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 1a2z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKVLITGFE PFGGDSKNPT EQIAKYFDRK QIGNAMVYGR VLPVSVKRAT DATA SEQUENCE IELKRYLEEI KPEIVINLGL APTYSNITVE RIAVNIIDAR IPDNDGYQPI DATA SEQUENCE DEKIEEDAPL AYMATLPVRA ITKTLRDNGI PATISYSAGT YLCNYVMFKT DATA SEQUENCE LHFSKIEGYP LKAGFIHVPY TPDQVVNKFF LLGKNTPSMC LEAEIKAIEL DATA SEQUENCE AVKVSLDYLE KDRDDIKIPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 2.996 123.408 120.400 0.020 0.000 2.126 2 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 2 K C -1.003 175.630 176.600 0.054 0.000 1.007 2 K CA -0.350 55.950 56.287 0.021 0.000 0.928 2 K CB 1.002 33.511 32.500 0.014 0.000 1.013 2 K HN 0.527 nan 8.250 nan 0.000 0.473 3 K N 0.957 121.384 120.400 0.045 0.000 2.323 3 K HA 0.424 4.744 4.320 -0.000 0.000 0.259 3 K C -1.228 175.403 176.600 0.053 0.000 0.947 3 K CA -0.819 55.529 56.287 0.102 0.000 0.819 3 K CB 1.917 34.398 32.500 -0.031 0.000 1.109 3 K HN 0.129 nan 8.250 nan 0.000 0.429 4 V N 4.009 123.991 119.914 0.114 0.000 2.417 4 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 4 V C -0.831 175.302 176.094 0.066 0.000 1.024 4 V CA -0.985 61.339 62.300 0.039 0.000 0.861 4 V CB 1.484 33.303 31.823 -0.008 0.000 0.985 4 V HN 0.551 nan 8.190 nan 0.000 0.436 5 L N 7.027 128.238 121.223 -0.019 0.000 2.272 5 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 5 L C -0.574 176.245 176.870 -0.084 0.000 1.032 5 L CA 0.289 55.104 54.840 -0.040 0.000 0.810 5 L CB 0.906 42.906 42.059 -0.098 0.000 1.205 5 L HN 0.535 nan 8.230 nan 0.000 0.422 6 I N 4.739 125.260 120.570 -0.081 0.000 2.362 6 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 6 I C 0.034 176.066 176.117 -0.142 0.000 0.994 6 I CA -0.456 60.773 61.300 -0.119 0.000 1.158 6 I CB 1.864 39.812 38.000 -0.086 0.000 1.315 6 I HN 0.715 nan 8.210 nan 0.000 0.451 7 T N 2.066 116.505 114.554 -0.192 0.000 2.925 7 T HA 0.838 5.188 4.350 -0.000 0.000 0.285 7 T C -0.032 174.517 174.700 -0.252 0.000 1.021 7 T CA -0.724 61.236 62.100 -0.233 0.000 1.042 7 T CB 2.228 70.933 68.868 -0.272 0.000 1.037 7 T HN 0.703 nan 8.240 nan 0.000 0.481 8 G N 0.280 108.935 108.800 -0.242 0.000 3.105 8 G HA2 0.736 4.696 3.960 -0.000 0.000 0.277 8 G HA3 0.736 4.696 3.960 -0.000 0.000 0.277 8 G C -1.858 172.885 174.900 -0.261 0.000 1.375 8 G CA -1.049 43.956 45.100 -0.159 0.000 0.962 8 G HN 0.603 nan 8.290 nan 0.000 0.541 9 F N -0.018 119.979 119.950 0.078 0.000 2.577 9 F HA 0.409 4.935 4.527 -0.000 0.000 0.318 9 F C 0.668 176.550 175.800 0.136 0.000 1.065 9 F CA -0.813 57.246 58.000 0.099 0.000 0.929 9 F CB 2.113 41.165 39.000 0.086 0.000 1.237 9 F HN 0.709 nan 8.300 nan 0.000 0.468 10 E N 1.654 122.072 120.200 0.364 0.000 2.397 10 E HA 0.332 4.682 4.350 -0.000 0.000 0.254 10 E C -2.721 174.088 176.600 0.349 0.000 1.231 10 E CA -1.821 54.744 56.400 0.275 0.000 0.954 10 E CB -0.160 29.672 29.700 0.221 0.000 1.024 10 E HN 0.135 nan 8.360 nan 0.000 0.481 11 P HA 0.105 nan 4.420 nan 0.000 0.271 11 P C -1.091 176.411 177.300 0.337 0.000 1.216 11 P CA 0.098 63.351 63.100 0.255 0.000 0.776 11 P CB 0.152 31.932 31.700 0.134 0.000 0.881 12 F N -1.901 118.106 119.950 0.096 0.000 2.715 12 F HA 0.711 5.238 4.527 0.000 0.000 0.318 12 F C 0.857 176.702 175.800 0.075 0.000 1.141 12 F CA -0.826 57.227 58.000 0.089 0.000 0.950 12 F CB 0.277 39.340 39.000 0.105 0.000 1.374 12 F HN 0.529 nan 8.300 nan 0.000 0.477 13 G N -0.057 108.771 108.800 0.047 0.000 2.203 13 G HA2 0.236 4.196 3.960 -0.000 0.000 0.263 13 G HA3 0.236 4.196 3.960 -0.000 0.000 0.263 13 G C 1.252 176.093 174.900 -0.099 0.000 1.012 13 G CA 1.226 46.285 45.100 -0.068 0.000 0.749 13 G HN 2.701 nan 8.290 nan 0.000 0.512 14 G N -1.536 107.230 108.800 -0.057 0.000 2.232 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 14 G C 0.044 174.908 174.900 -0.060 0.000 0.996 14 G CA 0.534 45.609 45.100 -0.042 0.000 0.626 14 G HN 0.798 nan 8.290 nan 0.000 0.509 15 D N 0.552 120.887 120.400 -0.109 0.000 2.302 15 D HA 0.485 5.125 4.640 -0.000 0.000 0.248 15 D C 1.256 177.531 176.300 -0.041 0.000 1.094 15 D CA 0.556 54.505 54.000 -0.084 0.000 0.897 15 D CB 1.702 42.453 40.800 -0.082 0.000 1.200 15 D HN 0.077 nan 8.370 nan 0.000 0.429 16 S N 1.834 117.518 115.700 -0.026 0.000 2.406 16 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 16 S C 0.599 175.214 174.600 0.026 0.000 1.020 16 S CA 1.009 59.209 58.200 0.001 0.000 0.965 16 S CB 0.268 63.463 63.200 -0.009 0.000 0.798 16 S HN 0.310 nan 8.310 nan 0.000 0.488 17 K N 0.660 121.079 120.400 0.031 0.000 2.352 17 K HA 0.415 4.735 4.320 -0.000 0.000 0.240 17 K C -1.347 175.311 176.600 0.097 0.000 1.017 17 K CA -0.892 55.433 56.287 0.062 0.000 0.851 17 K CB 1.099 33.629 32.500 0.049 0.000 1.261 17 K HN 