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 2hlf_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.737 40.800 -0.105 0.000 0.688 2 I N 0.534 121.058 120.570 -0.076 0.000 2.775 2 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 2 I C 0.404 176.474 176.117 -0.079 0.000 1.203 2 I CA -0.172 61.084 61.300 -0.073 0.000 1.433 2 I CB 0.295 38.241 38.000 -0.090 0.000 1.354 2 I HN 0.300 nan 8.210 nan 0.000 0.579 3 V N 7.872 127.754 119.914 -0.054 0.000 2.347 3 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 3 V C 0.240 176.310 176.094 -0.040 0.000 1.021 3 V CA -0.612 61.662 62.300 -0.043 0.000 0.847 3 V CB 1.470 33.279 31.823 -0.023 0.000 0.990 3 V HN 0.409 nan 8.190 nan 0.000 0.444 4 L N 4.738 125.933 121.223 -0.046 0.000 2.264 4 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 4 L C 0.219 177.090 176.870 0.001 0.000 1.044 4 L CA -0.014 54.799 54.840 -0.045 0.000 0.807 4 L CB 1.542 43.547 42.059 -0.091 0.000 1.192 4 L HN 0.554 nan 8.230 nan 0.000 0.425 5 T N 2.989 117.555 114.554 0.020 0.000 2.772 5 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 5 T C -0.269 174.477 174.700 0.078 0.000 0.994 5 T CA -0.591 61.538 62.100 0.048 0.000 0.951 5 T CB 1.022 69.916 68.868 0.043 0.000 0.933 5 T HN 0.448 nan 8.240 nan 0.000 0.447 6 Q N 2.303 122.166 119.800 0.106 0.000 2.307 6 Q HA 0.242 4.582 4.340 -0.000 0.000 0.259 6 Q C 1.158 177.238 176.000 0.133 0.000 0.998 6 Q CA -0.305 55.589 55.803 0.153 0.000 0.923 6 Q CB 1.305 30.163 28.738 0.199 0.000 1.196 6 Q HN 0.698 nan 8.270 nan 0.000 0.416 7 S N 4.113 119.894 115.700 0.135 0.000 2.563 7 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 7 S C -1.454 173.200 174.600 0.089 0.000 1.085 7 S CA 0.738 58.999 58.200 0.103 0.000 1.341 7 S CB -0.691 62.570 63.200 0.101 0.000 1.186 7 S HN 0.515 nan 8.310 nan 0.000 0.408 8 P HA 0.284 nan 4.420 nan 0.000 0.271 8 P C -0.382 176.966 177.300 0.079 0.000 1.233 8 P CA 0.285 63.427 63.100 0.070 0.000 0.764 8 P CB 0.907 32.644 31.700 0.061 0.000 0.825 9 A N 4.566 127.425 122.820 0.065 0.000 2.016 9 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 9 A C 0.808 178.425 177.584 0.054 0.000 1.162 9 A CA 1.143 53.218 52.037 0.064 0.000 0.662 9 A CB -0.346 18.685 19.000 0.051 0.000 0.812 9 A HN 0.542 nan 8.150 nan 0.000 0.450 10 I N 0.074 120.672 120.570 0.047 0.000 2.610 10 I HA 0.407 4.576 4.170 -0.000 0.000 0.289 10 I C -0.723 175.420 176.117 0.043 0.000 1.163 10 I CA -0.392 60.932 61.300 0.041 0.000 1.044 10 I CB 2.030 40.047 38.000 0.029 0.000 1.251 10 I HN 0.429 nan 8.210 nan 0.000 0.424 11 M N 3.063 122.693 119.600 0.050 0.000 2.575 11 M HA 0.733 5.213 4.480 -0.000 0.000 0.284 11 M C -1.647 174.684 176.300 0.051 0.000 1.253 11 M CA -0.483 54.844 55.300 0.046 0.000 0.861 11 M CB 2.585 35.210 32.600 0.041 0.000 1.733 11 M HN 0.322 nan 8.290 nan 0.000 0.462 12 S N 1.019 116.748 115.700 0.047 0.000 2.521 12 S HA 0.981 5.451 4.470 -0.000 0.000 0.295 12 S C -1.237 173.386 174.600 0.040 0.000 1.098 12 S CA -0.632 57.603 58.200 0.058 0.000 0.999 12 S CB 1.973 65.219 63.200 0.076 0.000 1.034 12 S HN 0.952 nan 8.310 nan 0.000 0.483 13 A N 1.552 124.392 122.820 0.033 0.000 2.547 13 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 13 A C -0.811 176.776 177.584 0.005 0.000 1.056 13 A CA -0.675 51.370 52.037 0.013 0.000 0.688 13 A CB 1.050 20.046 19.000 -0.007 0.000 1.282 13 A HN 1.068 nan 8.150 nan 0.000 0.400 14 A N 2.895 125.714 122.820 -0.001 0.000 2.366 14 A HA 0.695 5.015 4.320 -0.000 0.000 0.272 14 A C -2.474 175.095 177.584 -0.026 0.000 1.135 14 A CA -1.394 50.635 52.037 -0.013 0.000 0.804 14 A CB -0.455 18.540 19.000 -0.008 0.000 1.064 14 A HN 0.489 nan 8.150 nan 0.000 0.499 15 P HA 0.110 nan 4.420 nan 0.000 0.263 15 P C 1.095 178.375 177.300 -0.034 0.000 1.168 15 P CA 2.407 65.486 63.100 -0.035 0.000 0.759 15 P CB 0.548 32.226 31.700 -0.037 0.000 0.782 16 G N 1.396 110.172 108.800 -0.039 0.000 2.176 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 16 G C -0.007 174.868 174.900 -0.041 0.000 0.986 16 G CA -0.293 44.784 45.100 -0.038 0.000 0.643 16 G HN 0.506 nan 8.290 nan 0.000 0.522 17 D N 0.182 120.554 120.400 -0.046 0.000 2.229 17 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 17 D C 0.331 176.591 176.300 -0.067 0.000 1.027 17 D CA -0.366 53.607 54.000 -0.046 0.000 0.923 17 D CB 1.032 41.809 40.800 -0.038 0.000 1.174 17 D HN 0.222 nan 8.370 nan 0.000 0.443 18 K N 1.421 121.782 120.400 -0.065 0.000 2.285 18 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 18 K C -1.207 175.340 176.600 -0.089 0.000 1.072 18 K CA -0.439 55.797 56.287 -0.084 0.000 0.913 18 K CB 0.439 32.898 32.500 -0.068 0.000 1.067 18 K HN 0.102 nan 8.250 nan 0.000 0.479 19 V N 3.887 123.726 119.914 -0.125 0.000 2.459 19 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 19 V C -0.547 175.460 176.094 -0.145 0.000 1.029 19 V CA -0.593 61.634 62.300 -0.121 0.000 0.874 19 V CB 1.948 33.688 31.823 -0.138 0.000 0.985 19 V HN 0.862 nan 8.190 nan 0.000 0.438 20 T N 5.950 120.442 114.554 -0.102 0.000 2.937 20 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 20 T C -0.465 174.202 174.700 -0.055 0.000 0.991 20 T CA -0.507 61.534 62.100 -0.099 0.000 0.990 20 T CB 1.203 70.033 68.868 -0.063 0.000 0.991 20 T HN 0.686 nan 8.240 nan 0.000 0.440 21 M N 1.006 120.564 119.600 -0.070 0.000 2.436 21 M HA 0.720 5.200 4.480 -0.000 0.000 0.331 21 M C -0.719 175.668 176.300 0.144 0.000 1.135 21 M CA -0.649 54.672 55.300 0.035 0.000 0.987 21 M CB 1.661 34.289 32.600 0.047 0.000 1.687 21 M HN 0.228 nan 8.290 nan 0.000 0.445 22 T N 1.642 116.317 114.554 0.201 0.000 2.929 22 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 22 T C -1.101 173.797 174.700 0.330 0.000 1.014 22 T CA -0.472 61.784 62.100 0.261 0.000 1.051 22 T CB 1.300 70.265 68.868 0.161 0.000 1.028 22 T HN 0.838 nan 8.240 nan 0.000 0.485 23 c N 3.533 122.333 118.600 0.334 0.000 2.801 23 c HA 0.614 5.184 4.570 -0.000 0.000 0.296 23 c C 0.082 174.259 174.090 0.144 0.000 1.054 23 c CA -0.562 55.877 56.329 0.184 0.000 1.442 23 c CB -1.279 41.225 42.510 -0.010 0.000 1.860 23 c HN 0.841 nan 8.230 nan 0.000 0.459 24 S N 3.152 118.917 115.700 0.108 0.000 2.562 24 S HA 0.777 5.247 4.470 -0.000 0.000 0.275 24 S C 0.189 174.814 174.600 0.042 0.000 1.281 24 S CA -0.257 57.997 58.200 0.091 0.000 1.045 24 S CB 1.394 64.640 63.200 0.076 0.000 0.962 24 S HN 1.088 nan 8.310 nan 0.000 0.503 25 A N 1.606 124.452 122.820 0.043 0.000 2.337 25 A HA 0.602 4.922 4.320 -0.000 0.000 0.329 25 A C 1.129 178.721 177.584 0.013 0.000 1.146 25 A CA -0.551 51.487 52.037 0.003 0.000 0.800 25 A CB 0.796 19.785 19.000 -0.018 0.000 1.220 25 A HN 0.840 nan 8.150 nan 0.000 0.472 26 S N 1.312 117.011 115.700 -0.002 0.000 2.368 26 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 26 S C 1.066 175.670 174.600 0.007 0.000 1.029 26 S CA 1.566 59.768 58.200 0.003 0.000 0.988 26 S CB -0.314 62.882 63.200 -0.006 0.000 0.838 26 S HN 0.658 nan 8.310 nan 0.000 0.462 27 S N 0.387 116.089 115.700 0.002 0.000 2.694 27 S HA 0.628 5.098 4.470 -0.000 0.000 0.286 27 S C -0.273 174.339 174.600 0.019 0.000 1.080 27 S CA -0.671 57.534 58.200 0.009 0.000 0.953 27 S CB 1.182 64.384 63.200 0.003 0.000 1.313 27 S HN 0.376 nan 8.310 nan 0.000 0.555 28 S N 0.926 116.640 115.700 0.024 0.000 2.508 28 S HA 0.675 5.144 4.470 -0.000 0.000 0.284 28 S C -0.552 174.065 174.600 0.029 0.000 1.192 