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 1tkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIEXXXX DATA SEQUENCE GRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.062 177.584 -0.869 0.000 1.274 1 A CA 0.000 51.234 52.037 -1.338 0.000 0.836 1 A CB 0.000 18.459 19.000 -0.901 0.000 0.831 2 P HA 0.350 nan 4.420 nan 0.000 0.276 2 P C -1.079 175.991 177.300 -0.383 0.000 1.252 2 P CA -0.081 62.704 63.100 -0.526 0.000 0.802 2 P CB 0.648 32.072 31.700 -0.461 0.000 1.035 3 D N 1.714 121.978 120.400 -0.228 0.000 2.338 3 D HA 0.074 4.714 4.640 0.000 0.000 0.255 3 D C -0.034 176.184 176.300 -0.137 0.000 1.237 3 D CA -0.291 53.619 54.000 -0.151 0.000 0.883 3 D CB -0.016 40.726 40.800 -0.097 0.000 1.087 3 D HN 0.057 nan 8.370 nan 0.000 0.485 4 I N 6.030 126.520 120.570 -0.135 0.000 2.587 4 I HA 0.089 4.259 4.170 0.000 0.000 0.284 4 I C -1.955 174.121 176.117 -0.069 0.000 1.134 4 I CA -2.232 59.008 61.300 -0.100 0.000 1.410 4 I CB 0.225 38.165 38.000 -0.100 0.000 1.392 4 I HN 0.198 nan 8.210 nan 0.000 0.545 5 P HA 0.039 nan 4.420 nan 0.000 0.270 5 P C 0.854 178.128 177.300 -0.043 0.000 1.242 5 P CA -0.297 62.774 63.100 -0.048 0.000 0.768 5 P CB 0.704 32.376 31.700 -0.048 0.000 0.820 6 L N 5.429 126.631 121.223 -0.035 0.000 2.043 6 L HA -0.254 4.086 4.340 0.000 0.000 0.212 6 L C 2.111 178.958 176.870 -0.038 0.000 1.075 6 L CA 2.487 57.310 54.840 -0.027 0.000 0.752 6 L CB -1.340 40.710 42.059 -0.016 0.000 0.891 6 L HN 0.377 nan 8.230 nan 0.000 0.432 7 A N -0.541 122.252 122.820 -0.045 0.000 1.940 7 A HA -0.233 4.087 4.320 0.000 0.000 0.219 7 A C 2.035 179.561 177.584 -0.095 0.000 1.176 7 A CA 1.960 53.963 52.037 -0.058 0.000 0.631 7 A CB -0.812 18.159 19.000 -0.050 0.000 0.814 7 A HN 0.635 nan 8.150 nan 0.000 0.446 8 N N 0.038 118.673 118.700 -0.108 0.000 2.216 8 N HA -0.086 4.654 4.740 0.000 0.000 0.183 8 N C 1.602 176.942 175.510 -0.284 0.000 1.017 8 N CA 1.490 54.421 53.050 -0.197 0.000 0.861 8 N CB -0.626 37.783 38.487 -0.130 0.000 0.986 8 N HN 0.269 nan 8.380 nan 0.000 0.428 9 V N 1.729 121.584 119.914 -0.099 0.000 2.295 9 V HA -0.178 3.942 4.120 0.000 0.000 0.246 9 V C 2.194 178.276 176.094 -0.021 0.000 1.049 9 V CA 1.397 63.703 62.300 0.010 0.000 1.024 9 V CB -0.352 31.491 31.823 0.033 0.000 0.648 9 V HN 0.267 nan 8.190 nan 0.000 0.447 10 K N 0.439 120.809 120.400 -0.049 0.000 2.147 10 K HA -0.088 4.232 4.320 0.000 0.000 0.205 10 K C 2.279 178.838 176.600 -0.068 0.000 1.049 10 K CA 1.503 57.767 56.287 -0.039 0.000 0.936 10 K CB -0.584 31.895 32.500 -0.035 0.000 0.722 10 K HN 0.497 nan 8.250 nan 0.000 0.446 11 A N 1.516 124.252 122.820 -0.140 0.000 1.930 11 A HA -0.172 4.148 4.320 0.000 0.000 0.217 11 A C 1.864 179.368 177.584 -0.133 0.000 1.175 11 A CA 1.212 53.156 52.037 -0.154 0.000 0.627 11 A CB -0.606 18.277 19.000 -0.195 0.000 0.815 11 A HN 0.273 nan 8.150 nan 0.000 0.443 12 H N 0.141 119.225 119.070 0.024 0.000 2.353 12 H HA -0.064 4.492 4.556 0.000 0.000 0.300 12 H C 2.068 177.349 175.328 -0.079 0.000 1.090 12 H CA 1.569 57.635 56.048 0.029 0.000 1.327 12 H CB -0.589 29.238 29.762 0.109 0.000 1.383 12 H HN 0.429 nan 8.280 nan 0.000 0.508 13 L N 0.131 121.393 121.223 0.065 0.000 2.046 13 L HA -0.167 4.173 4.340 0.000 0.000 0.208 13 L C 2.539 179.385 176.870 -0.039 0.000 1.077 13 L CA 1.499 56.348 54.840 0.015 0.000 0.747 13 L CB -0.702 41.371 42.059 0.023 0.000 0.896 13 L HN 0.233 nan 8.230 nan 0.000 0.432 14 T N -1.092 113.429 114.554 -0.055 0.000 2.720 14 T HA -0.195 4.155 4.350 0.000 0.000 0.268 14 T C 1.948 176.575 174.700 -0.121 0.000 1.037 14 T CA 1.106 63.163 62.100 -0.071 0.000 1.144 14 T CB -0.113 68.717 68.868 -0.063 0.000 0.864 14 T HN 0.305 nan 8.240 nan 0.000 0.444 15 Q N 0.682 120.361 119.800 -0.202 0.000 2.084 15 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 15 Q C 2.518 178.310 176.000 -0.346 0.000 0.978 15 Q CA 1.045 56.630 55.803 -0.365 0.000 0.844 15 Q CB -0.610 27.658 28.738 -0.784 0.000 0.898 15 Q HN 0.505 nan 8.270 nan 0.000 0.426 16 L N 0.257 121.312 121.223 -0.279 0.000 2.093 16 L HA -0.151 4.189 4.340 0.000 0.000 0.208 16 L C 2.650 179.466 176.870 -0.090 0.000 1.085 16 L CA 1.139 55.880 54.840 -0.165 0.000 0.755 16 L CB -0.573 41.440 42.059 -0.076 0.000 0.904 16 L HN 0.187 nan 8.230 nan 0.000 0.435 17 S N -0.591 115.066 115.700 -0.071 0.000 2.370 17 S HA -0.206 4.264 4.470 0.000 0.000 0.226 17 S C 2.008 176.580 174.600 -0.047 0.000 1.033 17 S CA 2.145 60.321 58.200 -0.040 0.000 1.011 17 S CB -0.215 62.966 63.200 -0.030 0.000 0.852 17 S HN 0.420 nan 8.310 nan 0.000 0.457 18 T N 2.307 116.818 114.554 -0.072 0.000 2.746 18 T HA 0.038 4.388 4.350 0.000 0.000 0.267 18 T C 1.714 176.376 174.700 -0.063 0.000 1.039 18 T CA 1.491 63.552 62.100 -0.065 0.000 1.142 18 T CB -0.383 68.437 68.868 -0.080 0.000 0.866 18 T HN 0.410 nan 8.240 nan 0.000 0.444 19 I N 1.294 121.811 120.570 -0.087 0.000 2.208 19 I HA -0.224 3.947 4.170 0.000 0.000 0.245 19 I C 2.870 178.967 176.117 -0.033 0.000 1.097 19 I CA 1.177 62.436 61.300 -0.068 0.000 1.363 19 I CB -0.444 37.498 38.000 -0.097 0.000 1.051 19 I HN 0.201 nan 8.210 nan 0.000 0.413 20 A N 0.663 123.470 122.820 -0.022 0.000 1.877 20 A HA -0.180 4.140 4.320 0.000 0.000 0.216 20 A C 2.542 180.126 177.584 -0.000 0.000 1.186 20 A CA 1.877 53.916 52.037 0.003 0.000 0.620 20 A CB -0.905 18.103 19.000 0.015 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.443 21 A N 0.206 123.021 122.820 -0.009 0.000 1.972 21 A HA -0.209 4.111 4.320 0.000 0.000 0.219 21 A C 1.768 179.347 177.584 -0.008 0.000 1.169 21 A CA 1.653 53.685 52.037 -0.007 0.000 0.635 21 A CB -0.856 18.137 19.000 -0.012 0.000 0.810 21 A HN 0.744 nan 8.150 nan 0.000 0.446 22 N N -0.136 118.555 118.700 -0.014 0.000 2.515 22 N HA -0.010 4.730 4.740 0.000 0.000 0.185 22 N C -0.305 175.200 175.510 -0.009 0.000 1.109 22 N CA 0.274 53.316 53.050 -0.014 0.000 0.903 22 N CB 0.090 38.563 38.487 -0.022 0.000 0.969 22 N HN 0.381 nan 8.380 nan 0.000 0.450 23 N N -0.089 118.610 118.700 -0.003 0.000 2.672 23 N HA 0.116 4.856 4.740 0.000 0.000 0.295 23 N C 0.073 175.589 175.510 0.011 0.000 1.924 23 N CA 0.076 53.128 53.050 0.004 0.000 0.851 23 N CB 1.419 39.910 38.487 0.006 0.000 1.281 23 N HN 0.171 nan 8.380 nan 0.000 0.494 24 G N 0.269 109.074 108.800 0.008 0.000 2.148 24 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 24 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 24 G C 0.864 175.772 174.900 0.013 0.000 0.981 24 G CA 0.424 45.530 45.100 0.010 0.000 0.670 24 G HN 0.896 nan 8.290 nan 0.000 0.528 25 G N -1.346 107.462 108.800 0.014 0.000 2.157 25 G HA2 0.049 4.009 3.960 0.000 0.000 0.239 25 G HA3 0.049 4.009 3.960 0.000 0.000 0.239 25 G C 0.043 174.959 174.900 0.027 0.000 0.982 25 G CA 1.013 46.124 45.100 0.017 0.000 0.650 25 G HN 2.387 nan 8.290 nan 0.000 0.527 26 N N -2.232 116.488 118.700 0.034 0.000 2.972 26 N HA 0.725 5.465 4.740 0.000 0.000 0.262 26 N C -0.096 175.457 175.510 0.073 0.000 1.478 26 N CA -1.293 51.789 53.050 0.052 0.000 0.841 26 N CB 0.581 39.097 38.487 0.048 0.000 1.512 26 N HN 0.060 nan 8.380 nan 0.000 0.548 27 R N -0.569 119.997 120.500 0.111 0.000 2.734 27 R HA 0.575 4.915 4.340 0.000 0.000 0.395 27 R C -0.804 175.643 176.300 0.246 0.000 1.096 27 R CA -0.570 55.635 56.100 0.175 0.000 1.071 27 R CB 0.952 31.358 30.300 0.175 0.000 1.348 27 R HN 0.624 nan 8.270 nan 0.000 0.600 28 A N 0.535 123.455 122.820 0.166 0.000 2.302 28 A HA 0.219 4.539 4.320 0.000 0.000 0.285 28 A C -0.363 177.294 177.584 0.122 0.000 1.105 28 A CA -0.456 51.658 52.037 0.130 0.000 0.816 28 A CB 0.222 19.268 19.000 0.076 0.000 1.067 28 A HN 0.545 nan 8.150 nan 0.000 0.489 29 H N 0.019 119.059 119.070 -0.051 0.000 3.064 29 H HA 0.303 4.859 4.556 0.000 0.000 0.329 29 H C 1.433 176.756 175.328 -0.008 0.000 1.020 29 H CA 1.822 57.809 56.048 -0.100 0.000 1.402 29 H CB 0.315 30.012 29.762 -0.109 0.000 1.379 29 H HN 1.556 nan 8.280 nan 0.000 0.594 30 G N 4.045 112.451 108.800 -0.657 0.000 2.179 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 30 G C 0.192 175.008 174.900 -0.139 0.000 0.977 30 G CA 0.342 45.164 45.100 -0.463 0.000 0.641 30 G HN 0.775 nan 8.290 nan 0.000 0.533 31 R N 0.028 120.507 120.500 -0.036 0.000 2.778 31 R HA 0.474 4.814 4.340 0.000 0.000 0.277 31 R C -1.694 174.642 176.300 0.060 0.000 0.977 31 R CA -1.588 54.523 56.100 0.019 0.000 0.950 31 R CB 1.805 32.125 30.300 0.034 0.000 1.165 31 R HN -0.011 nan 8.270 nan 0.000 0.474 32 P HA -0.105 nan 4.420 nan 0.000 0.222 32 P C 1.170 178.489 177.300 0.032 0.000 1.147 32 P CA 1.114 64.232 63.100 0.030 0.000 0.790 32 P CB 0.102 31.807 31.700 0.009 0.000 0.780 33 G N -0.971 107.860 108.800 0.052 0.000 2.448 33 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 33 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 33 G C 1.548 176.495 174.900 0.078 0.000 1.127 33 G CA 0.346 45.475 45.100 0.049 0.000 0.766 33 G HN 0.217 nan 8.290 nan 0.000 0.552 34 Y N 1.518 121.841 120.300 0.038 0.000 2.153 34 Y HA -0.014 4.536 4.550 0.000 0.000 0.289 34 Y C 2.717 178.640 175.900 0.037 0.000 1.127 34 Y CA 2.000 60.144 58.100 0.073 0.000 1.131 34 Y CB -0.226 38.308 38.460 0.123 0.000 0.995 34 Y HN 0.135 nan 8.280 nan 0.000 0.505 35 K N 0.905 121.230 120.400 -0.125 0.000 2.103 35 K HA -0.118 4.202 4.320 0.000 0.000 0.207 35 K C 2.075 178.501 176.600 -0.289 0.000 1.048 35 K CA 1.520 57.624 56.287 -0.305 0.000 0.930 35 K CB -0.807 31.583 