0.014 nan 8.250 nan 0.000 0.451 18 N N 1.802 120.581 118.700 0.132 0.000 2.519 18 N HA 0.205 4.945 4.740 -0.000 0.000 0.286 18 N C -2.265 173.336 175.510 0.152 0.000 1.079 18 N CA -1.996 51.163 53.050 0.182 0.000 0.878 18 N CB 1.652 40.305 38.487 0.276 0.000 1.375 18 N HN 0.182 nan 8.380 nan 0.000 0.514 19 P HA -0.115 nan 4.420 nan 0.000 0.221 19 P C 1.116 178.477 177.300 0.102 0.000 1.145 19 P CA 1.339 64.499 63.100 0.100 0.000 0.795 19 P CB 0.006 31.762 31.700 0.092 0.000 0.775 20 T N -2.698 111.937 114.554 0.136 0.000 2.962 20 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 20 T C 1.864 176.625 174.700 0.102 0.000 1.088 20 T CA 1.019 63.189 62.100 0.117 0.000 1.127 20 T CB -0.710 68.238 68.868 0.134 0.000 0.883 20 T HN 0.223 nan 8.240 nan 0.000 0.493 21 E N 1.370 121.642 120.200 0.121 0.000 2.047 21 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 21 E C 2.388 179.032 176.600 0.073 0.000 0.987 21 E CA 1.181 57.639 56.400 0.096 0.000 0.799 21 E CB -0.222 29.546 29.700 0.114 0.000 0.752 21 E HN 0.706 nan 8.360 nan 0.000 0.449 22 Q N 0.174 120.015 119.800 0.069 0.000 2.124 22 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 22 Q C 2.325 178.361 176.000 0.060 0.000 0.977 22 Q CA 1.549 57.382 55.803 0.051 0.000 0.850 22 Q CB -0.110 28.644 28.738 0.028 0.000 0.901 22 Q HN 0.409 nan 8.270 nan 0.000 0.429 23 I N 0.791 121.404 120.570 0.071 0.000 2.202 23 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 23 I C 2.482 178.727 176.117 0.214 0.000 1.091 23 I CA 0.973 62.344 61.300 0.119 0.000 1.368 23 I CB -0.475 37.617 38.000 0.155 0.000 1.058 23 I HN 0.172 nan 8.210 nan 0.000 0.410 24 A N 0.983 123.890 122.820 0.145 0.000 1.883 24 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 24 A C 2.314 179.952 177.584 0.090 0.000 1.186 24 A CA 1.873 53.977 52.037 0.113 0.000 0.624 24 A CB -0.532 18.478 19.000 0.016 0.000 0.822 24 A HN 0.346 nan 8.150 nan 0.000 0.444 25 K N -1.914 118.522 120.400 0.060 0.000 2.097 25 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 25 K C 1.957 178.561 176.600 0.007 0.000 1.050 25 K CA 1.542 57.844 56.287 0.024 0.000 0.938 25 K CB -0.355 32.159 32.500 0.024 0.000 0.718 25 K HN 0.643 nan 8.250 nan 0.000 0.442 26 Y N 0.492 120.721 120.300 -0.119 0.000 2.145 26 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 26 Y C 1.665 177.390 175.900 -0.291 0.000 1.145 26 Y CA 1.533 59.483 58.100 -0.249 0.000 1.148 26 Y CB -0.189 38.037 38.460 -0.390 0.000 0.981 26 Y HN -0.097 nan 8.280 nan 0.000 0.507 27 F N 0.608 120.555 119.950 -0.005 0.000 2.558 27 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 27 F C 0.851 176.551 175.800 -0.167 0.000 1.119 27 F CA 0.754 58.692 58.000 -0.103 0.000 1.451 27 F CB -0.735 38.278 39.000 0.023 0.000 1.091 27 F HN 0.003 nan 8.300 nan 0.000 0.563 28 D N 0.518 120.907 120.400 -0.017 0.000 2.493 28 D HA 0.044 4.683 4.640 -0.000 0.000 0.240 28 D C 0.663 176.867 176.300 -0.161 0.000 1.142 28 D CA 0.448 54.394 54.000 -0.090 0.000 0.872 28 D CB 0.328 41.075 40.800 -0.088 0.000 1.173 28 D HN 0.181 nan 8.370 nan 0.000 0.467 29 R N 0.500 120.863 120.500 -0.228 0.000 3.951 29 R HA -0.187 4.153 4.340 -0.000 0.000 0.352 29 R C -0.246 175.946 176.300 -0.179 0.000 1.178 29 R CA 0.740 56.695 56.100 -0.242 0.000 0.949 29 R CB -1.514 28.667 30.300 -0.198 0.000 1.452 29 R HN 0.479 nan 8.270 nan 0.000 0.540 30 K N 1.592 121.911 120.400 -0.135 0.000 2.143 30 K HA 0.218 4.538 4.320 -0.000 0.000 0.272 30 K C 0.100 176.673 176.600 -0.045 0.000 1.001 30 K CA -0.458 55.777 56.287 -0.087 0.000 0.915 30 K CB 1.524 33.993 32.500 -0.052 0.000 1.047 30 K HN 0.057 nan 8.250 nan 0.000 0.458 31 Q N 3.076 122.855 119.800 -0.034 0.000 2.243 31 Q HA 0.368 4.708 4.340 -0.000 0.000 0.252 31 Q C -1.130 174.878 176.000 0.013 0.000 0.909 31 Q CA -0.377 55.416 55.803 -0.018 0.000 0.922 31 Q CB 0.782 29.506 28.738 -0.023 0.000 1.215 31 Q HN 0.508 nan 8.270 nan 0.000 0.427 32 I N 4.701 125.278 120.570 0.011 0.000 2.439 32 I HA 0.425 4.594 4.170 -0.000 0.000 0.285 32 I C 0.706 176.826 176.117 0.006 0.000 1.021 32 I CA -0.332 60.979 61.300 0.017 0.000 1.091 32 I CB 1.381 39.379 38.000 -0.002 0.000 1.242 32 I HN 1.041 nan 8.210 nan 0.000 0.439 33 G N 5.643 114.450 108.800 0.012 0.000 2.596 33 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.295 33 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.295 33 G C 0.401 175.304 174.900 0.005 0.000 1.240 33 G CA 0.685 45.790 45.100 0.009 0.000 0.985 33 G HN 0.742 nan 8.290 nan 0.000 0.555 34 N N 1.823 120.526 118.700 0.005 0.000 2.362 34 N HA 0.500 5.239 4.740 -0.000 0.000 0.211 34 N C 0.234 175.749 175.510 0.008 0.000 1.170 34 N CA 0.444 53.497 53.050 0.004 0.000 0.828 34 N CB -0.070 38.420 38.487 0.004 0.000 1.034 34 N HN 0.877 