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 2qr0_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.852 40.800 0.086 0.000 0.688 2 I N 1.698 122.290 120.570 0.037 0.000 2.352 2 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 2 I C 0.207 176.333 176.117 0.016 0.000 1.036 2 I CA -0.061 61.251 61.300 0.021 0.000 1.336 2 I CB 1.014 39.020 38.000 0.009 0.000 1.407 2 I HN 0.181 nan 8.210 nan 0.000 0.497 3 Q N 6.040 125.854 119.800 0.023 0.000 2.331 3 Q HA 0.476 4.816 4.340 -0.000 0.000 0.257 3 Q C -1.011 175.007 176.000 0.030 0.000 0.957 3 Q CA -0.362 55.457 55.803 0.026 0.000 0.923 3 Q CB 0.938 29.695 28.738 0.032 0.000 1.212 3 Q HN 0.387 nan 8.270 nan 0.000 0.443 4 M N 2.618 122.232 119.600 0.024 0.000 2.157 4 M HA 0.326 4.806 4.480 -0.000 0.000 0.354 4 M C -0.689 175.646 176.300 0.058 0.000 1.170 4 M CA -0.146 55.171 55.300 0.029 0.000 1.060 4 M CB 1.059 33.650 32.600 -0.015 0.000 1.615 4 M HN 0.450 nan 8.290 nan 0.000 0.460 5 T N 3.535 118.136 114.554 0.077 0.000 2.842 5 T HA 0.416 4.766 4.350 -0.000 0.000 0.308 5 T C 0.073 174.841 174.700 0.113 0.000 1.041 5 T CA -0.629 61.523 62.100 0.087 0.000 0.964 5 T CB 0.999 69.912 68.868 0.076 0.000 0.972 5 T HN 0.491 nan 8.240 nan 0.000 0.460 6 Q N 1.761 121.635 119.800 0.123 0.000 2.259 6 Q HA 0.589 4.929 4.340 -0.000 0.000 0.249 6 Q C -0.215 175.865 176.000 0.132 0.000 0.914 6 Q CA -0.448 55.451 55.803 0.160 0.000 0.904 6 Q CB 1.326 30.172 28.738 0.180 0.000 1.213 6 Q HN 0.627 nan 8.270 nan 0.000 0.428 7 S N 2.614 118.397 115.700 0.140 0.000 2.547 7 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 7 S C -2.613 172.044 174.600 0.096 0.000 1.118 7 S CA -1.617 56.644 58.200 0.102 0.000 0.947 7 S CB 1.231 64.481 63.200 0.084 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.438 nan 4.420 nan 0.000 0.297 8 P C 0.263 177.606 177.300 0.072 0.000 1.303 8 P CA -0.461 62.678 63.100 0.065 0.000 0.753 8 P CB 0.462 32.192 31.700 0.051 0.000 1.281 9 S N -1.551 114.187 115.700 0.063 0.000 2.371 9 S HA 0.049 4.519 4.470 -0.000 0.000 0.219 9 S C 1.047 175.683 174.600 0.060 0.000 1.040 9 S CA 0.810 59.046 58.200 0.060 0.000 0.958 9 S CB -0.463 62.769 63.200 0.054 0.000 0.860 9 S HN 0.710 nan 8.310 nan 0.000 0.487 10 S N 0.461 116.199 115.700 0.064 0.000 2.751 10 S HA 0.831 5.301 4.470 -0.000 0.000 0.310 10 S C -1.229 173.417 174.600 0.076 0.000 1.128 10 S CA -0.737 57.508 58.200 0.076 0.000 0.931 10 S CB 1.857 65.104 63.200 0.079 0.000 1.177 10 S HN 0.345 nan 8.310 nan 0.000 0.530 11 L N 0.825 122.103 121.223 0.091 0.000 2.830 11 L HA 0.603 4.943 4.340 -0.000 0.000 0.259 11 L C -1.254 175.678 176.870 0.104 0.000 0.926 11 L CA 0.123 55.011 54.840 0.080 0.000 0.993 11 L CB 1.384 43.478 42.059 0.058 0.000 1.589 11 L HN 1.132 nan 8.230 nan 0.000 0.460 12 S N 3.464 119.221 115.700 0.094 0.000 2.500 12 S HA 1.061 5.530 4.470 -0.000 0.000 0.301 12 S C -0.530 174.113 174.600 0.071 0.000 1.092 12 S CA 0.083 58.348 58.200 0.108 0.000 1.030 12 S CB 1.908 65.191 63.200 0.139 0.000 1.031 12 S HN 1.746 nan 8.310 nan 0.000 0.483 13 A N 2.122 124.977 122.820 0.058 0.000 2.566 13 A HA 0.873 5.193 4.320 -0.000 0.000 0.292 13 A C -0.117 177.474 177.584 0.011 0.000 1.112 13 A CA -0.868 51.183 52.037 0.024 0.000 0.707 13 A CB 1.262 20.262 19.000 -0.001 0.000 1.302 13 A HN 0.850 nan 8.150 nan 0.000 0.409 14 S N -0.651 115.044 115.700 -0.008 0.000 2.645 14 S HA 0.450 4.919 4.470 -0.000 0.000 0.266 14 S C 0.172 174.750 174.600 -0.037 0.000 1.258 14 S CA -0.528 57.656 58.200 -0.028 0.000 0.990 14 S CB 1.059 64.243 63.200 -0.028 0.000 0.967 14 S HN 0.705 nan 8.310 nan 0.000 0.556 15 V N 1.823 121.708 119.914 -0.049 0.000 2.485 15 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 15 V C 1.403 177.470 176.094 -0.046 0.000 1.022 15 V CA 1.139 63.411 62.300 -0.047 0.000 1.067 15 V CB -0.353 31.439 31.823 -0.053 0.000 0.967 15 V HN 1.258 nan 8.190 nan 0.000 0.479 16 G N 3.939 112.708 108.800 -0.051 0.000 2.213 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 16 G C -0.039 174.825 174.900 -0.060 0.000 0.991 16 G CA 0.034 45.102 45.100 -0.055 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.057 120.424 120.400 -0.056 0.000 2.360 17 D HA 0.507 5.146 4.640 -0.000 0.000 0.242 17 D C 0.862 177.115 176.300 -0.077 0.000 1.184 17 D CA -0.046 53.921 54.000 -0.056 0.000 0.930 17 D CB 0.407 41.181 40.800 -0.043 0.000 1.161 17 D HN 0.326 nan 8.370 nan 0.000 0.447 18 R N 0.480 120.935 120.500 -0.075 0.000 2.265 18 R HA 0.484 4.823 4.340 -0.000 0.000 0.319 18 R C -1.292 174.950 176.300 -0.097 0.000 1.006 18 R CA -0.544 55.499 56.100 -0.095 0.000 0.880 18 R CB 0.659 30.911 30.300 -0.080 0.000 1.077 18 R HN 0.150 nan 8.270 nan 0.000 0.454 19 V N 3.325 123.160 119.914 -0.132 0.000 2.555 19 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 19 V C -0.552 175.447 176.094 -0.158 0.000 1.038 19 V CA -0.544 61.675 62.300 -0.135 0.000 0.887 19 V CB 2.293 34.018 31.823 -0.163 0.000 0.991 19 V HN 0.862 nan 8.190 nan 0.000 0.434 20 T N 5.268 119.747 114.554 -0.126 0.000 2.906 20 T HA 0.637 4.986 4.350 -0.000 0.000 0.302 20 T C -0.570 174.066 174.700 -0.106 0.000 1.002 20 T CA -0.195 61.829 62.100 -0.126 0.000 0.988 20 T CB 0.977 69.796 68.868 -0.081 0.000 0.972 20 T HN 0.343 nan 8.240 nan 0.000 0.447 21 I N 3.717 124.191 120.570 -0.160 0.000 2.378 21 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 21 I C 0.701 176.820 176.117 0.003 0.000 0.992 21 I CA -0.657 60.595 61.300 -0.079 0.000 1.154 21 I CB 1.778 39.703 38.000 -0.126 0.000 1.315 21 I HN 0.699 nan 8.210 nan 0.000 0.448 22 T N 2.234 116.869 114.554 0.136 0.000 2.895 22 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 22 T C -0.680 174.234 174.700 0.357 0.000 1.014 22 T CA -0.763 61.474 62.100 0.228 0.000 1.037 22 T CB 1.781 70.730 68.868 0.135 0.000 1.006 22 T HN 0.681 nan 8.240 nan 0.000 0.468 23 c N 3.731 122.586 118.600 0.426 0.000 2.522 23 c HA 0.676 5.246 4.570 -0.000 0.000 0.344 23 c C -0.323 173.950 174.090 0.305 0.000 1.104 23 c CA -0.699 55.834 56.329 0.340 0.000 1.317 23 c CB 0.178 42.850 42.510 0.270 0.000 1.896 23 c HN 1.157 nan 8.230 nan 0.000 0.443 24 R N 4.510 125.132 120.500 0.205 0.000 2.255 24 R HA 0.692 5.031 4.340 -0.000 0.000 0.326 24 R C -0.015 176.379 176.300 0.157 0.000 0.986 24 R CA -0.034 56.169 56.100 0.172 0.000 0.847 24 R CB 1.280 31.646 30.300 0.111 0.000 1.111 24 R HN 0.917 nan 8.270 nan 0.000 0.452 25 A N 2.523 125.464 122.820 0.202 0.000 2.316 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.284 25 A C 1.135 178.780 177.584 0.101 0.000 1.115 25 A CA -0.214 51.917 52.037 0.157 0.000 0.812 25 A CB 1.109 20.258 19.000 0.248 0.000 1.064 25 A HN 0.982 nan 8.150 nan 0.000 0.489 26 S N 1.158 116.900 115.700 0.069 0.000 2.355 26 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 26 S C 0.747 175.375 174.600 0.047 0.000 1.031 26 S CA 1.245 59.475 58.200 0.051 0.000 0.993 26 S CB -0.393 62.830 63.200 0.039 0.000 0.859 26 S HN 0.960 nan 8.310 nan 0.000 0.453 27 Q N 0.999 120.829 119.800 0.051 0.000 2.495 27 Q HA 0.552 4.891 4.340 -0.000 0.000 0.287 27 Q C -0.957 175.081 176.000 0.063 0.000 1.078 27 Q CA -0.836 54.995 55.803 0.047 0.000 0.793 27 Q CB 1.467 30.226 28.738 0.034 0.000 1.459 27 Q HN 0.284 nan 8.270 nan 0.000 0.422 28 S N 0.102 115.837 115.700 0.058 0.000 2.626 28 S HA 0.027 4.497 4.470 -0.000 0.000 0.303 28 S C 0.569 175.218 174.600 0.080 