28 S CA -0.608 57.616 58.200 0.040 0.000 1.070 28 S CB -0.048 63.177 63.200 0.042 0.000 1.004 28 S HN 0.654 nan 8.310 nan 0.000 0.493 29 V N 1.908 121.844 119.914 0.036 0.000 3.141 29 V HA 1.032 5.152 4.120 -0.000 0.000 0.312 29 V C -0.635 175.474 176.094 0.025 0.000 1.157 29 V CA -0.770 61.513 62.300 -0.028 0.000 1.041 29 V CB 1.567 33.283 31.823 -0.178 0.000 1.071 29 V HN 1.026 nan 8.190 nan 0.000 0.441 30 S N -0.620 115.063 115.700 -0.028 0.000 2.537 30 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 30 S C -1.018 173.568 174.600 -0.024 0.000 1.148 30 S CA -0.476 57.718 58.200 -0.011 0.000 0.868 30 S CB 0.901 64.110 63.200 0.015 0.000 1.115 30 S HN 1.799 nan 8.310 nan 0.000 0.461 31 Y N 0.501 120.878 120.300 0.130 0.000 3.057 31 Y HA -0.195 4.355 4.550 -0.000 0.000 0.192 31 Y C 0.540 176.356 175.900 -0.139 0.000 1.448 31 Y CA 0.538 58.698 58.100 0.101 0.000 1.065 31 Y CB -1.797 36.744 38.460 0.135 0.000 1.369 31 Y HN 0.867 nan 8.280 nan 0.000 0.460 32 I N -1.432 119.004 120.570 -0.223 0.000 2.823 32 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 32 I C 0.638 176.661 176.117 -0.156 0.000 1.091 32 I CA -0.488 60.537 61.300 -0.459 0.000 1.365 32 I CB 0.798 38.378 38.000 -0.700 0.000 1.427 32 I HN 0.103 nan 8.210 nan 0.000 0.583 33 H N 2.549 121.618 119.070 -0.002 0.000 2.567 33 H HA 0.480 5.036 4.556 0.000 0.000 0.345 33 H C -1.613 173.746 175.328 0.052 0.000 1.169 33 H CA -0.954 55.170 56.048 0.127 0.000 1.227 33 H CB 1.181 31.046 29.762 0.172 0.000 1.607 33 H HN 0.694 nan 8.280 nan 0.000 0.534 34 W N 1.025 122.477 121.300 0.253 0.000 2.785 34 W HA 0.407 5.067 4.660 -0.000 0.000 0.333 34 W C -1.061 175.581 176.519 0.203 0.000 1.062 34 W CA -0.560 56.983 57.345 0.330 0.000 1.233 34 W CB 1.121 30.778 29.460 0.328 0.000 1.413 34 W HN 0.374 nan 8.180 nan 0.000 0.489 35 Y N 1.349 122.038 120.300 0.649 0.000 2.429 35 Y HA 0.381 4.930 4.550 -0.000 0.000 0.342 35 Y C 0.113 176.200 175.900 0.311 0.000 1.004 35 Y CA -1.335 57.051 58.100 0.477 0.000 1.075 35 Y CB 1.906 40.613 38.460 0.411 0.000 1.214 35 Y HN 0.294 nan 8.280 nan 0.000 0.455 36 Q N 2.887 122.777 119.800 0.149 0.000 2.293 36 Q HA 0.356 4.696 4.340 -0.000 0.000 0.261 36 Q C -1.419 174.405 176.000 -0.293 0.000 0.960 36 Q CA -0.818 54.741 55.803 -0.407 0.000 0.882 36 Q CB 1.552 29.624 28.738 -1.110 0.000 1.275 36 Q HN 0.809 nan 8.270 nan 0.000 0.445 37 Q N 3.756 123.331 119.800 -0.375 0.000 2.309 37 Q HA 0.342 4.682 4.340 -0.000 0.000 0.270 37 Q C -1.500 174.334 176.000 -0.277 0.000 1.023 37 Q CA -0.507 55.170 55.803 -0.210 0.000 0.758 37 Q CB 1.411 30.128 28.738 -0.036 0.000 1.247 37 Q HN 0.489 nan 8.270 nan 0.000 0.455 38 K N 1.632 121.906 120.400 -0.210 0.000 2.156 38 K HA 0.344 4.664 4.320 -0.000 0.000 0.271 38 K C -0.401 176.136 176.600 -0.104 0.000 0.995 38 K CA -0.495 55.687 56.287 -0.176 0.000 0.890 38 K CB 1.430 33.841 32.500 -0.149 0.000 1.073 38 K HN 0.573 nan 8.250 nan 0.000 0.454 39 S N 1.317 116.964 115.700 -0.088 0.000 2.784 39 S HA 0.009 4.479 4.470 -0.000 0.000 0.322 39 S C 1.280 175.857 174.600 -0.037 0.000 1.234 39 S CA 1.055 59.225 58.200 -0.050 0.000 1.064 39 S CB -0.041 63.137 63.200 -0.036 0.000 0.787 39 S HN 0.981 nan 8.310 nan 0.000 0.506 40 G N 2.289 111.075 108.800 -0.025 0.000 2.217 40 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 40 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 40 G C 0.245 175.133 174.900 -0.018 0.000 0.990 40 G CA 0.297 45.386 45.100 -0.018 0.000 0.627 40 G HN 0.935 nan 8.290 nan 0.000 0.522 41 T N 0.264 114.804 114.554 -0.025 0.000 2.924 41 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 41 T C 0.681 175.375 174.700 -0.011 0.000 1.045 41 T CA 0.662 62.752 62.100 -0.017 0.000 1.015 41 T CB 1.343 70.199 68.868 -0.019 0.000 1.103 41 T HN 0.460 nan 8.240 nan 0.000 0.496 42 S N 3.831 119.532 115.700 0.002 0.000 2.573 42 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 42 S C -2.291 172.329 174.600 0.033 0.000 1.346 42 S CA -0.672 57.534 58.200 0.010 0.000 1.034 42 S CB 0.158 63.370 63.200 0.019 0.000 0.879 42 S HN 0.592 nan 8.310 nan 0.000 0.528 43 P HA 0.257 nan 4.420 nan 0.000 0.269 43 P C -0.721 176.708 177.300 0.214 0.000 1.215 43 P CA -0.130 63.044 63.100 0.123 0.000 0.780 43 P CB 0.407 32.158 31.700 0.085 0.000 0.898 44 K N 1.375 121.951 120.400 0.293 0.000 2.471 44 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 44 K C -0.214 176.658 176.600 0.454 0.000 0.938 44 K CA -0.880 55.614 56.287 0.346 0.000 0.796 44 K CB 2.007 34.681 32.500 0.289 0.000 1.161 44 K HN 0.284 nan 8.250 nan 0.000 0.425 45 R N 2.910 123.620 120.500 0.350 0.000 2.473 45 R HA -0.084 4.256 4.340 -0.000 0.000 0.315 45 R C 0.104 176.554 176.300 0.251 0.000 0.972 45 R CA 0.504 56.634 56.100 0.050 0.000 1.047 45 R CB 0.289 30.579 30.300 -0.016 0.000 0.932 45 R HN 0.758 nan 8.270 nan 0.000 0.411 46 W N 4.784 126.058 121.300 -0.044 0.000 3.008 46 W HA 0.191 4.851 4.660 -0.000 0.000 0.273 46 W C 0.033 176.585 176.519 0.054 0.000 1.012 46 W CA 0.118 57.463 57.345 0.001 0.000 1.885 46 W CB 0.467 29.949 29.460 0.037 0.000 1.150 46 W HN 0.389 nan 8.180 nan 0.000 0.564 47 I N 0.874 121.641 120.570 0.328 0.000 2.509 47 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 47 I C -0.739 175.617 176.117 0.398 0.000 1.020 47 I CA -1.100 60.360 61.300 0.267 0.000 1.088 47 I CB 1.764 39.924 38.000 0.268 0.000 1.267 47 I HN -0.041 nan 8.210 nan 0.000 0.430 48 Y N 1.563 121.974 120.300 0.184 0.000 2.662 48 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 48 Y C -0.075 176.042 175.900 0.362 0.000 1.066 48 Y CA -1.363 56.872 58.100 0.226 0.000 1.116 48 Y CB 0.614 38.995 38.460 -0.132 0.000 1.308 48 Y HN 0.524 nan 8.280 nan 0.000 0.502 49 D N 1.022 121.827 120.400 0.676 0.000 2.713 49 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 49 D C 0.698 177.288 176.300 0.483 0.000 1.173 49 D CA 1.827 56.178 54.000 0.585 0.000 0.628 49 D CB -1.414 39.597 40.800 0.353 0.000 1.033 49 D HN 0.936 nan 8.370 nan 0.000 0.419 50 T N -3.209 111.607 114.554 0.437 0.000 11.675 50 T HA -0.326 4.023 4.350 -0.000 0.000 0.407 50 T C 1.072 175.958 174.700 0.308 0.000 1.535 50 T CA 2.672 65.012 62.100 0.400 0.000 2.503 50 T CB -1.307 67.750 68.868 0.315 0.000 2.785 50 T HN 0.660 nan 8.240 nan 0.000 0.895 51 S N -0.668 115.132 115.700 0.168 0.000 2.800 51 S HA 0.347 4.817 4.470 -0.000 0.000 0.266 51 S C -0.241 174.316 174.600 -0.071 0.000 1.029 51 S CA -0.663 57.573 58.200 0.060 0.000 1.302 51 S CB 0.573 63.803 63.200 0.050 0.000 1.212 51 S HN 0.513 nan 8.310 nan 0.000 0.683 52 K N 2.127 122.386 120.400 -0.236 0.000 2.234 52 K HA 0.457 4.777 4.320 -0.000 0.000 0.282 52 K C -0.590 175.767 176.600 -0.405 0.000 1.039 52 K CA -0.334 55.674 56.287 -0.466 0.000 0.928 52 K CB 1.071 32.934 32.500 -1.062 0.000 1.039 52 K HN 0.309 nan 8.250 nan 0.000 0.470 53 L N 2.718 123.806 121.223 -0.224 0.000 2.371 53 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 53 L C 0.584 177.421 176.870 -0.055 0.000 1.124 53 L CA -0.390 54.353 54.840 -0.162 0.000 0.816 53 L CB 1.049 43.006 42.059 -0.171 0.000 1.129 53 L HN 0.669 nan 8.230 nan 0.000 0.448 54 T N 0.972 115.495 114.554 -0.051 0.000 2.868 54 T HA 0.006 4.356 4.350 -0.000 0.000 0.292 54 T C 0.454 175.095 174.700 -0.099 0.000 1.028 54 T CA -0.361 61.758 62.100 0.033 0.000 1.059 54 T CB 1.164 70.015 68.868 -0.029 0.000 0.991 54 T HN 0.623 nan 8.240 nan 0.000 