nan 8.380 nan 0.000 0.475 35 A N 0.459 123.284 122.820 0.007 0.000 2.413 35 A HA 0.628 4.948 4.320 -0.000 0.000 0.307 35 A C -0.952 176.639 177.584 0.011 0.000 1.087 35 A CA -0.615 51.432 52.037 0.016 0.000 0.750 35 A CB 1.274 20.280 19.000 0.011 0.000 1.296 35 A HN 0.196 nan 8.150 nan 0.000 0.423 36 M N 2.569 122.188 119.600 0.032 0.000 2.180 36 M HA 0.544 5.024 4.480 -0.000 0.000 0.350 36 M C -1.190 175.117 176.300 0.013 0.000 1.125 36 M CA -0.551 54.740 55.300 -0.015 0.000 1.031 36 M CB 0.887 33.466 32.600 -0.035 0.000 1.623 36 M HN 0.363 nan 8.290 nan 0.000 0.451 37 V N 6.333 126.202 119.914 -0.075 0.000 2.539 37 V HA 0.374 4.494 4.120 -0.000 0.000 0.292 37 V C -1.112 174.879 176.094 -0.172 0.000 1.045 37 V CA -0.429 61.861 62.300 -0.016 0.000 0.945 37 V CB 1.163 32.984 31.823 -0.003 0.000 0.993 37 V HN 0.705 nan 8.190 nan 0.000 0.464 38 Y N 1.864 122.125 120.300 -0.064 0.000 2.345 38 Y HA 0.657 5.207 4.550 0.000 0.000 0.331 38 Y C 0.674 176.504 175.900 -0.118 0.000 0.959 38 Y CA -0.583 57.463 58.100 -0.090 0.000 1.204 38 Y CB 1.940 40.335 38.460 -0.108 0.000 1.135 38 Y HN 0.709 nan 8.280 nan 0.000 0.477 39 G N 4.680 113.471 108.800 -0.015 0.000 2.368 39 G HA2 0.691 4.651 3.960 -0.000 0.000 0.320 39 G HA3 0.691 4.651 3.960 -0.000 0.000 0.320 39 G C -0.589 174.230 174.900 -0.136 0.000 1.158 39 G CA -0.750 44.325 45.100 -0.042 0.000 0.912 39 G HN 0.359 nan 8.290 nan 0.000 0.456 40 R N 1.450 121.813 120.500 -0.229 0.000 2.744 40 R HA 0.505 4.845 4.340 -0.000 0.000 0.279 40 R C -1.226 174.948 176.300 -0.209 0.000 0.977 40 R CA -0.853 55.034 56.100 -0.355 0.000 0.906 40 R CB 2.319 32.045 30.300 -0.957 0.000 1.197 40 R HN 0.316 nan 8.270 nan 0.000 0.463 41 V N 4.182 124.034 119.914 -0.105 0.000 2.370 41 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 41 V C 0.386 176.490 176.094 0.017 0.000 1.023 41 V CA -0.697 61.579 62.300 -0.040 0.000 0.857 41 V CB 1.435 33.272 31.823 0.023 0.000 0.985 41 V HN 0.476 nan 8.190 nan 0.000 0.443 42 L N 7.259 128.433 121.223 -0.081 0.000 2.375 42 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 42 L C -2.089 174.872 176.870 0.151 0.000 1.058 42 L CA -1.845 52.990 54.840 -0.008 0.000 0.803 42 L CB 1.924 43.835 42.059 -0.247 0.000 1.212 42 L HN 0.411 nan 8.230 nan 0.000 0.451 43 P HA 0.066 nan 4.420 nan 0.000 0.277 43 P C -0.643 176.831 177.300 0.289 0.000 1.240 43 P CA -0.306 62.921 63.100 0.211 0.000 0.798 43 P CB 1.313 33.088 31.700 0.125 0.000 0.979 44 V N 2.159 122.181 119.914 0.180 0.000 2.223 44 V HA 0.241 4.361 4.120 -0.000 0.000 0.249 44 V C 0.747 176.790 176.094 -0.086 0.000 1.233 44 V CA 0.640 62.900 62.300 -0.067 0.000 1.131 44 V CB -0.730 30.967 31.823 -0.211 0.000 1.298 44 V HN 0.732 nan 8.190 nan 0.000 0.498 45 S N 3.174 118.834 115.700 -0.067 0.000 2.653 45 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 45 S C 0.518 175.056 174.600 -0.103 0.000 1.153 45 S CA -0.489 57.672 58.200 -0.064 0.000 1.036 45 S CB 1.808 65.010 63.200 0.004 0.000 1.103 45 S HN 0.120 nan 8.310 nan 0.000 0.466 46 V N 6.464 126.255 119.914 -0.205 0.000 2.252 46 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 46 V C 2.540 178.532 176.094 -0.170 0.000 1.056 46 V CA 2.246 64.300 62.300 -0.411 0.000 1.022 46 V CB -0.588 31.031 31.823 -0.340 0.000 0.641 46 V HN 0.849 nan 8.190 nan 0.000 0.445 47 K N -0.387 119.948 120.400 -0.108 0.000 2.057 47 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 47 K C 2.342 178.942 176.600 0.000 0.000 1.050 47 K CA 1.392 57.638 56.287 -0.067 0.000 0.935 47 K CB -0.211 32.194 32.500 -0.158 0.000 0.715 47 K HN 0.405 nan 8.250 nan 0.000 0.439 48 R N -0.045 120.455 120.500 0.002 0.000 2.173 48 R HA 0.121 4.460 4.340 -0.000 0.000 0.208 48 R C 2.254 178.587 176.300 0.055 0.000 1.035 48 R CA 0.625 56.737 56.100 0.020 0.000 1.004 48 R CB 0.012 30.320 30.300 0.014 0.000 0.917 48 R HN 0.122 nan 8.270 nan 0.000 0.462 49 A N 0.865 123.748 122.820 0.105 0.000 1.969 49 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 49 A C 2.008 179.688 177.584 0.160 0.000 1.169 49 A CA 1.676 53.809 52.037 0.161 0.000 0.635 49 A CB -0.624 18.543 19.000 0.277 0.000 0.810 49 A HN 0.231 nan 8.150 nan 0.000 0.445 50 T N 0.501 115.189 114.554 0.224 0.000 2.720 50 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 50 T C 1.788 176.520 174.700 0.054 0.000 1.037 50 T CA 1.617 63.817 62.100 0.168 0.000 1.144 50 T CB -0.441 68.550 68.868 0.205 0.000 0.864 50 T HN 0.445 nan 8.240 nan 0.000 0.444 51 I N 0.873 121.461 120.570 0.030 0.000 2.202 51 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 51 I C 2.789 178.843 176.117 -0.106 0.000 1.091 51 I CA 1.062 62.348 61.300 -0.024 0.000 1.368 51 I CB -0.314 37.673 38.000 -0.022 0.000 1.058 51 I HN 0.100 nan 8.210 nan 