0.000 1.256 28 S CA -0.219 58.025 58.200 0.075 0.000 1.069 28 S CB 0.378 63.609 63.200 0.052 0.000 0.807 28 S HN 0.502 nan 8.310 nan 0.000 0.500 29 V N 3.054 123.041 119.914 0.121 0.000 3.643 29 V HA 0.135 4.254 4.120 -0.000 0.000 0.280 29 V C 1.129 177.257 176.094 0.057 0.000 1.351 29 V CA 0.759 63.096 62.300 0.061 0.000 1.073 29 V CB -1.684 30.136 31.823 -0.004 0.000 0.863 29 V HN 1.438 nan 8.190 nan 0.000 0.436 30 S N 1.134 116.900 115.700 0.111 0.000 3.569 30 S HA -0.234 4.236 4.470 -0.000 0.000 0.635 30 S C 0.503 175.199 174.600 0.160 0.000 2.396 30 S CA 0.450 58.713 58.200 0.104 0.000 2.612 30 S CB -1.567 61.673 63.200 0.066 0.000 0.331 30 S HN 1.476 nan 8.310 nan 0.000 1.764 31 S N 0.596 116.366 115.700 0.117 0.000 3.149 31 S HA 0.650 5.119 4.470 -0.000 0.000 0.228 31 S C 0.206 174.800 174.600 -0.010 0.000 1.393 31 S CA 0.051 58.333 58.200 0.137 0.000 1.224 31 S CB -0.034 63.239 63.200 0.122 0.000 1.112 31 S HN 1.925 nan 8.310 nan 0.000 0.502 32 A N 1.275 123.975 122.820 -0.201 0.000 3.215 32 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 32 A C -0.311 176.621 177.584 -1.086 0.000 1.084 32 A CA -0.515 51.183 52.037 -0.565 0.000 0.969 32 A CB 0.171 18.915 19.000 -0.427 0.000 1.064 32 A HN 0.476 nan 8.150 nan 0.000 0.513 33 V N 0.102 119.571 119.914 -0.742 0.000 2.876 33 V HA 0.874 4.993 4.120 -0.000 0.000 0.312 33 V C 0.102 176.005 176.094 -0.318 0.000 1.085 33 V CA -0.286 61.585 62.300 -0.715 0.000 0.945 33 V CB 1.893 33.123 31.823 -0.987 0.000 1.017 33 V HN 0.875 nan 8.190 nan 0.000 0.428 34 A N 2.504 125.180 122.820 -0.241 0.000 2.454 34 A HA 0.909 5.229 4.320 -0.000 0.000 0.302 34 A C -2.036 175.442 177.584 -0.177 0.000 1.079 34 A CA -0.563 51.452 52.037 -0.036 0.000 0.731 34 A CB 1.342 20.427 19.000 0.141 0.000 1.299 34 A HN 0.776 nan 8.150 nan 0.000 0.413 35 W N 0.267 121.568 121.300 0.001 0.000 2.632 35 W HA 0.678 5.338 4.660 -0.000 0.000 0.328 35 W C -0.899 175.590 176.519 -0.049 0.000 1.044 35 W CA 0.059 57.478 57.345 0.124 0.000 1.225 35 W CB 1.427 30.963 29.460 0.126 0.000 1.396 35 W HN 0.647 nan 8.180 nan 0.000 0.499 36 Y N 0.779 121.313 120.300 0.391 0.000 2.598 36 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 36 Y C -0.106 175.882 175.900 0.146 0.000 1.038 36 Y CA -1.342 56.886 58.100 0.214 0.000 1.100 36 Y CB 2.196 40.760 38.460 0.173 0.000 1.281 36 Y HN 0.238 nan 8.280 nan 0.000 0.488 37 Q N 2.319 122.181 119.800 0.103 0.000 2.337 37 Q HA 0.233 4.572 4.340 -0.000 0.000 0.260 37 Q C -1.737 174.153 176.000 -0.184 0.000 0.982 37 Q CA -0.634 55.016 55.803 -0.255 0.000 0.734 37 Q CB 1.723 30.262 28.738 -0.332 0.000 1.272 37 Q HN 0.778 nan 8.270 nan 0.000 0.461 38 Q N 3.614 123.298 119.800 -0.193 0.000 2.372 38 Q HA 0.291 4.631 4.340 -0.000 0.000 0.259 38 Q C -1.024 174.844 176.000 -0.220 0.000 0.993 38 Q CA -0.504 55.230 55.803 -0.115 0.000 0.854 38 Q CB 1.064 29.827 28.738 0.041 0.000 1.231 38 Q HN 0.375 nan 8.270 nan 0.000 0.462 39 K N 3.358 123.644 120.400 -0.191 0.000 2.187 39 K HA 0.243 4.562 4.320 -0.000 0.000 0.247 39 K C -2.444 174.078 176.600 -0.130 0.000 1.019 39 K CA -1.278 54.890 56.287 -0.199 0.000 0.893 39 K CB 0.232 32.669 32.500 -0.105 0.000 1.025 39 K HN 0.400 nan 8.250 nan 0.000 0.500 40 P HA 0.123 nan 4.420 nan 0.000 0.271 40 P C -0.058 177.245 177.300 0.004 0.000 1.220 40 P CA 0.227 63.320 63.100 -0.011 0.000 0.768 40 P CB 0.805 32.558 31.700 0.088 0.000 0.848 41 G N 1.656 110.454 108.800 -0.002 0.000 2.153 41 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.252 41 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.252 41 G C 0.037 174.928 174.900 -0.016 0.000 0.994 41 G CA 0.063 45.161 45.100 -0.003 0.000 0.698 41 G HN 0.563 nan 8.290 nan 0.000 0.521 42 K N -0.722 119.660 120.400 -0.029 0.000 2.433 42 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 42 K C 0.202 176.771 176.600 -0.051 0.000 1.015 42 K CA -0.378 55.888 56.287 -0.035 0.000 0.860 42 K CB 1.969 34.450 32.500 -0.031 0.000 1.359 42 K HN 0.508 nan 8.250 nan 0.000 0.452 43 A N 1.562 124.351 122.820 -0.052 0.000 2.304 43 A HA 0.496 4.816 4.320 -0.000 0.000 0.271 43 A C -2.343 175.204 177.584 -0.062 0.000 1.091 43 A CA -1.225 50.771 52.037 -0.068 0.000 0.812 43 A CB -0.460 18.504 19.000 -0.059 0.000 1.056 43 A HN 0.339 nan 8.150 nan 0.000 0.489 44 P HA 0.167 nan 4.420 nan 0.000 0.267 44 P C -0.640 176.685 177.300 0.042 0.000 1.200 44 P CA 0.107 63.201 63.100 -0.011 0.000 0.772 44 P CB 0.399 32.059 31.700 -0.066 0.000 0.855 45 K N 2.591 123.018 120.400 0.046 0.000 2.270 45 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 45 K C -1.010 175.553 176.600 -0.061 0.000 0.936 45 K CA -0.975 55.302 56.287 -0.016 0.000 0.809 45 K CB 0.842 33.309 32.500 -0.055 0.000 1.131 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 5.797 126.878 121.223 -0.237 0.000 2.367 46 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 46 L C 0.045 176.727 176.870 -0.314 0.000 1.129 46 L CA 0.410 54.936 54.840 -0.523 0.000 0.839 46 L CB 0.652 42.260 42.059 -0.751 0.000 1.133 46 L HN 0.875 nan 8.230 nan 0.000 0.453 47 L N 4.598 125.683 121.223 -0.230 0.000 2.435 47 L HA 0.332 4.671 4.340 -0.000 0.000 0.195 47 L C -0.028 176.894 176.870 0.085 0.000 1.072 47 L CA 0.115 54.909 54.840 -0.076 0.000 0.833 47 L CB 0.174 42.162 42.059 -0.118 0.000 1.081 47 L HN 0.438 nan 8.230 nan 0.000 0.485 48 I N -1.058 119.584 120.570 0.119 0.000 2.689 48 I HA 0.320 4.490 4.170 -0.000 0.000 0.299 48 I C -0.893 175.360 176.117 0.226 0.000 1.059 48 I CA -0.644 60.772 61.300 0.193 0.000 1.055 48 I CB 2.172 40.332 38.000 0.266 0.000 1.243 48 I HN -0.012 nan 8.210 nan 0.000 0.425 49 Y N 1.096 121.465 120.300 0.115 0.000 2.669 49 Y HA 0.615 5.165 4.550 -0.000 0.000 0.335 49 Y C 0.601 176.589 175.900 0.146 0.000 1.116 49 Y CA -1.987 56.187 58.100 0.123 0.000 1.081 49 Y CB 0.728 39.257 38.460 0.116 0.000 1.297 49 Y HN 0.427 nan 8.280 nan 0.000 0.484 50 S N 0.355 116.212 115.700 0.263 0.000 3.425 50 S HA -0.127 4.343 4.470 -0.000 0.000 0.377 50 S C 1.067 175.692 174.600 0.042 0.000 0.989 50 S CA 1.853 60.123 58.200 0.118 0.000 1.183 50 S CB -1.732 61.536 63.200 0.113 0.000 0.908 50 S HN 2.145 nan 8.310 nan 0.000 0.472 51 A N -1.496 121.361 122.820 0.061 0.000 3.275 51 A HA -0.360 3.960 4.320 -0.000 0.000 0.241 51 A C 1.783 179.490 177.584 0.204 0.000 0.607 51 A CA 2.583 54.728 52.037 0.180 0.000 1.181 51 A CB -2.393 16.777 19.000 0.285 0.000 1.304 51 A HN 1.966 nan 8.150 nan 0.000 0.682 52 S N -1.658 114.085 115.700 0.071 0.000 2.769 52 S HA 0.420 4.889 4.470 -0.000 0.000 0.258 52 S C 0.700 175.266 174.600 -0.056 0.000 1.080 52 S CA 1.123 59.343 58.200 0.033 0.000 0.943 52 S CB -0.500 62.719 63.200 0.032 0.000 0.893 52 S HN 2.186 nan 8.310 nan 0.000 0.490 53 S N 2.559 118.139 115.700 -0.200 0.000 2.565 53 S HA 0.623 5.093 4.470 -0.000 0.000 0.276 53 S C -0.483 173.937 174.600 -0.300 0.000 1.326 53 S CA -0.665 57.347 58.200 -0.313 0.000 1.045 53 S CB 0.803 63.684 63.200 -0.532 0.000 0.918 53 S HN 0.400 nan 8.310 nan 0.000 0.505 54 L N 3.403 124.566 121.223 -0.099 0.000 2.292 54 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 54 L C -0.476 176.514 176.870 0.200 0.000 1.065 54 L CA -0.726 54.149 54.840 0.059 0.000 0.806 54 L CB 0.557 42.657 42.059 0.068 0.000 1.175 54 L HN 0.811 nan 8.230 nan 0.000 0.431 55 Y N 3.259 123.670 120.300 0.184 0.000 2.379 55 Y HA 0.153 4.703 4.550 -0.000 0.000 0.337 55 Y C 0.790 176.762 175.900 0.120 0.000 1.238 55 Y CA 0.272 58.514 58.100 0.236 0.000 1.405 55 Y CB 0.897 39.441 38.460 0.139 0.000 1.310 55 Y HN 0.727 nan 8.280 nan 0.000 0.569 56 S N 3.404 118.726 115.700 -0.629 0.000 2.515 56 S HA 0.339 4.808 4.470 -0.000 0.000 0.285 56 S C 0.913 175.359 174.600 -0.256 0.000 1.265 56 S CA 0.849 58.798 58.200 -0.418 0.000 1.079 56 S CB -0.891 62.014 63.200 -0.493 0.000 0.877 56 S HN 1.484 nan 8.310 nan 0.000 0.493 57 G N 3.065 111.820 108.800 -0.075 0.000 2.176 57 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 57 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 57 G C 0.015 174.950 174.900 0.058 0.000 0.986 57 G CA -0.022 45.078 45.100 -0.001 0.000 0.643 57 G HN 0.968 nan 8.290 nan 0.000 0.522 58 V N 3.281 123.245 119.914 0.084 0.000 2.498 58 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 58 V C -0.924 175.258 176.094 0.147 0.000 1.048 58 V CA -1.302 61.061 62.300 0.106 0.000 0.967 58 V CB 1.218 33.103 31.823 0.103 0.000 0.988 58 V HN 0.257 nan 8.190 nan 0.000 0.473 59 P HA 0.084 nan 4.420 nan 0.000 0.270 59 P C 0.861 178.293 177.300 0.219 0.000 1.223 59 P CA -0.091 63.131 63.100 0.204 0.000 0.785 59 P CB 0.642 32.479 31.700 0.228 0.000 0.923 60 S N 2.183 117.950 115.700 0.111 0.000 2.447 60 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 60 S C 1.699 176.318 174.600 0.033 0.000 1.006 60 S CA 0.515 58.757 58.200 0.071 0.000 0.957 60 S CB -0.733 62.485 63.200 0.030 0.000 0.773 60 S HN 0.582 nan 8.310 nan 0.000 0.507 61 R N 0.407 120.890 120.500 -0.027 0.000 2.105 61 R HA -0.012 4.327 4.340 -0.000 0.000 0.239 61 R C -0.118 176.034 176.300 -0.248 0.000 1.135 61 R CA 0.692 56.686 56.100 -0.177 0.000 0.967 61 R CB -1.040 29.087 30.300 -0.289 0.000 0.861 61 R HN 0.417 nan 8.270 nan 0.000 0.442 62 F N 2.682 122.611 119.950 -0.034 0.000 2.543 62 F HA 0.108 4.635 4.527 -0.000 0.000 0.375 62 F C 0.383 176.146 175.800 -0.062 0.000 1.075 62 F CA 0.274 58.240 58.000 -0.056 0.000 1.225 62 F CB 1.011 40.010 39.000 -0.002 0.000 1.099 62 F HN 0.135 nan 8.300 nan 0.000 0.561 63 S N 1.599 117.324 115.700 0.042 0.000 2.649 63 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 63 S C -0.544 174.015 174.600 -0.069 0.000 1.176 63 S CA -0.943 57.252 58.200 -0.008 0.000 0.988 63 S CB 1.007 64.186 63.200 -0.035 0.000 1.071 63 S HN 0.899 nan 8.310 nan 0.000 0.478 64 G N 1.542 110.327 108.800 -0.025 0.000 2.425 64 G HA2 0.694 4.653 3.960 -0.000 0.000 0.302 64 G HA3 0.694 4.653 3.960 -0.000 0.000 0.302 64 G C -0.307 174.625 174.900 0.054 0.000 1.159 64 G CA -0.439 44.662 45.100 0.001 0.000 0.865 64 G HN 1.526 nan 8.290 nan 0.000 0.515 65 S N 0.263 116.026 115.700 0.105 0.000 2.625 65 S HA 0.788 5.258 4.470 -0.000 0.000 0.271 65 S C -0.835 173.848 174.600 0.137 0.000 1.161 65 S CA -1.080 57.173 58.200 0.088 0.000 0.820 65 S CB 2.461 65.673 63.200 0.019 0.000 1.137 65 S HN 0.856 nan 8.310 nan 0.000 0.470 66 R N -0.427 120.099 120.500 0.044 0.000 2.771 66 R HA 0.698 5.038 4.340 -0.000 0.000 0.274 66 R C -1.410 174.806 176.300 -0.140 0.000 0.987 66 R CA -0.429 55.621 56.100 -0.082 0.000 0.908 66 R CB 2.167 32.444 30.300 -0.038 0.000 1.213 66 R HN 0.754 nan 8.270 nan 0.000 0.468 67 S N 1.683 117.229 115.700 -0.257 0.000 2.472 67 S HA 0.272 4.742 4.470 -0.000 0.000 0.191 67 S C 0.228 174.698 174.600 -0.217 0.000 1.244 67 S CA 0.339 58.432 58.200 -0.178 0.000 1.227 67 S CB 0.328 63.457 63.200 -0.119 0.000 1.381 67 S HN 1.025 nan 8.310 nan 0.000 0.394 68 G N 1.820 110.480 108.800 -0.233 0.000 2.233 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.270 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.270 68 G C 0.656 175.439 174.900 -0.194 0.000 1.011 68 G CA 1.311 46.306 45.100 -0.175 0.000 0.762 68 G HN 1.655 nan 8.290 nan 0.000 0.511 69 T N -5.766 108.551 114.554 -0.396 0.000 5.072 69 T HA -0.079 4.270 4.350 -0.000 0.000 0.269 69 T C -0.205 174.294 174.700 -0.336 0.000 2.131 69 T CA 0.391 62.344 62.100 -0.245 0.000 3.484 69 T CB -0.296 68.539 68.868 -0.054 0.000 0.454 69 T HN 0.296 nan 8.240 nan 0.000 0.803 70 D N 2.232 122.415 120.400 -0.362 0.000 2.347 70 D HA 0.642 5.282 4.640 -0.000 0.000 0.235 70 D C -0.820 175.287 176.300 -0.321 0.000 1.149 70 D CA -0.107 53.781 54.000 -0.186 0.000 0.850 70 D CB 0.268 41.021 40.800 -0.078 0.000 1.061 70 D HN 0.332 nan 8.370 nan 0.000 0.487 71 F N 0.679 120.718 119.950 0.149 0.000 2.425 71 F HA 0.492 5.019 4.527 -0.000 0.000 0.331 71 F C 0.901 176.915 175.800 0.356 0.000 1.085 71 F CA -0.562 57.585 58.000 0.246 0.000 1.028 71 F CB 1.682 40.841 39.000 0.265 0.000 1.177 71 F HN -0.075 nan 8.300 nan 0.000 0.487 72 T N 3.661 118.487 114.554 0.452 0.000 3.066 72 T HA 0.279 4.628 4.350 -0.000 0.000 0.318 72 T C -0.824 173.751 174.700 -0.208 0.000 0.979 72 T CA -0.500 61.680 62.100 0.133 0.000 1.025 72 T CB 0.857 69.748 68.868 0.039 0.000 1.002 72 T HN 0.465 nan 8.240 nan 0.000 0.453 73 L N 3.542 124.280 121.223 -0.808 0.000 2.331 73 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 73 L C -0.442 176.119 176.870 -0.515 0.000 1.106 73 L CA 0.101 54.315 54.840 -1.044 0.000 0.824 73 L CB 0.816 41.807 42.059 -1.780 0.000 1.142 73 L HN 0.661 nan 8.230 nan 0.000 0.443 74 T N 5.849 120.195 114.554 -0.346 0.000 2.881 74 T HA 0.455 4.804 4.350 -0.000 0.000 0.291 74 T C -0.150 174.391 174.700 -0.265 0.000 0.990 74 T CA -0.303 61.644 62.100 -0.255 0.000 0.976 74 T CB 1.235 69.999 68.868 -0.175 0.000 0.970 74 T HN 0.356 nan 8.240 nan 0.000 0.438 75 I N 3.368 123.747 120.570 -0.318 0.000 2.291 75 I HA 0.145 4.314 4.170 -0.000 0.000 0.290 75 I C 1.681 177.616 176.117 -0.303 0.000 1.050 75 I CA -0.362 60.682 61.300 -0.426 0.000 1.245 75 I CB 1.287 38.986 38.000 -0.503 0.000 1.405 75 I HN 0.786 nan 8.210 nan 0.000 0.478 76 S N 2.781 118.319 115.700 -0.270 0.000 2.406 76 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 76 S C 1.079 175.585 174.600 -0.157 0.000 1.020 76 S CA 0.466 58.559 58.200 -0.178 0.000 0.965 76 S CB 0.113 63.229 63.200 -0.140 0.000 0.798 76 S HN 0.559 nan 8.310 nan 0.000 0.488 77 S N 0.732 116.321 115.700 -0.186 0.000 2.317 77 S HA 0.440 4.909 4.470 -0.000 0.000 0.144 77 S C -0.550 173.960 174.600 -0.150 0.000 1.660 77 S CA -0.821 57.296 58.200 -0.139 0.000 1.273 77 S CB -0.329 62.808 63.200 -0.106 0.000 1.330 77 S HN 0.471 nan 8.310 nan 0.000 0.395 78 L N 3.423 124.556 121.223 -0.149 0.000 2.593 78 L HA 0.190 4.530 4.340 -0.000 0.000 0.287 78 L C 0.007 176.835 176.870 -0.070 0.000 1.243 78 L CA 1.565 56.331 54.840 -0.124 0.000 0.890 78 L CB 0.376 42.383 42.059 -0.087 0.000 1.134 78 L HN 0.597 nan 8.230 nan 0.000 0.502 79 Q N 5.786 125.565 119.800 -0.034 0.000 2.421 79 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 79 Q C -1.947 174.078 176.000 0.042 0.000 1.085 79 Q CA -1.627 54.174 55.803 -0.002 0.000 0.807 79 Q CB 2.078 30.816 28.738 -0.001 0.000 1.405 79 Q HN 0.412 nan 8.270 nan 0.000 0.419 80 P HA -0.229 nan 4.420 nan 0.000 0.218 80 P C 0.684 178.043 177.300 0.099 0.000 1.146 80 P CA 1.524 64.645 63.100 0.035 0.000 0.813 80 P CB 0.262 31.954 31.700 -0.013 0.000 0.778 81 E N -0.473 119.790 120.200 0.105 0.000 2.494 81 E HA -0.062 4.287 4.350 -0.000 0.000 0.193 81 E C 0.332 177.049 176.600 0.195 0.000 1.074 81 E CA 0.384 56.870 56.400 0.142 0.000 0.867 81 E CB -0.591 29.172 29.700 0.105 0.000 0.924 81 E HN 0.219 nan 8.360 nan 0.000 0.502 82 D N 0.856 