0.061 0.000 0.948 20 T HN 0.389 nan 8.240 nan 0.000 0.438 21 I N 2.661 123.150 120.570 -0.134 0.000 2.406 21 I HA 0.357 4.528 4.170 0.001 0.000 0.290 21 I C 0.273 176.438 176.117 0.079 0.000 0.999 21 I CA -0.702 60.571 61.300 -0.045 0.000 1.124 21 I CB 1.989 39.931 38.000 -0.097 0.000 1.289 21 I HN 0.444 nan 8.210 nan 0.000 0.441 22 T N 4.849 119.515 114.554 0.187 0.000 2.829 22 T HA 0.279 4.629 4.350 0.001 0.000 0.282 22 T C -0.786 174.133 174.700 0.365 0.000 0.990 22 T CA -0.274 61.979 62.100 0.254 0.000 1.028 22 T CB 1.257 70.211 68.868 0.143 0.000 0.951 22 T HN 0.627 nan 8.240 nan 0.000 0.460 23 c N 4.813 123.666 118.600 0.421 0.000 2.408 23 c HA 0.772 5.342 4.570 0.001 0.000 0.321 23 c C -0.164 174.066 174.090 0.233 0.000 1.245 23 c CA -0.835 55.661 56.329 0.278 0.000 1.523 23 c CB 0.218 42.787 42.510 0.098 0.000 2.178 23 c HN 1.023 nan 8.230 nan 0.000 0.488 24 R N 4.492 125.084 120.500 0.154 0.000 2.494 24 R HA 0.620 4.960 4.340 0.001 0.000 0.305 24 R C -0.650 175.718 176.300 0.113 0.000 0.959 24 R CA -0.111 56.058 56.100 0.116 0.000 0.864 24 R CB 1.526 31.870 30.300 0.074 0.000 1.159 24 R HN 0.788 nan 8.270 nan 0.000 0.446 25 S N 0.967 116.741 115.700 0.124 0.000 2.616 25 S HA 0.111 4.582 4.470 0.001 0.000 0.277 25 S C 0.822 175.459 174.600 0.063 0.000 1.234 25 S CA -0.560 57.704 58.200 0.107 0.000 1.028 25 S CB 1.689 64.988 63.200 0.165 0.000 0.988 25 S HN 0.767 nan 8.310 nan 0.000 0.522 26 S N 1.014 116.745 115.700 0.052 0.000 2.575 26 S HA 0.262 4.733 4.470 0.001 0.000 0.215 26 S C 0.209 174.830 174.600 0.035 0.000 0.966 26 S CA -0.217 58.006 58.200 0.038 0.000 0.911 26 S CB -0.032 63.189 63.200 0.036 0.000 0.780 26 S HN 0.691 nan 8.310 nan 0.000 0.514 27 Q N 1.312 121.138 119.800 0.044 0.000 2.438 27 Q HA 0.356 4.696 4.340 0.001 0.000 0.272 27 Q C -1.106 174.929 176.000 0.059 0.000 0.994 27 Q CA -0.408 55.419 55.803 0.041 0.000 0.887 27 Q CB 1.997 30.758 28.738 0.037 0.000 1.432 27 Q HN 0.382 nan 8.270 nan 0.000 0.392 28 S N 3.056 118.786 115.700 0.051 0.000 2.560 28 S HA 0.145 4.615 4.470 0.001 0.000 0.284 28 S C 0.550 175.203 174.600 0.088 0.000 1.327 28 S CA -0.139 58.103 58.200 0.071 0.000 1.055 28 S CB 0.306 63.532 63.200 0.043 0.000 0.868 28 S HN 0.669 nan 8.310 nan 0.000 0.506 29 L N 3.073 124.378 121.223 0.137 0.000 2.667 29 L HA 0.241 4.581 4.340 0.001 0.000 0.232 29 L C -0.185 176.729 176.870 0.074 0.000 1.138 29 L CA -0.371 54.521 54.840 0.086 0.000 0.921 29 L CB 0.063 42.130 42.059 0.014 0.000 1.180 29 L HN 0.508 nan 8.230 nan 0.000 0.487 30 V N 1.028 120.990 119.914 0.081 0.000 2.450 30 V HA -0.032 4.088 4.120 0.001 0.000 0.281 30 V C 0.808 176.962 176.094 0.099 0.000 1.019 30 V CA -0.060 62.277 62.300 0.063 0.000 1.062 30 V CB 0.002 31.852 31.823 0.045 0.000 0.979 30 V HN 0.263 nan 8.190 nan 0.000 0.477 31 H N 4.741 123.829 119.070 0.031 0.000 2.639 31 H HA 0.135 4.691 4.556 0.001 0.000 0.373 31 H C 0.960 176.324 175.328 0.060 0.000 1.372 31 H CA -0.296 55.806 56.048 0.091 0.000 1.448 31 H CB 0.964 30.856 29.762 0.217 0.000 1.544 31 H HN 0.592 nan 8.280 nan 0.000 0.615 32 N N 0.745 119.297 118.700 -0.246 0.000 2.309 32 N HA -0.179 4.561 4.740 0.001 0.000 0.182 32 N C 1.119 176.700 175.510 0.120 0.000 1.018 32 N CA 1.061 54.072 53.050 -0.064 0.000 0.876 32 N CB -0.338 38.065 38.487 -0.141 0.000 0.972 32 N HN 0.591 nan 8.380 nan 0.000 0.434 33 N N 0.406 119.319 118.700 0.355 0.000 2.515 33 N HA 0.100 4.841 4.740 0.001 0.000 0.191 33 N C 0.612 176.200 175.510 0.129 0.000 1.182 33 N CA 0.773 53.969 53.050 0.243 0.000 0.879 33 N CB 0.019 38.668 38.487 0.270 0.000 0.984 33 N HN 0.118 nan 8.380 nan 0.000 0.453 34 A N -2.094 120.789 122.820 0.106 0.000 3.601 34 A HA -0.276 4.044 4.320 0.001 0.000 0.266 34 A C 0.005 177.577 177.584 -0.020 0.000 1.077 34 A CA 0.826 52.886 52.037 0.038 0.000 1.228 34 A CB -2.518 16.496 19.000 0.024 0.000 1.099 34 A HN 0.499 nan 8.150 nan 0.000 0.916 35 N N 0.156 118.812 118.700 -0.073 0.000 2.483 35 N HA 0.504 5.244 4.740 0.001 0.000 0.269 35 N C 0.032 175.316 175.510 -0.377 0.000 1.209 35 N CA 0.938 53.805 53.050 -0.305 0.000 0.969 35 N CB 1.072 39.216 38.487 -0.572 0.000 1.173 35 N HN 0.520 nan 8.380 nan 0.000 0.475 36 T N 0.805 115.094 114.554 -0.440 0.000 2.912 36 T HA 0.317 4.667 4.350 0.001 0.000 0.326 36 T C -0.921 173.490 174.700 -0.483 0.000 1.080 36 T CA -0.559 61.346 62.100 -0.326 0.000 1.000 36 T CB -0.695 68.117 68.868 -0.093 0.000 1.008 36 T HN 0.313 nan 8.240 nan 0.000 0.473 37 Y N 5.041 125.199 120.300 -0.237 0.000 2.623 37 Y HA 0.393 4.944 4.550 0.001 0.000 0.341 37 Y C 0.291 175.682 175.900 -0.849 0.000 1.292 37 Y CA -0.755 57.089 58.100 -0.428 0.000 1.840 37 Y CB -0.056 38.251 38.460 -0.256 0.000 1.865 37 Y HN 0.509 nan 8.280 nan 0.000 0.440 38 L N 2.793 123.510 121.223 -0.843 0.000 2.296 38 L HA 0.536 4.877 4.340 0.001 0.000 0.286 38 L C -0.939 175.371 176.870 -0.933 0.000 1.023 38 L CA -0.295 53.952 54.840 -0.989 0.000 0.812 38 L CB 0.627 41.961 42.059 -1.208 0.000 1.223 38 L HN 0.407 nan 8.230 nan 0.000 0.421 39 H N 2.014 120.863 119.070 -0.368 0.000 2.797 39 H HA 0.568 5.124 4.556 -0.000 0.000 0.372 39 H C -1.720 173.387 175.328 -0.368 0.000 1.168 39 H CA -0.528 55.361 56.048 -0.265 0.000 1.163 39 H CB 1.260 30.897 29.762 -0.209 0.000 1.778 39 H HN 0.553 nan 8.280 nan 0.000 0.551 40 W N 1.115 122.336 121.300 -0.130 0.000 2.702 40 W HA 0.482 5.142 4.660 -0.000 0.000 0.331 40 W C -1.289 175.072 176.519 -0.262 0.000 1.049 40 W CA -0.563 56.753 57.345 -0.047 0.000 1.230 40 W CB 1.213 30.685 29.460 0.020 0.000 1.408 40 W HN 0.449 nan 8.180 nan 0.000 0.492 41 Y N 1.300 121.874 120.300 0.458 0.000 2.485 41 Y HA 0.390 4.942 4.550 0.002 0.000 0.345 41 Y C -0.042 176.015 175.900 0.263 0.000 0.998 41 Y CA -1.251 57.028 58.100 0.299 0.000 1.059 41 Y CB 2.187 40.803 38.460 0.260 0.000 1.234 41 Y HN 0.283 nan 8.280 nan 0.000 0.461 42 Q N 2.915 122.836 119.800 0.202 0.000 2.331 42 Q HA 0.345 4.686 4.340 0.001 0.000 0.267 42 Q C -1.549 174.398 176.000 -0.088 0.000 1.006 42 Q CA -0.840 54.875 55.803 -0.147 0.000 0.818 42 Q CB 1.689 30.282 28.738 -0.240 0.000 1.276 42 Q HN 0.797 nan 8.270 nan 0.000 0.450 43 Q N 3.909 123.617 119.800 -0.153 0.000 2.327 43 Q HA 0.355 4.696 4.340 0.001 0.000 0.270 43 Q C -1.306 174.580 176.000 -0.190 0.000 1.022 43 Q CA -0.476 55.274 55.803 -0.089 0.000 0.773 43 Q CB 1.376 30.133 28.738 0.031 0.000 1.251 43 Q HN 0.508 nan 8.270 nan 0.000 0.457 44 K N 3.480 123.788 120.400 -0.153 0.000 2.090 44 K HA 0.423 4.743 4.320 0.001 0.000 0.250 44 K C -2.433 174.111 176.600 -0.094 0.000 1.004 44 K CA -1.926 54.261 56.287 -0.167 0.000 0.919 44 K CB 0.639 33.084 32.500 -0.091 0.000 1.045 44 K HN 0.432 nan 8.250 nan 0.000 0.471 45 P HA -0.041 nan 4.420 nan 0.000 0.261 45 P C 0.077 177.389 177.300 0.020 0.000 1.183 45 P CA 0.759 63.870 63.100 0.018 0.000 0.761 45 P CB 0.326 32.095 31.700 0.116 0.000 