32.500 -0.184 0.000 0.716 35 K HN 0.394 nan 8.250 nan 0.000 0.444 36 A N -0.235 122.484 122.820 -0.169 0.000 1.933 36 A HA -0.113 4.207 4.320 0.000 0.000 0.218 36 A C 2.232 179.733 177.584 -0.139 0.000 1.175 36 A CA 1.998 53.958 52.037 -0.129 0.000 0.628 36 A CB -0.715 18.241 19.000 -0.074 0.000 0.814 36 A HN 0.363 nan 8.150 nan 0.000 0.444 37 S N -0.368 115.223 115.700 -0.181 0.000 2.356 37 S HA -0.138 4.332 4.470 0.000 0.000 0.223 37 S C 1.906 176.371 174.600 -0.224 0.000 1.032 37 S CA 1.419 59.522 58.200 -0.163 0.000 1.005 37 S CB -0.521 62.590 63.200 -0.148 0.000 0.867 37 S HN 0.349 nan 8.310 nan 0.000 0.449 38 V N 2.631 122.299 119.914 -0.410 0.000 2.332 38 V HA -0.220 3.900 4.120 0.000 0.000 0.248 38 V C 2.072 177.990 176.094 -0.294 0.000 1.055 38 V CA 1.954 64.022 62.300 -0.387 0.000 1.038 38 V CB -0.751 30.789 31.823 -0.472 0.000 0.651 38 V HN 0.392 nan 8.190 nan 0.000 0.450 39 D N -1.304 118.948 120.400 -0.246 0.000 2.144 39 D HA -0.192 4.448 4.640 0.000 0.000 0.199 39 D C 1.889 178.097 176.300 -0.154 0.000 0.984 39 D CA 1.503 55.392 54.000 -0.186 0.000 0.834 39 D CB -0.326 40.387 40.800 -0.145 0.000 0.955 39 D HN 0.599 nan 8.370 nan 0.000 0.465 40 Y N 1.739 121.906 120.300 -0.222 0.000 2.097 40 Y HA -0.252 4.299 4.550 0.000 0.000 0.282 40 Y C 2.225 177.960 175.900 -0.275 0.000 1.152 40 Y CA 1.366 59.345 58.100 -0.203 0.000 1.136 40 Y CB -0.474 37.883 38.460 -0.171 0.000 0.975 40 Y HN -0.197 nan 8.280 nan 0.000 0.498 41 V N 1.054 120.710 119.914 -0.430 0.000 2.343 41 V HA -0.297 3.823 4.120 0.000 0.000 0.247 41 V C 2.439 178.132 176.094 -0.668 0.000 1.051 41 V CA 2.322 64.190 62.300 -0.720 0.000 1.036 41 V CB -0.763 30.537 31.823 -0.871 0.000 0.654 41 V HN 0.372 nan 8.190 nan 0.000 0.451 42 K N 0.324 120.436 120.400 -0.480 0.000 2.057 42 K HA -0.176 4.144 4.320 0.000 0.000 0.207 42 K C 2.191 178.623 176.600 -0.280 0.000 1.049 42 K CA 1.539 57.622 56.287 -0.340 0.000 0.931 42 K CB -0.323 32.041 32.500 -0.228 0.000 0.714 42 K HN 0.427 nan 8.250 nan 0.000 0.440 43 A N 1.568 124.215 122.820 -0.289 0.000 1.902 43 A HA -0.151 4.169 4.320 0.000 0.000 0.217 43 A C 1.870 179.306 177.584 -0.246 0.000 1.181 43 A CA 1.428 53.330 52.037 -0.225 0.000 0.623 43 A CB -0.307 18.571 19.000 -0.203 0.000 0.818 43 A HN 0.186 nan 8.150 nan 0.000 0.443 44 K N -0.088 120.077 120.400 -0.390 0.000 2.097 44 K HA -0.014 4.306 4.320 0.000 0.000 0.206 44 K C 1.857 178.325 176.600 -0.220 0.000 1.049 44 K CA 1.081 57.170 56.287 -0.330 0.000 0.933 44 K CB -0.680 31.531 32.500 -0.481 0.000 0.717 44 K HN 0.557 nan 8.250 nan 0.000 0.442 45 L N 1.044 122.101 121.223 -0.277 0.000 2.109 45 L HA -0.165 4.175 4.340 0.000 0.000 0.207 45 L C 1.947 178.871 176.870 0.090 0.000 1.086 45 L CA 1.031 55.783 54.840 -0.145 0.000 0.760 45 L CB -0.387 41.479 42.059 -0.322 0.000 0.910 45 L HN 0.067 nan 8.230 nan 0.000 0.437 46 D N 0.404 120.808 120.400 0.006 0.000 2.117 46 D HA -0.159 4.482 4.640 0.000 0.000 0.197 46 D C 2.224 178.564 176.300 0.067 0.000 0.987 46 D CA 1.548 55.582 54.000 0.057 0.000 0.829 46 D CB 0.002 40.801 40.800 -0.001 0.000 0.961 46 D HN 0.300 nan 8.370 nan 0.000 0.460 47 A N 0.618 123.452 122.820 0.023 0.000 2.015 47 A HA 0.047 4.367 4.320 0.000 0.000 0.219 47 A C 2.153 179.785 177.584 0.079 0.000 1.163 47 A CA 1.676 53.730 52.037 0.029 0.000 0.646 47 A CB -0.306 18.689 19.000 -0.009 0.000 0.806 47 A HN 0.219 nan 8.150 nan 0.000 0.448 48 A N -2.124 120.779 122.820 0.138 0.000 2.169 48 A HA 0.423 4.743 4.320 0.000 0.000 0.212 48 A C 1.706 179.476 177.584 0.309 0.000 1.153 48 A CA 1.281 53.448 52.037 0.218 0.000 0.756 48 A CB -0.518 18.637 19.000 0.259 0.000 0.813 48 A HN 1.742 nan 8.150 nan 0.000 0.471 49 G N -2.744 106.213 108.800 0.262 0.000 2.192 49 G HA2 -0.209 3.751 3.960 0.000 0.000 0.193 49 G HA3 -0.209 3.751 3.960 0.000 0.000 0.193 49 G C -0.026 174.950 174.900 0.126 0.000 0.999 49 G CA -0.104 45.088 45.100 0.153 0.000 0.659 49 G HN 0.320 nan 8.290 nan 0.000 0.503 50 Y N 1.640 122.113 120.300 0.288 0.000 2.457 50 Y HA 0.439 4.990 4.550 0.000 0.000 0.341 50 Y C 1.425 177.420 175.900 0.158 0.000 1.240 50 Y CA 0.995 59.270 58.100 0.291 0.000 1.437 50 Y CB 0.779 39.400 38.460 0.267 0.000 1.328 50 Y HN 0.024 nan 8.280 nan 0.000 0.588 51 T N 2.641 117.369 114.554 0.290 0.000 2.723 51 T HA 0.248 4.598 4.350 0.000 0.000 0.297 51 T C -0.016 174.837 174.700 0.254 0.000 0.925 51 T CA -0.724 61.501 62.100 0.208 0.000 1.030 51 T CB -0.359 68.603 68.868 0.156 0.000 0.905 51 T HN 0.666 nan 8.240 nan 0.000 0.502 52 T N 0.902 115.572 114.554 0.193 0.000 2.902 52 T HA 0.680 5.030 4.350 0.000 0.000 0.283 52 T C -0.206 174.585 174.700 0.152 0.000 1.009 52 T CA -0.802 61.402 62.100 0.172 0.000 1.051 52 T CB 1.428 70.357 68.868 0.101 0.000 0.999 52 T HN 0.343 nan 8.240 nan 0.000 0.474 53 T N 2.937 117.596 114.554 0.175 0.000 2.881 53 T HA 0.496 4.846 4.350 0.000 0.000 0.290 53 T C -1.059 173.760 174.700 0.197 0.000 1.000 53 T CA -0.678 61.533 62.100 0.185 0.000 0.978 53 T CB 1.407 70.412 68.868 0.228 0.000 0.997 53 T HN 0.640 nan 8.240 nan 0.000 0.443 54 L N 3.682 125.017 121.223 0.187 0.000 2.255 54 L HA 0.446 4.787 4.340 0.000 0.000 0.289 54 L C 0.086 177.130 176.870 0.290 0.000 1.046 54 L CA -0.178 54.800 54.840 0.230 0.000 0.816 54 L CB 1.025 43.185 42.059 0.168 0.000 1.197 54 L HN 0.664 nan 8.230 nan 0.000 0.427 55 Q N 4.524 124.541 119.800 0.361 0.000 2.360 55 Q HA 0.333 4.673 4.340 0.000 0.000 0.254 55 Q C -1.082 175.105 176.000 0.312 0.000 0.975 55 Q CA -0.482 55.554 55.803 0.388 0.000 0.912 55 Q CB 0.782 29.838 28.738 0.530 0.000 1.212 55 Q HN 0.642 nan 8.270 nan 0.000 0.452 56 Q N 3.694 123.583 119.800 0.149 0.000 2.230 56 Q HA 0.490 4.830 4.340 0.000 0.000 0.248 56 Q C -0.753 175.067 176.000 -0.299 0.000 0.915 56 Q CA -0.404 55.307 55.803 -0.153 0.000 0.900 56 Q CB 1.189 29.851 28.738 -0.127 0.000 1.229 56 Q HN 0.579 nan 8.270 nan 0.000 0.439 57 F N -2.390 117.237 119.950 -0.537 0.000 2.715 57 F HA 0.694 5.221 4.527 0.000 0.000 0.318 57 F C -0.901 174.698 175.800 -0.335 0.000 1.141 57 F CA -1.076 56.513 58.000 -0.685 0.000 0.950 57 F CB 1.476 39.721 39.000 -1.258 0.000 1.374 57 F HN 0.177 nan 8.300 nan 0.000 0.477 58 T N 1.072 115.626 114.554 -0.000 0.000 2.812 58 T HA 0.613 4.963 4.350 0.000 0.000 0.282 58 T C -1.254 173.539 174.700 0.154 0.000 0.990 58 T CA -0.660 61.444 62.100 0.008 0.000 0.960 58 T CB 1.351 70.221 68.868 0.003 0.000 0.948 58 T HN 0.795 nan 8.240 nan 0.000 0.438 59 S N 1.401 117.205 115.700 0.174 0.000 2.575 59 S HA 0.585 5.055 4.470 0.000 0.000 0.278 59 S C 0.797 175.492 174.600 0.159 0.000 1.139 59 S CA 0.337 58.620 58.200 0.139 0.000 0.954 59 S CB 0.902 64.134 63.200 0.053 0.000 1.054 59 S HN 1.342 nan 8.310 nan 0.000 0.483 60 G N 2.441 111.291 108.800 0.083 0.000 2.225 60 G HA2 -0.020 3.940 3.960 0.000 0.000 0.267 60 G HA3 -0.020 3.940 3.960 0.000 0.000 0.267 60 G C 1.288 176.234 174.900 0.076 0.000 1.024 60 G CA 0.898 46.045 45.100 0.077 0.000 0.784 60 G HN 2.218 nan 8.290 nan 0.000 0.507 61 G N -2.465 106.371 108.800 0.059 0.000 2.159 61 G HA2 0.243 4.203 3.960 0.000 0.000 0.256 61 G HA3 0.243 4.203 3.960 0.000 0.000 0.256 61 G C 0.540 175.446 174.900 0.010 0.000 0.977 61 G CA 1.228 46.346 45.100 0.029 0.000 0.652 61 G HN 2.401 nan 8.290 nan 0.000 0.531 62 A N -0.421 122.417 122.820 0.029 0.000 2.401 62 A HA 0.839 5.159 4.320 0.000 0.000 0.310 62 A C 0.211 177.715 177.584 -0.133 0.000 1.075 62 A CA 0.384 52.376 52.037 -0.074 0.000 0.746 62 A CB 1.169 20.063 19.000 -0.176 0.000 1.277 62 A HN 0.731 nan 8.150 nan 0.000 0.425 63 T N 1.693 116.107 114.554 -0.235 0.000 2.888 63 T HA 0.473 4.823 4.350 0.000 0.000 0.301 63 T C 0.682 175.007 174.700 -0.624 0.000 1.001 63 T CA 0.857 62.709 62.100 -0.414 0.000 1.147 63 T CB 0.771 69.407 68.868 -0.386 0.000 0.931 63 T HN 0.997 nan 8.240 nan 0.000 0.541 64 G N 1.591 109.803 108.800 -0.979 0.000 2.568 64 G HA2 0.688 4.648 3.960 0.000 0.000 0.313 64 G HA3 0.688 4.648 3.960 0.000 0.000 0.313 64 G C -1.827 172.144 174.900 -1.549 0.000 1.227 64 G CA -0.734 43.646 45.100 -1.200 0.000 0.979 64 G HN 0.624 nan 8.290 nan 0.000 0.486 65 Y N -0.484 119.659 120.300 -0.262 0.000 2.492 65 Y HA 0.426 4.976 4.550 0.000 0.000 0.346 65 Y C -0.074 176.160 175.900 0.558 0.000 0.997 65 Y CA -1.244 56.942 58.100 0.143 0.000 1.025 65 Y CB 2.265 40.850 38.460 0.209 0.000 1.263 65 Y HN 0.317 nan 8.280 nan 0.000 0.454 66 N N 1.985 121.114 118.700 0.716 0.000 2.405 66 N HA 0.447 5.188 4.740 0.000 0.000 0.299 66 N C -1.681 174.099 175.510 0.450 0.000 1.075 66 N CA -0.704 52.732 53.050 0.644 0.000 0.884 66 N CB 2.444 41.358 38.487 0.712 0.000 1.194 66 N HN 0.556 nan 8.380 nan 0.000 0.491 67 L N 3.057 124.489 121.223 0.348 0.000 2.280 67 L HA 0.520 4.860 4.340 0.000 0.000 0.287 67 L C -1.137 175.890 176.870 0.263 0.000 1.023 67 L CA -0.424 54.572 54.840 0.260 0.000 0.819 67 L CB 0.405 42.562 42.059 0.163 0.000 1.212 67 L HN 0.341 nan 8.230 nan 0.000 0.420 68 I N 5.000 125.714 120.570 0.239 0.000 2.404 68 I HA 0.648 4.818 4.170 0.000 0.000 0.293 68 I C 0.052 176.334 176.117 0.274 0.000 0.992 68 I CA -0.733 60.699 61.300 0.218 0.000 1.149 68 I CB 1.245 39.398 38.000 0.255 0.000 1.315 68 I HN 0.751 nan 8.210 nan 0.000 0.446 69 A N 5.726 128.743 122.820 0.328 0.000 2.340 69 A HA 0.668 4.988 4.320 0.000 0.000 0.297 69 A C -0.583 177.309 177.584 0.515 0.000 1.195 69 A CA -0.668 51.605 52.037 0.392 0.000 0.769 69 