121.392 120.400 0.226 0.000 2.339 82 D HA -0.005 4.635 4.640 -0.000 0.000 0.217 82 D C 0.139 176.642 176.300 0.337 0.000 1.050 82 D CA -0.149 54.046 54.000 0.326 0.000 0.856 82 D CB -0.342 40.627 40.800 0.280 0.000 0.922 82 D HN 0.179 nan 8.370 nan 0.000 0.518 83 F N 2.446 122.485 119.950 0.148 0.000 2.539 83 F HA 0.246 4.773 4.527 -0.000 0.000 0.393 83 F C 0.061 175.919 175.800 0.098 0.000 1.032 83 F CA -0.532 57.541 58.000 0.121 0.000 1.120 83 F CB -0.082 38.947 39.000 0.049 0.000 1.014 83 F HN -0.037 nan 8.300 nan 0.000 0.546 84 A N 3.847 126.330 122.820 -0.562 0.000 2.483 84 A HA 0.608 4.927 4.320 -0.000 0.000 0.294 84 A C -0.859 176.448 177.584 -0.462 0.000 1.077 84 A CA -0.757 50.859 52.037 -0.700 0.000 0.633 84 A CB 0.669 19.290 19.000 -0.632 0.000 1.318 84 A HN 0.536 nan 8.150 nan 0.000 0.455 85 T N 1.134 115.396 114.554 -0.487 0.000 2.795 85 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 85 T C -1.377 173.003 174.700 -0.533 0.000 0.980 85 T CA 0.335 62.211 62.100 -0.374 0.000 1.012 85 T CB 0.224 68.888 68.868 -0.340 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.457 86 Y N 1.973 122.128 120.300 -0.242 0.000 2.328 86 Y HA 0.480 5.029 4.550 -0.000 0.000 0.337 86 Y C -0.541 175.315 175.900 -0.074 0.000 0.966 86 Y CA -1.046 57.039 58.100 -0.024 0.000 1.136 86 Y CB 0.976 39.516 38.460 0.134 0.000 1.170 86 Y HN 0.584 nan 8.280 nan 0.000 0.470 87 Y N 2.255 122.777 120.300 0.369 0.000 2.335 87 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 87 Y C 0.433 176.499 175.900 0.276 0.000 0.977 87 Y CA -1.441 56.824 58.100 0.274 0.000 1.114 87 Y CB 0.986 39.499 38.460 0.088 0.000 1.182 87 Y HN 0.736 nan 8.280 nan 0.000 0.463 88 c N 2.108 120.731 118.600 0.039 0.000 2.500 88 c HA 0.736 5.306 4.570 -0.000 0.000 0.367 88 c C -0.333 173.645 174.090 -0.186 0.000 1.283 88 c CA -0.562 55.372 56.329 -0.659 0.000 2.456 88 c CB 1.086 42.834 42.510 -1.269 0.000 2.457 88 c HN 0.891 nan 8.230 nan 0.000 0.632 89 Q N 1.256 120.839 119.800 -0.361 0.000 2.313 89 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 89 Q C -1.624 174.136 176.000 -0.400 0.000 0.944 89 Q CA -0.080 55.498 55.803 -0.374 0.000 0.881 89 Q CB 1.862 30.322 28.738 -0.463 0.000 1.375 89 Q HN 0.974 nan 8.270 nan 0.000 0.422 90 Q N 4.301 123.884 119.800 -0.363 0.000 2.245 90 Q HA 0.317 4.656 4.340 -0.000 0.000 0.256 90 Q C -1.276 174.622 176.000 -0.169 0.000 0.942 90 Q CA -0.070 55.496 55.803 -0.394 0.000 0.896 90 Q CB 0.990 29.537 28.738 -0.318 0.000 1.272 90 Q HN 0.709 nan 8.270 nan 0.000 0.442 91 Y N 0.593 120.833 120.300 -0.100 0.000 3.262 91 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 91 Y C 0.213 176.121 175.900 0.014 0.000 1.322 91 Y CA -0.394 57.705 58.100 -0.003 0.000 0.880 91 Y CB -0.524 37.957 38.460 0.035 0.000 1.117 91 Y HN 0.788 nan 8.280 nan 0.000 0.850 92 S N -0.793 115.062 115.700 0.259 0.000 3.131 92 S HA -0.273 4.197 4.470 -0.000 0.000 0.767 92 S C -1.033 173.675 174.600 0.180 0.000 0.744 92 S CA -0.450 57.857 58.200 0.179 0.000 1.466 92 S CB -2.354 60.890 63.200 0.074 0.000 1.035 92 S HN 0.837 nan 8.310 nan 0.000 0.730 93 Y N 5.354 125.708 120.300 0.089 0.000 2.465 93 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 93 Y C 0.997 176.918 175.900 0.034 0.000 1.102 93 Y CA 0.191 58.329 58.100 0.063 0.000 1.358 93 Y CB 0.226 38.716 38.460 0.050 0.000 1.213 93 Y HN 0.740 nan 8.280 nan 0.000 0.525 94 Y N 6.124 126.207 120.300 -0.362 0.000 3.397 94 Y HA -0.311 4.239 4.550 -0.000 0.000 0.365 94 Y C -0.729 174.858 175.900 -0.522 0.000 1.194 94 Y CA 0.178 58.028 58.100 -0.416 0.000 1.476 94 Y CB -0.014 38.252 38.460 -0.324 0.000 1.110 94 Y HN 0.612 nan 8.280 nan 0.000 0.630 95 P HA -0.043 nan 4.420 nan 0.000 0.220 95 P C -0.523 176.832 177.300 0.093 0.000 1.152 95 P CA 1.466 64.508 63.100 -0.096 0.000 0.812 95 P CB 0.146 31.878 31.700 0.054 0.000 0.792 96 F N -2.321 117.587 119.950 -0.070 0.000 2.713 96 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 96 F C -1.668 173.982 175.800 -0.250 0.000 1.141 96 F CA -1.111 56.800 58.000 -0.148 0.000 0.939 96 F CB 0.725 39.596 39.000 -0.217 0.000 1.325 96 F HN -0.312 nan 8.300 nan 0.000 0.453 97 T N -0.009 114.540 114.554 -0.008 0.000 2.971 97 T HA 0.622 4.971 4.350 -0.000 0.000 0.304 97 T C -1.159 173.455 174.700 -0.144 0.000 1.038 97 T CA -0.474 61.570 62.100 -0.092 0.000 1.007 97 T CB 1.436 70.248 68.868 -0.093 0.000 1.055 97 T HN 0.575 nan 8.240 nan 0.000 0.451 98 F N 0.983 120.946 119.950 0.021 0.000 2.370 98 F HA 0.650 5.176 4.527 -0.000 0.000 0.319 98 F C 1.508 177.300 175.800 -0.014 0.000 1.129 98 F CA -0.224 57.753 58.000 -0.038 0.000 1.109 98 F CB 0.906 39.837 39.000 -0.116 0.000 1.262 98 F HN 0.878 nan 8.300 nan 0.000 0.534 99 G N 0.043 109.004 108.800 0.269 0.000 2.528 99 G HA2 0.253 4.213 3.960 -0.000 0.000 0.289 99 G HA3 0.253 4.213 3.960 -0.000 0.000 0.289 99 G C -0.004 175.064 174.900 0.281 0.000 1.192 99 G CA -0.472 44.749 45.100 0.202 0.000 0.921 99 G HN 0.736 nan 8.290 nan 0.000 0.512 100 Q N -0.421 119.498 119.800 0.199 0.000 2.369 100 Q HA 0.270 4.609 4.340 -0.000 0.000 0.206 100 Q C 1.247 177.376 176.000 0.214 0.000 0.963 100 Q CA 0.776 56.693 55.803 0.189 0.000 0.894 100 Q CB 0.115 28.924 28.738 0.117 0.000 0.965 100 Q HN 1.051 nan 8.270 nan 0.000 0.475 101 G N -0.064 108.817 108.800 0.136 0.000 2.663 101 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 101 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 101 G C -0.716 174.118 174.900 -0.110 0.000 1.246 101 G CA -0.657 44.320 45.100 -0.204 0.000 0.795 101 G HN -0.003 nan 8.290 nan 0.000 0.627 102 T N 1.742 116.216 114.554 -0.133 0.000 2.965 102 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 102 T C -0.011 174.715 174.700 0.043 0.000 0.991 102 T CA -0.742 61.369 62.100 0.019 0.000 1.001 102 T CB 1.365 70.301 68.868 0.113 0.000 0.984 102 T HN 0.638 nan 8.240 nan 0.000 0.446 103 K N 2.424 122.848 120.400 0.040 0.000 2.310 103 K HA 0.443 4.762 4.320 -0.000 0.000 0.290 103 K C -0.369 176.325 176.600 0.155 0.000 1.077 103 K CA -0.414 55.918 56.287 0.076 0.000 0.922 103 K CB 0.698 33.251 32.500 0.088 0.000 1.057 103 K HN 0.322 nan 8.250 nan 0.000 0.479 104 V N 4.464 124.509 119.914 0.218 0.000 2.383 104 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 104 V C 0.334 176.621 176.094 0.322 0.000 1.036 104 V CA -0.557 61.879 62.300 0.226 0.000 0.889 104 V CB 0.952 32.899 31.823 0.207 0.000 0.985 104 V HN 0.697 nan 8.190 nan 0.000 0.459 105 E N 3.953 124.323 120.200 0.284 0.000 2.254 105 E HA 0.528 4.878 4.350 -0.000 0.000 0.261 105 E C -0.929 175.796 176.600 0.208 0.000 1.051 105 E CA -0.796 55.794 56.400 0.317 0.000 0.902 105 E CB 2.337 32.195 29.700 0.264 0.000 1.168 105 E HN 0.327 nan 8.360 nan 0.000 0.423 106 I N 1.318 121.971 120.570 0.139 0.000 2.412 106 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 106 I C 0.284 176.412 176.117 0.018 0.000 0.987 106 I CA -0.564 60.762 61.300 0.043 0.000 1.180 106 I CB 1.133 39.110 38.000 -0.038 0.000 1.340 106 I HN 0.177 nan 8.210 nan 0.000 0.455 107 K N 5.788 126.172 120.400 -0.026 0.000 2.213 107 K HA 0.576 4.896 4.320 -0.000 0.000 0.270 107 K C -0.312 176.129 176.600 -0.265 0.000 1.002 107 K CA -0.596 55.645 56.287 -0.078 0.000 0.868 107 K CB 2.155 34.673 32.500 0.030 0.000 1.093 107 K HN 0.639 nan 8.250 nan 0.000 0.454 108 R N -0.494 119.655 120.500 -0.586 0.000 2.906 108 R HA 0.348 