0.785 46 G N 1.839 110.645 108.800 0.012 0.000 2.296 46 G HA2 -0.252 3.708 3.960 0.001 0.000 0.282 46 G HA3 -0.252 3.708 3.960 0.001 0.000 0.282 46 G C -0.009 174.889 174.900 -0.004 0.000 1.014 46 G CA 0.201 45.304 45.100 0.005 0.000 0.812 46 G HN 0.493 nan 8.290 nan 0.000 0.508 47 K N -0.574 119.817 120.400 -0.015 0.000 2.385 47 K HA 0.787 5.107 4.320 0.001 0.000 0.248 47 K C 0.449 177.029 176.600 -0.034 0.000 0.955 47 K CA -0.217 56.059 56.287 -0.018 0.000 0.816 47 K CB 1.852 34.346 32.500 -0.010 0.000 1.250 47 K HN 0.588 nan 8.250 nan 0.000 0.434 48 A N 2.560 125.360 122.820 -0.034 0.000 2.448 48 A HA 0.343 4.664 4.320 0.001 0.000 0.239 48 A C -2.086 175.473 177.584 -0.043 0.000 1.080 48 A CA -0.621 51.385 52.037 -0.053 0.000 0.779 48 A CB -0.791 18.183 19.000 -0.044 0.000 1.026 48 A HN 0.355 nan 8.150 nan 0.000 0.499 49 P HA 0.227 nan 4.420 nan 0.000 0.269 49 P C -0.695 176.657 177.300 0.087 0.000 1.209 49 P CA 0.128 63.227 63.100 -0.003 0.000 0.776 49 P CB 0.425 32.060 31.700 -0.108 0.000 0.876 50 K N 1.513 122.004 120.400 0.151 0.000 2.270 50 K HA 0.398 4.719 4.320 0.001 0.000 0.255 50 K C -0.656 176.056 176.600 0.187 0.000 0.936 50 K CA -1.143 55.236 56.287 0.153 0.000 0.809 50 K CB 1.541 34.095 32.500 0.090 0.000 1.131 50 K HN 0.286 nan 8.250 nan 0.000 0.427 51 L N 4.477 125.728 121.223 0.047 0.000 2.418 51 L HA 0.072 4.412 4.340 0.001 0.000 0.274 51 L C 0.303 177.119 176.870 -0.089 0.000 1.135 51 L CA 0.625 55.290 54.840 -0.292 0.000 0.870 51 L CB 0.079 41.746 42.059 -0.653 0.000 1.154 51 L HN 0.751 nan 8.230 nan 0.000 0.462 52 L N 5.078 126.244 121.223 -0.094 0.000 2.265 52 L HA 0.263 4.603 4.340 0.001 0.000 0.195 52 L C 0.068 177.008 176.870 0.117 0.000 1.083 52 L CA 0.189 55.036 54.840 0.012 0.000 0.798 52 L CB 0.124 42.146 42.059 -0.063 0.000 0.989 52 L HN 0.458 nan 8.230 nan 0.000 0.472 53 I N -0.361 120.280 120.570 0.117 0.000 2.545 53 I HA 0.270 4.441 4.170 0.001 0.000 0.292 53 I C -0.963 175.275 176.117 0.200 0.000 1.040 53 I CA -0.644 60.755 61.300 0.163 0.000 1.068 53 I CB 1.503 39.623 38.000 0.199 0.000 1.251 53 I HN 0.038 nan 8.210 nan 0.000 0.424 54 Y N 2.276 122.639 120.300 0.104 0.000 2.562 54 Y HA 0.576 5.126 4.550 0.000 0.000 0.343 54 Y C 0.210 176.208 175.900 0.164 0.000 1.025 54 Y CA -1.889 56.329 58.100 0.196 0.000 1.082 54 Y CB 0.870 39.370 38.460 0.067 0.000 1.264 54 Y HN 0.558 nan 8.280 nan 0.000 0.478 55 K N 2.287 122.835 120.400 0.247 0.000 3.730 55 K HA -0.225 4.096 4.320 0.001 0.000 0.276 55 K C 0.273 176.792 176.600 -0.135 0.000 0.904 55 K CA 0.873 57.123 56.287 -0.062 0.000 0.741 55 K CB -1.458 31.024 32.500 -0.030 0.000 1.542 55 K HN 0.848 nan 8.250 nan 0.000 0.446 56 V N -2.977 116.859 119.914 -0.130 0.000 0.489 56 V HA -0.469 3.651 4.120 0.001 0.000 0.092 56 V C 1.302 177.432 176.094 0.060 0.000 2.367 56 V CA 2.571 64.865 62.300 -0.010 0.000 3.630 56 V CB -1.429 30.425 31.823 0.052 0.000 0.914 56 V HN 0.923 nan 8.190 nan 0.000 0.957 57 S N -1.908 113.767 115.700 -0.043 0.000 2.817 57 S HA 0.251 4.721 4.470 0.001 0.000 0.262 57 S C 0.097 174.619 174.600 -0.131 0.000 1.051 57 S CA 0.049 58.221 58.200 -0.047 0.000 1.185 57 S CB 0.158 63.342 63.200 -0.026 0.000 1.152 57 S HN 0.642 nan 8.310 nan 0.000 0.653 58 N N 2.929 121.443 118.700 -0.310 0.000 2.401 58 N HA 0.213 4.953 4.740 0.001 0.000 0.255 58 N C -0.575 174.753 175.510 -0.302 0.000 1.110 58 N CA -0.077 52.675 53.050 -0.497 0.000 0.949 58 N CB 0.999 38.750 38.487 -1.225 0.000 1.110 58 N HN 0.364 nan 8.380 nan 0.000 0.490 59 R N 2.327 122.795 120.500 -0.053 0.000 2.370 59 R HA 0.092 4.432 4.340 0.001 0.000 0.309 59 R C -0.035 176.424 176.300 0.264 0.000 1.059 59 R CA -0.200 55.963 56.100 0.105 0.000 0.981 59 R CB 0.292 30.644 30.300 0.086 0.000 0.972 59 R HN 0.441 nan 8.270 nan 0.000 0.437 60 F N 2.553 122.618 119.950 0.190 0.000 2.496 60 F HA 0.029 4.557 4.527 0.001 0.000 0.344 60 F C 0.467 176.340 175.800 0.122 0.000 1.155 60 F CA -0.040 58.095 58.000 0.226 0.000 1.302 60 F CB 0.842 39.929 39.000 0.145 0.000 1.159 60 F HN 0.473 nan 8.300 nan 0.000 0.595 61 S N 3.009 118.246 115.700 -0.771 0.000 2.642 61 S HA 0.211 4.681 4.470 0.001 0.000 0.308 61 S C 0.900 175.278 174.600 -0.370 0.000 1.255 61 S CA 0.871 58.728 58.200 -0.571 0.000 1.057 61 S CB 0.104 62.875 63.200 -0.715 0.000 0.785 61 S HN 1.289 nan 8.310 nan 0.000 0.500 62 G N 1.705 110.412 108.800 -0.155 0.000 2.184 62 G HA2 -0.258 3.702 3.960 0.001 0.000 0.264 62 G HA3 -0.258 3.702 3.960 0.001 0.000 0.264 62 G C 0.136 175.046 174.900 0.017 0.000 0.975 62 G CA 0.100 45.163 45.100 -0.061 0.000 0.642 62 G HN 0.763 nan 8.290 nan 0.000 0.536 63 V N 2.472 122.414 119.914 0.046 0.000 2.488 63 V HA 0.399 4.520 4.120 0.001 0.000 0.277 63 V C -1.195 174.998 176.094 0.165 0.000 1.046 63 V CA -1.310 61.063 62.300 0.121 0.000 0.986 63 V CB 1.231 33.135 31.823 0.135 0.000 0.989 63 V HN 0.143 nan 8.190 nan 0.000 0.475 64 P HA 0.056 nan 4.420 nan 0.000 0.268 64 P C 0.781 178.191 177.300 0.182 0.000 1.208 64 P CA -0.004 63.218 63.100 0.203 0.000 0.777 64 P CB 0.467 32.306 31.700 0.232 0.000 0.875 65 S N 2.069 117.813 115.700 0.072 0.000 2.555 65 S HA -0.124 4.346 4.470 0.001 0.000 0.230 65 S C 1.370 175.956 174.600 -0.022 0.000 0.978 65 S CA 0.207 58.428 58.200 0.035 0.000 0.934 65 S CB -0.700 62.507 63.200 0.011 0.000 0.766 65 S HN 0.547 nan 8.310 nan 0.000 0.533 66 R N -0.325 120.114 120.500 -0.102 0.000 2.276 66 R HA 0.210 4.550 4.340 0.001 0.000 0.203 66 R C -0.604 175.475 176.300 -0.369 0.000 1.017 66 R CA 0.167 56.114 56.100 -0.254 0.000 1.010 66 R CB -0.448 29.641 30.300 -0.351 0.000 0.900 66 R HN 0.380 nan 8.270 nan 0.000 0.469 67 F N 2.200 122.121 119.950 -0.049 0.000 2.391 67 F HA 0.333 4.859 4.527 -0.001 0.000 0.359 67 F C 0.342 176.092 175.800 -0.084 0.000 1.122 67 F CA -0.496 57.456 58.000 -0.079 0.000 1.120 67 F CB 1.570 40.551 39.000 -0.031 0.000 1.142 67 F HN 0.083 nan 8.300 nan 0.000 0.483 68 S N 1.518 117.237 115.700 0.031 0.000 2.627 68 S HA 0.970 5.440 4.470 0.001 0.000 0.283 68 S C -0.559 173.986 174.600 -0.092 0.000 1.127 68 S CA -0.835 57.354 58.200 -0.019 0.000 0.863 68 S CB 1.893 65.073 63.200 -0.033 0.000 1.121 68 S HN 0.825 nan 8.310 nan 0.000 0.479 69 G N -0.265 108.503 108.800 -0.052 0.000 2.533 69 G HA2 0.719 4.679 3.960 0.001 0.000 0.304 69 G HA3 0.719 4.679 3.960 0.001 0.000 0.304 69 G C -1.232 173.698 174.900 0.049 0.000 1.263 69 G CA -0.761 44.325 45.100 -0.024 0.000 0.964 69 G HN 0.854 nan 8.290 nan 0.000 0.479 70 S N -1.724 114.055 115.700 0.131 0.000 2.547 70 S HA 0.912 5.383 4.470 0.001 0.000 0.270 70 S C -0.116 174.631 174.600 0.245 0.000 1.150 70 S CA 0.307 58.587 58.200 0.133 0.000 0.850 70 S CB 1.826 65.061 63.200 0.058 0.000 1.118 70 S HN 2.277 nan 8.310 nan 0.000 0.461 71 G N 1.119 110.020 108.800 0.168 0.000 2.340 71 G HA2 0.406 4.366 3.960 0.001 0.000 0.527 71 G HA3 0.406 4.366 3.960 0.001 0.000 