0.531 55 S N 0.569 116.238 115.700 -0.052 0.000 2.515 55 S HA 0.385 4.855 4.470 -0.000 0.000 0.285 55 S C 1.418 175.944 174.600 -0.123 0.000 1.265 55 S CA 0.630 58.787 58.200 -0.073 0.000 1.079 55 S CB -0.825 62.353 63.200 -0.037 0.000 0.877 55 S HN 1.205 nan 8.310 nan 0.000 0.493 56 G N 3.009 111.725 108.800 -0.141 0.000 2.179 56 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 56 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 56 G C -0.030 174.703 174.900 -0.278 0.000 0.990 56 G CA -0.070 44.940 45.100 -0.151 0.000 0.646 56 G HN 0.977 nan 8.290 nan 0.000 0.517 57 V N 4.123 123.771 119.914 -0.443 0.000 2.385 57 V HA 0.407 4.527 4.120 -0.000 0.000 0.269 57 V C -1.051 174.854 176.094 -0.314 0.000 1.043 57 V CA -1.344 60.524 62.300 -0.719 0.000 0.906 57 V CB 1.121 32.250 31.823 -1.157 0.000 0.995 57 V HN 0.291 nan 8.190 nan 0.000 0.467 58 P HA -0.062 nan 4.420 nan 0.000 0.264 58 P C 1.039 178.395 177.300 0.094 0.000 1.179 58 P CA 0.300 63.436 63.100 0.060 0.000 0.763 58 P CB 0.800 32.621 31.700 0.203 0.000 0.806 59 V N 1.924 121.865 119.914 0.045 0.000 3.241 59 V HA -0.205 3.915 4.120 -0.000 0.000 0.269 59 V C 2.193 178.312 176.094 0.042 0.000 1.151 59 V CA 1.444 63.762 62.300 0.030 0.000 1.158 59 V CB -1.454 30.370 31.823 0.001 0.000 0.764 59 V HN 0.605 nan 8.190 nan 0.000 0.508 60 R N -0.605 119.935 120.500 0.066 0.000 2.189 60 R HA 0.049 4.388 4.340 -0.000 0.000 0.223 60 R C 0.384 176.619 176.300 -0.107 0.000 1.092 60 R CA 0.519 56.599 56.100 -0.033 0.000 0.989 60 R CB -0.533 29.726 30.300 -0.068 0.000 0.876 60 R HN 0.478 nan 8.270 nan 0.000 0.457 61 F N 2.219 122.146 119.950 -0.039 0.000 2.427 61 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 61 F C 0.478 176.219 175.800 -0.098 0.000 1.100 61 F CA -0.007 57.957 58.000 -0.059 0.000 1.191 61 F CB 1.549 40.542 39.000 -0.013 0.000 1.128 61 F HN 0.099 nan 8.300 nan 0.000 0.533 62 S N 1.827 117.540 115.700 0.021 0.000 2.536 62 S HA 0.880 5.350 4.470 -0.000 0.000 0.271 62 S C -0.715 173.846 174.600 -0.065 0.000 1.134 62 S CA -0.763 57.422 58.200 -0.024 0.000 0.897 62 S CB 1.649 64.822 63.200 -0.046 0.000 1.094 62 S HN 0.918 nan 8.310 nan 0.000 0.473 63 G N 0.520 109.302 108.800 -0.030 0.000 2.481 63 G HA2 0.803 4.762 3.960 -0.000 0.000 0.315 63 G HA3 0.803 4.762 3.960 -0.000 0.000 0.315 63 G C -0.528 174.412 174.900 0.066 0.000 1.231 63 G CA -0.316 44.786 45.100 0.003 0.000 0.968 63 G HN 1.742 nan 8.290 nan 0.000 0.482 64 S N -0.784 114.984 115.700 0.114 0.000 2.724 64 S HA 0.928 5.398 4.470 -0.000 0.000 0.278 64 S C -0.031 174.568 174.600 -0.002 0.000 1.190 64 S CA 0.480 58.707 58.200 0.045 0.000 0.860 64 S CB 1.281 64.471 63.200 -0.017 0.000 1.206 64 S HN 2.724 nan 8.310 nan 0.000 0.507 65 G N -0.204 108.463 108.800 -0.222 0.000 2.479 65 G HA2 0.472 4.432 3.960 -0.000 0.000 0.686 65 G HA3 0.472 4.432 3.960 -0.000 0.000 0.686 65 G C -0.531 173.752 174.900 -1.028 0.000 1.295 65 G CA 0.281 45.031 45.100 -0.583 0.000 0.922 65 G HN 2.512 nan 8.290 nan 0.000 0.582 66 S N -1.247 113.750 115.700 -1.172 0.000 2.586 66 S HA 0.875 5.345 4.470 -0.000 0.000 0.277 66 S C 1.149 175.593 174.600 -0.260 0.000 1.131 66 S CA 0.688 58.465 58.200 -0.705 0.000 0.848 66 S CB 1.229 64.239 63.200 -0.317 0.000 1.091 66 S HN 3.105 nan 8.310 nan 0.000 0.453 67 G N 2.026 110.848 108.800 0.037 0.000 3.181 67 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.322 67 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.322 67 G C 0.915 175.944 174.900 0.215 0.000 1.246 67 G CA 1.756 46.920 45.100 0.108 0.000 0.989 67 G HN 2.277 nan 8.290 nan 0.000 0.607 68 T N -2.053 112.588 114.554 0.144 0.000 3.044 68 T HA 0.570 4.920 4.350 -0.000 0.000 0.260 68 T C 0.701 175.516 174.700 0.191 0.000 1.019 68 T CA 1.284 63.475 62.100 0.152 0.000 0.921 68 T CB 0.438 69.353 68.868 0.078 0.000 1.053 68 T HN 1.873 nan 8.240 nan 0.000 0.533 69 S N 0.624 116.428 115.700 0.173 0.000 2.707 69 S HA 0.731 5.201 4.470 -0.000 0.000 0.303 69 S C -1.611 173.047 174.600 0.097 0.000 1.132 69 S CA -0.697 57.600 58.200 0.162 0.000 1.046 69 S CB 1.080 64.316 63.200 0.059 0.000 1.004 69 S HN 0.236 nan 8.310 nan 0.000 0.483 70 Y N 1.423 121.785 120.300 0.104 0.000 2.602 70 Y HA 0.803 5.353 4.550 -0.000 0.000 0.342 70 Y C 0.339 176.424 175.900 0.309 0.000 1.029 70 Y CA -0.708 57.504 58.100 0.186 0.000 1.080 70 Y CB 2.445 41.021 38.460 0.194 0.000 1.284 70 Y HN 0.959 nan 8.280 nan 0.000 0.485 71 S N 1.045 117.034 115.700 0.481 0.000 2.533 71 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 71 S C -1.897 172.722 174.600 0.032 0.000 1.143 71 S CA -0.863 57.526 58.200 0.316 0.000 0.891 71 S CB 1.279 64.550 63.200 0.118 0.000 1.105 71 S HN 0.774 nan 8.310 nan 0.000 0.468 72 L N 2.383 123.320 121.223 -0.477 0.000 2.295 72 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 72 L C -0.899 175.705 176.870 -0.445 0.000 1.035 72 L CA 0.150 54.490 54.840 -0.833 0.000 0.806 72 L CB 1.695 42.711 42.059 -1.739 0.000 1.214 72 L HN 0.927 nan 8.230 nan 0.000 0.426 73 T N 5.828 120.195 114.554 -0.312 0.000 2.876 73 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 73 T C -0.485 174.026 174.700 -0.315 0.000 1.014 73 T CA -0.301 61.645 62.100 -0.257 0.000 0.986 73 T CB 1.490 70.260 68.868 -0.164 0.000 1.021 73 T HN 0.417 nan 8.240 nan 0.000 0.458 74 I N 2.977 123.327 120.570 -0.368 0.000 2.390 74 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 74 I C -0.081 175.866 176.117 -0.285 0.000 1.016 74 I CA -0.891 60.114 61.300 -0.491 0.000 1.151 74 I CB 1.101 38.708 38.000 -0.654 0.000 1.293 74 I HN 0.440 nan 8.210 nan 0.000 0.458 75 N N 4.885 123.456 118.700 -0.215 0.000 2.508 75 N HA 0.135 4.875 4.740 -0.000 0.000 0.253 75 N C -0.625 174.811 175.510 -0.123 0.000 1.145 75 N CA 0.646 53.614 53.050 -0.135 0.000 0.973 75 N CB 0.116 38.545 38.487 -0.097 0.000 1.305 75 N HN 0.637 nan 8.380 nan 0.000 0.506 76 T N 2.226 116.708 114.554 -0.119 0.000 2.506 76 T HA -0.198 4.152 4.350 -0.000 0.000 0.515 76 T C -0.156 174.473 174.700 -0.118 0.000 0.826 76 T CA 0.006 62.050 62.100 -0.094 0.000 2.733 76 T CB -0.963 67.866 68.868 -0.065 0.000 1.744 76 T HN 0.553 nan 8.240 nan 0.000 0.548 77 M N 3.255 122.778 119.600 -0.127 0.000 2.238 77 M HA 0.279 4.758 4.480 -0.000 0.000 0.347 77 M C 0.185 176.448 176.300 -0.062 0.000 1.173 77 M CA 0.432 55.651 55.300 -0.134 0.000 1.147 77 M CB 0.585 33.111 32.600 -0.123 0.000 1.547 77 M HN 0.425 nan 8.290 nan 0.000 0.455 78 E N 2.677 122.862 120.200 -0.026 0.000 2.221 78 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 78 E C 0.417 177.031 176.600 0.023 0.000 0.933 78 E CA -0.144 56.264 56.400 0.012 0.000 0.809 78 E CB 1.723 31.455 29.700 0.054 0.000 1.190 78 E HN 0.803 nan 8.360 nan 0.000 0.406 79 A N 2.044 124.866 122.820 0.005 0.000 1.940 79 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 79 A C 1.551 179.141 177.584 0.010 0.000 1.176 79 A CA 2.007 54.037 52.037 -0.011 0.000 0.631 79 A CB -0.607 18.369 19.000 -0.039 0.000 0.814 79 A HN 0.695 nan 8.150 nan 0.000 0.446 80 E N -0.533 119.691 120.200 0.039 0.000 2.515 80 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 80 E C 0.122 176.780 176.600 0.097 0.000 1.071 80 E CA 0.870 57.303 56.400 0.055 0.000 0.880 80 E CB -0.215 29.532 29.700 0.077 0.000 0.828 80 E HN 0.440 nan 8.360 nan 0.000 0.540 81 D N 1.287 121.767 120.400 0.133 0.000 2.340 81 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 