4.687 4.340 -0.000 0.000 0.258 108 R C -0.625 175.471 176.300 -0.341 0.000 1.156 108 R CA -0.849 54.976 56.100 -0.459 0.000 0.996 108 R CB -0.113 29.886 30.300 -0.501 0.000 1.259 108 R HN 0.492 nan 8.270 nan 0.000 0.462 109 T N -1.015 113.436 114.554 -0.172 0.000 2.900 109 T HA 0.277 4.627 4.350 -0.000 0.000 0.307 109 T C 0.466 175.201 174.700 0.057 0.000 1.065 109 T CA -0.767 61.311 62.100 -0.037 0.000 1.105 109 T CB 0.681 69.539 68.868 -0.017 0.000 0.979 109 T HN 0.346 nan 8.240 nan 0.000 0.544 110 V N 2.099 122.092 119.914 0.132 0.000 2.599 110 V HA 0.460 4.579 4.120 -0.000 0.000 0.300 110 V C 0.761 176.971 176.094 0.193 0.000 1.034 110 V CA 0.120 62.547 62.300 0.213 0.000 1.115 110 V CB -0.276 31.619 31.823 0.121 0.000 0.934 110 V HN 1.248 nan 8.190 nan 0.000 0.485 111 A N 4.649 127.645 122.820 0.294 0.000 2.374 111 A HA 0.873 5.193 4.320 -0.000 0.000 0.305 111 A C -0.146 177.648 177.584 0.351 0.000 1.053 111 A CA -0.279 51.912 52.037 0.256 0.000 0.726 111 A CB 1.542 20.672 19.000 0.217 0.000 1.229 111 A HN 1.248 nan 8.150 nan 0.000 0.431 112 A N 3.570 126.543 122.820 0.255 0.000 2.310 112 A HA 0.818 5.138 4.320 -0.000 0.000 0.299 112 A C -2.454 175.238 177.584 0.181 0.000 1.147 112 A CA -1.636 50.556 52.037 0.257 0.000 0.818 112 A CB 0.011 19.103 19.000 0.152 0.000 1.096 112 A HN 0.603 nan 8.150 nan 0.000 0.495 113 P HA 0.189 nan 4.420 nan 0.000 0.275 113 P C -0.479 176.830 177.300 0.015 0.000 1.227 113 P CA -0.076 63.056 63.100 0.054 0.000 0.781 113 P CB 0.946 32.512 31.700 -0.224 0.000 0.906 114 S N 1.358 117.100 115.700 0.069 0.000 2.499 114 S HA 0.267 4.737 4.470 -0.000 0.000 0.275 114 S C 0.294 174.829 174.600 -0.109 0.000 1.257 114 S CA -0.513 57.667 58.200 -0.032 0.000 1.050 114 S CB 0.268 63.542 63.200 0.124 0.000 0.937 114 S HN 0.206 nan 8.310 nan 0.000 0.490 115 V N 4.869 124.563 119.914 -0.366 0.000 2.483 115 V HA 0.598 4.717 4.120 -0.000 0.000 0.295 115 V C -0.681 175.042 176.094 -0.618 0.000 1.035 115 V CA -0.494 61.624 62.300 -0.304 0.000 0.896 115 V CB 0.749 32.433 31.823 -0.232 0.000 0.986 115 V HN 0.762 nan 8.190 nan 0.000 0.447 116 F N 4.031 123.941 119.950 -0.067 0.000 2.588 116 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 116 F C -0.271 175.409 175.800 -0.200 0.000 1.069 116 F CA -0.704 57.194 58.000 -0.171 0.000 0.931 116 F CB 2.106 40.991 39.000 -0.192 0.000 1.260 116 F HN 0.307 nan 8.300 nan 0.000 0.465 117 I N 1.690 122.159 120.570 -0.168 0.000 2.582 117 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 117 I C -1.865 174.026 176.117 -0.377 0.000 1.066 117 I CA -0.606 60.644 61.300 -0.082 0.000 1.053 117 I CB 1.577 39.647 38.000 0.117 0.000 1.241 117 I HN 0.445 nan 8.210 nan 0.000 0.421 118 F N 8.051 128.041 119.950 0.067 0.000 2.477 118 F HA 0.567 5.094 4.527 -0.000 0.000 0.335 118 F C -2.172 173.489 175.800 -0.231 0.000 1.130 118 F CA -2.009 55.940 58.000 -0.085 0.000 0.948 118 F CB 1.492 40.474 39.000 -0.030 0.000 1.154 118 F HN 0.231 nan 8.300 nan 0.000 0.439 119 P HA 0.278 nan 4.420 nan 0.000 0.276 119 P C -2.729 174.460 177.300 -0.185 0.000 1.252 119 P CA -1.734 61.066 63.100 -0.500 0.000 0.802 119 P CB 0.294 31.546 31.700 -0.747 0.000 1.035 120 P HA 0.077 nan 4.420 nan 0.000 0.271 120 P C 0.197 177.413 177.300 -0.140 0.000 1.218 120 P CA 0.076 63.039 63.100 -0.229 0.000 0.780 120 P CB 0.202 31.627 31.700 -0.458 0.000 0.901 121 S N 0.943 116.577 115.700 -0.110 0.000 2.564 121 S HA 0.028 4.498 4.470 -0.000 0.000 0.278 121 S C 0.886 175.454 174.600 -0.053 0.000 1.333 121 S CA -0.196 57.964 58.200 -0.067 0.000 1.048 121 S CB -0.058 63.105 63.200 -0.062 0.000 0.900 121 S HN 0.288 nan 8.310 nan 0.000 0.505 122 D N 2.272 122.660 120.400 -0.021 0.000 2.178 122 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 122 D C 1.755 178.048 176.300 -0.012 0.000 0.980 122 D CA 1.281 55.280 54.000 -0.002 0.000 0.842 122 D CB 0.002 40.810 40.800 0.014 0.000 0.948 122 D HN 0.805 nan 8.370 nan 0.000 0.472 123 E N 0.101 120.288 120.200 -0.021 0.000 2.150 123 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 123 E C 1.908 178.488 176.600 -0.033 0.000 0.985 123 E CA 0.659 57.045 56.400 -0.023 0.000 0.814 123 E CB 0.093 29.778 29.700 -0.025 0.000 0.752 123 E HN 0.303 nan 8.360 nan 0.000 0.466 124 Q N -0.069 119.701 119.800 -0.049 0.000 2.123 124 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 124 Q C 2.082 178.046 176.000 -0.060 0.000 0.966 124 Q CA 0.673 56.438 55.803 -0.064 0.000 0.845 124 Q CB 0.123 28.805 28.738 -0.094 0.000 0.907 124 Q HN 0.236 nan 8.270 nan 0.000 0.439 125 L N 1.268 122.457 121.223 -0.056 0.000 2.191 125 L HA -0.196 4.143 4.340 -0.000 0.000 0.212 125 L C 2.198 179.064 176.870 -0.006 0.000 1.103 125 L CA 1.580 56.402 54.840 -0.030 0.000 0.769 125 L CB -0.530 41.532 42.059 0.005 0.000 0.908 125 L HN 0.105 nan 8.230 nan 0.000 0.438 126 K N -0.475 119.921 120.400 -0.007 0.000 2.063 126 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 126 K C 2.169 178.766 176.600 -0.006 0.000 1.048 126 K CA 1.679 57.965 56.287 -0.002 0.000 0.928 126 K CB -0.573 31.924 32.500 -0.004 0.000 0.713 126 K HN 0.526 nan 8.250 nan 0.000 0.442 127 S N -0.817 114.874 115.700 -0.015 0.000 2.481 127 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 127 S C 1.459 176.051 174.600 -0.013 0.000 0.996 127 S CA 1.060 59.251 58.200 -0.016 0.000 0.942 127 S CB 0.121 63.307 63.200 -0.024 0.000 0.768 127 S HN 0.460 nan 8.310 nan 0.000 0.520 128 G N 0.488 109.280 108.800 -0.013 0.000 2.184 128 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.206 128 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.206 128 G C 0.173 175.065 174.900 -0.013 0.000 0.995 128 G CA 0.099 45.196 45.100 -0.005 0.000 0.651 128 G HN 1.166 nan 8.290 nan 0.000 0.511 129 T N -1.922 112.610 114.554 -0.036 0.000 2.949 129 T HA 0.915 5.265 4.350 -0.000 0.000 0.287 129 T C -0.248 174.382 174.700 -0.116 0.000 1.034 129 T CA 0.072 62.136 62.100 -0.059 0.000 1.018 129 T CB 2.524 71.355 68.868 -0.061 0.000 1.135 129 T HN 1.840 nan 8.240 nan 0.000 0.532 130 A N 1.001 123.722 122.820 -0.164 0.000 2.442 130 A HA 0.665 4.985 4.320 -0.000 0.000 0.284 130 A C -0.455 176.955 177.584 -0.290 0.000 1.058 130 A CA -0.768 51.074 52.037 -0.325 0.000 0.738 130 A CB 1.318 19.992 19.000 -0.544 0.000 1.242 130 A HN 0.713 nan 8.150 nan 0.000 0.421 131 S N 1.257 116.798 115.700 -0.265 0.000 2.530 131 S HA 0.561 5.031 4.470 -0.000 0.000 0.322 131 S C -0.166 174.316 174.600 -0.197 0.000 1.085 131 S CA -0.445 57.632 58.200 -0.204 0.000 1.096 131 S CB 1.267 64.388 63.200 -0.132 0.000 0.988 131 S HN 0.651 nan 8.310 nan 0.000 0.466 132 V N 3.864 123.649 119.914 -0.215 0.000 2.481 132 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 132 V C -0.247 175.897 176.094 0.084 0.000 1.042 132 V CA -0.664 61.586 62.300 -0.084 0.000 0.928 132 V CB 1.587 33.320 31.823 -0.151 0.000 0.986 132 V HN 0.633 nan 8.190 nan 0.000 0.462 133 V N 3.334 123.447 119.914 0.330 0.000 2.444 133 V HA 0.336 4.455 4.120 -0.000 0.000 0.294 133 V C -0.208 176.248 176.094 0.603 0.000 1.022 133 V CA -0.494 62.067 62.300 0.436 0.000 0.850 133 V CB 1.578 33.563 31.823 0.270 0.000 0.992 133 V HN 1.018 nan 8.190 nan 0.000 0.426 134 c N 7.361 126.310 118.600 0.581 0.000 2.295 134 c HA 0.648 5.218 4.570 -0.000 0.000 0.331 134 c C -0.278 173.952 174.090 0.234 0.000 1.280 134 c CA -0.521 55.956 56.329 0.248 0.000 1.746 134 