0.527 71 G C -1.249 173.650 174.900 -0.001 0.000 1.381 71 G CA -0.127 45.002 45.100 0.048 0.000 1.001 71 G HN 1.578 nan 8.290 nan 0.000 0.626 72 S N -0.883 114.599 115.700 -0.362 0.000 2.533 72 S HA 0.903 5.373 4.470 0.001 0.000 0.271 72 S C 0.998 175.346 174.600 -0.420 0.000 1.143 72 S CA 0.636 58.711 58.200 -0.209 0.000 0.891 72 S CB 1.485 64.636 63.200 -0.081 0.000 1.105 72 S HN 2.954 nan 8.310 nan 0.000 0.468 73 G N 2.263 110.987 108.800 -0.128 0.000 3.729 73 G HA2 -0.387 3.573 3.960 0.001 0.000 0.327 73 G HA3 -0.387 3.573 3.960 0.001 0.000 0.327 73 G C 0.977 175.806 174.900 -0.118 0.000 1.293 73 G CA 1.130 46.192 45.100 -0.064 0.000 1.011 73 G HN 1.241 nan 8.290 nan 0.000 0.673 74 T N 0.881 115.277 114.554 -0.263 0.000 3.033 74 T HA 0.277 4.627 4.350 0.001 0.000 0.248 74 T C -0.000 174.516 174.700 -0.307 0.000 1.040 74 T CA 1.205 63.206 62.100 -0.165 0.000 1.133 74 T CB 0.009 68.829 68.868 -0.081 0.000 0.895 74 T HN 0.434 nan 8.240 nan 0.000 0.465 75 D N 0.824 120.887 120.400 -0.563 0.000 2.425 75 D HA 0.474 5.115 4.640 0.001 0.000 0.240 75 D C -1.062 174.897 176.300 -0.568 0.000 1.080 75 D CA -0.246 53.519 54.000 -0.393 0.000 0.836 75 D CB 0.976 41.667 40.800 -0.181 0.000 1.125 75 D HN 0.189 nan 8.370 nan 0.000 0.525 76 F N 0.112 120.125 119.950 0.105 0.000 2.618 76 F HA 0.598 5.125 4.527 -0.001 0.000 0.332 76 F C 0.707 176.694 175.800 0.312 0.000 1.061 76 F CA -0.659 57.455 58.000 0.189 0.000 0.974 76 F CB 2.139 41.252 39.000 0.188 0.000 1.310 76 F HN -0.114 nan 8.300 nan 0.000 0.491 77 T N 2.225 117.102 114.554 0.539 0.000 3.032 77 T HA 0.458 4.809 4.350 0.001 0.000 0.312 77 T C -1.847 172.785 174.700 -0.112 0.000 1.078 77 T CA -0.449 61.792 62.100 0.234 0.000 1.028 77 T CB 1.712 70.631 68.868 0.085 0.000 1.091 77 T HN 0.451 nan 8.240 nan 0.000 0.457 78 L N 3.511 124.351 121.223 -0.637 0.000 2.296 78 L HA 0.748 5.088 4.340 0.001 0.000 0.286 78 L C -0.373 176.226 176.870 -0.451 0.000 1.023 78 L CA 0.222 54.515 54.840 -0.912 0.000 0.812 78 L CB 1.342 42.396 42.059 -1.675 0.000 1.223 78 L HN 0.628 nan 8.230 nan 0.000 0.421 79 T N 6.324 120.697 114.554 -0.302 0.000 2.823 79 T HA 0.591 4.941 4.350 0.001 0.000 0.279 79 T C -0.083 174.487 174.700 -0.217 0.000 0.998 79 T CA -0.171 61.801 62.100 -0.214 0.000 0.994 79 T CB 0.982 69.762 68.868 -0.147 0.000 0.960 79 T HN 0.447 nan 8.240 nan 0.000 0.448 80 I N 2.867 123.288 120.570 -0.248 0.000 2.328 80 I HA 0.199 4.369 4.170 0.001 0.000 0.287 80 I C 1.568 177.526 176.117 -0.265 0.000 1.012 80 I CA -0.542 60.547 61.300 -0.353 0.000 1.195 80 I CB 1.634 39.413 38.000 -0.369 0.000 1.350 80 I HN 0.776 nan 8.210 nan 0.000 0.464 81 S N 3.172 118.715 115.700 -0.262 0.000 2.406 81 S HA -0.040 4.430 4.470 0.001 0.000 0.228 81 S C 0.883 175.394 174.600 -0.149 0.000 1.020 81 S CA 0.444 58.541 58.200 -0.172 0.000 0.965 81 S CB 0.143 63.257 63.200 -0.144 0.000 0.798 81 S HN 0.598 nan 8.310 nan 0.000 0.488 82 S N 0.438 116.030 115.700 -0.179 0.000 2.609 82 S HA 0.471 4.941 4.470 0.001 0.000 0.250 82 S C -1.075 173.434 174.600 -0.151 0.000 1.112 82 S CA -0.824 57.295 58.200 -0.135 0.000 1.102 82 S CB 0.541 63.676 63.200 -0.108 0.000 1.124 82 S HN 0.454 nan 8.310 nan 0.000 0.460 83 L N 4.808 125.959 121.223 -0.121 0.000 2.455 83 L HA 0.475 4.815 4.340 0.001 0.000 0.272 83 L C -0.123 176.714 176.870 -0.056 0.000 1.174 83 L CA 0.952 55.733 54.840 -0.097 0.000 0.869 83 L CB 0.612 42.639 42.059 -0.053 0.000 1.130 83 L HN 0.611 nan 8.230 nan 0.000 0.474 84 Q N 5.835 125.616 119.800 -0.031 0.000 2.297 84 Q HA 0.419 4.759 4.340 0.001 0.000 0.268 84 Q C -1.849 174.178 176.000 0.045 0.000 1.045 84 Q CA -2.194 53.609 55.803 0.000 0.000 0.861 84 Q CB 1.139 29.880 28.738 0.004 0.000 1.344 84 Q HN 0.361 nan 8.270 nan 0.000 0.452 85 P HA -0.194 nan 4.420 nan 0.000 0.216 85 P C 0.869 178.229 177.300 0.101 0.000 1.150 85 P CA 1.393 64.514 63.100 0.035 0.000 0.837 85 P CB 0.313 32.008 31.700 -0.007 0.000 0.786 86 E N -0.431 119.834 120.200 0.109 0.000 2.472 86 E HA -0.164 4.187 4.350 0.001 0.000 0.200 86 E C 0.432 177.164 176.600 0.220 0.000 1.046 86 E CA 0.968 57.459 56.400 0.151 0.000 0.871 86 E CB -0.933 28.840 29.700 0.122 0.000 0.806 86 E HN 0.262 nan 8.360 nan 0.000 0.533 87 D N 0.772 121.321 120.400 0.248 0.000 2.349 87 D HA -0.000 4.640 4.640 0.001 0.000 0.224 87 D C 0.093 176.622 176.300 0.382 0.000 1.029 87 D CA -0.050 54.167 54.000 0.361 0.000 0.879 87 D CB -0.610 40.379 40.800 0.315 0.000 0.906 87 D HN 0.242 nan 8.370 nan 0.000 0.528 88 F N 1.608 121.658 119.950 0.167 0.000 2.571 88 F HA 0.294 4.821 4.527 0.001 0.000 0.384 88 F C 0.206 176.060 175.800 0.089 0.000 1.058 88 F CA -0.144 57.936 58.000 0.134 0.000 1.200 88 F CB 0.294 39.332 39.000 0.065 0.000 1.077 88 F HN -0.024 nan 8.300 nan 0.000 0.558 89 A N 3.724 126.166 122.820 -0.631 0.000 2.415 89 A HA 0.509 4.830 4.320 0.001 0.000 0.294 89 A C -1.035 176.242 177.584 -0.511 0.000 1.019 89 A CA -0.840 50.753 52.037 -0.740 0.000 0.603 89 A CB 0.566 19.160 19.000 -0.678 0.000 1.382 89 A HN 0.559 nan 8.150 nan 0.000 0.483 90 T N 1.146 115.405 114.554 -0.491 0.000 2.794 90 T HA 0.628 4.978 4.350 0.001 0.000 0.280 90 T C -1.390 173.030 174.700 -0.467 0.000 0.987 90 T CA 0.298 62.193 62.100 -0.342 0.000 0.993 90 T CB 0.236 68.952 68.868 -0.252 0.000 0.939 90 T HN 0.354 nan 8.240 nan 0.000 0.449 91 Y N 1.973 122.196 120.300 -0.127 0.000 2.341 91 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 91 Y C -0.471 175.427 175.900 -0.002 0.000 1.014 91 Y CA -0.991 57.145 58.100 0.060 0.000 1.111 91 Y CB 1.027 39.574 38.460 0.146 0.000 1.194 91 Y HN 0.581 nan 8.280 nan 0.000 0.462 92 Y N 1.829 122.405 120.300 0.460 0.000 2.376 92 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 92 Y C 0.125 176.226 175.900 0.335 0.000 0.965 92 Y CA -1.420 56.907 58.100 0.380 0.000 1.078 92 Y CB 1.237 39.891 38.460 0.323 0.000 1.193 92 Y HN 0.756 nan 8.280 nan 0.000 0.452 93 c N 0.896 119.532 118.600 0.061 0.000 2.443 93 c HA 0.894 5.464 4.570 0.001 0.000 0.369 93 c C 0.355 174.383 174.090 -0.103 0.000 1.241 93 c CA -0.666 55.357 56.329 -0.510 0.000 2.413 93 c CB 0.467 42.253 42.510 -1.206 0.000 2.451 93 c HN 0.897 nan 8.230 nan 0.000 0.595 94 S N 1.447 117.003 115.700 -0.240 0.000 2.541 94 S HA 0.696 5.166 4.470 0.001 0.000 0.271 94 S C -1.260 173.103 174.600 -0.395 0.000 1.133 94 S CA -0.492 57.503 58.200 -0.341 0.000 0.876 94 S CB 1.743 64.696 63.200 -0.411 0.000 1.105 94 S HN 1.208 nan 8.310 nan 0.000 0.470 95 Q N 1.418 120.980 119.800 -0.396 0.000 2.345 95 Q HA 0.583 4.923 4.340 0.001 0.000 0.268 95 Q C -0.704 175.053 176.000 -0.404 0.000 1.054 95 Q CA -0.445 55.138 55.803 -0.366 0.000 0.835 95 Q CB 1.140 29.720 28.738 -0.264 0.000 1.339 95 Q HN 0.740 nan 8.270 nan 0.000 0.447 96 N N -0.014 118.426 118.700 -0.434 0.000 2.170 96 N HA 0.011 4.751 4.740 0.001 0.000 0.222 96 N C 0.256 175.461 175.510 -0.507 0.000 1.218 