0.000 0.410 52 E N 0.589 120.707 120.200 -0.136 0.000 2.072 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 52 E C 2.110 178.447 176.600 -0.438 0.000 0.985 52 E CA 1.106 57.305 56.400 -0.335 0.000 0.801 52 E CB -0.546 29.018 29.700 -0.226 0.000 0.750 52 E HN 0.325 nan 8.360 nan 0.000 0.452 53 L N 1.667 122.798 121.223 -0.153 0.000 2.046 53 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 53 L C 2.267 179.041 176.870 -0.160 0.000 1.077 53 L CA 1.901 56.695 54.840 -0.077 0.000 0.747 53 L CB -0.375 41.666 42.059 -0.031 0.000 0.896 53 L HN -0.034 nan 8.230 nan 0.000 0.432 54 K N -0.858 119.459 120.400 -0.138 0.000 2.057 54 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 54 K C 2.445 178.977 176.600 -0.112 0.000 1.049 54 K CA 1.096 57.317 56.287 -0.109 0.000 0.931 54 K CB -0.202 32.307 32.500 0.016 0.000 0.714 54 K HN 0.234 nan 8.250 nan 0.000 0.440 55 R N 0.004 120.399 120.500 -0.173 0.000 2.080 55 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 55 R C 2.192 178.415 176.300 -0.128 0.000 1.137 55 R CA 1.904 57.896 56.100 -0.180 0.000 0.943 55 R CB -0.597 29.517 30.300 -0.310 0.000 0.846 55 R HN 0.285 nan 8.270 nan 0.000 0.431 56 Y N 0.988 121.242 120.300 -0.077 0.000 2.165 56 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 56 Y C 2.406 178.223 175.900 -0.139 0.000 1.155 56 Y CA 0.984 59.024 58.100 -0.099 0.000 1.164 56 Y CB -0.777 37.619 38.460 -0.106 0.000 0.978 56 Y HN 0.039 nan 8.280 nan 0.000 0.513 57 L N -0.307 120.868 121.223 -0.081 0.000 2.017 57 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 57 L C 2.309 179.222 176.870 0.072 0.000 1.073 57 L CA 1.642 56.343 54.840 -0.233 0.000 0.745 57 L CB -0.527 40.958 42.059 -0.957 0.000 0.894 57 L HN 0.222 nan 8.230 nan 0.000 0.432 58 E N -0.292 119.976 120.200 0.114 0.000 2.106 58 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 58 E C 2.094 178.771 176.600 0.128 0.000 0.984 58 E CA 0.964 57.532 56.400 0.279 0.000 0.806 58 E CB 0.060 29.892 29.700 0.221 0.000 0.750 58 E HN 0.515 nan 8.360 nan 0.000 0.458 59 E N 0.269 120.504 120.200 0.058 0.000 2.076 59 E HA -0.091 4.258 4.350 -0.000 0.000 0.190 59 E C 2.051 178.620 176.600 -0.052 0.000 0.979 59 E CA 0.734 57.144 56.400 0.016 0.000 0.807 59 E CB 0.132 29.856 29.700 0.041 0.000 0.761 59 E HN 0.277 nan 8.360 nan 0.000 0.454 60 I N 0.472 120.983 120.570 -0.098 0.000 2.703 60 I HA -0.080 4.090 4.170 -0.000 0.000 0.259 60 I C 0.165 176.130 176.117 -0.253 0.000 1.151 60 I CA 0.227 61.358 61.300 -0.282 0.000 1.470 60 I CB 0.096 37.817 38.000 -0.465 0.000 1.112 60 I HN -0.091 nan 8.210 nan 0.000 0.437 61 K N 0.725 121.040 120.400 -0.141 0.000 3.419 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.272 61 K C -2.310 174.192 176.600 -0.163 0.000 0.973 61 K CA -0.167 55.960 56.287 -0.267 0.000 0.749 61 K CB -1.726 30.403 32.500 -0.618 0.000 1.403 61 K HN 0.291 nan 8.250 nan 0.000 0.456 62 P HA -0.015 nan 4.420 nan 0.000 0.269 62 P C 0.235 177.554 177.300 0.032 0.000 1.209 62 P CA 0.320 63.387 63.100 -0.056 0.000 0.776 62 P CB 0.765 32.425 31.700 -0.068 0.000 0.876 63 E N 1.198 121.400 120.200 0.003 0.000 2.158 63 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 63 E C 0.465 177.077 176.600 0.021 0.000 0.982 63 E CA 0.995 57.409 56.400 0.025 0.000 0.823 63 E CB -0.056 29.649 29.700 0.008 0.000 0.766 63 E HN 0.476 nan 8.360 nan 0.000 0.468 64 I N 0.069 120.638 120.570 -0.001 0.000 2.647 64 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 64 I C -1.219 174.874 176.117 -0.040 0.000 1.078 64 I CA -1.049 60.240 61.300 -0.019 0.000 1.048 64 I CB 2.603 40.588 38.000 -0.025 0.000 1.239 64 I HN -0.323 nan 8.210 nan 0.000 0.421 65 V N 6.575 126.456 119.914 -0.056 0.000 2.638 65 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 65 V C -0.458 175.576 176.094 -0.100 0.000 1.052 65 V CA -0.428 61.823 62.300 -0.082 0.000 0.885 65 V CB 2.354 34.123 31.823 -0.090 0.000 0.999 65 V HN 0.449 nan 8.190 nan 0.000 0.424 66 I N 4.751 125.241 120.570 -0.133 0.000 2.420 66 I HA 0.402 4.572 4.170 -0.000 0.000 0.282 66 I C -0.423 175.546 176.117 -0.247 0.000 1.019 66 I CA -0.487 60.708 61.300 -0.175 0.000 1.130 66 I CB 1.515 39.405 38.000 -0.182 0.000 1.262 66 I HN 0.561 nan 8.210 nan 0.000 0.454 67 N N 7.571 126.087 118.700 -0.306 0.000 2.499 67 N HA 0.514 5.253 4.740 -0.000 0.000 0.281 67 N C -0.680 174.237 175.510 -0.987 0.000 1.098 67 N CA -0.225 52.548 53.050 -0.461 0.000 0.979 67 N CB 2.092 40.441 38.487 -0.229 0.000 1.121 67 N HN 0.414 nan 8.380 nan 0.000 0.466 68 L N 0.486 121.267 121.223 -0.737 0.000 2.330 68 L HA 0.779 5.119 4.340 -0.000 0.000 0.271 68 L C 0.820 177.498 176.870 -0.320 0.000 1.013 68 L CA -0.908 53.539 54.840 -0.656 0.000 0.816 68 L CB 2.031 43.947 42.059 -0.238 0.000 