A CB 0.360 19.529 19.000 0.283 0.000 1.163 69 A HN 0.749 nan 8.150 nan 0.000 0.472 70 N N 1.501 120.512 118.700 0.518 0.000 2.421 70 N HA 0.278 5.019 4.740 0.000 0.000 0.285 70 N C -0.824 175.008 175.510 0.537 0.000 1.027 70 N CA -0.260 53.084 53.050 0.490 0.000 0.918 70 N CB 1.226 39.997 38.487 0.473 0.000 1.152 70 N HN 0.818 nan 8.380 nan 0.000 0.485 71 W N 4.958 126.330 121.300 0.119 0.000 2.387 71 W HA 0.286 4.947 4.660 0.000 0.000 0.310 71 W C -2.512 174.000 176.519 -0.011 0.000 1.181 71 W CA -1.940 55.320 57.345 -0.142 0.000 1.333 71 W CB 0.732 30.084 29.460 -0.180 0.000 1.286 71 W HN 0.395 nan 8.180 nan 0.000 0.455 72 P HA 0.157 nan 4.420 nan 0.000 0.265 72 P C 0.223 177.326 177.300 -0.329 0.000 1.193 72 P CA 1.243 64.185 63.100 -0.263 0.000 0.765 72 P CB 0.741 32.231 31.700 -0.351 0.000 0.823 73 G N 1.140 109.883 108.800 -0.095 0.000 2.422 73 G HA2 0.457 4.417 3.960 0.000 0.000 0.607 73 G HA3 0.457 4.417 3.960 0.000 0.000 0.607 73 G C -0.202 174.738 174.900 0.067 0.000 1.270 73 G CA 0.163 45.215 45.100 -0.080 0.000 0.992 73 G HN 0.989 nan 8.290 nan 0.000 0.499 74 G N -0.950 107.851 108.800 0.001 0.000 2.795 74 G HA2 0.354 4.314 3.960 0.000 0.000 0.664 74 G HA3 0.354 4.314 3.960 0.000 0.000 0.664 74 G C -0.273 174.645 174.900 0.029 0.000 1.381 74 G CA 0.885 46.000 45.100 0.026 0.000 0.853 74 G HN 2.055 nan 8.290 nan 0.000 0.545 75 D N 1.154 121.570 120.400 0.027 0.000 2.382 75 D HA 0.303 4.943 4.640 0.000 0.000 0.259 75 D C -0.030 176.284 176.300 0.022 0.000 1.224 75 D CA -1.418 52.590 54.000 0.014 0.000 0.894 75 D CB 1.125 41.934 40.800 0.014 0.000 1.127 75 D HN 0.110 nan 8.370 nan 0.000 0.487 76 P HA -0.088 nan 4.420 nan 0.000 0.222 76 P C 0.463 177.760 177.300 -0.004 0.000 1.147 76 P CA 0.581 63.649 63.100 -0.053 0.000 0.790 76 P CB 0.410 32.060 31.700 -0.082 0.000 0.780 77 N N 0.025 118.730 118.700 0.009 0.000 2.398 77 N HA 0.019 4.760 4.740 0.000 0.000 0.188 77 N C 0.203 175.735 175.510 0.037 0.000 1.122 77 N CA 0.577 53.639 53.050 0.020 0.000 0.866 77 N CB 0.167 38.661 38.487 0.012 0.000 0.970 77 N HN 0.317 nan 8.380 nan 0.000 0.462 78 K N 0.723 121.152 120.400 0.048 0.000 2.664 78 K HA 0.361 4.681 4.320 0.000 0.000 0.234 78 K C -1.258 175.389 176.600 0.078 0.000 0.980 78 K CA -0.291 56.028 56.287 0.053 0.000 0.996 78 K CB 2.393 34.913 32.500 0.034 0.000 1.190 78 K HN -0.263 nan 8.250 nan 0.000 0.479 79 V N 3.811 123.784 119.914 0.098 0.000 2.398 79 V HA 0.353 4.473 4.120 0.000 0.000 0.286 79 V C -0.591 175.536 176.094 0.055 0.000 1.026 79 V CA -0.950 61.424 62.300 0.124 0.000 0.868 79 V CB 1.470 33.415 31.823 0.203 0.000 0.982 79 V HN 0.520 nan 8.190 nan 0.000 0.443 80 L N 6.467 127.674 121.223 -0.025 0.000 2.282 80 L HA 0.640 4.981 4.340 0.000 0.000 0.288 80 L C -0.275 176.502 176.870 -0.154 0.000 1.033 80 L CA 0.209 55.001 54.840 -0.080 0.000 0.807 80 L CB 1.238 43.225 42.059 -0.120 0.000 1.209 80 L HN 0.620 nan 8.230 nan 0.000 0.423 81 M N 4.336 123.874 119.600 -0.103 0.000 2.508 81 M HA 0.781 5.261 4.480 0.000 0.000 0.327 81 M C -0.616 175.550 176.300 -0.223 0.000 1.160 81 M CA -0.615 54.610 55.300 -0.124 0.000 0.980 81 M CB 2.081 34.742 32.600 0.102 0.000 1.693 81 M HN 0.736 nan 8.290 nan 0.000 0.452 82 A N 1.433 124.083 122.820 -0.285 0.000 2.449 82 A HA 0.986 5.306 4.320 0.000 0.000 0.302 82 A C -0.681 176.824 177.584 -0.132 0.000 1.048 82 A CA -0.485 51.424 52.037 -0.213 0.000 0.708 82 A CB 1.864 20.869 19.000 0.007 0.000 1.274 82 A HN 0.929 nan 8.150 nan 0.000 0.410 83 G N -0.892 107.862 108.800 -0.076 0.000 2.645 83 G HA2 0.913 4.873 3.960 0.000 0.000 0.292 83 G HA3 0.913 4.873 3.960 0.000 0.000 0.292 83 G C -1.073 173.876 174.900 0.083 0.000 1.415 83 G CA 0.143 45.175 45.100 -0.113 0.000 0.785 83 G HN 2.164 nan 8.290 nan 0.000 0.483 84 A N -0.148 122.626 122.820 -0.076 0.000 2.555 84 A HA 0.684 5.004 4.320 0.000 0.000 0.297 84 A C -0.741 177.005 177.584 0.271 0.000 1.060 84 A CA -0.582 51.544 52.037 0.148 0.000 0.710 84 A CB 0.531 19.556 19.000 0.042 0.000 1.282 84 A HN 2.010 nan 8.150 nan 0.000 0.399 85 H N 0.492 119.824 119.070 0.437 0.000 2.652 85 H HA 0.550 5.106 4.556 0.000 0.000 0.349 85 H C 0.244 175.823 175.328 0.418 0.000 1.099 85 H CA -0.408 55.924 56.048 0.473 0.000 1.417 85 H CB 0.830 30.850 29.762 0.429 0.000 1.457 85 H HN 0.531 nan 8.280 nan 0.000 0.568 86 L N 1.755 123.318 121.223 0.567 0.000 2.693 86 L HA 0.159 4.499 4.340 0.000 0.000 0.235 86 L C -0.262 176.978 176.870 0.616 0.000 1.127 86 L CA 0.016 55.172 54.840 0.527 0.000 0.914 86 L CB -0.324 42.075 42.059 0.568 0.000 1.193 86 L HN 0.924 nan 8.230 nan 0.000 0.502 87 D N -0.403 120.366 120.400 0.614 0.000 2.312 87 D HA 0.277 4.918 4.640 0.000 0.000 0.248 87 D C -0.027 176.513 176.300 0.399 0.000 1.086 87 D CA -0.090 54.167 54.000 0.428 0.000 0.948 87 D CB 1.367 42.221 40.800 0.090 0.000 1.162 87 D HN 0.176 nan 8.370 nan 0.000 0.446 88 S N -0.414 115.448 115.700 0.270 0.000 2.704 88 S HA 0.580 5.050 4.470 0.000 0.000 0.305 88 S C 0.500 175.158 174.600 0.098 0.000 1.107 88 S CA -0.715 57.605 58.200 0.199 0.000 0.993 88 S CB 1.094 64.387 63.200 0.155 0.000 1.110 88 S HN 0.641 nan 8.310 nan 0.000 0.534 89 V N 0.106 120.023 119.914 0.004 0.000 3.376 89 V HA 0.385 4.505 4.120 0.000 0.000 0.303 89 V C 1.274 177.353 176.094 -0.025 0.000 1.100 89 V CA 0.189 62.429 62.300 -0.100 0.000 1.126 89 V CB 0.404 32.049 31.823 -0.296 0.000 1.085 89 V HN 1.254 nan 8.190 nan 0.000 0.480 90 S N -0.418 115.264 115.700 -0.031 0.000 2.603 90 S HA -0.061 4.409 4.470 0.000 0.000 0.220 90 S C 1.644 176.245 174.600 0.002 0.000 0.967 90 S CA 0.505 58.706 58.200 0.002 0.000 0.920 90 S CB -0.617 62.586 63.200 0.005 0.000 0.773 90 S HN 1.406 nan 8.310 nan 0.000 0.529 91 S N 0.347 116.041 115.700 -0.011 0.000 2.489 91 S HA 0.466 4.936 4.470 0.000 0.000 0.228 91 S C 0.965 175.577 174.600 0.020 0.000 0.995 91 S CA 0.282 58.484 58.200 0.003 0.000 0.934 91 S CB -0.247 62.953 63.200 -0.000 0.000 0.771 91 S HN 0.873 nan 8.310 nan 0.000 0.522 92 G N -0.647 108.170 108.800 0.030 0.000 2.561 92 G HA2 0.578 4.539 3.960 0.000 0.000 0.310 92 G HA3 0.578 4.539 3.960 0.000 0.000 0.310 92 G C 0.237 175.169 174.900 0.053 0.000 1.292 92 G CA -0.230 44.895 45.100 0.041 0.000 0.811 92 G HN 0.427 nan 8.290 nan 0.000 0.482 93 A N -1.046 121.807 122.820 0.054 0.000 2.167 93 A HA 0.466 4.786 4.320 0.000 0.000 0.214 93 A C 1.955 179.588 177.584 0.081 0.000 1.151 93 A CA 1.605 53.677 52.037 0.058 0.000 0.735 93 A CB -0.833 18.191 19.000 0.039 0.000 0.802 93 A HN 2.721 nan 8.150 nan 0.000 0.467 94 G N 0.030 108.890 108.800 0.100 0.000 2.338 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.296 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.296 94 G C 0.558 175.527 174.900 0.114 0.000 1.040 94 G CA 0.391 45.571 45.100 0.133 0.000 1.004 94 G HN 0.271 nan 8.290 nan 0.000 0.509 95 I N 0.210 120.835 120.570 0.092 0.000 2.233 95 I HA -0.081 4.089 4.170 0.000 0.000 0.243 95 I C 2.427 178.593 176.117 0.082 0.000 1.093 95 I CA 1.902 63.246 61.300 0.073 0.000 1.380 95 I CB -0.963 37.068 38.000 0.052 0.000 1.067 95 I HN 0.414 nan 8.210 nan 0.000 0.413 96 N N 0.675 119.432 118.700 0.095 0.000 2.171 96 N HA -0.151 4.589 4.740 0.000 0.000 0.184 96 N C 0.399 175.990 175.510 0.134 0.000 1.021 96 N CA 0.995 54.104 53.050 0.098 0.000 0.854 96 N CB 0.032 38.574 38.487 0.091 0.000 0.994 96 N HN 0.124 nan 8.380 nan 0.000 0.426 97 D N -0.301 120.209 120.400 0.184 0.000 2.479 97 D HA 0.234 4.874 4.640 0.000 0.000 0.247 97 D C -1.108 175.313 176.300 0.201 0.000 1.119 97 D CA -0.263 53.885 54.000 0.246 0.000 0.922 97 D CB -0.462 40.583 40.800 0.408 0.000 1.014 97 D HN 0.110 nan 8.370 nan 0.000 0.510 98 N N 1.617 120.344 118.700 0.045 0.000 2.598 98 N HA 0.214 4.954 4.740 0.000 0.000 0.295 98 N C 1.340 176.855 175.510 0.010 0.000 1.729 98 N CA -0.101 52.909 53.050 -0.067 0.000 0.877 98 N CB 0.492 38.680 38.487 -0.498 0.000 1.405 98 N HN 0.330 nan 8.380 nan 0.000 0.491 99 G N -0.292 108.550 108.800 0.069 0.000 2.442 99 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 99 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 99 G C 1.558 176.512 174.900 0.089 0.000 1.141 99 G CA 1.415 46.566 45.100 0.085 0.000 0.763 99 G HN 0.490 nan 8.290 nan 0.000 0.554 100 S N 0.749 116.496 115.700 0.079 0.000 2.353 100 S HA -0.024 4.446 4.470 0.000 0.000 0.222 100 S C 2.497 177.147 174.600 0.084 0.000 1.035 100 S CA 1.793 60.038 58.200 0.075 0.000 1.025 100 S CB -1.084 62.155 63.200 0.066 0.000 0.902 100 S HN 0.476 nan 8.310 nan 0.000 0.440 101 G N 0.812 109.674 108.800 0.104 0.000 2.408 101 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 101 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 101 G C 1.610 176.579 174.900 0.116 0.000 1.150 101 G CA 0.845 46.024 45.100 0.133 0.000 0.776 101 G HN 0.570 nan 8.290 nan 0.000 0.542 102 S N 0.975 116.769 115.700 0.157 0.000 2.368 102 S HA -0.041 4.430 4.470 0.000 0.000 0.225 102 S C 2.764 177.541 174.600 0.296 0.000 1.030 102 S CA 1.276 59.663 58.200 0.312 0.000 0.999 102 S CB -0.320 63.083 63.200 0.338 0.000 0.844 102 S HN 0.565 nan 8.310 nan 0.000 0.459 103 A N 1.282 124.200 122.820 0.163 0.000 1.929 103 A HA 0.244 4.564 4.320 0.000 0.000 0.216 103 A C 2.323 179.968 177.584 0.102 0.000 1.176 103 A CA 1.500 53.620 52.037 0.137 0.000 0.628 103 A CB -0.964 18.146 19.000 0.183 0.000 0.816 103 A HN 0.496 nan 8.150 nan 0.000 0.444 104 A N -0.438 122.404 