96 N CA 0.716 53.258 53.050 -0.847 0.000 0.889 96 N CB 0.767 38.775 38.487 -0.797 0.000 1.083 96 N HN 0.886 nan 8.380 nan 0.000 0.520 97 T N -1.127 113.354 114.554 -0.122 0.000 2.851 97 T HA 0.127 4.478 4.350 0.001 0.000 0.262 97 T C 0.690 175.502 174.700 0.187 0.000 1.043 97 T CA 0.647 62.851 62.100 0.174 0.000 1.140 97 T CB 0.181 69.212 68.868 0.272 0.000 0.872 97 T HN -0.114 nan 8.240 nan 0.000 0.446 98 L N 1.120 122.410 121.223 0.112 0.000 2.322 98 L HA 0.651 4.991 4.340 0.001 0.000 0.269 98 L C -0.722 176.297 176.870 0.248 0.000 1.012 98 L CA -1.174 53.754 54.840 0.147 0.000 0.815 98 L CB 2.437 44.550 42.059 0.091 0.000 1.295 98 L HN -0.043 nan 8.230 nan 0.000 0.438 99 V N 1.966 122.011 119.914 0.217 0.000 2.427 99 V HA 0.427 4.547 4.120 0.001 0.000 0.286 99 V C -1.835 174.317 176.094 0.096 0.000 1.034 99 V CA -1.392 61.021 62.300 0.189 0.000 0.893 99 V CB 1.031 32.907 31.823 0.087 0.000 0.982 99 V HN 0.681 nan 8.190 nan 0.000 0.452 100 P HA 0.148 nan 4.420 nan 0.000 0.272 100 P C -1.031 176.410 177.300 0.235 0.000 1.223 100 P CA -0.486 62.664 63.100 0.083 0.000 0.784 100 P CB 0.558 32.284 31.700 0.043 0.000 0.923 101 W N 1.541 122.802 121.300 -0.065 0.000 2.238 101 W HA 0.354 5.015 4.660 0.002 0.000 0.321 101 W C 0.726 177.148 176.519 -0.160 0.000 1.293 101 W CA -0.121 57.146 57.345 -0.131 0.000 1.204 101 W CB 0.004 29.373 29.460 -0.152 0.000 1.167 101 W HN 0.332 nan 8.180 nan 0.000 0.553 102 T N 0.357 114.883 114.554 -0.045 0.000 2.900 102 T HA 0.759 5.109 4.350 0.001 0.000 0.295 102 T C -0.955 173.584 174.700 -0.267 0.000 1.044 102 T CA -0.800 61.262 62.100 -0.064 0.000 0.995 102 T CB 1.408 70.291 68.868 0.024 0.000 1.072 102 T HN 0.049 nan 8.240 nan 0.000 0.473 103 F N 0.508 120.476 119.950 0.030 0.000 2.483 103 F HA 0.706 5.234 4.527 0.001 0.000 0.329 103 F C 1.380 177.226 175.800 0.077 0.000 1.064 103 F CA -0.554 57.468 58.000 0.037 0.000 0.986 103 F CB 1.398 40.389 39.000 -0.014 0.000 1.218 103 F HN 1.001 nan 8.300 nan 0.000 0.484 104 G N 0.291 109.271 108.800 0.300 0.000 2.653 104 G HA2 0.249 4.210 3.960 0.001 0.000 0.265 104 G HA3 0.249 4.210 3.960 0.001 0.000 0.265 104 G C 0.137 175.240 174.900 0.337 0.000 1.237 104 G CA -0.449 44.797 45.100 0.244 0.000 0.946 104 G HN 0.721 nan 8.290 nan 0.000 0.522 105 Q N -0.548 119.386 119.800 0.223 0.000 2.297 105 Q HA 0.336 4.677 4.340 0.001 0.000 0.204 105 Q C 1.203 177.292 176.000 0.148 0.000 0.962 105 Q CA 0.860 56.784 55.803 0.203 0.000 0.879 105 Q CB -0.002 28.808 28.738 0.120 0.000 0.947 105 Q HN 1.222 nan 8.270 nan 0.000 0.462 106 G N -0.687 108.074 108.800 -0.066 0.000 2.674 106 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 106 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 106 G C -0.788 174.018 174.900 -0.156 0.000 1.195 106 G CA -0.636 44.141 45.100 -0.538 0.000 0.776 106 G HN -0.031 nan 8.290 nan 0.000 0.654 107 T N 1.891 116.387 114.554 -0.097 0.000 2.864 107 T HA 0.479 4.829 4.350 0.001 0.000 0.299 107 T C 0.194 174.943 174.700 0.082 0.000 1.011 107 T CA -0.591 61.540 62.100 0.052 0.000 0.975 107 T CB 1.475 70.428 68.868 0.142 0.000 0.962 107 T HN 0.683 nan 8.240 nan 0.000 0.448 108 K N 3.188 123.628 120.400 0.066 0.000 2.312 108 K HA 0.461 4.782 4.320 0.001 0.000 0.287 108 K C -0.642 176.064 176.600 0.178 0.000 1.062 108 K CA -0.426 55.918 56.287 0.094 0.000 0.934 108 K CB 0.494 33.050 32.500 0.092 0.000 1.027 108 K HN 0.318 nan 8.250 nan 0.000 0.478 109 V N 4.893 124.953 119.914 0.243 0.000 2.350 109 V HA 0.189 4.310 4.120 0.001 0.000 0.276 109 V C 0.007 176.329 176.094 0.379 0.000 1.028 109 V CA -0.573 61.895 62.300 0.281 0.000 0.860 109 V CB 1.135 33.156 31.823 0.329 0.000 0.990 109 V HN 0.794 nan 8.190 nan 0.000 0.453 110 E N 4.925 125.322 120.200 0.328 0.000 2.204 110 E HA 0.491 4.841 4.350 0.001 0.000 0.276 110 E C -0.698 176.039 176.600 0.227 0.000 0.974 110 E CA -0.788 55.818 56.400 0.344 0.000 0.815 110 E CB 1.699 31.585 29.700 0.310 0.000 1.119 110 E HN 0.748 nan 8.360 nan 0.000 0.393 111 I N 1.362 122.026 120.570 0.156 0.000 2.325 111 I HA 0.391 4.562 4.170 0.001 0.000 0.291 111 I C -0.084 176.032 176.117 -0.002 0.000 1.019 111 I CA -0.796 60.537 61.300 0.054 0.000 1.302 111 I CB 0.830 38.827 38.000 -0.006 0.000 1.401 111 I HN 0.250 nan 8.210 nan 0.000 0.485 112 K N 6.705 127.112 120.400 0.012 0.000 2.298 112 K HA 0.379 4.699 4.320 0.001 0.000 0.280 112 K C -0.528 175.946 176.600 -0.211 0.000 1.032 112 K CA -0.418 55.866 56.287 -0.006 0.000 0.958 112 K CB 0.922 33.468 32.500 0.078 0.000 0.978 112 K HN 0.734 nan 8.250 nan 0.000 0.472 113 R N 1.699 121.911 120.500 -0.479 0.000 2.774 113 R HA 0.250 4.590 4.340 0.001 0.000 0.272 113 R C -0.998 175.124 176.300 -0.297 0.000 1.000 113 R CA -0.644 55.118 56.100 -0.563 0.000 0.906 113 R CB 1.624 31.256 30.300 -1.112 0.000 1.227 113 R HN 0.911 nan 8.270 nan 0.000 0.468 114 T N -0.468 114.003 114.554 -0.138 0.000 2.930 114 T HA 0.147 4.498 4.350 0.001 0.000 0.306 114 T C 0.624 175.400 174.700 0.127 0.000 1.045 114 T CA -0.669 61.439 62.100 0.013 0.000 1.134 114 T CB 0.729 69.603 68.868 0.010 0.000 0.961 114 T HN 0.245 nan 8.240 nan 0.000 0.545 115 V N 2.234 122.283 119.914 0.224 0.000 2.681 115 V HA 0.353 4.473 4.120 0.001 0.000 0.306 115 V C 0.815 177.054 176.094 0.243 0.000 1.077 115 V CA 0.494 62.971 62.300 0.295 0.000 1.224 115 V CB -0.842 31.099 31.823 0.196 0.000 0.879 115 V HN 1.267 nan 8.190 nan 0.000 0.494 116 A N 4.733 127.746 122.820 0.321 0.000 2.375 116 A HA 0.819 5.139 4.320 0.001 0.000 0.295 116 A C 0.013 177.730 177.584 0.221 0.000 1.066 116 A CA -0.145 52.026 52.037 0.225 0.000 0.722 116 A CB 1.278 20.384 19.000 0.178 0.000 1.206 116 A HN 1.448 nan 8.150 nan 0.000 0.435 117 A N 4.239 127.141 122.820 0.136 0.000 2.445 117 A HA 0.633 4.953 4.320 0.001 0.000 0.242 117 A C -2.118 175.445 177.584 -0.035 0.000 1.075 117 A CA -0.946 51.115 52.037 0.040 0.000 0.777 117 A CB -0.415 18.608 19.000 0.039 0.000 1.013 117 A HN 0.603 nan 8.150 nan 0.000 0.493 118 P HA 0.187 nan 4.420 nan 0.000 0.274 118 P C -0.509 176.741 177.300 -0.083 0.000 1.231 118 P CA -0.210 62.841 63.100 -0.082 0.000 0.790 118 P CB 0.857 32.371 31.700 -0.309 0.000 0.951 119 S N 0.741 116.420 115.700 -0.036 0.000 2.489 119 S HA 0.304 4.774 4.470 0.001 0.000 0.277 119 S C 0.074 174.488 174.600 -0.310 0.000 1.230 119 S CA -0.537 57.548 58.200 -0.192 0.000 1.053 119 S CB 0.262 63.392 63.200 -0.117 0.000 0.955 119 S HN 0.181 nan 8.310 nan 0.000 0.488 120 V N 5.040 124.668 119.914 -0.477 0.000 2.370 120 V HA 0.538 4.658 4.120 0.001 0.000 0.283 120 V C -0.782 174.959 176.094 -0.588 0.000 1.023 120 V CA -0.580 61.498 62.300 -0.371 0.000 0.857 120 V CB 0.271 31.943 31.823 -0.252 0.000 0.985 120 V HN 0.722 nan 8.190 nan 0.000 0.443 121 F N 4.360 124.254 119.950 -0.094 0.000 2.546 121 F HA 0.678 5.206 4.527 0.000 0.000 0.320 121 F C -0.106 175.533 175.800 -0.269 0.000 