1.287 68 L HN 0.500 nan 8.230 nan 0.000 0.435 69 G N 1.097 109.867 108.800 -0.051 0.000 2.718 69 G HA2 0.510 4.470 3.960 -0.000 0.000 0.295 69 G HA3 0.510 4.470 3.960 -0.000 0.000 0.295 69 G C -2.041 173.061 174.900 0.337 0.000 1.421 69 G CA -0.655 44.690 45.100 0.408 0.000 0.902 69 G HN 0.371 nan 8.290 nan 0.000 0.501 70 L N 1.359 122.783 121.223 0.335 0.000 2.380 70 L HA 0.736 5.076 4.340 -0.000 0.000 0.273 70 L C 0.496 177.448 176.870 0.138 0.000 1.138 70 L CA -0.274 54.686 54.840 0.200 0.000 0.832 70 L CB 1.175 43.355 42.059 0.202 0.000 1.124 70 L HN 0.805 nan 8.230 nan 0.000 0.454 71 A N 6.547 129.267 122.820 -0.168 0.000 2.664 71 A HA 0.655 4.975 4.320 -0.000 0.000 0.338 71 A C -2.513 174.661 177.584 -0.684 0.000 1.280 71 A CA -1.523 50.118 52.037 -0.660 0.000 0.809 71 A CB -0.324 17.688 19.000 -1.647 0.000 1.114 71 A HN 0.647 nan 8.150 nan 0.000 0.479 72 P HA 0.049 nan 4.420 nan 0.000 0.263 72 P C 1.040 178.107 177.300 -0.388 0.000 1.175 72 P CA 2.132 64.696 63.100 -0.894 0.000 0.761 72 P CB 0.509 31.868 31.700 -0.569 0.000 0.794 73 T N -0.650 113.777 114.554 -0.212 0.000 7.058 73 T HA -0.262 4.087 4.350 -0.000 0.000 0.289 73 T C 0.358 175.104 174.700 0.077 0.000 2.142 73 T CA 0.460 62.567 62.100 0.012 0.000 3.531 73 T CB -2.496 66.399 68.868 0.045 0.000 1.423 73 T HN 0.168 nan 8.240 nan 0.000 1.040 74 Y N 2.835 123.050 120.300 -0.141 0.000 2.578 74 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 74 Y C 1.968 177.818 175.900 -0.084 0.000 1.231 74 Y CA -0.520 57.519 58.100 -0.102 0.000 1.461 74 Y CB 0.993 39.406 38.460 -0.079 0.000 1.323 74 Y HN 0.540 nan 8.280 nan 0.000 0.590 75 S N 0.309 116.029 115.700 0.033 0.000 2.578 75 S HA 0.233 4.703 4.470 -0.000 0.000 0.231 75 S C -0.167 174.438 174.600 0.008 0.000 0.994 75 S CA -0.482 57.712 58.200 -0.011 0.000 0.956 75 S CB -0.364 62.796 63.200 -0.066 0.000 0.870 75 S HN 0.752 nan 8.310 nan 0.000 0.494 76 N N 0.422 119.142 118.700 0.034 0.000 2.708 76 N HA 0.338 5.077 4.740 -0.000 0.000 0.257 76 N C -1.289 174.285 175.510 0.107 0.000 1.373 76 N CA -0.858 52.216 53.050 0.040 0.000 0.843 76 N CB 0.740 39.226 38.487 -0.001 0.000 1.503 76 N HN -0.088 nan 8.380 nan 0.000 0.504 77 I N 1.318 121.946 120.570 0.098 0.000 2.754 77 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 77 I C 0.923 177.127 176.117 0.146 0.000 1.166 77 I CA 0.392 61.773 61.300 0.136 0.000 1.417 77 I CB 0.480 38.530 38.000 0.085 0.000 1.382 77 I HN 0.702 nan 8.210 nan 0.000 0.588 78 T N 2.810 117.502 114.554 0.230 0.000 2.848 78 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 78 T C -0.586 174.233 174.700 0.199 0.000 0.995 78 T CA -0.742 61.480 62.100 0.204 0.000 0.970 78 T CB 1.638 70.671 68.868 0.275 0.000 0.976 78 T HN 0.182 nan 8.240 nan 0.000 0.441 79 V N 3.739 123.717 119.914 0.107 0.000 2.333 79 V HA 0.365 4.484 4.120 -0.000 0.000 0.274 79 V C 0.140 176.263 176.094 0.050 0.000 1.028 79 V CA -0.793 61.547 62.300 0.068 0.000 0.851 79 V CB 0.811 32.638 31.823 0.007 0.000 1.000 79 V HN 0.859 nan 8.190 nan 0.000 0.456 80 E N 3.887 124.155 120.200 0.113 0.000 2.313 80 E HA 0.297 4.647 4.350 -0.000 0.000 0.276 80 E C 0.520 177.104 176.600 -0.026 0.000 1.031 80 E CA -0.220 56.227 56.400 0.077 0.000 0.857 80 E CB 1.929 31.744 29.700 0.193 0.000 1.040 80 E HN 0.500 nan 8.360 nan 0.000 0.408 81 R N 1.702 122.109 120.500 -0.156 0.000 2.279 81 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 81 R C 0.160 176.425 176.300 -0.058 0.000 0.905 81 R CA 0.308 56.298 56.100 -0.184 0.000 1.044 81 R CB 0.662 30.661 30.300 -0.502 0.000 1.056 81 R HN 0.360 nan 8.270 nan 0.000 0.535 82 I N 0.903 121.466 120.570 -0.012 0.000 2.545 82 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 82 I C -0.711 175.483 176.117 0.128 0.000 1.040 82 I CA -1.053 60.302 61.300 0.092 0.000 1.068 82 I CB 1.632 39.717 38.000 0.142 0.000 1.251 82 I HN -0.019 nan 8.210 nan 0.000 0.424 83 A N 6.307 129.244 122.820 0.195 0.000 2.331 83 A HA 0.787 5.107 4.320 -0.000 0.000 0.320 83 A C -0.464 177.356 177.584 0.393 0.000 1.138 83 A CA -0.562 51.646 52.037 0.285 0.000 0.790 83 A CB 1.508 20.724 19.000 0.359 0.000 1.206 83 A HN 0.576 nan 8.150 nan 0.000 0.470 84 V N 0.642 120.711 119.914 0.259 0.000 2.581 84 V HA 0.474 4.594 4.120 -0.000 0.000 0.303 84 V C 0.252 176.200 176.094 -0.244 0.000 1.041 84 V CA -0.761 61.592 62.300 0.088 0.000 0.907 84 V CB 1.554 33.393 31.823 0.027 0.000 0.994 84 V HN 0.910 nan 8.190 nan 0.000 0.442 85 N N 2.987 121.405 118.700 -0.471 0.000 3.243 85 N HA 0.436 5.176 4.740 -0.000 0.000 0.310 85 N C -0.824 174.412 175.510 -0.455 0.000 1.313 85 N CA -0.187 52.292 53.050 -0.951 0.000 1.204 85 N CB -0.225 37.855 38.487 -0.678 0.000 1.483 85 N HN 0.738 nan 8.380 nan 0.000 0.553 86 I N 0.846 