c CB 0.069 42.443 42.510 -0.228 0.000 2.328 134 c HN 0.887 nan 8.230 nan 0.000 0.521 135 L N 7.372 128.756 121.223 0.269 0.000 2.305 135 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 135 L C -1.365 175.646 176.870 0.235 0.000 1.013 135 L CA -0.326 54.692 54.840 0.296 0.000 0.819 135 L CB 1.309 43.638 42.059 0.451 0.000 1.227 135 L HN 0.636 nan 8.230 nan 0.000 0.417 136 L N 5.501 126.827 121.223 0.171 0.000 2.296 136 L HA 0.481 4.820 4.340 -0.000 0.000 0.286 136 L C -0.167 176.898 176.870 0.326 0.000 1.023 136 L CA -0.033 54.881 54.840 0.124 0.000 0.812 136 L CB 1.360 43.334 42.059 -0.142 0.000 1.223 136 L HN 0.559 nan 8.230 nan 0.000 0.421 137 N N 2.146 121.053 118.700 0.345 0.000 2.314 137 N HA 0.358 5.098 4.740 -0.000 0.000 0.294 137 N C -0.938 174.768 175.510 0.328 0.000 1.029 137 N CA -0.675 52.574 53.050 0.333 0.000 0.845 137 N CB 1.022 39.700 38.487 0.320 0.000 1.321 137 N HN 0.513 nan 8.380 nan 0.000 0.481 138 N N 1.173 120.000 118.700 0.212 0.000 2.614 138 N HA -0.224 4.515 4.740 -0.000 0.000 0.276 138 N C -1.535 174.095 175.510 0.200 0.000 1.119 138 N CA 0.903 54.020 53.050 0.112 0.000 0.742 138 N CB -1.321 37.224 38.487 0.097 0.000 0.900 138 N HN 0.446 nan 8.380 nan 0.000 0.549 139 F N -1.233 118.776 119.950 0.098 0.000 2.588 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 139 F C -0.847 175.123 175.800 0.283 0.000 1.069 139 F CA -1.411 56.660 58.000 0.118 0.000 0.931 139 F CB 1.353 40.289 39.000 -0.106 0.000 1.260 139 F HN 0.026 nan 8.300 nan 0.000 0.465 140 Y N 2.724 123.257 120.300 0.387 0.000 2.492 140 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 140 Y C -2.979 173.206 175.900 0.474 0.000 0.997 140 Y CA -2.458 55.858 58.100 0.359 0.000 1.025 140 Y CB 2.792 41.350 38.460 0.163 0.000 1.263 140 Y HN 0.474 nan 8.280 nan 0.000 0.454 141 P HA 0.309 nan 4.420 nan 0.000 0.293 141 P C 0.034 177.277 177.300 -0.095 0.000 1.304 141 P CA -0.294 62.319 63.100 -0.811 0.000 0.767 141 P CB 0.913 32.194 31.700 -0.698 0.000 1.247 142 R N -0.038 120.218 120.500 -0.408 0.000 2.096 142 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 142 R C 0.116 176.404 176.300 -0.019 0.000 1.127 142 R CA 1.255 57.057 56.100 -0.497 0.000 0.968 142 R CB -0.618 29.063 30.300 -1.032 0.000 0.861 142 R HN 0.382 nan 8.270 nan 0.000 0.440 143 E N 0.866 121.041 120.200 -0.042 0.000 2.175 143 E HA 0.076 4.426 4.350 -0.000 0.000 0.247 143 E C -1.141 175.526 176.600 0.112 0.000 1.259 143 E CA 0.592 56.998 56.400 0.011 0.000 0.969 143 E CB 0.759 30.444 29.700 -0.026 0.000 1.051 143 E HN 0.400 nan 8.360 nan 0.000 0.448 144 A N 3.743 126.596 122.820 0.054 0.000 2.449 144 A HA 0.594 4.913 4.320 -0.000 0.000 0.302 144 A C -0.799 176.747 177.584 -0.063 0.000 1.048 144 A CA -0.898 51.127 52.037 -0.020 0.000 0.708 144 A CB 1.368 20.153 19.000 -0.358 0.000 1.274 144 A HN 0.347 nan 8.150 nan 0.000 0.410 145 K N 2.125 122.484 120.400 -0.068 0.000 2.339 145 K HA 0.612 4.932 4.320 -0.000 0.000 0.264 145 K C -1.473 175.064 176.600 -0.105 0.000 0.986 145 K CA -0.348 55.900 56.287 -0.064 0.000 0.866 145 K CB 1.268 33.744 32.500 -0.040 0.000 1.103 145 K HN 0.466 nan 8.250 nan 0.000 0.441 146 V N 4.035 123.883 119.914 -0.110 0.000 2.483 146 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 146 V C -0.551 175.457 176.094 -0.143 0.000 1.035 146 V CA -0.755 61.440 62.300 -0.174 0.000 0.896 146 V CB 1.424 33.124 31.823 -0.206 0.000 0.986 146 V HN 0.807 nan 8.190 nan 0.000 0.447 147 Q N 2.521 122.203 119.800 -0.196 0.000 2.305 147 Q HA 0.441 4.780 4.340 -0.000 0.000 0.271 147 Q C -1.852 174.064 176.000 -0.140 0.000 1.046 147 Q CA -0.508 55.239 55.803 -0.094 0.000 0.798 147 Q CB 1.985 30.701 28.738 -0.038 0.000 1.286 147 Q HN 0.730 nan 8.270 nan 0.000 0.435 148 W N 2.548 123.859 121.300 0.019 0.000 2.381 148 W HA 0.493 5.153 4.660 -0.000 0.000 0.329 148 W C -0.263 176.259 176.519 0.005 0.000 1.157 148 W CA -0.333 57.032 57.345 0.033 0.000 1.240 148 W CB 1.196 30.693 29.460 0.061 0.000 1.199 148 W HN 0.341 nan 8.180 nan 0.000 0.579 149 K N 1.835 122.402 120.400 0.278 0.000 2.579 149 K HA 0.414 4.734 4.320 -0.000 0.000 0.250 149 K C -1.423 175.197 176.600 0.034 0.000 0.952 149 K CA -0.517 55.832 56.287 0.103 0.000 0.857 149 K CB 1.555 34.071 32.500 0.026 0.000 1.123 149 K HN 0.191 nan 8.250 nan 0.000 0.433 150 V N 4.004 123.866 119.914 -0.088 0.000 2.318 150 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 150 V C -0.258 175.626 176.094 -0.350 0.000 1.030 150 V CA -0.686 61.401 62.300 -0.355 0.000 0.844 150 V CB 0.906 32.459 31.823 -0.451 0.000 1.015 150 V HN 0.861 nan 8.190 nan 0.000 0.460 151 D N 4.430 124.643 120.400 -0.311 0.000 2.697 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.238 151 D C 0.675 176.904 176.300 -0.119 0.000 1.152 151 D CA 0.992 54.881 54.000 -0.185 0.000 0.666 151 D CB -0.870 39.854 40.800 -0.127 0.000 1.037 151 D HN 0.969 nan 8.370 nan 0.000 0.423 152 N N -2.281 116.360 118.700 -0.099 0.000 2.708 152 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 152 N C -0.301 175.177 175.510 -0.054 0.000 1.097 152 N CA 1.309 54.322 53.050 -0.062 0.000 0.710 152 N CB -0.775 37.682 38.487 -0.049 0.000 1.032 152 N HN 0.589 nan 8.380 nan 0.000 0.551 153 A N 0.127 122.905 122.820 -0.070 0.000 2.318 153 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 153 A C 0.676 178.245 177.584 -0.024 0.000 1.159 153 A CA -0.973 51.031 52.037 -0.055 0.000 0.799 153 A CB 0.691 19.638 19.000 -0.088 0.000 1.194 153 A HN 0.418 nan 8.150 nan 0.000 0.479 154 L N 0.335 121.557 121.223 -0.001 0.000 2.461 154 L HA 0.425 4.765 4.340 -0.000 0.000 0.259 154 L C -0.219 176.675 176.870 0.040 0.000 1.248 154 L CA -0.293 54.565 54.840 0.030 0.000 0.823 154 L CB 0.239 42.312 42.059 0.024 0.000 1.111 154 L HN 0.586 nan 8.230 nan 0.000 0.516 155 Q N 0.382 120.228 119.800 0.076 0.000 2.451 155 Q HA 0.562 4.901 4.340 -0.000 0.000 0.281 155 Q C -1.438 174.602 176.000 0.067 0.000 1.099 155 Q CA -0.675 55.172 55.803 0.073 0.000 0.806 155 Q CB 2.311 31.120 28.738 0.119 0.000 1.419 155 Q HN 0.864 nan 8.270 nan 0.000 0.427 156 S N -0.792 114.935 115.700 0.045 0.000 2.557 156 S HA 0.526 4.996 4.470 -0.000 0.000 0.291 156 S C 0.502 175.122 174.600 0.033 0.000 1.116 156 S CA -0.393 57.830 58.200 0.038 0.000 0.992 156 S CB 1.610 64.825 63.200 0.025 0.000 1.028 156 S HN 0.888 nan 8.310 nan 0.000 0.484 157 G N 2.673 111.496 108.800 0.039 0.000 2.483 157 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.309 157 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.309 157 G C 0.272 175.183 174.900 0.018 0.000 0.908 157 G CA 1.117 46.236 45.100 0.031 0.000 0.943 157 G HN 1.000 nan 8.290 nan 0.000 0.511 158 N N -1.752 116.954 118.700 0.010 0.000 2.291 158 N HA 0.340 5.080 4.740 -0.000 0.000 0.244 158 N C 0.148 175.627 175.510 -0.051 0.000 1.216 158 N CA 0.037 53.075 53.050 -0.020 0.000 0.879 158 N CB 0.858 39.327 38.487 -0.030 0.000 1.167 158 N HN 0.412 nan 8.380 nan 0.000 0.515 159 S N -0.477 115.221 115.700 -0.004 0.000 2.536 159 S HA 0.379 4.849 4.470 -0.000 0.000 0.271 159 S C -1.322 173.326 174.600 0.080 0.000 1.134 159 S CA -0.810 57.401 58.200 0.018 0.000 0.897 159 S CB 2.267 65.516 63.200 0.082 0.000 1.094 159 S HN 0.189 nan 8.310 nan 0.000 0.473 160 Q N 0.868 120.721 119.800 0.088 0.000 2.375 160 Q HA 0.482 4.822 4.340 -0.000 0.000 0.271 160 Q C -1.160 174.908 176.000 0.113 0.000 1.074 160 Q