122.820 0.037 0.000 1.902 104 A HA 0.005 4.325 4.320 0.000 0.000 0.217 104 A C 2.207 179.707 177.584 -0.138 0.000 1.181 104 A CA 1.785 53.781 52.037 -0.069 0.000 0.623 104 A CB -0.903 18.009 19.000 -0.147 0.000 0.818 104 A HN 0.373 nan 8.150 nan 0.000 0.443 105 V N -0.198 119.639 119.914 -0.127 0.000 2.358 105 V HA -0.212 3.908 4.120 0.000 0.000 0.246 105 V C 2.485 178.537 176.094 -0.070 0.000 1.047 105 V CA 1.862 64.066 62.300 -0.159 0.000 1.035 105 V CB -0.809 30.877 31.823 -0.229 0.000 0.658 105 V HN 0.591 nan 8.190 nan 0.000 0.452 106 L N 0.581 121.893 121.223 0.149 0.000 2.017 106 L HA -0.152 4.188 4.340 0.000 0.000 0.208 106 L C 2.382 179.135 176.870 -0.194 0.000 1.073 106 L CA 2.292 57.108 54.840 -0.040 0.000 0.745 106 L CB -0.801 41.058 42.059 -0.333 0.000 0.894 106 L HN 0.347 nan 8.230 nan 0.000 0.432 107 E N -0.982 119.175 120.200 -0.072 0.000 2.150 107 E HA -0.157 4.193 4.350 0.000 0.000 0.193 107 E C 2.004 178.565 176.600 -0.065 0.000 0.985 107 E CA 1.655 58.062 56.400 0.013 0.000 0.814 107 E CB -0.323 29.442 29.700 0.109 0.000 0.752 107 E HN 0.551 nan 8.360 nan 0.000 0.466 108 T N -0.022 114.465 114.554 -0.111 0.000 2.746 108 T HA -0.120 4.230 4.350 0.000 0.000 0.267 108 T C 1.796 176.399 174.700 -0.162 0.000 1.039 108 T CA 1.397 63.460 62.100 -0.061 0.000 1.142 108 T CB -0.448 68.401 68.868 -0.031 0.000 0.866 108 T HN 0.338 nan 8.240 nan 0.000 0.444 109 A N 1.339 123.825 122.820 -0.556 0.000 1.902 109 A HA -0.007 4.313 4.320 0.000 0.000 0.217 109 A C 2.284 179.692 177.584 -0.294 0.000 1.181 109 A CA 1.235 52.781 52.037 -0.819 0.000 0.623 109 A CB -0.842 17.319 19.000 -1.399 0.000 0.818 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 L N -0.914 120.182 121.223 -0.211 0.000 2.093 110 L HA -0.163 4.177 4.340 0.000 0.000 0.208 110 L C 3.041 179.902 176.870 -0.015 0.000 1.085 110 L CA 0.932 55.731 54.840 -0.068 0.000 0.755 110 L CB -0.584 41.448 42.059 -0.046 0.000 0.904 110 L HN 0.434 nan 8.230 nan 0.000 0.435 111 A N -0.210 122.618 122.820 0.014 0.000 1.972 111 A HA -0.126 4.194 4.320 0.000 0.000 0.219 111 A C 2.367 180.083 177.584 0.220 0.000 1.169 111 A CA 1.466 53.564 52.037 0.102 0.000 0.635 111 A CB -0.713 18.346 19.000 0.099 0.000 0.810 111 A HN 0.184 nan 8.150 nan 0.000 0.446 112 V N -0.403 119.597 119.914 0.143 0.000 2.287 112 V HA -0.243 3.877 4.120 0.000 0.000 0.248 112 V C 2.851 178.842 176.094 -0.172 0.000 1.053 112 V CA 2.428 64.693 62.300 -0.058 0.000 1.027 112 V CB -0.746 30.800 31.823 -0.462 0.000 0.646 112 V HN 0.682 nan 8.190 nan 0.000 0.447 113 S N -0.579 114.932 115.700 -0.315 0.000 2.368 113 S HA -0.227 4.243 4.470 0.000 0.000 0.224 113 S C 2.237 176.900 174.600 0.104 0.000 1.029 113 S CA 1.702 59.842 58.200 -0.101 0.000 0.988 113 S CB -0.351 62.833 63.200 -0.027 0.000 0.838 113 S HN 0.542 nan 8.310 nan 0.000 0.462 114 R N 0.385 120.933 120.500 0.081 0.000 2.120 114 R HA 0.004 4.344 4.340 0.000 0.000 0.234 114 R C 2.046 178.417 176.300 0.119 0.000 1.123 114 R CA 1.329 57.484 56.100 0.091 0.000 0.975 114 R CB -0.504 29.833 30.300 0.061 0.000 0.866 114 R HN 0.463 nan 8.270 nan 0.000 0.446 115 A N -0.153 122.769 122.820 0.170 0.000 2.169 115 A HA 0.174 4.494 4.320 0.000 0.000 0.212 115 A C 1.292 179.021 177.584 0.242 0.000 1.153 115 A CA 0.716 52.880 52.037 0.211 0.000 0.756 115 A CB -0.202 18.997 19.000 0.332 0.000 0.813 115 A HN 0.537 nan 8.150 nan 0.000 0.471 116 G N -1.494 107.456 108.800 0.248 0.000 2.273 116 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 116 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 116 G C -0.050 175.050 174.900 0.334 0.000 1.047 116 G CA 0.412 45.674 45.100 0.270 0.000 0.869 116 G HN 0.839 nan 8.290 nan 0.000 0.502 117 Y N 0.368 120.788 120.300 0.200 0.000 2.377 117 Y HA 0.487 5.038 4.550 0.000 0.000 0.330 117 Y C 0.501 176.519 175.900 0.196 0.000 1.108 117 Y CA -0.811 57.367 58.100 0.129 0.000 1.308 117 Y CB 1.005 39.430 38.460 -0.059 0.000 1.216 117 Y HN 0.350 nan 8.280 nan 0.000 0.518 118 Q N 9.357 129.046 119.800 -0.185 0.000 2.571 118 Q HA 0.396 4.736 4.340 0.000 0.000 0.243 118 Q C -2.704 172.944 176.000 -0.586 0.000 1.055 118 Q CA -2.314 53.335 55.803 -0.257 0.000 0.815 118 Q CB 0.756 29.449 28.738 -0.076 0.000 1.151 118 Q HN 0.450 nan 8.270 nan 0.000 0.519 119 P HA 0.038 nan 4.420 nan 0.000 0.271 119 P C -0.274 176.863 177.300 -0.270 0.000 1.218 119 P CA -0.079 62.581 63.100 -0.734 0.000 0.780 119 P CB 1.059 32.375 31.700 -0.640 0.000 0.901 120 D N 0.934 121.250 120.400 -0.139 0.000 2.117 120 D HA -0.098 4.542 4.640 0.000 0.000 0.197 120 D C 0.501 176.775 176.300 -0.044 0.000 0.987 120 D CA 1.562 55.526 54.000 -0.061 0.000 0.829 120 D CB 0.026 40.815 40.800 -0.019 0.000 0.961 120 D HN 0.446 nan 8.370 nan 0.000 0.460 121 K N 0.465 120.836 120.400 -0.048 0.000 2.144 121 K HA 0.147 4.467 4.320 0.000 0.000 0.270 121 K C -0.037 176.561 176.600 -0.003 0.000 1.005 121 K CA -0.552 55.728 56.287 -0.013 0.000 0.932 121 K CB 1.028 33.516 32.500 -0.021 0.000 1.021 121 K HN 0.066 nan 8.250 nan 0.000 0.462 122 H N 1.868 120.916 119.070 -0.037 0.000 2.886 122 H HA 0.077 4.633 4.556 0.000 0.000 0.329 122 H C -0.989 174.328 175.328 -0.019 0.000 1.044 122 H CA -0.166 55.872 56.048 -0.017 0.000 1.456 122 H CB 0.382 30.148 29.762 0.006 0.000 1.464 122 H HN 0.200 nan 8.280 nan 0.000 0.573 123 L N 5.667 126.541 121.223 -0.581 0.000 2.295 123 L HA 0.459 4.799 4.340 0.000 0.000 0.285 123 L C -0.566 175.965 176.870 -0.565 0.000 1.035 123 L CA -0.288 54.256 54.840 -0.493 0.000 0.806 123 L CB 0.860 42.742 42.059 -0.295 0.000 1.214 123 L HN 0.805 nan 8.230 nan 0.000 0.426 124 R N 4.087 124.314 120.500 -0.456 0.000 2.538 124 R HA 0.529 4.869 4.340 0.000 0.000 0.292 124 R C -1.787 174.295 176.300 -0.365 0.000 1.008 124 R CA -0.480 55.503 56.100 -0.195 0.000 0.896 124 R CB 1.029 31.353 30.300 0.039 0.000 1.187 124 R HN 0.490 nan 8.270 nan 0.000 0.440 125 F N 1.914 121.834 119.950 -0.049 0.000 2.507 125 F HA 0.777 5.304 4.527 0.000 0.000 0.327 125 F C 0.264 175.817 175.800 -0.411 0.000 1.068 125 F CA -0.558 57.267 58.000 -0.291 0.000 0.965 125 F CB 2.371 41.170 39.000 -0.335 0.000 1.192 125 F HN 0.595 nan 8.300 nan 0.000 0.476 126 A N 1.951 124.381 122.820 -0.650 0.000 2.486 126 A HA 0.666 4.986 4.320 0.000 0.000 0.300 126 A C -2.048 174.796 177.584 -1.233 0.000 1.048 126 A CA -0.613 50.911 52.037 -0.856 0.000 0.696 126 A CB 1.304 19.486 19.000 -1.364 0.000 1.278 126 A HN 0.768 nan 8.150 nan 0.000 0.405 127 W N 2.085 123.047 121.300 -0.563 0.000 2.424 127 W HA 0.399 5.059 4.660 0.000 0.000 0.318 127 W C -1.416 175.032 176.519 -0.118 0.000 1.016 127 W CA -0.655 56.515 57.345 -0.291 0.000 1.268 127 W CB 1.413 30.827 29.460 -0.077 0.000 1.297 127 W HN 0.751 nan 8.180 nan 0.000 0.428 128 W N 1.986 123.547 121.300 0.435 0.000 2.376 128 W HA 0.525 5.185 4.660 0.000 0.000 0.322 128 W C 0.828 177.627 176.519 0.466 0.000 1.160 128 W CA -0.491 57.093 57.345 0.398 0.000 1.218 128 W CB 0.993 30.627 29.460 0.290 0.000 1.205 128 W HN 0.336 nan 8.180 nan 0.000 0.559 129 G N 0.718 109.952 108.800 0.723 0.000 2.477 129 G HA2 0.472 4.432 3.960 0.000 0.000 0.304 129 G HA3 0.472 4.432 3.960 0.000 0.000 0.304 129 G C 0.419 175.484 174.900 0.275 0.000 1.175 129 G CA -0.260 45.072 45.100 0.387 0.000 0.907 129 G HN 1.346 nan 8.290 nan 0.000 0.509 130 A N -0.460 122.381 122.820 0.036 0.000 2.832 130 A HA -0.178 4.142 4.320 0.000 0.000 0.280 130 A C 1.642 179.176 177.584 -0.084 0.000 1.464 130 A CA 1.474 53.473 52.037 -0.063 0.000 0.804 130 A CB -1.606 17.298 19.000 -0.160 0.000 1.020 130 A HN 0.809 nan 8.150 nan 0.000 0.563 131 E N 0.231 120.396 120.200 -0.059 0.000 2.110 131 E HA -0.197 4.153 4.350 0.000 0.000 0.193 131 E C 1.441 177.909 176.600 -0.220 0.000 0.988 131 E CA 1.539 57.821 56.400 -0.197 0.000 0.804 131 E CB -0.083 29.353 29.700 -0.439 0.000 0.745 131 E HN 0.774 nan 8.360 nan 0.000 0.458 132 E N 0.179 120.268 120.200 -0.184 0.000 2.478 132 E HA -0.096 4.254 4.350 0.000 0.000 0.198 132 E C 1.673 178.201 176.600 -0.120 0.000 1.046 132 E CA 0.221 56.533 56.400 -0.146 0.000 0.870 132 E CB 0.057 29.682 29.700 -0.126 0.000 0.818 132 E HN 0.227 nan 8.360 nan 0.000 0.527 133 L N -0.628 120.520 121.223 -0.125 0.000 2.558 133 L HA 0.188 4.528 4.340 0.000 0.000 0.225 133 L C 1.192 177.995 176.870 -0.112 0.000 1.128 133 L CA 0.704 55.473 54.840 -0.118 0.000 0.868 133 L CB 0.346 42.309 42.059 -0.161 0.000 1.006 133 L HN 0.151 nan 8.230 nan 0.000 0.454 134 G N -0.639 108.088 108.800 -0.122 0.000 2.330 134 G HA2 -0.121 3.839 3.960 0.000 0.000 0.125 134 G HA3 -0.121 3.839 3.960 0.000 0.000 0.125 134 G C 0.371 175.182 174.900 -0.150 0.000 1.060 134 G CA -0.328 44.701 45.100 -0.118 0.000 0.743 134 G HN 0.103 nan 8.290 nan 0.000 0.480 135 L N -1.400 119.722 121.223 -0.168 0.000 3.865 135 L HA -0.242 4.098 4.340 0.000 0.000 0.408 135 L C 1.903 178.627 176.870 -0.243 0.000 1.209 135 L CA 0.467 55.185 54.840 -0.203 0.000 0.940 135 L CB -1.871 40.062 42.059 -0.211 0.000 1.971 135 L HN 0.396 nan 8.230 nan 0.000 0.899 136 I N 0.308 120.735 120.570 -0.239 0.000 2.315 136 I HA -0.107 4.063 4.170 0.000 0.000 0.248 136 I C 2.571 178.385 176.117 -0.505 0.000 1.117 136 I CA 2.157 63.267 61.300 -0.316 0.000 1.404 136 I CB -1.143 36.686 38.000 -0.284 0.000 1.071 136 I HN 0.492 nan 8.210 nan 0.000 0.419 137 G N 0.981 109.500 108.800 -0.468 0.000 2.404 137 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 