81 D C 0.184 176.585 176.300 0.168 0.000 1.039 81 D CA 0.322 54.466 54.000 0.239 0.000 0.866 81 D CB 0.297 41.242 40.800 0.242 0.000 0.913 81 D HN 0.295 nan 8.370 nan 0.000 0.523 82 A N 0.767 123.619 122.820 0.053 0.000 2.484 82 A HA 0.503 4.823 4.320 -0.000 0.000 0.268 82 A C 0.443 177.971 177.584 -0.093 0.000 1.114 82 A CA 0.445 52.482 52.037 0.001 0.000 0.780 82 A CB 0.019 19.002 19.000 -0.029 0.000 1.061 82 A HN 0.200 nan 8.150 nan 0.000 0.505 83 A N 2.220 124.940 122.820 -0.167 0.000 2.428 83 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 83 A C -0.348 176.967 177.584 -0.449 0.000 1.085 83 A CA -0.335 51.483 52.037 -0.365 0.000 0.605 83 A CB 0.210 18.866 19.000 -0.574 0.000 1.393 83 A HN 0.860 nan 8.150 nan 0.000 0.541 84 T N 1.004 115.222 114.554 -0.559 0.000 2.779 84 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 84 T C -1.605 172.643 174.700 -0.753 0.000 0.987 84 T CA 0.283 62.062 62.100 -0.534 0.000 0.966 84 T CB 0.267 68.834 68.868 -0.502 0.000 0.933 84 T HN 0.346 nan 8.240 nan 0.000 0.442 85 Y N 2.328 122.460 120.300 -0.280 0.000 2.342 85 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 85 Y C -0.318 175.606 175.900 0.041 0.000 0.965 85 Y CA -0.980 57.086 58.100 -0.057 0.000 1.159 85 Y CB 0.795 39.330 38.460 0.125 0.000 1.157 85 Y HN 0.618 nan 8.280 nan 0.000 0.486 86 Y N 2.750 123.324 120.300 0.455 0.000 2.331 86 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 86 Y C 0.464 176.609 175.900 0.408 0.000 0.992 86 Y CA -1.241 57.073 58.100 0.357 0.000 1.121 86 Y CB 0.940 39.517 38.460 0.195 0.000 1.184 86 Y HN 0.677 nan 8.280 nan 0.000 0.469 87 c N 2.936 121.663 118.600 0.211 0.000 2.398 87 c HA 0.690 5.260 4.570 -0.000 0.000 0.364 87 c C -0.423 173.628 174.090 -0.065 0.000 1.219 87 c CA -0.544 55.543 56.329 -0.402 0.000 2.312 87 c CB 1.136 42.924 42.510 -1.204 0.000 2.428 87 c HN 0.853 nan 8.230 nan 0.000 0.564 88 Q N 1.780 121.489 119.800 -0.151 0.000 2.340 88 Q HA 0.517 4.857 4.340 -0.000 0.000 0.276 88 Q C -1.557 174.245 176.000 -0.330 0.000 1.048 88 Q CA -0.032 55.638 55.803 -0.222 0.000 0.832 88 Q CB 2.470 31.139 28.738 -0.114 0.000 1.373 88 Q HN 1.022 nan 8.270 nan 0.000 0.409 89 Q N 1.669 121.245 119.800 -0.373 0.000 2.399 89 Q HA 0.592 4.932 4.340 -0.000 0.000 0.276 89 Q C -1.006 174.907 176.000 -0.145 0.000 1.098 89 Q CA -0.487 55.131 55.803 -0.308 0.000 0.827 89 Q CB 1.665 30.232 28.738 -0.285 0.000 1.386 89 Q HN 0.702 nan 8.270 nan 0.000 0.443 90 W N 1.477 122.645 121.300 -0.219 0.000 0.769 90 W HA 0.210 4.869 4.660 -0.000 0.000 0.170 90 W C -0.104 176.394 176.519 -0.035 0.000 0.681 90 W CA 0.137 57.419 57.345 -0.105 0.000 0.897 90 W CB 0.270 29.704 29.460 -0.042 0.000 0.745 90 W HN 0.891 nan 8.180 nan 0.000 0.363 91 S N -0.449 115.358 115.700 0.178 0.000 2.561 91 S HA 0.236 4.706 4.470 -0.000 0.000 0.225 91 S C 0.631 175.316 174.600 0.141 0.000 0.977 91 S CA 0.411 58.691 58.200 0.133 0.000 0.926 91 S CB 0.360 63.607 63.200 0.079 0.000 0.769 91 S HN -0.045 nan 8.310 nan 0.000 0.533 92 S N 0.012 115.815 115.700 0.171 0.000 2.546 92 S HA 0.523 4.993 4.470 -0.000 0.000 0.274 92 S C -1.282 173.453 174.600 0.225 0.000 1.121 92 S CA -0.835 57.456 58.200 0.153 0.000 0.887 92 S CB 1.597 64.832 63.200 0.059 0.000 1.094 92 S HN 0.575 nan 8.310 nan 0.000 0.474 93 H N 2.229 121.367 119.070 0.113 0.000 2.529 93 H HA 0.649 5.204 4.556 -0.000 0.000 0.348 93 H C -2.341 172.983 175.328 -0.007 0.000 1.152 93 H CA -1.372 54.734 56.048 0.098 0.000 1.202 93 H CB 1.043 30.927 29.762 0.203 0.000 1.562 93 H HN 0.376 nan 8.280 nan 0.000 0.515 94 P HA 0.106 nan 4.420 nan 0.000 0.276 94 P C -1.003 175.870 177.300 -0.712 0.000 1.252 94 P CA -0.803 61.700 63.100 -0.995 0.000 0.802 94 P CB 1.060 32.294 31.700 -0.777 0.000 1.035 95 Q N 0.662 119.774 119.800 -1.145 0.000 2.421 95 Q HA 0.338 4.678 4.340 -0.000 0.000 0.255 95 Q C -0.083 175.486 176.000 -0.719 0.000 1.013 95 Q CA 0.027 55.204 55.803 -1.044 0.000 0.895 95 Q CB -0.792 26.913 28.738 -1.722 0.000 1.271 95 Q HN 0.599 nan 8.270 nan 0.000 0.460 96 T N -1.706 112.494 114.554 -0.589 0.000 2.896 96 T HA 0.770 5.120 4.350 -0.000 0.000 0.297 96 T C -0.801 173.615 174.700 -0.474 0.000 1.108 96 T CA -0.727 61.116 62.100 -0.429 0.000 1.004 96 T CB 0.827 69.545 68.868 -0.251 0.000 1.159 96 T HN 0.354 nan 8.240 nan 0.000 0.499 97 F N 0.220 120.050 119.950 -0.199 0.000 2.507 97 F HA 0.710 5.237 4.527 -0.000 0.000 0.327 97 F C 1.189 176.923 175.800 -0.111 0.000 1.068 97 F CA -0.457 57.441 58.000 -0.170 0.000 0.965 97 F CB 1.825 40.681 39.000 -0.242 0.000 1.192 97 F HN 1.035 nan 8.300 nan 0.000 0.476 98 G N 0.219 109.130 108.800 0.183 0.000 2.599 98 G HA2 0.375 4.335 3.960 -0.000 0.000 0.264 98 G HA3 0.375 4.335 3.960 -0.000 0.000 0.264 98 G C 0.984 176.004 174.900 0.199 0.000 1.200 98 G CA -0.207 44.975 45.100 0.136 0.000 0.896 98 G HN 0.920 nan 8.290 nan 0.000 0.536 99 G N -1.193 107.709 108.800 0.170 0.000 2.471 99 G HA2 0.438 4.398 3.960 -0.000 0.000 0.219 99 G HA3 0.438 4.398 3.960 -0.000 0.000 0.219 99 G C 1.002 176.098 174.900 0.328 0.000 1.125 99 G CA 1.034 46.242 45.100 0.180 0.000 0.775 99 G HN 2.026 nan 8.290 nan 0.000 0.548 100 G N -2.366 106.641 108.800 0.345 0.000 2.650 100 G HA2 0.208 4.167 3.960 -0.000 0.000 0.686 100 G HA3 0.208 4.167 3.960 -0.000 0.000 0.686 100 G C -0.684 174.277 174.900 0.101 0.000 1.205 100 G CA -0.327 44.900 45.100 0.212 0.000 0.781 100 G HN 0.577 nan 8.290 nan 0.000 0.648 101 T N 1.731 116.322 114.554 0.061 0.000 2.847 101 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 101 T C 0.159 174.891 174.700 0.053 0.000 0.998 101 T CA -0.560 61.605 62.100 0.108 0.000 0.967 101 T CB 1.353 70.343 68.868 0.203 0.000 0.954 101 T HN 0.679 nan 8.240 nan 0.000 0.441 102 K N 3.587 123.998 120.400 0.017 0.000 2.276 102 K HA 0.437 4.757 4.320 -0.000 0.000 0.285 102 K C -0.833 175.797 176.600 0.050 0.000 1.062 102 K CA -0.740 55.540 56.287 -0.011 0.000 0.918 102 K CB 0.501 32.992 32.500 -0.014 0.000 1.055 102 K HN 0.296 nan 8.250 nan 0.000 0.477 103 L N 4.740 126.003 121.223 0.066 0.000 2.272 103 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 103 L C -0.986 175.921 176.870 0.063 0.000 1.032 103 L CA 0.172 55.072 54.840 0.101 0.000 0.810 103 L CB 1.205 43.392 42.059 0.213 0.000 1.205 103 L HN 0.650 nan 8.230 nan 0.000 0.422 104 E N 5.464 125.704 120.200 0.067 0.000 2.212 104 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 104 E C -0.929 175.714 176.600 0.072 0.000 0.902 104 E CA -0.971 55.475 56.400 0.077 0.000 0.779 104 E CB 2.266 32.036 29.700 0.116 0.000 1.172 104 E HN 0.383 nan 8.360 nan 0.000 0.409 105 I N 2.731 123.332 120.570 0.052 0.000 2.472 105 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 105 I C 0.073 176.210 176.117 0.033 0.000 1.016 105 I CA -0.463 60.846 61.300 0.014 0.000 1.348 105 I CB 0.382 38.353 38.000 -0.048 0.000 1.417 105 I HN 0.458 nan 8.210 nan 0.000 0.521 106 L N 6.938 128.166 121.223 0.008 0.000 2.297 106 L HA 0.400 4.740 4.340 -0.000 0.000 0.277 106 L C 0.468 177.263 176.870 -0.125 0.000 1.040 106 L CA -0.494 54.362 54.840 0.026 0.000 0.867 106 L CB 0.205 42.308 42.059 0.075 0.000 1.244 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 R N 2.437 122.681 120.500 -0.427 0.000 2.981 107 R HA 0.927 5.267 4.340 -0.000 0.000 0.228 107 R C -0.138 175.961 176.300 -0.334 0.000 1.421 107 R CA -0.771 55.088 56.100 -0.403 0.000 1.073 