121.235 120.570 -0.302 0.000 2.827 86 I HA 0.361 4.530 4.170 -0.000 0.000 0.298 86 I C -0.854 175.212 176.117 -0.085 0.000 1.235 86 I CA -0.771 60.437 61.300 -0.152 0.000 1.021 86 I CB 2.350 40.291 38.000 -0.098 0.000 1.259 86 I HN -0.039 nan 8.210 nan 0.000 0.427 87 I N 3.418 123.954 120.570 -0.056 0.000 2.406 87 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 87 I C -1.111 174.971 176.117 -0.058 0.000 0.999 87 I CA -0.213 61.062 61.300 -0.043 0.000 1.124 87 I CB 1.673 39.632 38.000 -0.069 0.000 1.289 87 I HN 0.485 nan 8.210 nan 0.000 0.441 88 D N 5.963 126.342 120.400 -0.034 0.000 2.429 88 D HA 0.372 5.012 4.640 -0.000 0.000 0.255 88 D C -0.499 175.793 176.300 -0.014 0.000 1.257 88 D CA -0.282 53.695 54.000 -0.038 0.000 0.890 88 D CB 1.269 42.050 40.800 -0.031 0.000 1.267 88 D HN 0.593 nan 8.370 nan 0.000 0.521 89 A N 3.157 125.968 122.820 -0.016 0.000 2.444 89 A HA 0.299 4.619 4.320 -0.000 0.000 0.273 89 A C 1.308 178.880 177.584 -0.020 0.000 1.136 89 A CA -0.226 51.845 52.037 0.057 0.000 0.799 89 A CB 0.358 19.394 19.000 0.060 0.000 1.081 89 A HN 0.586 nan 8.150 nan 0.000 0.509 90 R N 1.769 122.218 120.500 -0.085 0.000 2.092 90 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 90 R C 0.655 176.888 176.300 -0.111 0.000 1.119 90 R CA 1.643 57.674 56.100 -0.116 0.000 0.970 90 R CB -0.424 29.779 30.300 -0.162 0.000 0.864 90 R HN 0.875 nan 8.270 nan 0.000 0.440 91 I N -3.504 116.977 120.570 -0.148 0.000 3.042 91 I HA 0.558 4.728 4.170 -0.000 0.000 0.310 91 I C -2.792 173.361 176.117 0.061 0.000 1.117 91 I CA -3.536 57.727 61.300 -0.061 0.000 1.003 91 I CB 2.207 40.155 38.000 -0.086 0.000 1.228 91 I HN -0.339 nan 8.210 nan 0.000 0.443 92 P HA 0.107 nan 4.420 nan 0.000 0.271 92 P C -1.254 176.188 177.300 0.237 0.000 1.233 92 P CA 0.011 63.182 63.100 0.118 0.000 0.789 92 P CB 0.293 32.043 31.700 0.082 0.000 0.951 93 D N 0.019 120.514 120.400 0.159 0.000 2.398 93 D HA 0.027 4.667 4.640 -0.000 0.000 0.264 93 D C 0.714 177.089 176.300 0.124 0.000 1.263 93 D CA -0.143 53.915 54.000 0.097 0.000 1.037 93 D CB -0.455 40.287 40.800 -0.096 0.000 1.101 93 D HN 0.108 nan 8.370 nan 0.000 0.551 94 N N -0.739 118.020 118.700 0.099 0.000 2.512 94 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 94 N C 0.038 175.597 175.510 0.082 0.000 1.073 94 N CA 0.506 53.622 53.050 0.111 0.000 0.911 94 N CB -0.098 38.462 38.487 0.120 0.000 0.964 94 N HN 0.375 nan 8.380 nan 0.000 0.447 95 D N -1.091 119.351 120.400 0.070 0.000 2.349 95 D HA 0.193 4.833 4.640 -0.000 0.000 0.214 95 D C 1.268 177.614 176.300 0.077 0.000 1.063 95 D CA 0.270 54.304 54.000 0.057 0.000 0.847 95 D CB 0.293 41.110 40.800 0.028 0.000 0.933 95 D HN 0.267 nan 8.370 nan 0.000 0.513 96 G N 0.514 109.373 108.800 0.099 0.000 2.175 96 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 96 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 96 G C 0.031 175.019 174.900 0.146 0.000 0.982 96 G CA -0.206 44.955 45.100 0.101 0.000 0.641 96 G HN 0.337 nan 8.290 nan 0.000 0.527 97 Y N 1.447 121.741 120.300 -0.009 0.000 2.335 97 Y HA 0.593 5.143 4.550 -0.000 0.000 0.331 97 Y C 0.554 176.445 175.900 -0.016 0.000 1.094 97 Y CA -0.341 57.743 58.100 -0.027 0.000 1.253 97 Y CB 1.160 39.583 38.460 -0.062 0.000 1.203 97 Y HN 0.216 nan 8.280 nan 0.000 0.508 98 Q N 8.484 128.060 119.800 -0.374 0.000 3.484 98 Q HA 0.325 4.665 4.340 -0.000 0.000 0.255 98 Q C -2.791 172.950 176.000 -0.432 0.000 0.909 98 Q CA -2.025 53.597 55.803 -0.301 0.000 0.774 98 Q CB 0.719 29.391 28.738 -0.110 0.000 1.431 98 Q HN 0.441 nan 8.270 nan 0.000 0.423 99 P HA 0.176 nan 4.420 nan 0.000 0.271 99 P C -0.582 176.574 177.300 -0.241 0.000 1.216 99 P CA -0.116 62.678 63.100 -0.510 0.000 0.776 99 P CB 1.054 32.403 31.700 -0.586 0.000 0.881 100 I N 2.464 122.939 120.570 -0.158 0.000 2.418 100 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 100 I C 0.284 176.357 176.117 -0.072 0.000 1.008 100 I CA -0.244 60.998 61.300 -0.096 0.000 1.104 100 I CB 0.906 38.862 38.000 -0.073 0.000 1.264 100 I HN 0.428 nan 8.210 nan 0.000 0.438 101 D N 2.829 123.192 120.400 -0.062 0.000 2.870 101 D HA -0.216 4.423 4.640 -0.000 0.000 0.228 101 D C 0.482 176.752 176.300 -0.050 0.000 1.147 101 D CA 1.058 55.027 54.000 -0.051 0.000 0.757 101 D CB -0.706 40.069 40.800 -0.040 0.000 1.091 101 D HN 0.769 nan 8.370 nan 0.000 0.429 102 E N 0.643 120.810 120.200 -0.055 0.000 2.259 102 E HA 0.221 4.571 4.350 -0.000 0.000 0.281 102 E C 0.116 176.690 176.600 -0.043 0.000 1.027 102 E CA -0.710 55.671 56.400 -0.033 0.000 0.838 102 E CB 0.826 30.516 29.700 -0.018 0.000 1.066 102 E HN 0.064 nan 8.360 nan 0.000 0.401 103 K N 4.291 124.664 120.400 -0.044 0.000 2.270 103 K HA 0.111 4.431 4.320 -0.000 0.000 0.276 103 K C 0.837 177.394 