1.076 121 F CA -0.740 57.126 58.000 -0.222 0.000 0.928 121 F CB 1.993 40.807 39.000 -0.310 0.000 1.189 121 F HN 0.316 nan 8.300 nan 0.000 0.465 122 I N 2.545 123.027 120.570 -0.148 0.000 2.509 122 I HA 0.524 4.695 4.170 0.001 0.000 0.293 122 I C -1.691 174.288 176.117 -0.230 0.000 1.020 122 I CA -0.702 60.580 61.300 -0.030 0.000 1.088 122 I CB 1.291 39.412 38.000 0.202 0.000 1.267 122 I HN 0.421 nan 8.210 nan 0.000 0.430 123 F N 7.977 128.057 119.950 0.215 0.000 2.460 123 F HA 0.514 5.041 4.527 0.001 0.000 0.341 123 F C -2.166 173.612 175.800 -0.037 0.000 1.130 123 F CA -2.346 55.680 58.000 0.044 0.000 0.962 123 F CB 1.121 40.142 39.000 0.035 0.000 1.171 123 F HN 0.247 nan 8.300 nan 0.000 0.436 124 P HA 0.141 nan 4.420 nan 0.000 0.272 124 P C -2.567 174.611 177.300 -0.204 0.000 1.230 124 P CA -1.384 61.432 63.100 -0.474 0.000 0.788 124 P CB -0.137 30.949 31.700 -1.023 0.000 0.949 125 P HA 0.010 nan 4.420 nan 0.000 0.271 125 P C 0.092 177.273 177.300 -0.199 0.000 1.216 125 P CA 0.150 63.088 63.100 -0.270 0.000 0.771 125 P CB 0.170 31.591 31.700 -0.466 0.000 0.864 126 S N 1.768 117.385 115.700 -0.138 0.000 2.569 126 S HA -0.011 4.459 4.470 0.001 0.000 0.274 126 S C 0.913 175.460 174.600 -0.089 0.000 1.353 126 S CA -0.151 57.990 58.200 -0.098 0.000 1.023 126 S CB 0.213 63.363 63.200 -0.084 0.000 0.876 126 S HN 0.381 nan 8.310 nan 0.000 0.540 127 D N 1.430 121.798 120.400 -0.054 0.000 2.144 127 D HA -0.125 4.515 4.640 0.001 0.000 0.199 127 D C 2.126 178.404 176.300 -0.037 0.000 0.984 127 D CA 1.545 55.525 54.000 -0.033 0.000 0.834 127 D CB -0.231 40.561 40.800 -0.014 0.000 0.955 127 D HN 0.855 nan 8.370 nan 0.000 0.465 128 E N 1.047 121.221 120.200 -0.043 0.000 2.077 128 E HA -0.235 4.115 4.350 0.001 0.000 0.193 128 E C 2.019 178.590 176.600 -0.047 0.000 0.989 128 E CA 0.765 57.141 56.400 -0.040 0.000 0.800 128 E CB -0.618 29.059 29.700 -0.039 0.000 0.746 128 E HN 0.401 nan 8.360 nan 0.000 0.452 129 Q N 0.234 119.995 119.800 -0.066 0.000 2.046 129 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 129 Q C 2.250 178.208 176.000 -0.071 0.000 0.975 129 Q CA 0.745 56.504 55.803 -0.075 0.000 0.836 129 Q CB 0.021 28.698 28.738 -0.100 0.000 0.896 129 Q HN 0.151 nan 8.270 nan 0.000 0.428 130 L N 1.517 122.691 121.223 -0.081 0.000 2.021 130 L HA -0.254 4.086 4.340 0.001 0.000 0.215 130 L C 2.171 179.028 176.870 -0.022 0.000 1.074 130 L CA 1.913 56.719 54.840 -0.056 0.000 0.760 130 L CB -0.780 41.256 42.059 -0.038 0.000 0.889 130 L HN 0.215 nan 8.230 nan 0.000 0.433 131 K N -0.784 119.604 120.400 -0.019 0.000 2.152 131 K HA -0.133 4.187 4.320 0.001 0.000 0.206 131 K C 1.916 178.508 176.600 -0.012 0.000 1.048 131 K CA 1.548 57.828 56.287 -0.010 0.000 0.933 131 K CB -0.271 32.223 32.500 -0.011 0.000 0.721 131 K HN 0.491 nan 8.250 nan 0.000 0.447 132 S N -0.647 115.041 115.700 -0.021 0.000 2.607 132 S HA 0.074 4.544 4.470 0.001 0.000 0.224 132 S C 1.361 175.952 174.600 -0.016 0.000 0.969 132 S CA 0.561 58.749 58.200 -0.019 0.000 0.927 132 S CB 0.195 63.379 63.200 -0.026 0.000 0.772 132 S HN 0.470 nan 8.310 nan 0.000 0.533 133 G N -0.309 108.482 108.800 -0.014 0.000 2.176 133 G HA2 -0.198 3.763 3.960 0.001 0.000 0.232 133 G HA3 -0.198 3.763 3.960 0.001 0.000 0.232 133 G C 0.168 175.062 174.900 -0.009 0.000 0.986 133 G CA 0.175 45.272 45.100 -0.004 0.000 0.643 133 G HN 0.663 nan 8.290 nan 0.000 0.522 134 T N 0.252 114.787 114.554 -0.031 0.000 2.942 134 T HA 0.797 5.148 4.350 0.001 0.000 0.289 134 T C -0.144 174.497 174.700 -0.098 0.000 1.044 134 T CA 0.368 62.440 62.100 -0.047 0.000 1.023 134 T CB 2.000 70.840 68.868 -0.047 0.000 1.123 134 T HN 1.483 nan 8.240 nan 0.000 0.512 135 A N 1.433 124.175 122.820 -0.129 0.000 2.357 135 A HA 0.681 5.001 4.320 0.001 0.000 0.295 135 A C -0.406 177.054 177.584 -0.207 0.000 1.121 135 A CA -0.675 51.203 52.037 -0.264 0.000 0.742 135 A CB 1.041 19.801 19.000 -0.401 0.000 1.181 135 A HN 0.618 nan 8.150 nan 0.000 0.454 136 S N 1.292 116.873 115.700 -0.197 0.000 2.433 136 S HA 0.520 4.991 4.470 0.001 0.000 0.310 136 S C -0.249 174.276 174.600 -0.125 0.000 1.097 136 S CA -0.469 57.644 58.200 -0.144 0.000 1.103 136 S CB 1.253 64.397 63.200 -0.094 0.000 0.992 136 S HN 0.603 nan 8.310 nan 0.000 0.469 137 V N 4.259 124.101 119.914 -0.120 0.000 2.370 137 V HA 0.432 4.552 4.120 0.001 0.000 0.279 137 V C -0.084 176.094 176.094 0.140 0.000 1.029 137 V CA -0.658 61.664 62.300 0.037 0.000 0.870 137 V CB 1.302 33.152 31.823 0.045 0.000 0.984 137 V HN 0.632 nan 8.190 nan 0.000 0.451 138 V N 4.095 124.228 119.914 0.365 0.000 2.483 138 V HA 0.417 4.538 4.120 0.001 0.000 0.295 138 V C -0.130 176.345 176.094 0.635 0.000 1.035 138 V CA -0.441 62.141 62.300 0.469 0.000 0.896 138 V CB 1.802 33.841 31.823 0.360 0.000 0.986 138 V HN 1.010 nan 8.190 nan 0.000 0.447 139 c N 6.933 125.893 118.600 0.600 0.000 2.340 139 c HA 0.622 5.192 4.570 0.001 0.000 0.323 139 c C -0.525 173.744 174.090 0.298 0.000 1.260 139 c CA -0.628 55.916 56.329 0.358 0.000 1.464 139 c CB 0.039 42.598 42.510 0.082 0.000 2.156 139 c HN 0.924 nan 8.230 nan 0.000 0.476 140 L N 6.642 128.042 121.223 0.296 0.000 2.287 140 L HA 0.613 4.954 4.340 0.001 0.000 0.287 140 L C -1.383 175.637 176.870 0.250 0.000 1.022 140 L CA -0.551 54.489 54.840 0.332 0.000 0.814 140 L CB 1.318 43.665 42.059 0.481 0.000 1.217 140 L HN 0.603 nan 8.230 nan 0.000 0.420 141 L N 5.142 126.494 121.223 0.215 0.000 2.265 141 L HA 0.416 4.756 4.340 0.001 0.000 0.289 141 L C -0.157 176.937 176.870 0.374 0.000 1.033 141 L CA -0.077 54.859 54.840 0.160 0.000 0.814 141 L CB 0.989 43.014 42.059 -0.057 0.000 1.203 141 L HN 0.492 nan 8.230 nan 0.000 0.423 142 N N 2.691 121.593 118.700 0.336 0.000 2.400 142 N HA 0.376 5.116 4.740 0.001 0.000 0.288 142 N C -0.602 175.077 175.510 0.282 0.000 1.024 142 N CA -0.288 52.961 53.050 0.332 0.000 0.894 142 N CB 0.757 39.478 38.487 0.390 0.000 1.173 142 N HN 0.405 nan 8.380 nan 0.000 0.487 143 N N 1.574 120.375 118.700 0.167 0.000 2.671 143 N HA -0.224 4.517 4.740 0.001 0.000 0.261 143 N C -1.344 174.239 175.510 0.122 0.000 1.053 143 N CA 0.947 54.038 53.050 0.067 0.000 0.732 143 N CB -1.536 36.992 38.487 0.068 0.000 0.887 143 N HN 0.491 nan 8.380 nan 0.000 0.546 144 F N -1.490 118.491 119.950 0.051 0.000 2.594 144 F HA 0.855 5.382 4.527 0.001 0.000 0.335 144 F C -0.368 175.577 175.800 0.242 0.000 1.058 144 F CA -1.387 56.623 58.000 0.016 0.000 0.981 144 F CB 1.400 40.234 39.000 -0.277 0.000 1.289 144 F HN 0.043 nan 8.300 nan 0.000 0.490 145 Y N 1.564 122.092 120.300 0.381 0.000 2.474 145 Y HA 0.453 5.003 4.550 0.001 0.000 0.326 145 Y C -2.977 173.233 175.900 0.517 0.000 1.160 145 Y CA -2.146 56.194 58.100 0.401 0.000 1.056 145 Y CB 2.272 40.846 38.460 0.189 0.000 1.330 145 Y HN 0.534 nan 8.280 nan 0.000 0.447 146 P HA 0.170 nan 4.420 nan 0.000 0.275 146 P C 0.148 177.439 177.300 -0.016 0.000 1.266 146 P CA -0.094 