137 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 137 G C 1.799 176.559 174.900 -0.233 0.000 1.174 137 G CA 1.148 45.967 45.100 -0.468 0.000 0.780 137 G HN 0.516 nan 8.290 nan 0.000 0.537 138 S N 0.681 116.107 115.700 -0.457 0.000 2.383 138 S HA -0.018 4.452 4.470 0.000 0.000 0.227 138 S C 2.080 176.335 174.600 -0.574 0.000 1.026 138 S CA 1.401 59.042 58.200 -0.932 0.000 0.981 138 S CB -0.221 62.221 63.200 -1.264 0.000 0.818 138 S HN 0.410 nan 8.310 nan 0.000 0.472 139 K N 0.399 120.550 120.400 -0.415 0.000 2.057 139 K HA -0.013 4.307 4.320 0.000 0.000 0.207 139 K C 1.837 178.276 176.600 -0.268 0.000 1.049 139 K CA 1.534 57.620 56.287 -0.336 0.000 0.931 139 K CB -0.410 31.932 32.500 -0.264 0.000 0.714 139 K HN 0.424 nan 8.250 nan 0.000 0.440 140 F N 0.590 120.322 119.950 -0.363 0.000 2.134 140 F HA -0.280 4.247 4.527 0.000 0.000 0.299 140 F C 2.246 177.956 175.800 -0.151 0.000 1.097 140 F CA 1.385 59.222 58.000 -0.271 0.000 1.264 140 F CB -0.376 38.381 39.000 -0.405 0.000 1.001 140 F HN 0.042 nan 8.300 nan 0.000 0.479 141 Y N 0.268 120.539 120.300 -0.049 0.000 2.128 141 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 141 Y C 2.257 178.011 175.900 -0.243 0.000 1.154 141 Y CA 2.210 60.300 58.100 -0.017 0.000 1.149 141 Y CB -0.785 37.786 38.460 0.184 0.000 0.976 141 Y HN -0.073 nan 8.280 nan 0.000 0.505 142 V N 0.889 120.570 119.914 -0.388 0.000 2.358 142 V HA -0.327 3.793 4.120 0.000 0.000 0.246 142 V C 1.786 177.618 176.094 -0.437 0.000 1.047 142 V CA 2.313 64.300 62.300 -0.522 0.000 1.035 142 V CB -0.802 30.623 31.823 -0.663 0.000 0.658 142 V HN 0.488 nan 8.190 nan 0.000 0.452 143 N N 0.470 118.922 118.700 -0.414 0.000 2.364 143 N HA -0.114 4.626 4.740 0.000 0.000 0.183 143 N C 1.237 176.502 175.510 -0.409 0.000 1.022 143 N CA 0.938 53.763 53.050 -0.375 0.000 0.883 143 N CB -0.074 38.193 38.487 -0.367 0.000 0.965 143 N HN 0.501 nan 8.380 nan 0.000 0.438 144 N N 0.476 118.869 118.700 -0.512 0.000 2.203 144 N HA 0.046 4.786 4.740 0.000 0.000 0.207 144 N C -0.691 174.595 175.510 -0.372 0.000 1.130 144 N CA -0.079 52.693 53.050 -0.463 0.000 0.861 144 N CB 0.690 38.805 38.487 -0.620 0.000 1.005 144 N HN 0.105 nan 8.380 nan 0.000 0.507 145 L N 2.930 123.901 121.223 -0.420 0.000 2.261 145 L HA 0.413 4.753 4.340 0.000 0.000 0.289 145 L C -2.389 174.354 176.870 -0.212 0.000 1.059 145 L CA -1.676 52.948 54.840 -0.359 0.000 0.816 145 L CB 0.703 42.485 42.059 -0.461 0.000 1.191 145 L HN -0.165 nan 8.230 nan 0.000 0.431 146 P HA 0.028 nan 4.420 nan 0.000 0.268 146 P C 0.564 177.817 177.300 -0.078 0.000 1.208 146 P CA 0.046 63.087 63.100 -0.100 0.000 0.777 146 P CB 0.722 32.382 31.700 -0.067 0.000 0.875 147 S N 1.941 117.600 115.700 -0.067 0.000 2.400 147 S HA -0.215 4.255 4.470 0.000 0.000 0.232 147 S C 1.848 176.432 174.600 -0.026 0.000 1.025 147 S CA 1.579 59.750 58.200 -0.048 0.000 0.993 147 S CB -0.972 62.202 63.200 -0.045 0.000 0.808 147 S HN 0.470 nan 8.310 nan 0.000 0.478 148 A N 1.187 123.993 122.820 -0.023 0.000 1.972 148 A HA -0.076 4.245 4.320 0.000 0.000 0.219 148 A C 1.939 179.525 177.584 0.003 0.000 1.169 148 A CA 1.686 53.717 52.037 -0.009 0.000 0.635 148 A CB -0.604 18.389 19.000 -0.011 0.000 0.810 148 A HN 0.621 nan 8.150 nan 0.000 0.446 149 D N -0.656 119.744 120.400 -0.001 0.000 2.183 149 D HA -0.048 4.592 4.640 0.000 0.000 0.205 149 D C 2.152 178.481 176.300 0.049 0.000 0.962 149 D CA 0.690 54.705 54.000 0.025 0.000 0.849 149 D CB -0.276 40.535 40.800 0.019 0.000 0.978 149 D HN 0.422 nan 8.370 nan 0.000 0.488 150 R N 0.968 121.481 120.500 0.022 0.000 2.105 150 R HA -0.098 4.242 4.340 0.000 0.000 0.239 150 R C 2.431 178.772 176.300 0.068 0.000 1.135 150 R CA 1.520 57.650 56.100 0.049 0.000 0.967 150 R CB -0.284 30.017 30.300 0.001 0.000 0.861 150 R HN 0.155 nan 8.270 nan 0.000 0.442 151 S N 0.790 116.515 115.700 0.042 0.000 2.481 151 S HA -0.069 4.401 4.470 0.000 0.000 0.231 151 S C 1.516 176.148 174.600 0.054 0.000 0.996 151 S CA 0.789 59.014 58.200 0.042 0.000 0.942 151 S CB 0.025 63.239 63.200 0.024 0.000 0.768 151 S HN 0.266 nan 8.310 nan 0.000 0.520 152 K N 0.613 121.051 120.400 0.062 0.000 2.418 152 K HA 0.258 4.578 4.320 0.000 0.000 0.195 152 K C -0.056 176.600 176.600 0.094 0.000 1.035 152 K CA 0.063 56.391 56.287 0.069 0.000 1.003 152 K CB -0.202 32.337 32.500 0.065 0.000 0.793 152 K HN 0.406 nan 8.250 nan 0.000 0.494 153 L N 1.203 122.498 121.223 0.120 0.000 2.369 153 L HA 0.065 4.405 4.340 0.000 0.000 0.279 153 L C 1.257 178.193 176.870 0.109 0.000 1.108 153 L CA -0.463 54.464 54.840 0.144 0.000 0.852 153 L CB 1.046 43.235 42.059 0.216 0.000 1.169 153 L HN 0.129 nan 8.230 nan 0.000 0.452 154 A N 3.328 126.198 122.820 0.082 0.000 2.067 154 A HA 0.404 4.724 4.320 0.000 0.000 0.217 154 A C 0.969 178.585 177.584 0.053 0.000 1.156 154 A CA 0.971 53.042 52.037 0.056 0.000 0.683 154 A CB -0.008 19.011 19.000 0.032 0.000 0.808 154 A HN 0.808 nan 8.150 nan 0.000 0.455 155 G N -2.730 106.107 108.800 0.060 0.000 2.519 155 G HA2 0.418 4.378 3.960 0.000 0.000 0.292 155 G HA3 0.418 4.378 3.960 0.000 0.000 0.292 155 G C -1.868 173.058 174.900 0.043 0.000 1.507 155 G CA -0.406 44.722 45.100 0.048 0.000 0.806 155 G HN 0.501 nan 8.290 nan 0.000 0.523 156 Y N 1.185 121.416 120.300 -0.114 0.000 2.338 156 Y HA 0.732 5.282 4.550 0.000 0.000 0.333 156 Y C -0.943 174.849 175.900 -0.179 0.000 0.968 156 Y CA -1.212 56.724 58.100 -0.274 0.000 1.123 156 Y CB 1.444 39.466 38.460 -0.730 0.000 1.165 156 Y HN 0.498 nan 8.280 nan 0.000 0.452 157 L N 6.125 126.770 121.223 -0.963 0.000 2.282 157 L HA 0.460 4.800 4.340 0.000 0.000 0.288 157 L C -0.662 175.484 176.870 -1.207 0.000 1.033 157 L CA -0.733 53.644 54.840 -0.773 0.000 0.807 157 L CB 1.464 43.374 42.059 -0.249 0.000 1.209 157 L HN 0.649 nan 8.230 nan 0.000 0.423 158 N N 2.302 120.321 118.700 -1.136 0.000 2.321 158 N HA 0.607 5.347 4.740 0.000 0.000 0.299 158 N C -1.589 173.292 175.510 -1.047 0.000 1.048 158 N CA -0.320 52.291 53.050 -0.731 0.000 0.836 158 N CB 1.228 39.656 38.487 -0.098 0.000 1.269 158 N HN 0.246 nan 8.380 nan 0.000 0.486 159 F N 1.284 121.202 119.950 -0.054 0.000 2.610 159 F HA 0.304 4.832 4.527 0.000 0.000 0.355 159 F C -0.474 175.372 175.800 0.078 0.000 1.140 159 F CA -0.859 57.117 58.000 -0.039 0.000 1.037 159 F CB 1.480 40.448 39.000 -0.054 0.000 1.287 159 F HN 0.271 nan 8.300 nan 0.000 0.457 160 D N 5.467 126.011 120.400 0.240 0.000 2.476 160 D HA 0.499 5.140 4.640 0.000 0.000 0.251 160 D C -0.448 176.049 176.300 0.328 0.000 1.291 160 D CA -0.225 53.942 54.000 0.279 0.000 0.939 160 D CB 0.929 41.936 40.800 0.344 0.000 1.221 160 D HN 0.581 nan 8.370 nan 0.000 0.567 161 M N 3.855 123.609 119.600 0.258 0.000 3.976 161 M HA -0.194 4.286 4.480 0.000 0.000 0.158 161 M C 0.085 176.461 176.300 0.128 0.000 1.519 161 M CA 0.411 55.842 55.300 0.219 0.000 1.075 161 M CB -1.059 31.720 32.600 0.299 0.000 1.340 161 M HN 0.590 nan 8.290 nan 0.000 0.271 162 I N -2.331 118.281 120.570 0.069 0.000 4.102 162 I HA 0.535 4.705 4.170 0.000 0.000 0.325 162 I C 0.967 177.058 176.117 -0.044 0.000 1.471 162 I CA 0.311 61.617 61.300 0.010 0.000 1.133 162 I CB 1.115 39.170 38.000 0.092 0.000 1.184 162 I HN 0.564 nan 8.210 nan 0.000 0.451 163 G N 0.735 109.511 108.800 -0.040 0.000 4.100 163 G HA2 0.271 4.231 3.960 0.000 0.000 0.294 163 G HA3 0.271 4.231 3.960 0.000 0.000 0.294 163 G C -0.009 174.852 174.900 -0.065 0.000 1.040 163 G CA -0.118 44.956 45.100 -0.044 0.000 0.829 163 G HN 0.225 nan 8.290 nan 0.000 0.505 164 S N 1.562 117.190 115.700 -0.120 0.000 2.552 164 S HA 0.103 4.574 4.470 0.000 0.000 0.289 164 S C -1.328 173.235 174.600 -0.063 0.000 1.304 164 S CA -0.349 57.798 58.200 -0.089 0.000 1.063 164 S CB 1.749 64.859 63.200 -0.150 0.000 0.848 164 S HN 0.069 nan 8.310 nan 0.000 0.499 165 P HA -0.029 nan 4.420 nan 0.000 0.222 165 P C 0.374 177.675 177.300 0.002 0.000 1.147 165 P CA 0.883 63.981 63.100 -0.003 0.000 0.790 165 P CB 0.127 31.835 31.700 0.014 0.000 0.780 166 N N -0.950 117.758 118.700 0.014 0.000 2.818 166 N HA 0.163 4.903 4.740 0.000 0.000 0.301 166 N C -2.703 172.862 175.510 0.092 0.000 1.821 166 N CA -2.642 50.428 53.050 0.034 0.000 0.930 166 N CB 0.166 38.656 38.487 0.004 0.000 1.263 166 N HN 0.001 nan 8.380 nan 0.000 0.487 167 P HA 0.274 nan 4.420 nan 0.000 0.274 167 P C 0.237 177.338 177.300 -0.333 0.000 1.231 167 P CA -0.108 62.844 63.100 -0.247 0.000 0.790 167 P CB 1.387 32.760 31.700 -0.545 0.000 0.951 168 G N 0.522 108.884 108.800 -0.731 0.000 2.552 168 G HA2 0.530 4.490 3.960 0.000 0.000 0.324 168 G HA3 0.530 4.490 3.960 0.000 0.000 0.324 168 G C -1.687 171.875 174.900 -2.229 0.000 1.217 168 G CA -0.564 43.441 45.100 -1.826 0.000 0.989 168 G HN 0.375 nan 8.290 nan 0.000 0.490 169 Y N 0.146 118.942 120.300 -2.507 0.000 2.712 169 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 169 Y C -0.727 174.499 175.900 -1.124 0.000 0.995 169 Y CA -0.523 56.724 58.100 -1.422 0.000 1.283 169 Y CB 0.953 38.719 38.460 -1.157 0.000 1.092 169 Y HN 0.249 nan 8.280 nan 0.000 0.519 170 F N 1.638 121.358 119.950 -0.383 0.000 2.443 170 F HA 0.673 5.200 4.527 0.000 0.000 0.335 170 F C -0.207 175.544 175.800 -0.082 0.000 1.104 170 F CA -1.368 56.552 58.000 -0.133 0.000 1.013 170 F CB 1.332 40.309 39.000 -0.037 0.000 1.136 170 F HN -0.046 nan 8.300 nan 0.000 0.470 171 V N 3.295 123.308 119.914 0.166 0.000 2.540 171 V HA 0.302 4.422 4.120 0.000 0.000 