176.600 -0.070 0.000 1.023 103 K CA -0.173 56.063 56.287 -0.086 0.000 0.955 103 K CB 0.617 33.072 32.500 -0.074 0.000 0.975 103 K HN 0.645 nan 8.250 nan 0.000 0.471 104 I N 1.493 121.961 120.570 -0.171 0.000 2.277 104 I HA -0.086 4.083 4.170 -0.000 0.000 0.243 104 I C 0.386 176.461 176.117 -0.069 0.000 1.094 104 I CA 0.727 61.964 61.300 -0.105 0.000 1.393 104 I CB 0.089 37.879 38.000 -0.349 0.000 1.078 104 I HN 0.603 nan 8.210 nan 0.000 0.417 105 E N 0.627 120.747 120.200 -0.133 0.000 2.244 105 E HA 0.130 4.480 4.350 -0.000 0.000 0.260 105 E C 0.333 176.884 176.600 -0.081 0.000 0.884 105 E CA -0.202 56.144 56.400 -0.090 0.000 0.777 105 E CB 0.955 30.572 29.700 -0.140 0.000 1.197 105 E HN -0.018 nan 8.360 nan 0.000 0.416 106 E N 2.731 122.905 120.200 -0.043 0.000 2.204 106 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 106 E C -0.162 176.433 176.600 -0.008 0.000 0.990 106 E CA 1.117 57.504 56.400 -0.022 0.000 0.821 106 E CB 0.158 29.857 29.700 -0.002 0.000 0.750 106 E HN 0.559 nan 8.360 nan 0.000 0.477 107 D N -0.411 119.988 120.400 -0.002 0.000 2.615 107 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 107 D C -0.606 175.752 176.300 0.096 0.000 1.233 107 D CA -0.034 53.998 54.000 0.053 0.000 0.829 107 D CB 0.610 41.468 40.800 0.097 0.000 1.024 107 D HN 0.035 nan 8.370 nan 0.000 0.490 108 A N 1.033 123.874 122.820 0.034 0.000 2.413 108 A HA 0.712 5.031 4.320 -0.000 0.000 0.307 108 A C -2.432 175.159 177.584 0.011 0.000 1.087 108 A CA -1.356 50.732 52.037 0.085 0.000 0.750 108 A CB 1.325 20.409 19.000 0.141 0.000 1.296 108 A HN -0.071 nan 8.150 nan 0.000 0.423 109 P HA 0.136 nan 4.420 nan 0.000 0.282 109 P C 0.795 178.046 177.300 -0.082 0.000 1.286 109 P CA -0.382 62.668 63.100 -0.084 0.000 0.777 109 P CB 0.564 32.200 31.700 -0.108 0.000 1.184 110 L N -1.046 120.139 121.223 -0.062 0.000 2.156 110 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 110 L C 0.740 177.617 176.870 0.012 0.000 1.095 110 L CA 1.578 56.392 54.840 -0.044 0.000 0.770 110 L CB -1.002 41.038 42.059 -0.031 0.000 0.914 110 L HN 0.536 nan 8.230 nan 0.000 0.439 111 A N -2.677 120.138 122.820 -0.008 0.000 2.572 111 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 111 A C -1.864 175.669 177.584 -0.085 0.000 1.072 111 A CA -0.464 51.619 52.037 0.077 0.000 0.691 111 A CB 0.789 19.841 19.000 0.086 0.000 1.291 111 A HN 0.018 nan 8.150 nan 0.000 0.404 112 Y N 0.071 120.436 120.300 0.108 0.000 2.462 112 Y HA 0.619 5.169 4.550 -0.001 0.000 0.346 112 Y C 0.189 176.093 175.900 0.005 0.000 0.976 112 Y CA -0.918 57.166 58.100 -0.028 0.000 1.044 112 Y CB 2.319 40.637 38.460 -0.237 0.000 1.230 112 Y HN 0.782 nan 8.280 nan 0.000 0.455 113 M N 2.815 122.530 119.600 0.191 0.000 2.233 113 M HA 0.685 5.165 4.480 -0.000 0.000 0.355 113 M C -0.034 176.299 176.300 0.054 0.000 1.191 113 M CA -0.569 54.794 55.300 0.105 0.000 1.101 113 M CB 0.756 33.409 32.600 0.088 0.000 1.592 113 M HN 0.850 nan 8.290 nan 0.000 0.461 114 A N 2.546 125.385 122.820 0.031 0.000 2.507 114 A HA 0.249 4.569 4.320 -0.000 0.000 0.235 114 A C 0.818 178.394 177.584 -0.012 0.000 1.070 114 A CA 0.314 52.354 52.037 0.004 0.000 0.768 114 A CB -0.169 18.831 19.000 0.001 0.000 1.011 114 A HN 0.947 nan 8.150 nan 0.000 0.502 115 T N -0.022 114.516 114.554 -0.027 0.000 3.044 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.260 115 T C 0.422 175.104 174.700 -0.029 0.000 1.019 115 T CA -0.240 61.844 62.100 -0.027 0.000 0.921 115 T CB -0.564 68.282 68.868 -0.036 0.000 1.053 115 T HN 0.391 nan 8.240 nan 0.000 0.533 116 L N 2.369 123.567 121.223 -0.041 0.000 2.472 116 L HA 0.330 4.670 4.340 -0.000 0.000 0.260 116 L C -1.856 174.961 176.870 -0.088 0.000 1.209 116 L CA -2.191 52.612 54.840 -0.061 0.000 0.817 116 L CB 0.046 42.063 42.059 -0.070 0.000 1.106 116 L HN -0.033 nan 8.230 nan 0.000 0.479 117 P HA 0.016 nan 4.420 nan 0.000 0.238 117 P C 0.901 178.066 177.300 -0.224 0.000 1.794 117 P CA -0.195 62.756 63.100 -0.249 0.000 1.088 117 P CB 0.347 31.691 31.700 -0.593 0.000 1.923 118 V N 2.135 121.970 119.914 -0.132 0.000 2.392 118 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 118 V C 2.373 178.409 176.094 -0.097 0.000 1.059 118 V CA 1.645 63.883 62.300 -0.104 0.000 1.051 118 V CB -1.330 30.440 31.823 -0.087 0.000 0.658 118 V HN 0.236 nan 8.190 nan 0.000 0.455 119 R N 0.497 120.945 120.500 -0.088 0.000 2.090 119 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 119 R C 2.379 178.632 176.300 -0.079 0.000 1.110 119 R CA 1.357 57.425 56.100 -0.054 0.000 0.973 119 R CB -0.554 29.736 30.300 -0.016 0.000 0.869 119 R HN 0.606 nan 8.270 nan 0.000 0.440 120 A N 1.007 123.728 122.820 -0.165 0.000 1.933 120 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 120 A C 2.076 179.569 