CA -0.661 55.193 55.803 0.085 0.000 0.808 160 Q CB 2.668 31.436 28.738 0.052 0.000 1.327 160 Q HN 0.739 nan 8.270 nan 0.000 0.441 161 E N 0.742 121.001 120.200 0.098 0.000 2.191 161 E HA 0.466 4.816 4.350 -0.000 0.000 0.274 161 E C -1.176 175.472 176.600 0.080 0.000 0.948 161 E CA -0.405 56.054 56.400 0.100 0.000 0.802 161 E CB 2.106 31.858 29.700 0.086 0.000 1.137 161 E HN 0.247 nan 8.360 nan 0.000 0.397 162 S N 1.760 117.512 115.700 0.086 0.000 2.532 162 S HA 0.479 4.949 4.470 -0.000 0.000 0.299 162 S C -1.160 173.493 174.600 0.089 0.000 1.105 162 S CA -0.661 57.583 58.200 0.075 0.000 1.018 162 S CB 1.076 64.314 63.200 0.065 0.000 1.021 162 S HN 0.243 nan 8.310 nan 0.000 0.483 163 V N 4.088 124.050 119.914 0.080 0.000 2.448 163 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 163 V C 0.598 176.750 176.094 0.096 0.000 1.025 163 V CA -0.823 61.533 62.300 0.092 0.000 0.859 163 V CB 1.518 33.373 31.823 0.053 0.000 0.988 163 V HN 0.912 nan 8.190 nan 0.000 0.431 164 T N 3.564 118.180 114.554 0.104 0.000 2.908 164 T HA 0.071 4.421 4.350 -0.000 0.000 0.325 164 T C 0.182 174.965 174.700 0.138 0.000 1.092 164 T CA 0.444 62.599 62.100 0.093 0.000 1.125 164 T CB 0.472 69.373 68.868 0.055 0.000 1.016 164 T HN 0.809 nan 8.240 nan 0.000 0.550 165 E N 1.296 121.561 120.200 0.109 0.000 2.313 165 E HA 0.157 4.507 4.350 -0.000 0.000 0.272 165 E C -0.012 176.517 176.600 -0.118 0.000 1.038 165 E CA -0.369 56.108 56.400 0.128 0.000 0.863 165 E CB 0.683 30.522 29.700 0.231 0.000 1.060 165 E HN 0.503 nan 8.360 nan 0.000 0.402 166 Q N 2.259 121.757 119.800 -0.502 0.000 2.304 166 Q HA -0.114 4.225 4.340 -0.000 0.000 0.315 166 Q C -0.682 174.901 176.000 -0.694 0.000 1.075 166 Q CA 0.319 55.502 55.803 -1.034 0.000 0.988 166 Q CB 0.399 28.251 28.738 -1.477 0.000 1.146 166 Q HN 0.521 nan 8.270 nan 0.000 0.383 167 D N 0.968 121.079 120.400 -0.483 0.000 2.399 167 D HA -0.022 4.618 4.640 -0.000 0.000 0.241 167 D C 0.740 176.949 176.300 -0.152 0.000 1.133 167 D CA 0.590 54.451 54.000 -0.231 0.000 0.890 167 D CB 0.931 41.618 40.800 -0.189 0.000 1.201 167 D HN 0.565 nan 8.370 nan 0.000 0.432 168 S N 2.635 118.321 115.700 -0.024 0.000 2.436 168 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 168 S C 1.448 176.053 174.600 0.009 0.000 1.014 168 S CA 0.456 58.684 58.200 0.046 0.000 0.950 168 S CB 0.055 63.306 63.200 0.084 0.000 0.784 168 S HN 0.423 nan 8.310 nan 0.000 0.504 169 K N 1.445 121.832 120.400 -0.020 0.000 2.054 169 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 169 K C 1.592 178.162 176.600 -0.049 0.000 1.031 169 K CA 1.441 57.714 56.287 -0.023 0.000 0.952 169 K CB -0.233 32.256 32.500 -0.018 0.000 0.775 169 K HN 0.513 nan 8.250 nan 0.000 0.447 170 D N -0.899 119.458 120.400 -0.072 0.000 2.360 170 D HA 0.034 4.674 4.640 -0.000 0.000 0.210 170 D C 0.026 176.237 176.300 -0.149 0.000 1.047 170 D CA 0.156 54.103 54.000 -0.090 0.000 0.854 170 D CB 0.483 41.243 40.800 -0.066 0.000 0.936 170 D HN -0.020 nan 8.370 nan 0.000 0.514 171 S N -1.044 114.539 115.700 -0.194 0.000 3.490 171 S HA -0.182 4.288 4.470 -0.000 0.000 0.301 171 S C 0.551 174.924 174.600 -0.378 0.000 1.233 171 S CA 0.913 58.931 58.200 -0.304 0.000 0.914 171 S CB -2.704 60.336 63.200 -0.266 0.000 1.047 171 S HN 0.848 nan 8.310 nan 0.000 0.602 172 T N -1.032 113.336 114.554 -0.309 0.000 2.847 172 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 172 T C -0.095 174.278 174.700 -0.545 0.000 0.984 172 T CA -0.463 61.468 62.100 -0.281 0.000 0.988 172 T CB 0.810 69.603 68.868 -0.124 0.000 1.040 172 T HN 0.214 nan 8.240 nan 0.000 0.528 173 Y N -0.722 119.312 120.300 -0.443 0.000 2.567 173 Y HA 0.643 5.192 4.550 -0.000 0.000 0.333 173 Y C 0.609 176.084 175.900 -0.709 0.000 1.106 173 Y CA -0.862 56.865 58.100 -0.622 0.000 1.157 173 Y CB 2.447 40.392 38.460 -0.857 0.000 1.277 173 Y HN 0.778 nan 8.280 nan 0.000 0.490 174 S N 1.401 117.006 115.700 -0.159 0.000 2.595 174 S HA 0.758 5.227 4.470 -0.000 0.000 0.281 174 S C -1.802 172.946 174.600 0.247 0.000 1.117 174 S CA -0.826 57.438 58.200 0.107 0.000 0.873 174 S CB 2.168 65.430 63.200 0.103 0.000 1.108 174 S HN 0.569 nan 8.310 nan 0.000 0.477 175 L N 1.970 123.412 121.223 0.365 0.000 2.513 175 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 175 L C -1.123 175.863 176.870 0.193 0.000 0.945 175 L CA -0.201 54.805 54.840 0.276 0.000 0.848 175 L CB 1.981 44.248 42.059 0.346 0.000 1.334 175 L HN 0.800 nan 8.230 nan 0.000 0.407 176 S N 2.402 118.194 115.700 0.153 0.000 2.473 176 S HA 0.675 5.145 4.470 -0.000 0.000 0.307 176 S C -0.770 173.928 174.600 0.164 0.000 1.094 176 S CA -0.518 57.775 58.200 0.155 0.000 1.070 176 S CB 1.849 65.125 63.200 0.126 0.000 1.019 176 S HN 0.608 nan 8.310 nan 0.000 0.480 177 S N 2.272 118.103 115.700 0.218 0.000 2.449 177 S HA 0.654 5.124 4.470 -0.000 0.000 0.310 177 S C -0.780 174.092 174.600 0.454 0.000 1.096 177 S CA -0.483 57.907 58.200 0.316 0.000 1.095 177 S CB 0.809 64.199 63.200 0.316 0.000 1.007 177 S HN 0.823 nan 8.310 nan 0.000 0.474 178 T N 5.386 120.121 114.554 0.301 0.000 2.893 178 T HA 0.320 4.670 4.350 -0.000 0.000 0.324 178 T C -0.609 174.066 174.700 -0.043 0.000 1.082 178 T CA -0.406 61.782 62.100 0.146 0.000 0.983 178 T CB 0.583 69.492 68.868 0.067 0.000 1.005 178 T HN 0.478 nan 8.240 nan 0.000 0.475 179 L N 4.705 125.718 121.223 -0.350 0.000 2.283 179 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 179 L C -0.028 176.618 176.870 -0.372 0.000 1.073 179 L CA 0.326 54.770 54.840 -0.660 0.000 0.822 179 L CB 0.173 41.291 42.059 -1.568 0.000 1.186 179 L HN 0.544 nan 8.230 nan 0.000 0.436 180 T N 6.350 120.769 114.554 -0.225 0.000 2.767 180 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 180 T C -0.141 174.494 174.700 -0.108 0.000 0.973 180 T CA -0.449 61.562 62.100 -0.148 0.000 0.996 180 T CB 0.996 69.809 68.868 -0.092 0.000 0.927 180 T HN 0.451 nan 8.240 nan 0.000 0.456 181 L N 1.389 122.559 121.223 -0.089 0.000 2.397 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.251 181 L C 0.377 177.243 176.870 -0.007 0.000 1.064 181 L CA -1.325 53.505 54.840 -0.017 0.000 0.859 181 L CB 2.161 44.254 42.059 0.056 0.000 1.468 181 L HN 0.717 nan 8.230 nan 0.000 0.411 182 S N -0.898 114.825 115.700 0.039 0.000 2.632 182 S HA 0.216 4.685 4.470 -0.000 0.000 0.267 182 S C 0.685 175.335 174.600 0.084 0.000 1.276 182 S CA -0.570 57.655 58.200 0.041 0.000 0.998 182 S CB 1.602 64.829 63.200 0.045 0.000 0.953 182 S HN 0.712 nan 8.310 nan 0.000 0.547 183 K N 0.778 121.218 120.400 0.067 0.000 2.063 183 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 183 K C 2.158 178.854 176.600 0.160 0.000 1.048 183 K CA 1.457 57.814 56.287 0.117 0.000 0.928 183 K CB -0.905 31.638 32.500 0.072 0.000 0.713 183 K HN 0.795 nan 8.250 nan 0.000 0.442 184 A N 1.073 123.954 122.820 0.103 0.000 1.873 184 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 184 A C 1.839 179.480 177.584 0.096 0.000 1.186 184 A CA 2.084 54.169 52.037 0.080 0.000 0.616 184 A CB -0.700 18.330 19.000 0.050 0.000 0.823 184 A HN 0.498 nan 8.150 nan 0.000 0.442 185 D N -2.334 118.142 120.400 0.126 0.000 2.144 185 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 185 D C 1.705 178.172 176.300 0.278 0.000 0.978 185 D CA 1.315 55.416 54.000 0.168 0.000 0.833 185 D CB -0.189 40.707 40.800 0.160 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.470 186 Y N 0.955 