107 R CB 0.625 30.654 30.300 -0.451 0.000 1.568 107 R HN 0.308 nan 8.270 nan 0.000 0.514 108 A N 0.259 122.978 122.820 -0.169 0.000 2.249 108 A HA 0.238 4.558 4.320 -0.000 0.000 0.281 108 A C -0.545 177.125 177.584 0.144 0.000 1.127 108 A CA -0.607 51.435 52.037 0.009 0.000 0.833 108 A CB -0.067 18.941 19.000 0.014 0.000 1.140 108 A HN 0.733 nan 8.150 nan 0.000 0.502 109 D N 0.045 120.573 120.400 0.213 0.000 2.423 109 D HA 0.427 5.067 4.640 -0.000 0.000 0.238 109 D C -0.108 176.331 176.300 0.230 0.000 1.142 109 D CA 1.326 55.504 54.000 0.296 0.000 0.884 109 D CB 0.979 41.916 40.800 0.227 0.000 1.199 109 D HN 0.709 nan 8.370 nan 0.000 0.438 110 A N 0.989 123.972 122.820 0.272 0.000 2.429 110 A HA 0.613 4.933 4.320 -0.000 0.000 0.289 110 A C -0.578 177.058 177.584 0.086 0.000 1.043 110 A CA -0.691 51.447 52.037 0.167 0.000 0.722 110 A CB 1.391 20.500 19.000 0.181 0.000 1.243 110 A HN 0.524 nan 8.150 nan 0.000 0.415 111 A N 4.291 127.128 122.820 0.029 0.000 2.327 111 A HA 0.826 5.146 4.320 -0.000 0.000 0.283 111 A C -2.272 175.294 177.584 -0.030 0.000 1.127 111 A CA -1.570 50.422 52.037 -0.076 0.000 0.810 111 A CB -0.119 18.877 19.000 -0.007 0.000 1.066 111 A HN 0.594 nan 8.150 nan 0.000 0.492 112 P HA 0.181 nan 4.420 nan 0.000 0.271 112 P C -0.391 176.938 177.300 0.047 0.000 1.233 112 P CA 0.133 63.268 63.100 0.059 0.000 0.789 112 P CB 0.493 32.139 31.700 -0.088 0.000 0.951 113 T N 1.108 115.718 114.554 0.093 0.000 2.912 113 T HA 0.302 4.652 4.350 -0.000 0.000 0.326 113 T C -0.055 174.702 174.700 0.095 0.000 1.080 113 T CA -0.382 61.763 62.100 0.074 0.000 1.000 113 T CB 0.124 69.038 68.868 0.078 0.000 1.008 113 T HN 0.051 nan 8.240 nan 0.000 0.473 114 V N 3.213 123.159 119.914 0.052 0.000 2.649 114 V HA 0.541 4.660 4.120 -0.000 0.000 0.292 114 V C 0.354 176.486 176.094 0.062 0.000 1.055 114 V CA -0.410 61.922 62.300 0.053 0.000 1.023 114 V CB 1.513 33.320 31.823 -0.027 0.000 0.992 114 V HN 0.864 nan 8.190 nan 0.000 0.480 115 S N 4.181 119.953 115.700 0.119 0.000 2.677 115 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 115 S C -0.736 173.810 174.600 -0.091 0.000 1.159 115 S CA -0.339 57.883 58.200 0.036 0.000 1.001 115 S CB 1.559 64.977 63.200 0.363 0.000 1.032 115 S HN 0.576 nan 8.310 nan 0.000 0.487 116 I N 2.896 123.251 120.570 -0.360 0.000 2.498 116 I HA 0.729 4.899 4.170 -0.000 0.000 0.301 116 I C -1.702 174.027 176.117 -0.647 0.000 0.984 116 I CA -0.824 60.338 61.300 -0.230 0.000 1.204 116 I CB 0.635 38.634 38.000 -0.001 0.000 1.362 116 I HN 0.523 nan 8.210 nan 0.000 0.471 117 F N 6.357 126.279 119.950 -0.047 0.000 2.561 117 F HA 0.579 5.105 4.527 -0.000 0.000 0.313 117 F C -2.400 173.227 175.800 -0.288 0.000 1.126 117 F CA -1.903 55.990 58.000 -0.179 0.000 0.918 117 F CB 1.505 40.395 39.000 -0.183 0.000 1.199 117 F HN 0.278 nan 8.300 nan 0.000 0.444 118 P HA 0.326 nan 4.420 nan 0.000 0.281 118 P C -2.603 174.506 177.300 -0.318 0.000 1.249 118 P CA -1.499 61.218 63.100 -0.639 0.000 0.810 118 P CB 0.379 31.444 31.700 -1.058 0.000 1.008 119 P HA -0.036 nan 4.420 nan 0.000 0.264 119 P C 0.014 177.196 177.300 -0.197 0.000 1.179 119 P CA 0.464 63.366 63.100 -0.330 0.000 0.763 119 P CB 0.073 31.441 31.700 -0.553 0.000 0.806 120 S N 1.087 116.705 115.700 -0.136 0.000 2.584 120 S HA 0.066 4.536 4.470 -0.000 0.000 0.270 120 S C 1.480 176.042 174.600 -0.065 0.000 1.346 120 S CA 0.170 58.321 58.200 -0.082 0.000 1.018 120 S CB 0.445 63.606 63.200 -0.064 0.000 0.899 120 S HN 0.510 nan 8.310 nan 0.000 0.542 121 S N 0.967 116.646 115.700 -0.035 0.000 2.383 121 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 121 S C 1.366 175.956 174.600 -0.017 0.000 1.026 121 S CA 1.068 59.260 58.200 -0.014 0.000 0.981 121 S CB -0.804 62.395 63.200 -0.002 0.000 0.818 121 S HN 0.813 nan 8.310 nan 0.000 0.472 122 E N 1.366 121.552 120.200 -0.024 0.000 2.153 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 122 E C 2.253 178.836 176.600 -0.030 0.000 0.988 122 E CA 1.290 57.677 56.400 -0.022 0.000 0.811 122 E CB -0.240 29.447 29.700 -0.023 0.000 0.746 122 E HN 0.766 nan 8.360 nan 0.000 0.466 123 Q N 0.471 120.242 119.800 -0.047 0.000 2.049 123 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 123 Q C 2.115 178.085 176.000 -0.049 0.000 0.971 123 Q CA 0.898 56.667 55.803 -0.058 0.000 0.833 123 Q CB -0.023 28.661 28.738 -0.090 0.000 0.896 123 Q HN 0.300 nan 8.270 nan 0.000 0.434 124 L N 0.447 121.641 121.223 -0.048 0.000 2.187 124 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 124 L C 1.375 178.246 176.870 0.003 0.000 1.100 124 L CA 1.017 55.849 54.840 -0.014 0.000 0.765 124 L CB -0.247 41.825 42.059 0.020 0.000 0.904 124 L HN 0.158 nan 8.230 nan 0.000 0.437 125 T N -0.948 113.603 114.554 -0.004 0.000 3.535 125 T HA 0.104 4.454 4.350 -0.000 0.000 0.238 125 T C 0.896 175.593 174.700 -0.005 0.000 0.909 125 T CA 0.306 62.406 62.100 0.000 0.000 0.928 125 T CB -0.073 68.794 68.868 -0.002 0.000 1.134 125 T HN 0.216 nan 8.240 nan 0.000 0.627 126 S N -0.652 115.044 115.700 -0.006 0.000 2.551 126 S HA 0.354 4.824 4.470 -0.000 0.000 0.236 126 S C 1.532 176.128 174.600 -0.007 0.000 0.915 126 S CA -0.050 58.144 58.200 -0.009 0.000 1.525 126 S CB 0.567 63.757 63.200 -0.017 0.000 1.256 126 S HN 0.614 nan 8.310 nan 0.000 0.641 127 G N 1.288 110.087 108.800 -0.002 0.000 2.213 127 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.236 127 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.236 127 G C 0.349 175.247 174.900 -0.004 0.000 0.991 127 G CA -0.054 45.049 45.100 0.005 0.000 0.629 127 G HN 0.952 nan 8.290 nan 0.000 0.517 128 G N -0.425 108.360 108.800 -0.025 0.000 2.451 128 G HA2 0.763 4.723 3.960 -0.000 0.000 0.303 128 G HA3 0.763 4.723 3.960 -0.000 0.000 0.303 128 G C -0.117 174.729 174.900 -0.090 0.000 1.166 128 G CA 0.161 45.231 45.100 -0.050 0.000 0.884 128 G HN 1.656 nan 8.290 nan 0.000 0.514 129 A N 0.907 123.645 122.820 -0.138 0.000 2.876 129 A HA 0.624 4.944 4.320 -0.000 0.000 0.309 129 A C -0.100 177.291 177.584 -0.321 0.000 1.168 129 A CA -0.448 51.418 52.037 -0.285 0.000 0.762 129 A CB 0.719 19.517 19.000 -0.336 0.000 1.262 129 A HN 0.605 nan 8.150 nan 0.000 0.435 130 S N 0.831 116.364 115.700 -0.278 0.000 2.475 130 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 130 S C 0.089 174.524 174.600 -0.275 0.000 1.198 130 S CA -0.347 57.704 58.200 -0.249 0.000 1.063 130 S CB 1.190 64.286 63.200 -0.174 0.000 0.972 130 S HN 0.572 nan 8.310 nan 0.000 0.486 131 V N 5.047 124.788 119.914 -0.289 0.000 2.304 131 V HA 0.261 4.380 4.120 -0.000 0.000 0.269 131 V C 0.005 176.101 176.094 0.002 0.000 1.036 131 V CA -0.648 61.555 62.300 -0.162 0.000 0.840 131 V CB 0.803 32.503 31.823 -0.206 0.000 1.036 131 V HN 0.655 nan 8.190 nan 0.000 0.466 132 V N 3.950 123.894 119.914 0.051 0.000 2.546 132 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 132 V C 0.184 176.357 176.094 0.131 0.000 1.050 132 V CA -0.307 61.994 62.300 0.002 0.000 0.981 132 V CB 1.511 33.154 31.823 -0.300 0.000 0.990 132 V HN 0.963 nan 8.190 nan 0.000 0.474 133 c N 6.749 125.385 118.600 0.061 0.000 2.432 133 c HA 0.684 5.254 4.570 -0.000 0.000 0.334 133 c C -0.839 173.232 174.090 -0.031 0.000 1.155 133 c CA -0.745 55.596 56.329 0.021 0.000 1.335 133 c CB -0.183 42.276 42.510 -0.085 0.000 1.964 133 c HN 0.664 nan 8.230 nan 0.000 0.444 134 F N 5.928 126.005 119.950 0.212 0.000 2.408 134 F HA 0.589 5.116 4.527 