0.302 171 V C -0.635 175.610 176.094 0.251 0.000 1.035 171 V CA -1.138 61.220 62.300 0.097 0.000 0.873 171 V CB 1.169 33.048 31.823 0.094 0.000 0.992 171 V HN 0.403 nan 8.190 nan 0.000 0.428 172 Y N 1.946 122.224 120.300 -0.036 0.000 2.597 172 Y HA 0.116 4.666 4.550 0.000 0.000 0.336 172 Y C 0.871 176.799 175.900 0.047 0.000 1.216 172 Y CA -0.624 57.457 58.100 -0.032 0.000 1.463 172 Y CB 0.050 38.437 38.460 -0.122 0.000 1.303 172 Y HN 0.714 nan 8.280 nan 0.000 0.576 173 D N 2.185 122.700 120.400 0.192 0.000 2.973 173 D HA 0.144 4.784 4.640 0.000 0.000 0.263 173 D C -0.335 176.044 176.300 0.132 0.000 1.266 173 D CA 0.014 54.103 54.000 0.148 0.000 0.975 173 D CB -0.093 40.773 40.800 0.110 0.000 1.032 173 D HN 0.438 nan 8.370 nan 0.000 0.510 174 D N -0.350 120.148 120.400 0.164 0.000 3.387 174 D HA 0.056 4.696 4.640 0.000 0.000 0.216 174 D C -0.260 176.117 176.300 0.128 0.000 1.147 174 D CA -0.327 53.763 54.000 0.150 0.000 1.258 174 D CB -0.401 40.521 40.800 0.203 0.000 0.945 174 D HN 0.278 nan 8.370 nan 0.000 0.225 175 D N 1.460 121.936 120.400 0.127 0.000 2.493 175 D HA -0.011 4.629 4.640 0.000 0.000 0.240 175 D C -1.488 174.867 176.300 0.092 0.000 1.142 175 D CA -0.890 53.168 54.000 0.097 0.000 0.872 175 D CB 1.425 42.278 40.800 0.088 0.000 1.173 175 D HN -0.098 nan 8.370 nan 0.000 0.467 176 P HA -0.133 nan 4.420 nan 0.000 0.219 176 P C 1.369 178.710 177.300 0.067 0.000 1.150 176 P CA 0.485 63.631 63.100 0.076 0.000 0.814 176 P CB 0.207 31.945 31.700 0.063 0.000 0.787 177 V N 0.343 120.286 119.914 0.049 0.000 2.358 177 V HA -0.188 3.932 4.120 0.000 0.000 0.246 177 V C 2.687 178.787 176.094 0.010 0.000 1.047 177 V CA 1.432 63.750 62.300 0.031 0.000 1.035 177 V CB -0.997 30.837 31.823 0.019 0.000 0.658 177 V HN -0.019 nan 8.190 nan 0.000 0.452 178 I N 0.114 120.687 120.570 0.005 0.000 2.252 178 I HA -0.244 3.926 4.170 0.000 0.000 0.245 178 I C 2.602 178.733 176.117 0.023 0.000 1.102 178 I CA 1.891 63.157 61.300 -0.057 0.000 1.385 178 I CB -0.351 37.635 38.000 -0.024 0.000 1.064 178 I HN 0.408 nan 8.210 nan 0.000 0.414 179 E N 1.682 121.965 120.200 0.139 0.000 2.058 179 E HA -0.316 4.034 4.350 0.000 0.000 0.194 179 E C 2.230 178.956 176.600 0.210 0.000 0.997 179 E CA 1.592 58.132 56.400 0.234 0.000 0.801 179 E CB -0.017 29.796 29.700 0.188 0.000 0.746 179 E HN 0.324 nan 8.360 nan 0.000 0.450 180 K N -0.284 120.196 120.400 0.134 0.000 2.097 180 K HA -0.130 4.190 4.320 0.000 0.000 0.206 180 K C 2.020 178.700 176.600 0.134 0.000 1.049 180 K CA 1.883 58.245 56.287 0.126 0.000 0.933 180 K CB -0.107 32.445 32.500 0.087 0.000 0.717 180 K HN 0.086 nan 8.250 nan 0.000 0.442 181 T N 0.653 115.250 114.554 0.070 0.000 2.708 181 T HA -0.117 4.233 4.350 0.000 0.000 0.266 181 T C 1.453 176.252 174.700 0.165 0.000 1.037 181 T CA 1.496 63.630 62.100 0.058 0.000 1.146 181 T CB -0.320 68.467 68.868 -0.135 0.000 0.865 181 T HN 0.131 nan 8.240 nan 0.000 0.435 182 F N 1.539 121.624 119.950 0.224 0.000 2.102 182 F HA 0.055 4.582 4.527 0.000 0.000 0.298 182 F C 2.356 178.386 175.800 0.384 0.000 1.105 182 F CA 0.780 58.962 58.000 0.303 0.000 1.239 182 F CB -0.465 38.693 39.000 0.264 0.000 0.991 182 F HN 0.064 nan 8.300 nan 0.000 0.474 183 K N 0.119 120.800 120.400 0.469 0.000 2.097 183 K HA -0.159 4.161 4.320 0.000 0.000 0.206 183 K C 1.755 178.523 176.600 0.281 0.000 1.049 183 K CA 1.541 58.045 56.287 0.362 0.000 0.933 183 K CB -0.428 32.214 32.500 0.236 0.000 0.717 183 K HN 0.375 nan 8.250 nan 0.000 0.442 184 N N -0.139 118.689 118.700 0.214 0.000 2.120 184 N HA -0.218 4.522 4.740 0.000 0.000 0.188 184 N C 1.759 177.288 175.510 0.031 0.000 1.024 184 N CA 1.006 54.127 53.050 0.119 0.000 0.852 184 N CB -0.168 38.393 38.487 0.125 0.000 1.003 184 N HN 0.174 nan 8.380 nan 0.000 0.424 185 Y N 0.985 121.225 120.300 -0.099 0.000 2.097 185 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 185 Y C 1.758 177.476 175.900 -0.302 0.000 1.152 185 Y CA 1.618 59.490 58.100 -0.381 0.000 1.136 185 Y CB -0.486 37.678 38.460 -0.493 0.000 0.975 185 Y HN -0.024 nan 8.280 nan 0.000 0.498 186 F N -0.278 119.656 119.950 -0.027 0.000 2.234 186 F HA -0.113 4.414 4.527 0.000 0.000 0.299 186 F C 2.550 178.249 175.800 -0.169 0.000 1.087 186 F CA 1.089 59.016 58.000 -0.122 0.000 1.340 186 F CB -0.989 38.010 39.000 -0.003 0.000 1.031 186 F HN 0.152 nan 8.300 nan 0.000 0.500 187 A N 0.231 123.079 122.820 0.047 0.000 1.940 187 A HA -0.112 4.208 4.320 0.000 0.000 0.219 187 A C 2.541 180.062 177.584 -0.105 0.000 1.176 187 A CA 1.796 53.829 52.037 -0.007 0.000 0.631 187 A CB -1.571 17.439 19.000 0.017 0.000 0.814 187 A HN 0.394 nan 8.150 nan 0.000 0.446 188 G N -0.727 107.944 108.800 -0.215 0.000 2.509 188 G HA2 0.013 3.973 3.960 0.000 0.000 0.218 188 G HA3 0.013 3.973 3.960 0.000 0.000 0.218 188 G C 1.314 176.040 174.900 -0.290 0.000 1.124 188 G CA 0.784 45.729 45.100 -0.258 0.000 0.776 188 G HN 0.455 nan 8.290 nan 0.000 0.547 189 L N -0.549 120.470 121.223 -0.340 0.000 2.567 189 L HA 0.193 4.533 4.340 0.000 0.000 0.225 189 L C 0.648 177.434 176.870 -0.140 0.000 1.119 189 L CA -0.036 54.642 54.840 -0.270 0.000 0.871 189 L CB -0.410 41.462 42.059 -0.313 0.000 1.036 189 L HN 0.274 nan 8.230 nan 0.000 0.459 190 N N 0.165 118.805 118.700 -0.101 0.000 2.738 190 N HA -0.150 4.590 4.740 0.000 0.000 0.249 190 N C -0.732 174.761 175.510 -0.029 0.000 1.047 190 N CA -0.206 52.813 53.050 -0.052 0.000 0.707 190 N CB -0.801 37.656 38.487 -0.051 0.000 0.937 190 N HN 0.026 nan 8.380 nan 0.000 0.545 191 V N 1.094 121.005 119.914 -0.005 0.000 2.378 191 V HA 0.397 4.518 4.120 0.000 0.000 0.288 191 V C -1.786 174.352 176.094 0.074 0.000 1.016 191 V CA -1.317 60.990 62.300 0.011 0.000 0.840 191 V CB 1.681 33.455 31.823 -0.081 0.000 0.994 191 V HN 0.008 nan 8.190 nan 0.000 0.431 192 P HA 0.301 nan 4.420 nan 0.000 0.272 192 P C -0.243 177.221 177.300 0.273 0.000 1.223 192 P CA 0.079 63.253 63.100 0.123 0.000 0.784 192 P CB 0.652 32.339 31.700 -0.021 0.000 0.923 193 T N -1.716 112.936 114.554 0.162 0.000 2.916 193 T HA 0.626 4.976 4.350 0.000 0.000 0.292 193 T C -0.561 174.266 174.700 0.212 0.000 1.064 193 T CA -0.838 61.345 62.100 0.139 0.000 1.011 193 T CB 1.882 70.704 68.868 -0.077 0.000 1.152 193 T HN 0.348 nan 8.240 nan 0.000 0.510 194 E N 0.345 120.692 120.200 0.244 0.000 2.312 194 E HA 0.498 4.848 4.350 0.000 0.000 0.267 194 E C -0.520 176.281 176.600 0.335 0.000 0.894 194 E CA -0.986 55.597 56.400 0.305 0.000 0.773 194 E CB 2.498 32.485 29.700 0.478 0.000 1.241 194 E HN 0.565 nan 8.360 nan 0.000 0.432 195 I N 2.099 122.833 120.570 0.274 0.000 2.692 195 I HA -0.041 4.129 4.170 0.000 0.000 0.284 195 I C 1.072 177.340 176.117 0.252 0.000 1.159 195 I CA 0.236 61.673 61.300 0.229 0.000 1.423 195 I CB 0.283 38.375 38.000 0.154 0.000 1.380 195 I HN 0.455 nan 8.210 nan 0.000 0.580 202 R N -0.128 120.285 120.500 -0.146 0.000 2.280 202 R HA 0.771 5.111 4.340 0.000 0.000 0.195 202 R C 1.034 177.308 176.300 -0.043 0.000 0.935 202 R CA 1.489 57.529 56.100 -0.100 0.000 1.033 202 R CB 0.126 30.330 30.300 -0.160 0.000 0.964 202 R HN 0.805 nan 8.270 nan 0.000 0.489 203 S N -1.895 113.799 115.700 -0.010 0.000 2.727 203 S HA 0.235 4.705 4.470 0.000 0.000 0.278 203 S C -0.883 173.774 174.600 0.094 0.000 1.186 203 S CA -0.165 58.111 58.200 0.126 0.000 0.836 203 S CB 1.136 64.512 63.200 0.294 0.000 1.186 203 S HN 0.300 nan 8.310 nan 0.000 0.499 204 D N 0.966 121.504 120.400 0.229 0.000 2.371 204 D HA -0.051 4.589 4.640 0.000 0.000 0.221 204 D C 1.384 177.796 176.300 0.188 0.000 0.986 204 D CA 0.693 54.722 54.000 0.049 0.000 0.899 204 D CB -0.246 40.550 40.800 -0.007 0.000 0.902 204 D HN 0.669 nan 8.370 nan 0.000 0.530 205 H N 0.218 119.477 119.070 0.314 0.000 2.524 205 H HA 0.163 4.719 4.556 0.000 0.000 0.282 205 H C 1.794 177.260 175.328 0.230 0.000 1.016 205 H CA 0.898 57.190 56.048 0.406 0.000 1.270 205 H CB -0.366 29.671 29.762 0.457 0.000 1.394 205 H HN 0.022 nan 8.280 nan 0.000 0.568 206 A N 2.491 125.037 122.820 -0.458 0.000 1.902 206 A HA -0.039 4.281 4.320 0.000 0.000 0.217 206 A C 0.086 177.554 177.584 -0.194 0.000 1.181 206 A CA 1.107 52.907 52.037 -0.395 0.000 0.623 206 A CB -1.156 17.599 19.000 -0.407 0.000 0.818 206 A HN 0.423 nan 8.150 nan 0.000 0.443 207 P HA -0.092 nan 4.420 nan 0.000 0.218 207 P C 0.986 178.105 177.300 -0.301 0.000 1.149 207 P CA 0.894 63.810 63.100 -0.305 0.000 0.817 207 P CB -0.175 31.255 31.700 -0.450 0.000 0.785 208 F N 0.544 120.391 119.950 -0.171 0.000 2.128 208 F HA -0.063 4.464 4.527 0.000 0.000 0.295 208 F C 2.557 178.353 175.800 -0.007 0.000 1.100 208 F CA 1.392 59.347 58.000 -0.074 0.000 1.260 208 F CB -0.841 38.131 39.000 -0.046 0.000 1.009 208 F HN -0.185 nan 8.300 nan 0.000 0.476 209 K N 0.747 121.273 120.400 0.209 0.000 2.063 209 K HA -0.221 4.099 4.320 0.000 0.000 0.208 209 K C 1.529 178.160 176.600 0.051 0.000 1.048 209 K CA 2.028 58.398 56.287 0.138 0.000 0.928 209 K CB -0.389 32.181 32.500 0.117 0.000 0.713 209 K HN 0.344 nan 8.250 nan 0.000 0.442 210 N N -0.062 118.631 118.700 -0.013 0.000 2.459 210 N HA -0.089 4.651 4.740 0.000 0.000 0.181 210 N C 0.965 176.449 175.510 -0.043 0.000 1.046 210 N CA 0.854 53.877 53.050 -0.045 0.000 0.904 210 N CB 0.342 38.775 38.487 -0.090 0.000 0.964 210 N HN 0.147 nan 8.380 nan 0.000 0.444 211 V N -3.526 116.366 119.914 -0.038 0.000 3.271 211 V HA 0.555 4.675 4.120 0.000 0.000 0.327 211 V C 1.004 177.105 176.094 0.011 