62.585 63.100 -0.701 0.000 0.793 146 P CB 1.123 32.490 31.700 -0.554 0.000 1.074 147 R N -0.213 120.088 120.500 -0.331 0.000 2.159 147 R HA -0.141 4.199 4.340 0.001 0.000 0.237 147 R C 0.117 176.447 176.300 0.050 0.000 1.131 147 R CA 1.276 57.107 56.100 -0.449 0.000 0.982 147 R CB -0.227 29.497 30.300 -0.960 0.000 0.868 147 R HN 0.529 nan 8.270 nan 0.000 0.453 148 E N -0.124 120.077 120.200 0.002 0.000 2.344 148 E HA 0.356 4.706 4.350 0.001 0.000 0.270 148 E C -0.931 175.712 176.600 0.071 0.000 1.021 148 E CA 0.303 56.708 56.400 0.007 0.000 0.887 148 E CB 1.609 31.267 29.700 -0.069 0.000 0.997 148 E HN 0.359 nan 8.360 nan 0.000 0.429 149 A N 2.948 125.779 122.820 0.018 0.000 2.604 149 A HA 0.564 4.884 4.320 0.001 0.000 0.295 149 A C -1.257 176.289 177.584 -0.063 0.000 1.067 149 A CA -0.909 51.098 52.037 -0.050 0.000 0.683 149 A CB 1.422 20.260 19.000 -0.269 0.000 1.281 149 A HN 0.448 nan 8.150 nan 0.000 0.407 150 K N 1.216 121.569 120.400 -0.079 0.000 2.182 150 K HA 0.706 5.026 4.320 0.001 0.000 0.262 150 K C -1.537 175.002 176.600 -0.102 0.000 0.957 150 K CA -0.430 55.816 56.287 -0.068 0.000 0.842 150 K CB 1.626 34.090 32.500 -0.059 0.000 1.099 150 K HN 0.487 nan 8.250 nan 0.000 0.438 151 V N 4.269 124.131 119.914 -0.087 0.000 2.487 151 V HA 0.286 4.406 4.120 0.001 0.000 0.298 151 V C -0.611 175.397 176.094 -0.143 0.000 1.028 151 V CA -0.810 61.396 62.300 -0.157 0.000 0.860 151 V CB 1.479 33.218 31.823 -0.140 0.000 0.991 151 V HN 0.772 nan 8.190 nan 0.000 0.427 152 Q N 3.309 122.976 119.800 -0.222 0.000 2.333 152 Q HA 0.394 4.734 4.340 0.001 0.000 0.267 152 Q C -1.896 173.967 176.000 -0.228 0.000 1.012 152 Q CA -0.543 55.179 55.803 -0.135 0.000 0.824 152 Q CB 2.039 30.723 28.738 -0.091 0.000 1.290 152 Q HN 0.756 nan 8.270 nan 0.000 0.449 153 W N 3.301 124.597 121.300 -0.005 0.000 2.520 153 W HA 0.472 5.133 4.660 0.001 0.000 0.323 153 W C -0.056 176.441 176.519 -0.037 0.000 1.062 153 W CA -0.505 56.838 57.345 -0.003 0.000 1.215 153 W CB 1.448 30.923 29.460 0.025 0.000 1.340 153 W HN 0.288 nan 8.180 nan 0.000 0.516 154 K N 2.050 122.586 120.400 0.225 0.000 2.464 154 K HA 0.630 4.950 4.320 0.001 0.000 0.253 154 K C -1.588 174.985 176.600 -0.044 0.000 0.933 154 K CA -1.009 55.308 56.287 0.049 0.000 0.801 154 K CB 2.697 35.182 32.500 -0.024 0.000 1.271 154 K HN 0.147 nan 8.250 nan 0.000 0.430 155 V N 3.244 123.044 119.914 -0.189 0.000 2.380 155 V HA 0.120 4.241 4.120 0.001 0.000 0.286 155 V C -0.682 175.167 176.094 -0.409 0.000 1.015 155 V CA -0.686 61.342 62.300 -0.454 0.000 0.834 155 V CB 1.319 32.823 31.823 -0.532 0.000 1.009 155 V HN 0.885 nan 8.190 nan 0.000 0.428 156 D N 4.753 124.943 120.400 -0.350 0.000 2.697 156 D HA -0.196 4.445 4.640 0.001 0.000 0.235 156 D C 0.934 177.147 176.300 -0.146 0.000 1.167 156 D CA 1.116 54.992 54.000 -0.206 0.000 0.656 156 D CB -0.675 40.036 40.800 -0.149 0.000 1.025 156 D HN 0.868 nan 8.370 nan 0.000 0.419 157 N N -3.099 115.524 118.700 -0.128 0.000 2.778 157 N HA -0.244 4.496 4.740 0.001 0.000 0.249 157 N C 0.149 175.609 175.510 -0.083 0.000 1.069 157 N CA 1.384 54.381 53.050 -0.088 0.000 0.831 157 N CB -1.252 37.197 38.487 -0.064 0.000 1.142 157 N HN 0.597 nan 8.380 nan 0.000 0.573 158 A N 0.936 123.685 122.820 -0.117 0.000 2.269 158 A HA 0.461 4.782 4.320 0.001 0.000 0.302 158 A C 0.643 178.187 177.584 -0.068 0.000 1.266 158 A CA -0.445 51.532 52.037 -0.100 0.000 0.894 158 A CB 0.613 19.524 19.000 -0.148 0.000 1.147 158 A HN 0.291 nan 8.150 nan 0.000 0.537 159 L N 2.888 124.091 121.223 -0.033 0.000 2.499 159 L HA 0.090 4.430 4.340 0.001 0.000 0.273 159 L C -0.411 176.467 176.870 0.013 0.000 1.195 159 L CA 0.412 55.252 54.840 -0.000 0.000 0.882 159 L CB 0.661 42.721 42.059 0.001 0.000 1.133 159 L HN 0.685 nan 8.230 nan 0.000 0.483 160 Q N 3.663 123.498 119.800 0.059 0.000 2.271 160 Q HA 0.326 4.666 4.340 0.001 0.000 0.258 160 Q C -0.767 175.279 176.000 0.078 0.000 0.936 160 Q CA -0.180 55.661 55.803 0.063 0.000 0.909 160 Q CB 1.929 30.727 28.738 0.100 0.000 1.253 160 Q HN 0.571 nan 8.270 nan 0.000 0.440 161 S N 0.218 115.946 115.700 0.046 0.000 2.733 161 S HA 0.546 5.017 4.470 0.001 0.000 0.294 161 S C 0.558 175.179 174.600 0.034 0.000 1.149 161 S CA 0.386 58.614 58.200 0.046 0.000 1.034 161 S CB 0.573 63.791 63.200 0.031 0.000 1.015 161 S HN 0.874 nan 8.310 nan 0.000 0.486 162 G N 4.258 113.083 108.800 0.042 0.000 2.184 162 G HA2 -0.281 3.679 3.960 0.001 0.000 0.264 162 G HA3 -0.281 3.679 3.960 0.001 0.000 0.264 162 G C 0.292 175.202 174.900 0.016 0.000 0.975 162 G CA 0.572 45.690 45.100 0.030 0.000 0.642 162 G HN 1.004 nan 8.290 nan 0.000 0.536 163 N N 0.256 118.957 118.700 0.003 0.000 2.376 163 N HA 0.378 5.118 4.740 0.001 0.000 0.249 163 N C 0.133 175.598 175.510 -0.074 0.000 1.140 163 N CA 0.587 53.620 53.050 -0.030 0.000 0.870 163 N CB 0.224 38.689 38.487 -0.037 0.000 1.124 163 N HN 1.042 nan 8.380 nan 0.000 0.505 164 S N -1.282 114.401 115.700 -0.029 0.000 2.536 164 S HA 0.514 4.984 4.470 0.001 0.000 0.271 164 S C -1.096 173.538 174.600 0.056 0.000 1.134 164 S CA -0.823 57.359 58.200 -0.030 0.000 0.897 164 S CB 2.223 65.423 63.200 0.000 0.000 1.094 164 S HN 0.169 nan 8.310 nan 0.000 0.473 165 Q N 0.931 120.770 119.800 0.066 0.000 2.387 165 Q HA 0.587 4.928 4.340 0.001 0.000 0.273 165 Q C -1.114 174.961 176.000 0.125 0.000 1.089 165 Q CA -0.795 55.058 55.803 0.083 0.000 0.824 165 Q CB 2.445 31.214 28.738 0.053 0.000 1.367 165 Q HN 0.760 nan 8.270 nan 0.000 0.443 166 E N 0.473 120.742 120.200 0.115 0.000 2.266 166 E HA 0.545 4.895 4.350 0.001 0.000 0.268 166 E C -1.469 175.195 176.600 0.106 0.000 0.879 166 E CA -0.500 55.977 56.400 0.129 0.000 0.762 166 E CB 2.387 32.161 29.700 0.123 0.000 1.199 166 E HN 0.301 nan 8.360 nan 0.000 0.422 167 S N 1.591 117.361 115.700 0.117 0.000 2.571 167 S HA 0.496 4.967 4.470 0.001 0.000 0.284 167 S C -1.239 173.436 174.600 0.125 0.000 1.128 167 S CA -0.597 57.666 58.200 0.104 0.000 0.970 167 S CB 1.210 64.465 63.200 0.092 0.000 1.039 167 S HN 0.228 nan 8.310 nan 0.000 0.485 168 V N 4.093 124.076 119.914 0.116 0.000 2.581 168 V HA 0.547 4.667 4.120 0.001 0.000 0.303 168 V C 0.670 176.839 176.094 0.125 0.000 1.041 168 V CA -0.793 61.585 62.300 0.130 0.000 0.907 168 V CB 1.839 33.717 31.823 0.092 0.000 0.994 168 V HN 1.016 nan 8.190 nan 0.000 0.442 169 T N 1.175 115.807 114.554 0.130 0.000 2.860 169 T HA 0.311 4.661 4.350 0.001 0.000 0.299 169 T C -0.004 174.800 174.700 0.174 0.000 1.045 169 T CA -0.684 61.487 62.100 0.119 0.000 1.071 169 T CB 0.751 69.661 68.868 0.069 0.000 0.985 169 T HN 0.594 nan 8.240 nan 0.000 0.537 170 E N 1.092 121.384 120.200 0.153 0.000 2.390 170 E HA 0.046 4.396 4.350 0.001 0.000 0.261 170 E C 0.323 176.843 176.600 -0.134 0.000 1.076 170 E CA -0.197 56.310 56.400 0.179 0.000 0.905 170 E CB 0.563 30.475 29.700 0.354 0.000 0.984 170 E HN 0.747 nan 8.360 nan 0.000 0.427 