0.000 0.000 0.344 134 F C 0.376 176.233 175.800 0.095 0.000 1.112 134 F CA -1.039 57.045 58.000 0.140 0.000 1.096 134 F CB 1.193 40.300 39.000 0.179 0.000 1.129 134 F HN 0.354 nan 8.300 nan 0.000 0.486 135 L N 4.285 125.688 121.223 0.300 0.000 2.445 135 L HA 0.378 4.718 4.340 -0.000 0.000 0.252 135 L C -0.604 176.494 176.870 0.379 0.000 1.105 135 L CA -0.289 54.679 54.840 0.213 0.000 0.943 135 L CB 0.143 42.225 42.059 0.039 0.000 1.277 135 L HN 0.609 nan 8.230 nan 0.000 0.465 136 N N 3.158 122.024 118.700 0.277 0.000 2.499 136 N HA 0.218 4.958 4.740 -0.000 0.000 0.281 136 N C -0.291 175.334 175.510 0.192 0.000 1.098 136 N CA -0.669 52.498 53.050 0.196 0.000 0.979 136 N CB 0.567 39.102 38.487 0.080 0.000 1.121 136 N HN 0.433 nan 8.380 nan 0.000 0.466 137 N N 1.500 120.250 118.700 0.083 0.000 2.648 137 N HA -0.182 4.558 4.740 -0.000 0.000 0.265 137 N C -1.359 174.211 175.510 0.102 0.000 1.100 137 N CA 0.915 53.977 53.050 0.019 0.000 0.715 137 N CB -1.190 37.309 38.487 0.019 0.000 0.881 137 N HN 0.438 nan 8.380 nan 0.000 0.548 138 F N -1.010 118.999 119.950 0.098 0.000 2.618 138 F HA 0.857 5.384 4.527 0.000 0.000 0.332 138 F C -0.462 175.513 175.800 0.292 0.000 1.061 138 F CA -1.326 56.699 58.000 0.041 0.000 0.974 138 F CB 1.335 40.224 39.000 -0.185 0.000 1.310 138 F HN 0.051 nan 8.300 nan 0.000 0.491 139 Y N 0.804 121.329 120.300 0.374 0.000 2.409 139 Y HA 0.464 5.014 4.550 -0.000 0.000 0.321 139 Y C -3.096 173.115 175.900 0.518 0.000 1.209 139 Y CA -2.253 56.118 58.100 0.451 0.000 1.086 139 Y CB 1.944 40.549 38.460 0.241 0.000 1.320 139 Y HN 0.427 nan 8.280 nan 0.000 0.440 140 P HA 0.091 nan 4.420 nan 0.000 0.273 140 P C -0.237 177.060 177.300 -0.007 0.000 1.258 140 P CA 0.234 62.940 63.100 -0.656 0.000 0.802 140 P CB 0.618 32.051 31.700 -0.444 0.000 1.040 141 K N -0.761 119.458 120.400 -0.301 0.000 2.400 141 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 141 K C -0.337 176.323 176.600 0.099 0.000 1.033 141 K CA 0.473 56.633 56.287 -0.212 0.000 1.021 141 K CB -0.286 31.429 32.500 -1.309 0.000 0.808 141 K HN 0.227 nan 8.250 nan 0.000 0.505 142 D N 2.193 122.552 120.400 -0.068 0.000 2.363 142 D HA 0.113 4.753 4.640 -0.000 0.000 0.263 142 D C -0.447 175.835 176.300 -0.029 0.000 1.258 142 D CA 0.580 54.533 54.000 -0.078 0.000 0.907 142 D CB 0.838 41.544 40.800 -0.156 0.000 1.107 142 D HN 0.279 nan 8.370 nan 0.000 0.495 143 I N 1.990 122.605 120.570 0.075 0.000 2.775 143 I HA 0.171 4.341 4.170 -0.000 0.000 0.295 143 I C -1.490 174.664 176.117 0.063 0.000 1.287 143 I CA -0.762 60.542 61.300 0.007 0.000 1.029 143 I CB 2.113 39.989 38.000 -0.205 0.000 1.282 143 I HN 0.071 nan 8.210 nan 0.000 0.426 144 N N 5.609 124.306 118.700 -0.005 0.000 2.342 144 N HA 0.451 5.191 4.740 -0.000 0.000 0.293 144 N C -1.419 174.068 175.510 -0.038 0.000 1.026 144 N CA -0.298 52.762 53.050 0.015 0.000 0.857 144 N CB 2.951 41.440 38.487 0.003 0.000 1.256 144 N HN 0.297 nan 8.380 nan 0.000 0.484 145 V N 1.928 121.822 119.914 -0.032 0.000 2.555 145 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 145 V C -0.666 175.382 176.094 -0.077 0.000 1.038 145 V CA -0.564 61.669 62.300 -0.112 0.000 0.887 145 V CB 1.586 33.315 31.823 -0.155 0.000 0.991 145 V HN 0.576 nan 8.190 nan 0.000 0.434 146 K N 5.808 126.120 120.400 -0.146 0.000 2.426 146 K HA 0.421 4.741 4.320 -0.000 0.000 0.254 146 K C -1.722 174.801 176.600 -0.128 0.000 0.936 146 K CA -0.615 55.636 56.287 -0.059 0.000 0.801 146 K CB 1.404 33.883 32.500 -0.035 0.000 1.139 146 K HN 0.722 nan 8.250 nan 0.000 0.424 147 W N 2.887 124.180 121.300 -0.012 0.000 2.381 147 W HA 0.403 5.063 4.660 -0.000 0.000 0.329 147 W C -0.134 176.364 176.519 -0.036 0.000 1.157 147 W CA -0.412 56.927 57.345 -0.010 0.000 1.240 147 W CB 1.263 30.728 29.460 0.009 0.000 1.199 147 W HN 0.255 nan 8.180 nan 0.000 0.579 148 K N 3.624 124.156 120.400 0.220 0.000 2.668 148 K HA 0.363 4.683 4.320 -0.000 0.000 0.246 148 K C -1.148 175.429 176.600 -0.039 0.000 0.976 148 K CA -0.573 55.744 56.287 0.050 0.000 0.902 148 K CB 1.352 33.843 32.500 -0.013 0.000 1.172 148 K HN 0.339 nan 8.250 nan 0.000 0.452 149 I N 3.181 123.657 120.570 -0.157 0.000 2.325 149 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 149 I C -0.140 175.747 176.117 -0.384 0.000 1.019 149 I CA -0.141 60.889 61.300 -0.450 0.000 1.302 149 I CB 0.888 38.522 38.000 -0.610 0.000 1.401 149 I HN 0.652 nan 8.210 nan 0.000 0.485 150 D N 5.781 125.956 120.400 -0.375 0.000 2.689 150 D HA -0.203 4.437 4.640 -0.000 0.000 0.237 150 D C 1.190 177.405 176.300 -0.141 0.000 1.148 150 D CA 1.469 55.341 54.000 -0.213 0.000 0.656 150 D CB -0.915 39.805 40.800 -0.133 0.000 1.050 150 D HN 1.113 nan 8.370 nan 0.000 0.426 151 G N -1.009 107.713 108.800 -0.130 0.000 2.328 151 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.256 151 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.256 151 G C 0.489 175.345 174.900 -0.072 0.000 1.014 151 G CA 0.831 45.880 45.100 -0.085 0.000 0.620 151 G HN 0.846 nan 8.290 nan 0.000 0.530 152 S N 0.531 116.176 115.700 -0.092 0.000 2.565 152 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 152 S C 0.421 174.985 174.600 -0.060 0.000 1.309 152 S CA 0.261 58.417 58.200 -0.073 0.000 1.043 152 S CB 1.143 64.291 63.200 -0.085 0.000 0.939 152 S HN 0.545 nan 8.310 nan 0.000 0.504 153 E N 1.699 121.882 120.200 -0.028 0.000 2.404 153 E HA 0.264 4.614 4.350 -0.000 0.000 0.261 153 E C -0.312 176.290 176.600 0.004 0.000 1.074 153 E CA -0.309 56.093 56.400 0.004 0.000 0.917 153 E CB 0.507 30.214 29.700 0.011 0.000 0.965 153 E HN 0.424 nan 8.360 nan 0.000 0.433 154 R N 1.632 122.161 120.500 0.049 0.000 2.548 154 R HA 0.173 4.513 4.340 -0.000 0.000 0.280 154 R C -0.849 175.492 176.300 0.068 0.000 1.061 154 R CA -0.121 55.998 56.100 0.032 0.000 0.915 154 R CB 1.180 31.483 30.300 0.004 0.000 1.210 154 R HN 0.676 nan 8.270 nan 0.000 0.442 155 Q N 1.344 121.165 119.800 0.034 0.000 2.143 155 Q HA 0.290 4.630 4.340 -0.000 0.000 0.242 155 Q C -0.577 175.431 176.000 0.013 0.000 0.790 155 Q CA -0.261 55.569 55.803 0.046 0.000 0.954 155 Q CB 0.892 29.660 28.738 0.049 0.000 1.155 155 Q HN 0.517 nan 8.270 nan 0.000 0.474 156 N N 0.313 119.007 118.700 -0.010 0.000 2.499 156 N HA 0.373 5.113 4.740 -0.000 0.000 0.281 156 N C 0.639 176.116 175.510 -0.055 0.000 1.098 156 N CA 0.857 53.894 53.050 -0.021 0.000 0.979 156 N CB 1.147 39.626 38.487 -0.013 0.000 1.121 156 N HN 0.228 nan 8.380 nan 0.000 0.466 157 G N -0.272 108.497 108.800 -0.052 0.000 2.184 157 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 157 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 157 G C -0.211 174.613 174.900 -0.127 0.000 0.975 157 G CA 0.103 45.154 45.100 -0.082 0.000 0.642 157 G HN 0.479 nan 8.290 nan 0.000 0.536 158 V N 1.727 121.577 119.914 -0.107 0.000 2.432 158 V HA 0.615 4.735 4.120 -0.000 0.000 0.271 158 V C 0.608 176.694 176.094 -0.014 0.000 1.046 158 V CA -0.160 62.076 62.300 -0.107 0.000 0.945 158 V CB 1.436 33.243 31.823 -0.027 0.000 0.992 158 V HN 0.309 nan 8.190 nan 0.000 0.471 159 L N 5.730 126.947 121.223 -0.011 0.000 2.385 159 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 159 L C -0.485 176.395 176.870 0.018 0.000 0.990 159 L CA -0.588 54.264 54.840 0.020 0.000 0.821 159 L CB 2.135 44.197 42.059 0.005 0.000 1.279 159 L HN 0.560 nan 8.230 nan 0.000 0.412 160 N N 1.209 119.910 118.700 0.001 0.000 2.404 160 N HA 