0.000 1.389 211 V CA 0.057 62.336 62.300 -0.035 0.000 1.156 211 V CB -0.112 31.663 31.823 -0.080 0.000 1.103 211 V HN 0.199 nan 8.190 nan 0.000 0.453 212 G N 0.113 108.937 108.800 0.040 0.000 2.141 212 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 212 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 212 G C 0.055 175.010 174.900 0.091 0.000 0.982 212 G CA 0.024 45.158 45.100 0.056 0.000 0.662 212 G HN 0.843 nan 8.290 nan 0.000 0.527 213 V N 1.760 121.757 119.914 0.138 0.000 2.555 213 V HA 0.356 4.476 4.120 0.000 0.000 0.286 213 V C -1.298 174.904 176.094 0.179 0.000 1.044 213 V CA -1.159 61.254 62.300 0.188 0.000 1.026 213 V CB 1.195 33.209 31.823 0.318 0.000 0.981 213 V HN 0.139 nan 8.190 nan 0.000 0.480 214 P HA 0.195 nan 4.420 nan 0.000 0.265 214 P C -0.644 176.745 177.300 0.150 0.000 1.193 214 P CA 0.294 63.468 63.100 0.125 0.000 0.765 214 P CB 0.605 32.356 31.700 0.086 0.000 0.823 215 V N 0.787 120.802 119.914 0.168 0.000 3.102 215 V HA 1.042 5.162 4.120 0.000 0.000 0.312 215 V C -0.145 176.035 176.094 0.144 0.000 1.135 215 V CA -0.550 61.861 62.300 0.185 0.000 1.022 215 V CB 1.993 34.023 31.823 0.345 0.000 1.056 215 V HN 0.725 nan 8.190 nan 0.000 0.436 216 G N -0.814 108.013 108.800 0.044 0.000 2.619 216 G HA2 0.941 4.901 3.960 0.000 0.000 0.305 216 G HA3 0.941 4.901 3.960 0.000 0.000 0.305 216 G C -0.440 174.139 174.900 -0.536 0.000 1.330 216 G CA 0.027 45.126 45.100 -0.002 0.000 0.789 216 G HN 2.057 nan 8.290 nan 0.000 0.487 217 G N -1.726 106.496 108.800 -0.964 0.000 2.322 217 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 217 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 217 G C -1.942 172.020 174.900 -1.562 0.000 1.369 217 G CA -0.751 43.281 45.100 -1.780 0.000 0.821 217 G HN 0.853 nan 8.290 nan 0.000 0.536 218 L N -0.236 120.311 121.223 -1.127 0.000 2.370 218 L HA 0.875 5.215 4.340 0.000 0.000 0.266 218 L C -1.206 175.654 176.870 -0.018 0.000 1.002 218 L CA -0.903 53.662 54.840 -0.458 0.000 0.818 218 L CB 2.347 44.253 42.059 -0.254 0.000 1.325 218 L HN 0.601 nan 8.230 nan 0.000 0.418 219 F N 0.446 120.352 119.950 -0.073 0.000 2.628 219 F HA 0.375 4.902 4.527 0.000 0.000 0.309 219 F C 0.225 175.989 175.800 -0.061 0.000 1.108 219 F CA -0.629 57.366 58.000 -0.008 0.000 0.971 219 F CB 2.017 41.056 39.000 0.065 0.000 1.279 219 F HN 0.453 nan 8.300 nan 0.000 0.441 220 T N 1.190 115.355 114.554 -0.647 0.000 3.085 220 T HA 0.607 4.957 4.350 0.000 0.000 0.264 220 T C 0.554 174.652 174.700 -1.004 0.000 1.019 220 T CA 0.005 61.641 62.100 -0.773 0.000 0.910 220 T CB -0.501 68.008 68.868 -0.598 0.000 1.059 220 T HN 1.801 nan 8.240 nan 0.000 0.542 221 G N 0.049 107.690 108.800 -1.931 0.000 2.675 221 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 221 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 221 G C -0.189 174.258 174.900 -0.754 0.000 1.215 221 G CA -0.556 43.570 45.100 -1.624 0.000 0.777 221 G HN 0.888 nan 8.290 nan 0.000 0.638 222 A N 0.289 122.897 122.820 -0.354 0.000 2.970 222 A HA 0.933 5.253 4.320 0.000 0.000 0.197 222 A C 2.137 179.541 177.584 -0.299 0.000 1.411 222 A CA 0.922 52.698 52.037 -0.436 0.000 1.518 222 A CB -0.449 18.054 19.000 -0.827 0.000 1.658 222 A HN 2.360 nan 8.150 nan 0.000 0.539 223 G N -1.370 107.127 108.800 -0.505 0.000 2.650 223 G HA2 0.274 4.234 3.960 0.000 0.000 0.214 223 G HA3 0.274 4.234 3.960 0.000 0.000 0.214 223 G C 0.198 175.153 174.900 0.091 0.000 1.136 223 G CA 0.318 45.329 45.100 -0.148 0.000 0.789 223 G HN 0.327 nan 8.290 nan 0.000 0.536 224 Y N 0.368 120.728 120.300 0.100 0.000 2.357 224 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 224 Y C 1.009 176.912 175.900 0.004 0.000 1.260 224 Y CA -1.364 56.807 58.100 0.118 0.000 1.425 224 Y CB 0.332 38.908 38.460 0.193 0.000 1.326 224 Y HN -0.167 nan 8.280 nan 0.000 0.580 225 T N 2.456 117.066 114.554 0.094 0.000 2.856 225 T HA 0.177 4.527 4.350 0.000 0.000 0.292 225 T C -0.213 174.273 174.700 -0.357 0.000 0.980 225 T CA -0.884 61.114 62.100 -0.171 0.000 1.091 225 T CB 0.057 68.885 68.868 -0.066 0.000 0.936 225 T HN 0.581 nan 8.240 nan 0.000 0.503 226 K N 3.720 123.701 120.400 -0.700 0.000 2.416 226 K HA 0.182 4.502 4.320 0.000 0.000 0.283 226 K C 0.582 177.110 176.600 -0.119 0.000 1.037 226 K CA -0.424 55.548 56.287 -0.525 0.000 0.995 226 K CB 0.294 32.515 32.500 -0.465 0.000 0.938 226 K HN 0.761 nan 8.250 nan 0.000 0.475 227 S N 3.275 118.999 115.700 0.040 0.000 2.624 227 S HA 0.222 4.692 4.470 0.000 0.000 0.263 227 S C 1.340 175.953 174.600 0.022 0.000 1.287 227 S CA -0.203 58.020 58.200 0.037 0.000 0.990 227 S CB 1.487 64.731 63.200 0.073 0.000 0.950 227 S HN 0.683 nan 8.310 nan 0.000 0.561 228 A N 1.484 124.307 122.820 0.005 0.000 1.908 228 A HA 0.083 4.403 4.320 0.000 0.000 0.218 228 A C 2.395 179.971 177.584 -0.015 0.000 1.181 228 A CA 2.001 54.036 52.037 -0.005 0.000 0.627 228 A CB -1.721 17.273 19.000 -0.009 0.000 0.818 228 A HN 1.377 nan 8.150 nan 0.000 0.445 229 A N -1.021 121.787 122.820 -0.021 0.000 1.930 229 A HA -0.153 4.167 4.320 0.000 0.000 0.217 229 A C 2.097 179.610 177.584 -0.119 0.000 1.175 229 A CA 1.534 53.533 52.037 -0.063 0.000 0.627 229 A CB -0.468 18.498 19.000 -0.057 0.000 0.815 229 A HN 0.655 nan 8.150 nan 0.000 0.443 230 Q N -0.689 119.077 119.800 -0.057 0.000 2.119 230 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 230 Q C 2.339 178.355 176.000 0.027 0.000 0.972 230 Q CA 1.167 56.923 55.803 -0.079 0.000 0.847 230 Q CB -0.322 28.597 28.738 0.303 0.000 0.903 230 Q HN 0.680 nan 8.270 nan 0.000 0.433 231 A N 0.659 123.516 122.820 0.062 0.000 1.969 231 A HA -0.182 4.138 4.320 0.000 0.000 0.218 231 A C 2.001 179.598 177.584 0.022 0.000 1.169 231 A CA 0.942 53.025 52.037 0.077 0.000 0.635 231 A CB -0.202 18.825 19.000 0.045 0.000 0.810 231 A HN 0.210 nan 8.150 nan 0.000 0.445 232 Q N 0.250 120.026 119.800 -0.040 0.000 2.124 232 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 232 Q C 2.012 177.945 176.000 -0.110 0.000 0.977 232 Q CA 2.006 57.771 55.803 -0.064 0.000 0.850 232 Q CB -0.312 28.380 28.738 -0.076 0.000 0.901 232 Q HN 0.970 nan 8.270 nan 0.000 0.429 233 K N -2.028 118.226 120.400 -0.245 0.000 2.262 233 K HA -0.032 4.288 4.320 0.000 0.000 0.200 233 K C 1.169 177.618 176.600 -0.252 0.000 1.049 233 K CA 0.586 56.640 56.287 -0.389 0.000 0.979 233 K CB 0.167 32.264 32.500 -0.672 0.000 0.773 233 K HN 0.081 nan 8.250 nan 0.000 0.474 234 W N 1.464 122.790 121.300 0.044 0.000 2.714 234 W HA 0.380 5.040 4.660 0.000 0.000 0.353 234 W C 0.392 176.957 176.519 0.075 0.000 0.999 234 W CA 0.363 57.757 57.345 0.081 0.000 1.629 234 W CB 0.292 29.828 29.460 0.127 0.000 1.106 234 W HN 0.409 nan 8.180 nan 0.000 0.545 235 G N 0.963 109.902 108.800 0.232 0.000 2.681 235 G HA2 0.232 4.193 3.960 0.000 0.000 0.220 235 G HA3 0.232 4.193 3.960 0.000 0.000 0.220 235 G C 0.509 175.501 174.900 0.153 0.000 1.353 235 G CA 0.361 45.553 45.100 0.153 0.000 0.872 235 G HN 1.054 nan 8.290 nan 0.000 0.557 236 G N -2.595 106.265 108.800 0.101 0.000 2.498 236 G HA2 0.359 4.319 3.960 0.000 0.000 0.251 236 G HA3 0.359 4.319 3.960 0.000 0.000 0.251 236 G C 0.090 175.017 174.900 0.044 0.000 1.170 236 G CA 0.834 45.977 45.100 0.072 0.000 0.944 236 G HN 2.426 nan 8.290 nan 0.000 0.567 237 T N 1.203 115.769 114.554 0.021 0.000 2.965 237 T HA 0.737 5.087 4.350 0.000 0.000 0.306 237 T C 0.367 175.050 174.700 -0.029 0.000 0.991 237 T CA 0.636 62.735 62.100 -0.003 0.000 1.001 237 T CB 1.336 70.198 68.868 -0.011 0.000 0.984 237 T HN 1.852 nan 8.240 nan 0.000 0.446 238 A N 1.729 124.538 122.820 -0.018 0.000 2.498 238 A HA 0.587 4.907 4.320 0.000 0.000 0.239 238 A C 1.578 179.134 177.584 -0.047 0.000 1.068 238 A CA 0.605 52.622 52.037 -0.034 0.000 0.766 238 A CB -0.632 18.359 19.000 -0.015 0.000 1.003 238 A HN 1.847 nan 8.150 nan 0.000 0.497 239 G N 0.360 109.120 108.800 -0.066 0.000 2.176 239 G HA2 -0.181 3.779 3.960 0.000 0.000 0.253 239 G HA3 -0.181 3.779 3.960 0.000 0.000 0.253 239 G C 0.131 174.992 174.900 -0.065 0.000 0.979 239 G CA 0.507 45.574 45.100 -0.054 0.000 0.641 239 G HN 0.866 nan 8.290 nan 0.000 0.530 240 Q N 0.072 119.814 119.800 -0.096 0.000 2.301 240 Q HA 0.728 5.068 4.340 0.000 0.000 0.267 240 Q C 0.532 176.429 176.000 -0.172 0.000 1.035 240 Q CA 0.006 55.754 55.803 -0.092 0.000 0.856 240 Q CB 1.801 30.501 28.738 -0.064 0.000 1.337 240 Q HN 0.855 nan 8.270 nan 0.000 0.450 241 A N 1.264 124.016 122.820 -0.113 0.000 2.520 241 A HA 0.079 4.399 4.320 0.000 0.000 0.235 241 A C 0.457 177.936 177.584 -0.176 0.000 1.065 241 A CA 0.070 52.032 52.037 -0.126 0.000 0.764 241 A CB -0.101 18.897 19.000 -0.002 0.000 1.002 241 A HN 0.689 nan 8.150 nan 0.000 0.502 242 F N 0.076 120.012 119.950 -0.023 0.000 2.161 242 F HA -0.071 4.456 4.527 0.000 0.000 0.300 242 F C 1.183 176.927 175.800 -0.093 0.000 1.089 242 F CA 2.043 59.998 58.000 -0.075 0.000 1.282 242 F CB 0.054 38.966 39.000 -0.148 0.000 1.010 242 F HN 0.515 nan 8.300 nan 0.000 0.485 243 D N -0.721 119.733 120.400 0.090 0.000 2.420 243 D HA 0.209 4.849 4.640 0.000 0.000 0.255 243 D C 0.684 177.032 176.300 0.080 0.000 1.185 243 D CA -0.295 53.742 54.000 0.060 0.000 0.904 243 D CB 0.676 41.505 40.800 0.048 0.000 1.102 243 D HN 0.007 nan 8.370 nan 0.000 0.534 244 R N 1.554 122.093 120.500 0.064 0.000 2.328 244 R HA 0.042 4.382 4.340 0.000 0.000 0.207 244 R C 0.794 177.149 176.300 0.092 0.000 1.056 244 R CA 0.603 56.743 56.100 