171 Q N 1.599 121.023 119.800 -0.627 0.000 2.283 171 Q HA -0.129 4.212 4.340 0.001 0.000 0.301 171 Q C -0.565 175.008 176.000 -0.713 0.000 1.063 171 Q CA 0.303 55.432 55.803 -1.123 0.000 0.952 171 Q CB 0.382 28.213 28.738 -1.511 0.000 1.166 171 Q HN 0.312 nan 8.270 nan 0.000 0.381 172 D N 1.160 121.267 120.400 -0.490 0.000 2.425 172 D HA -0.035 4.605 4.640 0.001 0.000 0.247 172 D C 0.718 176.914 176.300 -0.172 0.000 1.147 172 D CA 0.550 54.406 54.000 -0.239 0.000 0.879 172 D CB 0.840 41.523 40.800 -0.195 0.000 1.179 172 D HN 0.572 nan 8.370 nan 0.000 0.456 173 S N 2.844 118.523 115.700 -0.035 0.000 2.555 173 S HA -0.062 4.408 4.470 0.001 0.000 0.230 173 S C 1.382 175.987 174.600 0.008 0.000 0.978 173 S CA 0.488 58.713 58.200 0.042 0.000 0.934 173 S CB 0.123 63.382 63.200 0.098 0.000 0.766 173 S HN 0.510 nan 8.310 nan 0.000 0.533 174 K N 1.064 121.446 120.400 -0.030 0.000 2.309 174 K HA 0.061 4.381 4.320 0.001 0.000 0.210 174 K C 0.960 177.527 176.600 -0.055 0.000 1.114 174 K CA 0.978 57.249 56.287 -0.028 0.000 0.912 174 K CB 0.159 32.648 32.500 -0.017 0.000 1.198 174 K HN 0.406 nan 8.250 nan 0.000 0.471 175 D N -0.827 119.525 120.400 -0.080 0.000 2.369 175 D HA 0.071 4.711 4.640 0.001 0.000 0.211 175 D C -0.173 176.031 176.300 -0.160 0.000 1.077 175 D CA 0.220 54.162 54.000 -0.097 0.000 0.842 175 D CB 0.692 41.450 40.800 -0.069 0.000 0.947 175 D HN 0.062 nan 8.370 nan 0.000 0.509 176 S N -1.245 114.330 115.700 -0.209 0.000 3.361 176 S HA -0.180 4.291 4.470 0.001 0.000 0.288 176 S C 0.593 174.946 174.600 -0.411 0.000 1.269 176 S CA 1.038 59.049 58.200 -0.315 0.000 0.976 176 S CB -2.649 60.371 63.200 -0.299 0.000 1.162 176 S HN 0.839 nan 8.310 nan 0.000 0.643 177 T N -1.064 113.276 114.554 -0.356 0.000 2.897 177 T HA 0.747 5.098 4.350 0.001 0.000 0.278 177 T C -0.222 174.110 174.700 -0.614 0.000 0.981 177 T CA -0.584 61.321 62.100 -0.325 0.000 0.973 177 T CB 0.931 69.709 68.868 -0.150 0.000 1.092 177 T HN 0.194 nan 8.240 nan 0.000 0.543 178 Y N -0.913 119.140 120.300 -0.411 0.000 2.549 178 Y HA 0.669 5.220 4.550 0.001 0.000 0.339 178 Y C 0.520 175.966 175.900 -0.756 0.000 1.053 178 Y CA -0.960 56.787 58.100 -0.589 0.000 1.105 178 Y CB 2.473 40.498 38.460 -0.725 0.000 1.258 178 Y HN 0.720 nan 8.280 nan 0.000 0.478 179 S N 1.585 117.165 115.700 -0.199 0.000 2.570 179 S HA 0.742 5.213 4.470 0.001 0.000 0.286 179 S C -2.034 172.703 174.600 0.229 0.000 1.099 179 S CA -0.592 57.639 58.200 0.052 0.000 0.913 179 S CB 1.958 65.218 63.200 0.100 0.000 1.085 179 S HN 0.471 nan 8.310 nan 0.000 0.480 180 L N 2.329 123.799 121.223 0.412 0.000 2.482 180 L HA 0.785 5.125 4.340 0.001 0.000 0.263 180 L C -0.926 176.101 176.870 0.262 0.000 0.957 180 L CA -0.350 54.692 54.840 0.337 0.000 0.836 180 L CB 1.826 44.140 42.059 0.424 0.000 1.324 180 L HN 0.677 nan 8.230 nan 0.000 0.406 181 S N 2.381 118.212 115.700 0.217 0.000 2.478 181 S HA 0.772 5.243 4.470 0.001 0.000 0.312 181 S C -0.499 174.237 174.600 0.227 0.000 1.094 181 S CA -0.439 57.895 58.200 0.223 0.000 1.081 181 S CB 1.407 64.720 63.200 0.189 0.000 1.007 181 S HN 0.907 nan 8.310 nan 0.000 0.475 182 S N 2.583 118.458 115.700 0.291 0.000 2.449 182 S HA 0.604 5.075 4.470 0.001 0.000 0.310 182 S C -0.629 174.253 174.600 0.469 0.000 1.096 182 S CA -0.463 57.966 58.200 0.382 0.000 1.095 182 S CB 0.637 64.112 63.200 0.458 0.000 1.007 182 S HN 0.798 nan 8.310 nan 0.000 0.474 183 T N 5.885 120.598 114.554 0.264 0.000 2.821 183 T HA 0.328 4.678 4.350 0.001 0.000 0.307 183 T C -0.457 174.153 174.700 -0.151 0.000 1.034 183 T CA -0.397 61.758 62.100 0.092 0.000 0.953 183 T CB 0.589 69.490 68.868 0.056 0.000 0.968 183 T HN 0.553 nan 8.240 nan 0.000 0.462 184 L N 4.395 125.292 121.223 -0.543 0.000 2.315 184 L HA 0.415 4.755 4.340 0.001 0.000 0.283 184 L C -0.003 176.649 176.870 -0.363 0.000 1.089 184 L CA 0.499 54.885 54.840 -0.756 0.000 0.833 184 L CB 0.474 41.577 42.059 -1.593 0.000 1.170 184 L HN 0.503 nan 8.230 nan 0.000 0.442 185 T N 6.783 121.204 114.554 -0.221 0.000 2.772 185 T HA 0.680 5.030 4.350 0.001 0.000 0.288 185 T C -0.661 173.996 174.700 -0.073 0.000 0.994 185 T CA -0.264 61.763 62.100 -0.123 0.000 0.951 185 T CB 0.540 69.359 68.868 -0.082 0.000 0.933 185 T HN 0.347 nan 8.240 nan 0.000 0.447 186 L N 1.535 122.734 121.223 -0.041 0.000 2.350 186 L HA 0.666 5.007 4.340 0.001 0.000 0.260 186 L C 0.592 177.479 176.870 0.028 0.000 1.015 186 L CA -1.013 53.844 54.840 0.028 0.000 0.821 186 L CB 1.314 43.449 42.059 0.126 0.000 1.370 186 L HN 0.493 nan 8.230 nan 0.000 0.416 187 S N 0.361 116.093 115.700 0.054 0.000 2.558 187 S HA 0.004 4.474 4.470 0.001 0.000 0.287 187 S C 1.191 175.853 174.600 0.103 0.000 1.321 187 S CA 0.358 58.594 58.200 0.060 0.000 1.048 187 S CB 0.379 63.618 63.200 0.065 0.000 0.844 187 S HN 0.815 nan 8.310 nan 0.000 0.512 188 K N 3.646 124.094 120.400 0.081 0.000 2.217 188 K HA 0.019 4.340 4.320 0.001 0.000 0.202 188 K C 1.919 178.618 176.600 0.165 0.000 1.051 188 K CA 1.245 57.609 56.287 0.129 0.000 0.952 188 K CB -0.517 32.024 32.500 0.068 0.000 0.736 188 K HN 0.591 nan 8.250 nan 0.000 0.453 189 A N 1.911 124.796 122.820 0.108 0.000 1.877 189 A HA -0.182 4.138 4.320 0.001 0.000 0.216 189 A C 1.644 179.288 177.584 0.100 0.000 1.186 189 A CA 1.901 53.988 52.037 0.084 0.000 0.620 189 A CB -0.562 18.471 19.000 0.055 0.000 0.822 189 A HN 0.429 nan 8.150 nan 0.000 0.443 190 D N -1.843 118.642 120.400 0.141 0.000 2.123 190 D HA -0.117 4.523 4.640 0.001 0.000 0.200 190 D C 1.709 178.186 176.300 0.295 0.000 0.976 190 D CA 1.413 55.527 54.000 0.191 0.000 0.831 190 D CB -0.503 40.416 40.800 0.199 0.000 0.974 190 D HN 0.564 nan 8.370 nan 0.000 0.469 191 Y N 1.982 122.396 120.300 0.190 0.000 2.114 191 Y HA -0.204 4.346 4.550 0.001 0.000 0.282 191 Y C 1.882 177.928 175.900 0.243 0.000 1.165 191 Y CA 1.745 59.993 58.100 0.247 0.000 1.148 191 Y CB -0.105 38.403 38.460 0.081 0.000 0.972 191 Y HN -0.033 nan 8.280 nan 0.000 0.504 192 E N -0.036 120.207 120.200 0.072 0.000 2.427 192 E HA -0.120 4.231 4.350 0.001 0.000 0.196 192 E C 1.389 177.941 176.600 -0.080 0.000 1.028 192 E CA 0.829 57.206 56.400 -0.039 0.000 0.864 192 E CB -0.046 29.687 29.700 0.055 0.000 0.813 192 E HN 0.633 nan 8.360 nan 0.000 0.514 193 K N -0.295 120.034 120.400 -0.119 0.000 2.417 193 K HA 0.122 4.442 4.320 0.001 0.000 0.196 193 K C -0.210 176.057 176.600 -0.555 0.000 1.023 193 K CA 0.186 56.292 56.287 -0.301 0.000 1.122 193 K CB 0.201 32.504 32.500 -0.328 0.000 0.850 193 K HN 0.074 nan 8.250 nan 0.000 0.521 194 H N -0.567 118.481 119.070 -0.038 0.000 2.895 194 H HA 0.250 4.806 4.556 0.001 0.000 0.373 194 H C -0.020 175.270 175.328 -0.063 0.000 1.174 194 H CA -1.045 54.950 56.048 -0.089 0.000 1.144 194 H CB 2.582 32.239 29.762 -0.175 0.000 1.793 194 H HN -0.088 nan 8.280 nan 0.000 0.551 195 K N 0.950 121.360 120.400 0.018 0.000 2.214 195 K HA 0.232 4.552 4.320 0.001 