121.351 120.300 0.159 0.000 2.242 186 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 186 Y C 1.705 177.742 175.900 0.228 0.000 1.137 186 Y CA 1.091 59.323 58.100 0.221 0.000 1.181 186 Y CB 0.217 38.718 38.460 0.068 0.000 0.989 186 Y HN -0.091 nan 8.280 nan 0.000 0.527 187 E N 0.289 120.539 120.200 0.083 0.000 2.511 187 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 187 E C 0.964 177.512 176.600 -0.086 0.000 1.066 187 E CA 0.441 56.820 56.400 -0.035 0.000 0.871 187 E CB 0.233 29.962 29.700 0.047 0.000 0.863 187 E HN 0.212 nan 8.360 nan 0.000 0.520 188 K N 0.072 120.400 120.400 -0.120 0.000 2.399 188 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 188 K C -0.905 175.339 176.600 -0.593 0.000 1.023 188 K CA 0.092 56.197 56.287 -0.305 0.000 1.127 188 K CB 0.125 32.431 32.500 -0.322 0.000 0.856 188 K HN 0.034 nan 8.250 nan 0.000 0.514 189 H N -1.497 117.502 119.070 -0.117 0.000 2.961 189 H HA 0.265 4.820 4.556 -0.000 0.000 0.371 189 H C 0.299 175.475 175.328 -0.253 0.000 1.190 189 H CA -0.814 55.107 56.048 -0.212 0.000 1.138 189 H CB 1.928 31.498 29.762 -0.320 0.000 1.816 189 H HN -0.077 nan 8.280 nan 0.000 0.551 190 K N 0.515 120.826 120.400 -0.148 0.000 2.306 190 K HA 0.228 4.547 4.320 -0.000 0.000 0.200 190 K C -0.313 176.154 176.600 -0.222 0.000 1.083 190 K CA 0.407 56.611 56.287 -0.139 0.000 0.959 190 K CB 0.624 33.071 32.500 -0.088 0.000 0.994 190 K HN 0.177 nan 8.250 nan 0.000 0.492 191 V N 2.911 122.630 119.914 -0.325 0.000 2.383 191 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 191 V C -1.280 174.477 176.094 -0.561 0.000 1.036 191 V CA -0.572 61.528 62.300 -0.334 0.000 0.889 191 V CB 0.278 31.980 31.823 -0.202 0.000 0.985 191 V HN 0.140 nan 8.190 nan 0.000 0.459 192 Y N 2.967 123.008 120.300 -0.433 0.000 2.364 192 Y HA 0.777 5.327 4.550 -0.000 0.000 0.340 192 Y C 0.288 176.130 175.900 -0.097 0.000 0.975 192 Y CA -0.513 57.411 58.100 -0.293 0.000 1.089 192 Y CB 2.193 40.359 38.460 -0.490 0.000 1.192 192 Y HN 0.702 nan 8.280 nan 0.000 0.454 193 A N 1.706 124.687 122.820 0.269 0.000 2.517 193 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 193 A C -1.215 176.442 177.584 0.121 0.000 1.050 193 A CA -0.820 51.320 52.037 0.173 0.000 0.694 193 A CB 0.303 19.328 19.000 0.042 0.000 1.277 193 A HN 0.956 nan 8.150 nan 0.000 0.400 194 c N 0.627 119.131 118.600 -0.160 0.000 2.382 194 c HA 0.857 5.427 4.570 -0.000 0.000 0.327 194 c C -0.208 173.694 174.090 -0.313 0.000 1.250 194 c CA -0.626 55.380 56.329 -0.538 0.000 1.707 194 c CB 0.664 42.483 42.510 -1.151 0.000 2.272 194 c HN 0.952 nan 8.230 nan 0.000 0.506 195 E N 2.365 122.398 120.200 -0.278 0.000 2.114 195 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 195 E C -1.095 175.391 176.600 -0.190 0.000 0.896 195 E CA -0.347 55.946 56.400 -0.178 0.000 0.750 195 E CB 1.415 31.046 29.700 -0.115 0.000 1.121 195 E HN 0.728 nan 8.360 nan 0.000 0.413 196 V N 4.245 124.053 119.914 -0.178 0.000 2.407 196 V HA 0.281 4.401 4.120 -0.000 0.000 0.278 196 V C -0.075 175.947 176.094 -0.121 0.000 1.037 196 V CA -0.353 61.840 62.300 -0.179 0.000 0.900 196 V CB 1.539 33.239 31.823 -0.205 0.000 0.983 196 V HN 0.690 nan 8.190 nan 0.000 0.459 197 T N 4.501 118.995 114.554 -0.101 0.000 2.791 197 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 197 T C -0.832 173.872 174.700 0.006 0.000 0.999 197 T CA -0.417 61.654 62.100 -0.050 0.000 0.952 197 T CB 0.796 69.635 68.868 -0.049 0.000 0.938 197 T HN 0.779 nan 8.240 nan 0.000 0.444 198 H N 0.977 119.978 119.070 -0.115 0.000 2.961 198 H HA 0.341 4.897 4.556 -0.000 0.000 0.371 198 H C 0.815 176.109 175.328 -0.056 0.000 1.190 198 H CA -0.766 55.217 56.048 -0.109 0.000 1.138 198 H CB 2.074 31.743 29.762 -0.154 0.000 1.816 198 H HN 0.536 nan 8.280 nan 0.000 0.551 199 Q N 2.235 121.667 119.800 -0.613 0.000 2.234 199 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 199 Q C 1.358 177.172 176.000 -0.310 0.000 0.980 199 Q CA 1.912 57.465 55.803 -0.416 0.000 0.869 199 Q CB -0.171 28.325 28.738 -0.404 0.000 0.912 199 Q HN 0.913 nan 8.270 nan 0.000 0.436 200 G N 1.800 110.367 108.800 -0.388 0.000 2.556 200 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.215 200 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.215 200 G C 0.780 175.692 174.900 0.020 0.000 1.258 200 G CA 0.637 45.725 45.100 -0.021 0.000 0.811 200 G HN 0.398 nan 8.290 nan 0.000 0.557 201 L N 1.075 122.332 121.223 0.057 0.000 2.467 201 L HA 0.336 4.675 4.340 -0.000 0.000 0.270 201 L C 1.371 178.237 176.870 -0.007 0.000 1.205 201 L CA 0.700 55.553 54.840 0.022 0.000 0.828 201 L CB 0.576 42.644 42.059 0.015 0.000 1.101 201 L HN 0.314 nan 8.230 nan 0.000 0.479 202 S N 1.022 116.716 115.700 -0.011 0.000 2.388 202 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 202 S C 1.063 175.650 174.600 -0.021 0.000 1.034 202 S CA 0.461 58.650 58.200 -0.017 0.000 0.963 202 S CB -0.111 63.080 63.200 -0.014 0.000 0.827 202 S HN 0.746 nan 8.310 nan 0.000 0.481 203 S N 3.082 118.769 115.700 -0.022 0.000 2.448 203 S HA 0.511 4.981 4.470 -0.000 0.000 0.320 203 S C -2.976 171.604 174.600 -0.033 0.000 1.071 203 S CA -1.858 56.326 58.200 -0.027 0.000 1.113 203 S CB 0.253 63.438 63.200 -0.026 0.000 0.972 203 S HN 0.047 nan 8.310 nan 0.000 0.465 204 P HA -0.060 nan 4.420 nan 0.000 0.251 204 P C -0.409 176.856 177.300 -0.057 0.000 1.154 204 P CA 0.270 63.342 63.100 -0.047 0.000 0.805 204 P CB 0.092 31.764 31.700 -0.047 0.000 0.759 205 V N 4.979 124.852 119.914 -0.068 0.000 2.686 205 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 205 V C 0.132 176.169 176.094 -0.096 0.000 1.055 205 V CA 0.556 62.809 62.300 -0.079 0.000 1.050 205 V CB 0.932 32.702 31.823 -0.088 0.000 0.984 205 V HN 0.509 nan 8.190 nan 0.000 0.482 206 T N 6.418 120.921 114.554 -0.086 0.000 2.841 206 T HA 0.576 4.926 4.350 -0.000 0.000 0.283 206 T C -0.869 173.785 174.700 -0.078 0.000 1.000 206 T CA -0.688 61.360 62.100 -0.087 0.000 0.977 206 T CB 1.669 70.498 68.868 -0.064 0.000 0.979 206 T HN 0.640 nan 8.240 nan 0.000 0.446 207 K N 1.677 122.031 120.400 -0.077 0.000 2.378 207 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 207 K C -0.928 175.693 176.600 0.035 0.000 0.931 207 K CA -0.472 55.790 56.287 -0.042 0.000 0.794 207 K CB 1.544 33.994 32.500 -0.083 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.606 117.363 115.700 0.094 0.000 2.596 208 S HA 0.835 5.304 4.470 -0.000 0.000 0.270 208 S C -1.254 173.511 174.600 0.274 0.000 1.155 208 S CA -0.983 57.315 58.200 0.164 0.000 0.827 208 S CB 0.863 64.095 63.200 0.053 0.000 1.130 208 S HN 0.550 nan 8.310 nan 0.000 0.467 209 F N -0.898 119.131 119.950 0.131 0.000 2.686 209 F HA 0.807 5.334 4.527 -0.000 0.000 0.311 209 F C -1.742 174.154 175.800 0.160 0.000 1.128 209 F CA -0.984 57.092 58.000 0.127 0.000 0.946 209 F CB 1.168 40.247 39.000 0.132 0.000 1.336 209 F HN 0.521 nan 8.300 nan 0.000 0.457 210 N N 1.744 120.570 118.700 0.209 0.000 2.314 210 N HA 0.395 5.135 4.740 -0.000 0.000 0.294 210 N C -0.891 174.774 175.510 0.258 0.000 1.029 210 N CA -0.888 52.225 53.050 0.105 0.000 0.845 210 N CB 2.353 40.878 38.487 0.064 0.000 1.321 210 N HN 0.878 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.631 120.500 0.219 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.247 56.100 0.244 0.000 0.921 211 R CB 0.000 30.413 30.300 0.188 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535