0.067 0.000 1.016 244 R CB 0.121 30.446 30.300 0.041 0.000 0.872 244 R HN 0.350 nan 8.270 nan 0.000 0.471 245 c N -0.162 118.506 118.600 0.113 0.000 2.863 245 c HA 0.191 4.761 4.570 0.000 0.000 0.284 245 c C -0.214 173.980 174.090 0.174 0.000 1.426 245 c CA -1.159 55.241 56.329 0.118 0.000 1.782 245 c CB -1.309 41.256 42.510 0.091 0.000 2.554 245 c HN 0.338 nan 8.230 nan 0.000 0.566 246 Y N 1.997 122.317 120.300 0.033 0.000 2.721 246 Y HA 0.051 4.601 4.550 0.000 0.000 0.329 246 Y C 1.252 177.202 175.900 0.084 0.000 1.211 246 Y CA 0.804 58.902 58.100 -0.004 0.000 1.512 246 Y CB -0.624 37.779 38.460 -0.095 0.000 1.249 246 Y HN 0.656 nan 8.280 nan 0.000 0.549 247 H N 2.114 121.042 119.070 -0.237 0.000 2.861 247 H HA -0.196 4.360 4.556 0.000 0.000 0.289 247 H C -0.056 175.209 175.328 -0.105 0.000 1.176 247 H CA 0.435 56.319 56.048 -0.274 0.000 1.146 247 H CB -1.068 28.370 29.762 -0.540 0.000 1.330 247 H HN 0.492 nan 8.280 nan 0.000 0.379 248 S N -1.117 114.636 115.700 0.089 0.000 2.704 248 S HA 0.286 4.757 4.470 0.000 0.000 0.305 248 S C 1.158 175.793 174.600 0.058 0.000 1.107 248 S CA -0.422 57.817 58.200 0.066 0.000 0.993 248 S CB 2.009 65.252 63.200 0.072 0.000 1.110 248 S HN 0.243 nan 8.310 nan 0.000 0.534 249 S N 0.922 116.648 115.700 0.044 0.000 2.442 249 S HA -0.111 4.359 4.470 0.000 0.000 0.236 249 S C 1.791 176.417 174.600 0.042 0.000 1.007 249 S CA 1.131 59.353 58.200 0.038 0.000 0.965 249 S CB -0.598 62.619 63.200 0.029 0.000 0.773 249 S HN 0.894 nan 8.310 nan 0.000 0.504 250 c N 1.016 119.644 118.600 0.047 0.000 2.578 250 c HA 0.267 4.837 4.570 0.000 0.000 0.285 250 c C 0.701 174.825 174.090 0.057 0.000 1.297 250 c CA -1.058 55.299 56.329 0.046 0.000 1.690 250 c CB -1.661 40.875 42.510 0.044 0.000 1.773 250 c HN 0.239 nan 8.230 nan 0.000 0.594 251 D N 2.666 123.109 120.400 0.070 0.000 2.608 251 D HA 0.220 4.860 4.640 0.000 0.000 0.224 251 D C 0.692 177.033 176.300 0.067 0.000 1.123 251 D CA 0.493 54.544 54.000 0.084 0.000 1.030 251 D CB 0.090 40.961 40.800 0.118 0.000 1.093 251 D HN 0.781 nan 8.370 nan 0.000 0.497 252 S N 0.665 116.396 115.700 0.051 0.000 2.786 252 S HA 0.366 4.836 4.470 0.000 0.000 0.307 252 S C 1.502 176.120 174.600 0.031 0.000 1.121 252 S CA -0.831 57.391 58.200 0.037 0.000 0.975 252 S CB 0.695 63.912 63.200 0.028 0.000 1.220 252 S HN 0.215 nan 8.310 nan 0.000 0.550 253 L N 1.428 122.662 121.223 0.019 0.000 2.261 253 L HA -0.078 4.262 4.340 0.000 0.000 0.216 253 L C 2.661 179.540 176.870 0.015 0.000 1.114 253 L CA 1.357 56.205 54.840 0.014 0.000 0.777 253 L CB -0.737 41.324 42.059 0.003 0.000 0.910 253 L HN 0.910 nan 8.230 nan 0.000 0.440 254 S N -1.609 114.102 115.700 0.018 0.000 2.561 254 S HA -0.103 4.367 4.470 0.000 0.000 0.225 254 S C 1.238 175.852 174.600 0.023 0.000 0.977 254 S CA 0.508 58.719 58.200 0.018 0.000 0.926 254 S CB -0.425 62.785 63.200 0.018 0.000 0.769 254 S HN 0.376 nan 8.310 nan 0.000 0.533 255 N N 1.219 119.936 118.700 0.030 0.000 2.558 255 N HA 0.302 5.042 4.740 0.000 0.000 0.281 255 N C -1.199 174.330 175.510 0.031 0.000 1.219 255 N CA -0.241 52.831 53.050 0.036 0.000 0.942 255 N CB -0.129 38.389 38.487 0.053 0.000 1.241 255 N HN 0.288 nan 8.380 nan 0.000 0.511 256 I N 0.301 120.884 120.570 0.021 0.000 2.533 256 I HA 0.242 4.412 4.170 0.000 0.000 0.290 256 I C -0.479 175.643 176.117 0.008 0.000 1.056 256 I CA -0.727 60.581 61.300 0.014 0.000 1.057 256 I CB 1.814 39.824 38.000 0.017 0.000 1.240 256 I HN 0.174 nan 8.210 nan 0.000 0.423 257 N N 4.863 123.562 118.700 -0.002 0.000 2.420 257 N HA 0.091 4.832 4.740 0.000 0.000 0.249 257 N C 0.216 175.733 175.510 0.012 0.000 1.033 257 N CA -0.229 52.822 53.050 0.001 0.000 0.944 257 N CB 1.364 39.841 38.487 -0.017 0.000 1.113 257 N HN 0.407 nan 8.380 nan 0.000 0.502 258 D N 2.317 122.729 120.400 0.020 0.000 2.144 258 D HA -0.107 4.533 4.640 0.000 0.000 0.199 258 D C 1.330 177.654 176.300 0.041 0.000 0.984 258 D CA 1.513 55.528 54.000 0.024 0.000 0.834 258 D CB 0.095 40.906 40.800 0.018 0.000 0.955 258 D HN 0.545 nan 8.370 nan 0.000 0.465 259 T N 0.389 114.978 114.554 0.057 0.000 2.708 259 T HA -0.113 4.237 4.350 0.000 0.000 0.266 259 T C 1.993 176.783 174.700 0.149 0.000 1.037 259 T CA 1.511 63.666 62.100 0.093 0.000 1.146 259 T CB -0.284 68.648 68.868 0.106 0.000 0.865 259 T HN 0.193 nan 8.240 nan 0.000 0.435 260 A N 1.184 124.086 122.820 0.136 0.000 1.902 260 A HA -0.006 4.314 4.320 0.000 0.000 0.217 260 A C 2.240 179.887 177.584 0.104 0.000 1.181 260 A CA 1.295 53.411 52.037 0.131 0.000 0.623 260 A CB -0.807 18.094 19.000 -0.166 0.000 0.818 260 A HN 0.412 nan 8.150 nan 0.000 0.443 261 L N 0.057 121.309 121.223 0.048 0.000 2.083 261 L HA -0.142 4.198 4.340 0.000 0.000 0.209 261 L C 1.932 178.831 176.870 0.048 0.000 1.083 261 L CA 2.656 57.520 54.840 0.039 0.000 0.752 261 L CB -0.552 41.521 42.059 0.023 0.000 0.899 261 L HN 0.442 nan 8.230 nan 0.000 0.433 262 D N -0.510 119.922 120.400 0.054 0.000 2.084 262 D HA -0.191 4.449 4.640 0.000 0.000 0.194 262 D C 2.312 178.644 176.300 0.053 0.000 0.990 262 D CA 1.458 55.480 54.000 0.038 0.000 0.826 262 D CB 0.029 40.850 40.800 0.035 0.000 0.971 262 D HN 0.278 nan 8.370 nan 0.000 0.453 263 R N -0.163 120.409 120.500 0.120 0.000 2.081 263 R HA -0.047 4.294 4.340 0.000 0.000 0.235 263 R C 2.104 178.484 176.300 0.133 0.000 1.131 263 R CA 1.262 57.454 56.100 0.152 0.000 0.960 263 R CB -0.244 30.222 30.300 0.276 0.000 0.856 263 R HN 0.241 nan 8.270 nan 0.000 0.436 264 N N 0.164 118.995 118.700 0.218 0.000 2.270 264 N HA -0.105 4.635 4.740 0.000 0.000 0.181 264 N C 1.827 177.347 175.510 0.017 0.000 1.016 264 N CA 1.639 54.809 53.050 0.200 0.000 0.870 264 N CB -0.092 38.512 38.487 0.195 0.000 0.979 264 N HN 0.239 nan 8.380 nan 0.000 0.431 265 S N 0.862 116.542 115.700 -0.033 0.000 2.368 265 S HA -0.087 4.383 4.470 0.000 0.000 0.224 265 S C 1.412 175.913 174.600 -0.165 0.000 1.029 265 S CA 0.960 59.091 58.200 -0.115 0.000 0.988 265 S CB -0.266 62.888 63.200 -0.077 0.000 0.838 265 S HN 0.090 nan 8.310 nan 0.000 0.462 266 D N 2.515 122.812 120.400 -0.172 0.000 2.144 266 D HA 0.072 4.712 4.640 0.000 0.000 0.199 266 D C 2.259 178.200 176.300 -0.599 0.000 0.984 266 D CA 1.427 55.244 54.000 -0.305 0.000 0.834 266 D CB -0.684 40.002 40.800 -0.190 0.000 0.955 266 D HN 0.551 nan 8.370 nan 0.000 0.465 267 A N 1.028 123.472 122.820 -0.627 0.000 1.930 267 A HA -0.009 4.311 4.320 0.000 0.000 0.217 267 A C 2.317 179.891 177.584 -0.017 0.000 1.175 267 A CA 2.020 53.696 52.037 -0.602 0.000 0.627 267 A CB -0.683 18.203 19.000 -0.189 0.000 0.815 267 A HN 0.222 nan 8.150 nan 0.000 0.443 268 A N 0.074 122.903 122.820 0.016 0.000 1.883 268 A HA 0.071 4.391 4.320 0.000 0.000 0.217 268 A C 2.527 180.128 177.584 0.029 0.000 1.186 268 A CA 2.405 54.450 52.037 0.013 0.000 0.624 268 A CB -1.105 17.521 19.000 -0.622 0.000 0.822 268 A HN 1.094 nan 8.150 nan 0.000 0.444 269 A N -1.501 121.284 122.820 -0.057 0.000 1.898 269 A HA -0.202 4.119 4.320 0.000 0.000 0.216 269 A C 2.136 179.756 177.584 0.059 0.000 1.181 269 A CA 1.717 53.785 52.037 0.053 0.000 0.620 269 A CB -0.968 17.955 19.000 -0.128 0.000 0.819 269 A HN 0.775 nan 8.150 nan 0.000 0.442 270 H N 0.172 119.113 119.070 -0.215 0.000 2.319 270 H HA -0.120 4.436 4.556 0.000 0.000 0.299 270 H C 2.237 177.535 175.328 -0.050 0.000 1.092 270 H CA 1.901 57.835 56.048 -0.189 0.000 1.302 270 H CB -0.173 29.357 29.762 -0.388 0.000 1.373 270 H HN 0.403 nan 8.280 nan 0.000 0.497 271 A N 1.031 123.830 122.820 -0.034 0.000 1.898 271 A HA -0.068 4.252 4.320 0.000 0.000 0.216 271 A C 2.771 180.295 177.584 -0.100 0.000 1.181 271 A CA 1.242 53.164 52.037 -0.192 0.000 0.620 271 A CB -0.713 17.989 19.000 -0.496 0.000 0.819 271 A HN 0.438 nan 8.150 nan 0.000 0.442 272 I N -1.919 118.680 120.570 0.047 0.000 2.226 272 I HA -0.290 3.881 4.170 0.000 0.000 0.245 272 I C 2.594 178.750 176.117 0.065 0.000 1.100 272 I CA 1.115 62.452 61.300 0.062 0.000 1.374 272 I CB -0.280 37.808 38.000 0.146 0.000 1.057 272 I HN 0.542 nan 8.210 nan 0.000 0.413 273 W N 1.013 122.225 121.300 -0.146 0.000 2.354 273 W HA -0.201 4.459 4.660 0.000 0.000 0.315 273 W C 2.735 179.164 176.519 -0.150 0.000 1.206 273 W CA 1.663 58.888 57.345 -0.201 0.000 1.290 273 W CB -0.723 28.503 29.460 -0.391 0.000 1.152 273 W HN 0.128 nan 8.180 nan 0.000 0.489 274 T N 1.321 115.853 114.554 -0.037 0.000 2.746 274 T HA -0.155 4.195 4.350 0.000 0.000 0.267 274 T C 1.791 176.461 174.700 -0.051 0.000 1.039 274 T CA 1.173 63.211 62.100 -0.103 0.000 1.142 274 T CB -0.535 68.178 68.868 -0.257 0.000 0.866 274 T HN 0.034 nan 8.240 nan 0.000 0.444 275 L N 1.450 122.632 121.223 -0.068 0.000 2.599 275 L HA 0.106 4.446 4.340 0.000 0.000 0.230 275 L C 2.182 179.031 176.870 -0.036 0.000 1.141 275 L CA 0.468 55.272 54.840 -0.060 0.000 0.877 275 L CB -0.209 41.790 42.059 -0.099 0.000 1.009 275 L HN 0.300 nan 8.230 nan 0.000 0.447 276 S N -3.451 112.241 115.700 -0.014 0.000 2.540 276 S HA 0.191 4.661 4.470 0.000 0.000 0.218 276 S C 0.860 175.468 174.600 0.014 0.000 0.977 276 S CA -0.516 57.673 58.200 -0.019 0.000 0.918 276 S CB 0.336 63.504 63.200 -0.052 0.000 0.806 276 S HN 0.130 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.730 115.700 0.050 0.000 2.498 277 S HA 0.000 4.470 4.470 0.000 0.000 0.327 277 S CA 0.000 58.232 58.200 0.054 0.000 1.107 277 S CB 0.000 63.248 63.200 0.081 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517