0.000 0.210 195 K C -0.381 176.213 176.600 -0.010 0.000 1.036 195 K CA 0.414 56.714 56.287 0.022 0.000 0.958 195 K CB 0.669 33.171 32.500 0.004 0.000 0.973 195 K HN 0.281 nan 8.250 nan 0.000 0.466 196 V N 2.795 122.603 119.914 -0.176 0.000 2.383 196 V HA 0.222 4.342 4.120 0.001 0.000 0.275 196 V C -1.194 174.637 176.094 -0.438 0.000 1.036 196 V CA -0.550 61.629 62.300 -0.200 0.000 0.889 196 V CB 0.600 32.338 31.823 -0.140 0.000 0.985 196 V HN 0.162 nan 8.190 nan 0.000 0.459 197 Y N 3.352 123.392 120.300 -0.433 0.000 2.402 197 Y HA 0.700 5.250 4.550 0.001 0.000 0.332 197 Y C 0.425 176.181 175.900 -0.241 0.000 0.960 197 Y CA -0.402 57.457 58.100 -0.401 0.000 1.228 197 Y CB 1.676 39.661 38.460 -0.790 0.000 1.120 197 Y HN 0.707 nan 8.280 nan 0.000 0.491 198 A N 2.178 125.018 122.820 0.034 0.000 2.342 198 A HA 0.645 4.965 4.320 0.001 0.000 0.323 198 A C -1.201 176.312 177.584 -0.118 0.000 1.125 198 A CA -0.674 51.348 52.037 -0.024 0.000 0.785 198 A CB 0.919 19.876 19.000 -0.071 0.000 1.221 198 A HN 0.808 nan 8.150 nan 0.000 0.463 199 c N 2.508 120.926 118.600 -0.303 0.000 2.271 199 c HA 0.615 5.186 4.570 0.001 0.000 0.323 199 c C -0.089 173.773 174.090 -0.380 0.000 1.245 199 c CA -0.383 55.562 56.329 -0.639 0.000 1.548 199 c CB -0.474 41.620 42.510 -0.693 0.000 2.214 199 c HN 0.887 nan 8.230 nan 0.000 0.477 200 E N 4.515 124.507 120.200 -0.346 0.000 2.151 200 E HA 0.577 4.928 4.350 0.001 0.000 0.275 200 E C -1.271 175.191 176.600 -0.229 0.000 0.936 200 E CA -0.296 55.967 56.400 -0.228 0.000 0.777 200 E CB 1.462 31.066 29.700 -0.160 0.000 1.108 200 E HN 0.606 nan 8.360 nan 0.000 0.401 201 V N 3.817 123.614 119.914 -0.194 0.000 2.459 201 V HA 0.348 4.468 4.120 0.001 0.000 0.295 201 V C -0.092 175.923 176.094 -0.132 0.000 1.029 201 V CA -0.594 61.596 62.300 -0.183 0.000 0.874 201 V CB 1.926 33.623 31.823 -0.210 0.000 0.985 201 V HN 0.711 nan 8.190 nan 0.000 0.438 202 T N 3.960 118.447 114.554 -0.113 0.000 2.807 202 T HA 0.668 5.018 4.350 0.001 0.000 0.279 202 T C -1.059 173.621 174.700 -0.034 0.000 0.993 202 T CA -0.354 61.702 62.100 -0.072 0.000 0.970 202 T CB 0.884 69.710 68.868 -0.071 0.000 0.950 202 T HN 0.896 nan 8.240 nan 0.000 0.441 203 H N 0.556 119.546 119.070 -0.134 0.000 3.064 203 H HA 0.290 4.847 4.556 0.001 0.000 0.352 203 H C 0.718 176.003 175.328 -0.072 0.000 1.260 203 H CA -0.529 55.441 56.048 -0.131 0.000 1.160 203 H CB 1.646 31.291 29.762 -0.194 0.000 1.879 203 H HN 0.520 nan 8.280 nan 0.000 0.544 204 Q N 2.016 121.446 119.800 -0.616 0.000 2.135 204 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 204 Q C 1.334 177.304 176.000 -0.050 0.000 0.981 204 Q CA 1.865 57.487 55.803 -0.302 0.000 0.856 204 Q CB -0.252 28.276 28.738 -0.349 0.000 0.902 204 Q HN 0.858 nan 8.270 nan 0.000 0.425 205 G N -0.259 108.651 108.800 0.184 0.000 2.920 205 G HA2 0.079 4.040 3.960 0.001 0.000 0.208 205 G HA3 0.079 4.040 3.960 0.001 0.000 0.208 205 G C 0.006 174.984 174.900 0.131 0.000 1.159 205 G CA -0.199 45.028 45.100 0.211 0.000 0.784 205 G HN 0.099 nan 8.290 nan 0.000 0.535 206 L N 1.087 122.373 121.223 0.106 0.000 2.262 206 L HA 0.393 4.733 4.340 0.001 0.000 0.288 206 L C 1.597 178.472 176.870 0.008 0.000 1.035 206 L CA -0.373 54.489 54.840 0.038 0.000 0.820 206 L CB 0.991 43.062 42.059 0.021 0.000 1.204 206 L HN 0.080 nan 8.230 nan 0.000 0.424 207 S N 2.305 118.006 115.700 0.001 0.000 2.365 207 S HA -0.068 4.402 4.470 0.001 0.000 0.225 207 S C 0.922 175.512 174.600 -0.017 0.000 1.039 207 S CA 1.441 59.636 58.200 -0.007 0.000 1.033 207 S CB 0.177 63.373 63.200 -0.007 0.000 0.887 207 S HN 0.637 nan 8.310 nan 0.000 0.447 208 S N 0.445 116.131 115.700 -0.022 0.000 2.541 208 S HA 0.632 5.103 4.470 0.001 0.000 0.280 208 S C -2.936 171.640 174.600 -0.040 0.000 1.112 208 S CA -1.470 56.711 58.200 -0.031 0.000 0.925 208 S CB 1.502 64.684 63.200 -0.030 0.000 1.067 208 S HN 0.114 nan 8.310 nan 0.000 0.479 209 P HA 0.026 nan 4.420 nan 0.000 0.263 209 P C -1.232 176.025 177.300 -0.072 0.000 1.168 209 P CA -0.019 63.043 63.100 -0.063 0.000 0.759 209 P CB 0.272 31.933 31.700 -0.066 0.000 0.782 210 V N 3.971 123.831 119.914 -0.091 0.000 2.427 210 V HA 0.285 4.406 4.120 0.001 0.000 0.286 210 V C 0.366 176.387 176.094 -0.121 0.000 1.034 210 V CA -0.134 62.105 62.300 -0.101 0.000 0.893 210 V CB 1.650 33.405 31.823 -0.114 0.000 0.982 210 V HN 0.494 nan 8.190 nan 0.000 0.452 211 T N 5.573 120.062 114.554 -0.108 0.000 2.758 211 T HA 0.417 4.767 4.350 0.001 0.000 0.285 211 T C -0.276 174.361 174.700 -0.105 0.000 0.981 211 T CA -0.764 61.266 62.100 -0.117 0.000 0.965 211 T CB 0.805 69.617 68.868 -0.095 0.000 0.927 211 T HN 0.407 nan 8.240 nan 0.000 0.448 212 K N 2.855 123.183 120.400 -0.121 0.000 2.185 212 K HA 0.660 4.980 4.320 0.001 0.000 0.269 212 K C -0.125 176.459 176.600 -0.027 0.000 0.987 212 K CA -0.558 55.685 56.287 -0.073 0.000 0.865 212 K CB 1.782 34.230 32.500 -0.087 0.000 1.090 212 K HN 0.799 nan 8.250 nan 0.000 0.450 213 S N 1.541 117.261 115.700 0.033 0.000 2.618 213 S HA 0.804 5.274 4.470 0.001 0.000 0.277 213 S C -0.694 174.018 174.600 0.186 0.000 1.138 213 S CA -0.946 57.288 58.200 0.057 0.000 0.844 213 S CB 1.185 64.377 63.200 -0.014 0.000 1.127 213 S HN 0.485 nan 8.310 nan 0.000 0.474 214 F N -0.683 119.358 119.950 0.153 0.000 2.650 214 F HA 0.743 5.271 4.527 0.001 0.000 0.320 214 F C -1.096 174.812 175.800 0.180 0.000 1.091 214 F CA -1.213 56.874 58.000 0.146 0.000 0.962 214 F CB 1.007 40.094 39.000 0.146 0.000 1.363 214 F HN 0.629 nan 8.300 nan 0.000 0.482 215 N N 1.319 120.248 118.700 0.383 0.000 2.392 215 N HA 0.309 5.049 4.740 0.001 0.000 0.283 215 N C -0.927 174.831 175.510 0.413 0.000 1.003 215 N CA -1.027 52.183 53.050 0.266 0.000 0.892 215 N CB 1.620 40.202 38.487 0.159 0.000 1.193 215 N HN 0.532 nan 8.380 nan 0.000 0.487 216 R N 1.786 122.504 120.500 0.362 0.000 2.817 216 R HA 0.243 4.583 4.340 0.001 0.000 0.264 216 R C -0.033 176.380 176.300 0.188 0.000 1.009 216 R CA 0.662 56.947 56.100 0.307 0.000 1.133 216 R CB 0.087 30.415 30.300 0.046 0.000 1.013 216 R HN 0.808 nan 8.270 nan 0.000 0.453 217 G N 1.843 110.744 108.800 0.167 0.000 2.653 217 G HA2 -0.118 3.843 3.960 0.001 0.000 0.656 217 G HA3 -0.118 3.843 3.960 0.001 0.000 0.656 217 G C -0.022 174.942 174.900 0.107 0.000 1.419 217 G CA -0.121 45.047 45.100 0.115 0.000 0.862 217 G HN 0.745 nan 8.290 nan 0.000 0.639 218 E N 0.517 120.768 120.200 0.086 0.000 2.516 218 E HA 0.114 4.464 4.350 0.001 0.000 0.199 218 E C 1.707 178.335 176.600 0.046 0.000 1.069 218 E CA 0.233 56.667 56.400 0.057 0.000 0.876 218 E CB -0.721 29.007 29.700 0.047 0.000 0.843 218 E HN 1.292 nan 8.360 nan 0.000 0.530 219 C N 0.000 119.332 119.300 0.054 0.000 2.653 219 C HA 0.000 4.460 4.460 0.001 0.000 0.325 219 C CA 0.000 59.045 59.018 0.045 0.000 1.963 219 C CB 0.000 27.772 27.740 0.054 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568