0.566 5.306 4.740 -0.000 0.000 0.297 160 N C -1.119 174.301 175.510 -0.150 0.000 1.163 160 N CA -0.499 52.443 53.050 -0.180 0.000 0.864 160 N CB 2.312 40.552 38.487 -0.412 0.000 1.247 160 N HN 0.406 nan 8.380 nan 0.000 0.510 161 S N 0.333 115.856 115.700 -0.296 0.000 2.603 161 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 161 S C -1.716 172.860 174.600 -0.040 0.000 1.168 161 S CA -0.742 57.462 58.200 0.007 0.000 0.963 161 S CB 0.528 63.769 63.200 0.069 0.000 1.078 161 S HN 0.399 nan 8.310 nan 0.000 0.477 162 W N 3.158 124.536 121.300 0.130 0.000 2.512 162 W HA 0.400 5.060 4.660 -0.000 0.000 0.335 162 W C 0.714 177.308 176.519 0.124 0.000 1.088 162 W CA -0.785 56.651 57.345 0.153 0.000 1.236 162 W CB 1.774 31.319 29.460 0.141 0.000 1.307 162 W HN 0.732 nan 8.180 nan 0.000 0.567 163 T N -1.429 113.330 114.554 0.342 0.000 2.881 163 T HA 0.249 4.599 4.350 -0.000 0.000 0.278 163 T C -0.071 174.783 174.700 0.256 0.000 0.982 163 T CA -0.713 61.512 62.100 0.208 0.000 0.989 163 T CB 1.780 70.710 68.868 0.102 0.000 1.058 163 T HN 0.195 nan 8.240 nan 0.000 0.529 164 D N 0.387 120.877 120.400 0.149 0.000 2.387 164 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 164 D C 0.296 176.598 176.300 0.003 0.000 1.141 164 D CA -0.322 53.763 54.000 0.142 0.000 0.987 164 D CB 0.856 41.694 40.800 0.063 0.000 1.116 164 D HN 0.641 nan 8.370 nan 0.000 0.491 165 Q N 0.934 120.656 119.800 -0.129 0.000 2.304 165 Q HA -0.083 4.257 4.340 -0.000 0.000 0.301 165 Q C -0.171 175.668 176.000 -0.268 0.000 1.063 165 Q CA 0.399 55.900 55.803 -0.504 0.000 0.947 165 Q CB 0.579 29.069 28.738 -0.414 0.000 1.201 165 Q HN 0.338 nan 8.270 nan 0.000 0.389 166 D N 1.601 121.832 120.400 -0.281 0.000 2.345 166 D HA 0.009 4.649 4.640 -0.000 0.000 0.247 166 D C 0.056 176.274 176.300 -0.138 0.000 1.108 166 D CA 0.023 53.922 54.000 -0.168 0.000 0.894 166 D CB 1.170 41.876 40.800 -0.156 0.000 1.203 166 D HN 0.638 nan 8.370 nan 0.000 0.430 167 S N 3.166 118.809 115.700 -0.095 0.000 2.423 167 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 167 S C 1.377 175.941 174.600 -0.059 0.000 1.014 167 S CA 0.908 59.066 58.200 -0.070 0.000 0.965 167 S CB 0.211 63.380 63.200 -0.051 0.000 0.785 167 S HN 0.455 nan 8.310 nan 0.000 0.495 168 K N 1.008 121.370 120.400 -0.064 0.000 2.287 168 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 168 K C 1.146 177.706 176.600 -0.068 0.000 1.061 168 K CA 1.101 57.356 56.287 -0.052 0.000 0.976 168 K CB 0.109 32.586 32.500 -0.040 0.000 0.898 168 K HN 0.465 nan 8.250 nan 0.000 0.492 169 D N -1.857 118.490 120.400 -0.088 0.000 2.441 169 D HA 0.110 4.750 4.640 -0.000 0.000 0.210 169 D C -0.313 175.901 176.300 -0.144 0.000 1.102 169 D CA 0.053 53.994 54.000 -0.099 0.000 0.840 169 D CB 0.485 41.237 40.800 -0.080 0.000 0.990 169 D HN -0.110 nan 8.370 nan 0.000 0.505 170 S N -0.959 114.635 115.700 -0.177 0.000 3.476 170 S HA -0.200 4.270 4.470 -0.000 0.000 0.309 170 S C 0.514 174.937 174.600 -0.296 0.000 1.222 170 S CA 1.040 59.090 58.200 -0.250 0.000 0.922 170 S CB -2.905 60.145 63.200 -0.249 0.000 1.023 170 S HN 0.845 nan 8.310 nan 0.000 0.591 171 T N -1.368 113.030 114.554 -0.259 0.000 2.952 171 T HA 0.766 5.116 4.350 -0.000 0.000 0.286 171 T C -0.264 174.185 174.700 -0.419 0.000 1.024 171 T CA -0.695 61.285 62.100 -0.199 0.000 1.029 171 T CB 1.148 69.958 68.868 -0.096 0.000 1.094 171 T HN 0.170 nan 8.240 nan 0.000 0.515 172 Y N -0.388 119.701 120.300 -0.351 0.000 2.568 172 Y HA 0.682 5.232 4.550 0.000 0.000 0.327 172 Y C 0.652 176.092 175.900 -0.768 0.000 1.163 172 Y CA -0.823 56.982 58.100 -0.492 0.000 1.219 172 Y CB 2.304 40.464 38.460 -0.500 0.000 1.308 172 Y HN 0.757 nan 8.280 nan 0.000 0.503 173 S N 1.920 117.524 115.700 -0.160 0.000 2.540 173 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 173 S C -1.327 173.426 174.600 0.255 0.000 1.123 173 S CA -0.854 57.377 58.200 0.053 0.000 0.907 173 S CB 1.736 64.951 63.200 0.024 0.000 1.081 173 S HN 0.603 nan 8.310 nan 0.000 0.476 174 M N 2.661 122.468 119.600 0.346 0.000 2.550 174 M HA 0.589 5.069 4.480 -0.000 0.000 0.292 174 M C -1.505 174.832 176.300 0.062 0.000 1.221 174 M CA -0.488 54.826 55.300 0.023 0.000 0.873 174 M CB 2.141 34.601 32.600 -0.233 0.000 1.727 174 M HN 0.770 nan 8.290 nan 0.000 0.459 175 S N 1.583 117.265 115.700 -0.029 0.000 2.532 175 S HA 0.625 5.095 4.470 -0.000 0.000 0.299 175 S C -1.093 173.499 174.600 -0.014 0.000 1.105 175 S CA -0.635 57.642 58.200 0.128 0.000 1.018 175 S CB 1.855 65.218 63.200 0.271 0.000 1.021 175 S HN 0.633 nan 8.310 nan 0.000 0.483 176 S N 2.168 117.902 115.700 0.056 0.000 2.498 176 S HA 0.672 5.142 4.470 -0.000 0.000 0.317 176 S C -0.868 173.905 174.600 0.287 0.000 1.090 176 S CA -0.393 57.906 58.200 0.166 0.000 1.089 176 S CB 0.786 64.139 63.200 0.254 0.000 0.997 176 S HN 0.807 nan 8.310 nan 0.000 0.470 177 T N 5.400 120.028 114.554 0.123 0.000 2.791 177 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 177 T C -0.771 173.793 174.700 -0.226 0.000 0.999 177 T CA -0.418 61.672 62.100 -0.018 0.000 0.952 177 T CB 0.965 69.800 68.868 -0.056 0.000 0.938 177 T HN 0.513 nan 8.240 nan 0.000 0.444 178 L N 4.531 125.414 121.223 -0.567 0.000 2.259 178 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 178 L C -0.080 176.541 176.870 -0.416 0.000 1.051 178 L CA 0.200 54.605 54.840 -0.725 0.000 0.824 178 L CB 0.265 41.467 42.059 -1.428 0.000 1.206 178 L HN 0.543 nan 8.230 nan 0.000 0.429 179 T N 6.502 120.900 114.554 -0.260 0.000 2.799 179 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 179 T C -0.070 174.552 174.700 -0.129 0.000 0.973 179 T CA -0.242 61.749 62.100 -0.181 0.000 1.035 179 T CB 0.733 69.526 68.868 -0.125 0.000 0.932 179 T HN 0.465 nan 8.240 nan 0.000 0.469 180 L N 1.626 122.788 121.223 -0.102 0.000 2.301 180 L HA 0.654 4.994 4.340 -0.000 0.000 0.249 180 L C 0.534 177.401 176.870 -0.004 0.000 1.069 180 L CA -1.437 53.391 54.840 -0.021 0.000 0.865 180 L CB 1.922 44.016 42.059 0.059 0.000 1.467 180 L HN 0.590 nan 8.230 nan 0.000 0.419 181 T N -3.334 111.245 114.554 0.043 0.000 2.909 181 T HA 0.184 4.534 4.350 -0.000 0.000 0.289 181 T C 0.704 175.459 174.700 0.091 0.000 1.005 181 T CA -0.701 61.425 62.100 0.044 0.000 1.084 181 T CB 1.838 70.731 68.868 0.042 0.000 0.975 181 T HN 0.707 nan 8.240 nan 0.000 0.509 182 K N 0.732 121.178 120.400 0.077 0.000 2.113 182 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 182 K C 1.107 177.798 176.600 0.153 0.000 1.047 182 K CA 1.896 58.262 56.287 0.132 0.000 0.928 182 K CB -0.212 32.339 32.500 0.085 0.000 0.716 182 K HN 0.618 nan 8.250 nan 0.000 0.446 183 D N 0.371 120.828 120.400 0.095 0.000 2.117 183 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 183 D C 1.841 178.187 176.300 0.077 0.000 0.982 183 D CA 1.144 55.183 54.000 0.065 0.000 0.828 183 D CB -0.117 40.706 40.800 0.038 0.000 0.967 183 D HN 0.360 nan 8.370 nan 0.000 0.464 184 E N 0.036 120.306 120.200 0.116 0.000 2.051 184 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 184 E C 2.105 178.874 176.600 0.282 0.000 0.991 184 E CA 0.932 57.429 56.400 0.161 0.000 0.799 184 E CB -0.560 29.237 29.700 0.161 0.000 0.748 184 E HN 0.346 nan 8.360 nan 0.000 0.449 185 Y N 1.343 121.744 120.300 0.167 0.000 2.224 185 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 185 Y C 1.724 177.780 175.900 0.260 0.000 1.146 185 Y CA 2.201 60.446 58.100 0.243 0.000 1.182 185 Y CB -0.191 38.308 38.460 0.064 0.000 0.983 185 Y HN 0.142 nan 8.280 nan 0.000 0.524 186 E N 0.120 120.300 120.200 -0.032 0.000 2.274 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 186 E C 1.696 178.205 176.600 -0.150 0.000 0.996 186 E CA 0.808 57.108 56.400 -0.168 0.000 0.840 186 E CB -0.131 29.542 29.700 -0.046 0.000 0.772 186 E HN 0.604 nan 8.360 nan 0.000 0.491 187 R N 0.467 120.864 120.500 -0.172 0.000 2.325 187 R HA 0.077 4.417 4.340 -0.000 0.000 0.214 187 R C 0.139 176.095 176.300 -0.573 0.000 0.961 187 R CA 0.289 56.190 56.100 -0.332 0.000 1.086 187 R CB 0.009 30.094 30.300 -0.359 0.000 1.037 187 R HN 0.092 nan 8.270 nan 0.000 0.493 188 H N -0.705 118.314 119.070 -0.085 0.000 2.907 188 H HA 0.253 4.809 4.556 -0.000 0.000 0.361 188 H C -0.471 174.768 175.328 -0.148 0.000 1.194 188 H CA -0.933 55.023 56.048 -0.152 0.000 1.152 188 H CB 1.984 31.591 29.762 -0.258 0.000 1.867 188 H HN 0.026 nan 8.280 nan 0.000 0.561 189 N N -0.595 118.068 118.700 -0.062 0.000 2.594 189 N HA -0.042 4.698 4.740 -0.000 0.000 0.237 189 N C -0.181 175.270 175.510 -0.098 0.000 1.057 189 N CA 0.184 53.206 53.050 -0.047 0.000 0.883 189 N CB 0.856 39.319 38.487 -0.041 0.000 1.538 189 N HN 0.265 nan 8.380 nan 0.000 0.451 190 S N 0.205 115.768 115.700 -0.229 0.000 2.422 190 S HA 0.353 4.823 4.470 -0.000 0.000 0.298 190 S C -1.554 172.772 174.600 -0.456 0.000 1.118 190 S CA -0.443 57.597 58.200 -0.266 0.000 1.083 190 S CB 0.043 63.137 63.200 -0.177 0.000 0.971 190 S HN 0.211 nan 8.310 nan 0.000 0.478 191 Y N 2.945 122.980 120.300 -0.442 0.000 2.328 191 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 191 Y C 0.808 176.603 175.900 -0.176 0.000 0.958 191 Y CA -0.604 57.330 58.100 -0.276 0.000 1.167 191 Y CB 1.864 40.103 38.460 -0.368 0.000 1.151 191 Y HN 0.673 nan 8.280 nan 0.000 0.470 192 T N 0.068 114.670 114.554 0.079 0.000 2.887 192 T HA 0.530 4.879 4.350 -0.000 0.000 0.288 192 T C -0.975 173.649 174.700 -0.126 0.000 1.021 192 T CA -0.767 61.326 62.100 -0.011 0.000 1.000 192 T CB 1.426 70.257 68.868 -0.062 0.000 1.034 192 T HN 0.706 nan 8.240 nan 0.000 0.467 193 c N 3.189 121.587 118.600 -0.337 0.000 2.298 193 c HA 0.628 5.198 4.570 -0.000 0.000 0.323 193 c C -0.263 173.588 174.090 -0.399 0.000 1.284 193 c CA -0.334 55.570 56.329 -0.708 0.000 1.577 193 c CB -0.370 41.642 42.510 -0.830 0.000 2.249 193 c HN 1.026 nan 8.230 nan 0.000 0.497 194 E N 3.463 123.444 120.200 -0.367 0.000 2.165 194 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 194 E C -0.726 175.755 176.600 -0.198 0.000 0.889 194 E CA -0.218 56.053 56.400 -0.216 0.000 0.756 194 E CB 1.826 31.439 29.700 -0.144 0.000 1.131 194 E HN 0.826 nan 8.360 nan 0.000 0.411 195 A N 2.982 125.708 122.820 -0.156 0.000 2.287 195 A HA 0.495 4.815 4.320 -0.000 0.000 0.317 195 A C -0.392 177.141 177.584 -0.085 0.000 1.220 195 A CA -0.537 51.417 52.037 -0.139 0.000 0.835 195 A CB 1.162 20.068 19.000 -0.156 0.000 1.180 195 A HN 0.467 nan 8.150 nan 0.000 0.500 196 T N 3.428 117.942 114.554 -0.067 0.000 2.770 196 T HA 0.551 4.900 4.350 -0.000 0.000 0.283 196 T C -0.709 173.992 174.700 0.001 0.000 0.988 196 T CA -0.078 62.004 62.100 -0.030 0.000 0.957 196 T CB 0.309 69.156 68.868 -0.036 0.000 0.930 196 T HN 0.719 nan 8.240 nan 0.000 0.443 197 H N 1.976 120.996 119.070 -0.084 0.000 3.012 197 H HA 0.316 4.872 4.556 -0.000 0.000 0.367 197 H C 0.779 176.091 175.328 -0.028 0.000 1.211 197 H CA -0.715 55.286 56.048 -0.078 0.000 1.139 197 H CB 1.874 31.563 29.762 -0.122 0.000 1.838 197 H HN 0.585 nan 8.280 nan 0.000 0.550 198 K N 1.153 121.297 120.400 -0.426 0.000 2.207 198 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 198 K C 1.059 177.719 176.600 0.101 0.000 1.046 198 K CA 2.381 58.573 56.287 -0.158 0.000 0.929 198 K CB -0.141 32.200 32.500 -0.265 0.000 0.720 198 K HN 0.661 nan 8.250 nan 0.000 0.463 199 T N -2.068 112.712 114.554 0.377 0.000 3.163 199 T HA 0.023 4.373 4.350 -0.000 0.000 0.260 199 T C 0.572 175.352 174.700 0.133 0.000 1.156 199 T CA 0.326 62.573 62.100 0.246 0.000 1.072 199 T CB 0.032 69.038 68.868 0.230 0.000 0.937 199 T HN 0.123 nan 8.240 nan 0.000 0.528 200 S N -0.224 115.539 115.700 0.105 0.000 2.556 200 S HA 0.404 4.874 4.470 -0.000 0.000 0.280 200 S C 0.860 175.479 174.600 0.031 0.000 1.141 200 S CA -0.073 58.160 58.200 0.055 0.000 0.883 200 S CB 1.235 64.463 63.200 0.045 0.000 1.103 200 S HN 0.347 nan 8.310 nan 0.000 0.453 201 T N 0.549 115.113 114.554 0.018 0.000 2.942 201 T HA 0.125 4.475 4.350 -0.000 0.000 0.265 201 T C 0.898 175.598 174.700 -0.000 0.000 1.062 201 T CA 0.929 63.032 62.100 0.005 0.000 1.139 201 T CB -0.545 68.325 68.868 0.004 0.000 0.883 201 T HN 0.912 nan 8.240 nan 0.000 0.468 202 S N 3.584 119.285 115.700 0.001 0.000 2.430 202 S HA 0.490 4.959 4.470 -0.000 0.000 0.289 202 S C -2.477 172.117 174.600 -0.009 0.000 1.143 202 S CA -1.631 56.566 58.200 -0.006 0.000 1.067 202 S CB 0.672 63.869 63.200 -0.005 0.000 0.964 202 S HN 0.296 nan 8.310 nan 0.000 0.485 203 P HA 0.082 nan 4.420 nan 0.000 0.267 203 P C -0.544 176.735 177.300 -0.036 0.000 1.195 203 P CA -0.180 62.902 63.100 -0.030 0.000 0.773 203 P CB 0.499 32.173 31.700 -0.044 0.000 0.837 204 I N 1.868 122.410 120.570 -0.047 0.000 2.312 204 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 204 I C 0.654 176.726 176.117 -0.074 0.000 1.031 204 I CA -0.838 60.432 61.300 -0.050 0.000 1.293 204 I CB 1.306 39.278 38.000 -0.047 0.000 1.403 204 I HN 0.138 nan 8.210 nan 0.000 0.484 205 V N 4.553 124.427 119.914 -0.066 0.000 2.513 205 V HA 0.659 4.779 4.120 -0.000 0.000 0.299 205 V C -0.465 175.586 176.094 -0.072 0.000 1.035 205 V CA -0.582 61.669 62.300 -0.082 0.000 0.889 205 V CB 1.809 33.591 31.823 -0.068 0.000 0.988 205 V HN 0.563 nan 8.190 nan 0.000 0.440 206 K N 2.965 123.310 120.400 -0.091 0.000 2.464 206 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 206 K C -0.669 175.906 176.600 -0.043 0.000 0.933 206 K CA -0.137 56.112 56.287 -0.063 0.000 0.801 206 K CB 2.336 34.790 32.500 -0.077 0.000 1.271 206 K HN 1.246 nan 8.250 nan 0.000 0.430 207 S N 0.833 116.542 115.700 0.016 0.000 2.661 207 S HA 0.816 5.286 4.470 -0.000 0.000 0.268 207 S C -1.306 173.397 174.600 0.172 0.000 1.162 207 S CA -0.922 57.313 58.200 0.059 0.000 0.817 207 S CB 1.340 64.524 63.200 -0.027 0.000 1.141 207 S HN 0.524 nan 8.310 nan 0.000 0.477 208 F N -0.869 119.132 119.950 0.086 0.000 2.693 208 F HA 0.762 5.289 4.527 0.000 0.000 0.309 208 F C -1.810 174.073 175.800 0.139 0.000 1.129 208 F CA -0.955 57.095 58.000 0.083 0.000 0.948 208 F CB 1.040 40.081 39.000 0.069 0.000 1.315 208 F HN 0.574 nan 8.300 nan 0.000 0.447 209 N N 1.961 120.781 118.700 0.200 0.000 2.342 209 N HA 0.361 5.101 4.740 -0.000 0.000 0.293 209 N C 0.279 175.966 175.510 0.295 0.000 1.026 209 N CA -0.741 52.372 53.050 0.106 0.000 0.857 209 N CB 2.473 40.996 38.487 0.061 0.000 1.256 209 N HN 0.732 nan 8.380 nan 0.000 0.484 210 R N 0.644 121.303 120.500 0.265 0.000 2.170 210 R HA -0.061 4.279 4.340 -0.000 0.000 0.242 210 R C 1.011 177.405 176.300 0.156 0.000 1.145 210 R CA 1.177 57.439 56.100 0.270 0.000 0.984 210 R CB 0.018 30.386 30.300 0.112 0.000 0.869 210 R HN 0.610 nan 8.270 nan 0.000 0.455 211 A N 0.000 122.884 122.820 0.106 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.078 52.037 0.068 0.000 0.836 211 A CB 0.000 19.022 19.000 0.037 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486