177.584 -0.151 0.000 1.175 120 A CA 1.205 53.124 52.037 -0.197 0.000 0.628 120 A CB -0.425 18.243 19.000 -0.552 0.000 0.814 120 A HN 0.321 nan 8.150 nan 0.000 0.444 121 I N -0.523 119.946 120.570 -0.167 0.000 2.142 121 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 121 I C 2.635 178.719 176.117 -0.055 0.000 1.078 121 I CA 1.801 63.039 61.300 -0.104 0.000 1.343 121 I CB -0.681 37.257 38.000 -0.103 0.000 1.046 121 I HN 0.251 nan 8.210 nan 0.000 0.405 122 T N 0.496 115.022 114.554 -0.047 0.000 2.684 122 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 122 T C 1.922 176.616 174.700 -0.009 0.000 1.036 122 T CA 1.666 63.755 62.100 -0.019 0.000 1.148 122 T CB -0.254 68.606 68.868 -0.012 0.000 0.863 122 T HN 0.301 nan 8.240 nan 0.000 0.436 123 K N 0.400 120.793 120.400 -0.012 0.000 2.057 123 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 123 K C 2.301 178.905 176.600 0.006 0.000 1.049 123 K CA 1.513 57.801 56.287 0.003 0.000 0.931 123 K CB -0.248 32.256 32.500 0.008 0.000 0.714 123 K HN 0.237 nan 8.250 nan 0.000 0.440 124 T N 1.830 116.384 114.554 0.001 0.000 2.788 124 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 124 T C 1.772 176.478 174.700 0.009 0.000 1.044 124 T CA 1.179 63.285 62.100 0.010 0.000 1.139 124 T CB -0.089 68.783 68.868 0.007 0.000 0.867 124 T HN 0.158 nan 8.240 nan 0.000 0.454 125 L N 0.386 121.611 121.223 0.004 0.000 2.017 125 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 125 L C 2.923 179.801 176.870 0.013 0.000 1.073 125 L CA 1.472 56.318 54.840 0.009 0.000 0.745 125 L CB -0.463 41.601 42.059 0.009 0.000 0.894 125 L HN 0.168 nan 8.230 nan 0.000 0.432 126 R N -0.107 120.400 120.500 0.012 0.000 2.081 126 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 126 R C 1.828 178.137 176.300 0.014 0.000 1.131 126 R CA 1.497 57.605 56.100 0.013 0.000 0.960 126 R CB -0.433 29.874 30.300 0.013 0.000 0.856 126 R HN 0.360 nan 8.270 nan 0.000 0.436 127 D N 0.241 120.650 120.400 0.015 0.000 2.263 127 D HA -0.098 4.541 4.640 -0.000 0.000 0.208 127 D C 0.928 177.238 176.300 0.017 0.000 0.971 127 D CA 0.950 54.960 54.000 0.017 0.000 0.867 127 D CB -0.216 40.596 40.800 0.020 0.000 0.929 127 D HN 0.219 nan 8.370 nan 0.000 0.492 128 N N -0.201 118.510 118.700 0.017 0.000 2.314 128 N HA 0.098 4.838 4.740 -0.000 0.000 0.200 128 N C 0.889 176.408 175.510 0.016 0.000 1.135 128 N CA 0.449 53.510 53.050 0.018 0.000 0.835 128 N CB 1.193 39.692 38.487 0.020 0.000 0.989 128 N HN 0.141 nan 8.380 nan 0.000 0.478 129 G N 1.347 110.156 108.800 0.015 0.000 2.137 129 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 129 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 129 G C -0.056 174.852 174.900 0.014 0.000 1.002 129 G CA -0.217 44.892 45.100 0.014 0.000 0.702 129 G HN 0.321 nan 8.290 nan 0.000 0.515 130 I N 1.282 121.861 120.570 0.016 0.000 2.355 130 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 130 I C -2.213 173.915 176.117 0.018 0.000 0.999 130 I CA -2.565 58.746 61.300 0.018 0.000 1.163 130 I CB 2.089 40.102 38.000 0.020 0.000 1.316 130 I HN -0.179 nan 8.210 nan 0.000 0.454 131 P HA 0.220 nan 4.420 nan 0.000 0.267 131 P C -0.855 176.457 177.300 0.020 0.000 1.205 131 P CA 0.026 63.135 63.100 0.015 0.000 0.765 131 P CB 0.829 32.536 31.700 0.011 0.000 0.828 132 A N 2.244 125.074 122.820 0.016 0.000 2.589 132 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 132 A C -0.641 176.952 177.584 0.014 0.000 1.062 132 A CA -0.404 51.646 52.037 0.022 0.000 0.686 132 A CB 1.371 20.384 19.000 0.021 0.000 1.282 132 A HN 0.509 nan 8.150 nan 0.000 0.404 133 T N -1.092 113.472 114.554 0.017 0.000 2.883 133 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 133 T C -0.507 174.204 174.700 0.018 0.000 1.117 133 T CA -0.572 61.536 62.100 0.014 0.000 1.006 133 T CB 0.926 69.793 68.868 -0.002 0.000 1.191 133 T HN 0.573 nan 8.240 nan 0.000 0.508 134 I N 2.247 122.830 120.570 0.021 0.000 2.395 134 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 134 I C 0.620 176.724 176.117 -0.022 0.000 1.023 134 I CA -0.286 60.999 61.300 -0.024 0.000 1.350 134 I CB 1.435 39.422 38.000 -0.021 0.000 1.409 134 I HN 0.707 nan 8.210 nan 0.000 0.507 135 S N 4.774 120.425 115.700 -0.081 0.000 2.509 135 S HA 0.430 4.900 4.470 -0.000 0.000 0.297 135 S C -0.087 174.399 174.600 -0.191 0.000 1.118 135 S CA -0.382 57.809 58.200 -0.015 0.000 1.074 135 S CB 0.713 63.959 63.200 0.077 0.000 1.038 135 S HN 0.464 nan 8.310 nan 0.000 0.498 136 Y N 2.105 122.439 120.300 0.057 0.000 2.507 136 Y HA 0.417 4.967 4.550 -0.000 0.000 0.254 136 Y C 0.956 176.893 175.900 0.061 0.000 1.171 136 Y CA -0.204 57.930 58.100 0.057 0.000 1.238 136 Y CB 0.814 39.297 38.460 0.039 0.000 1.148 136 Y HN 0.547 nan 8.280 nan 0.000 0.525 137 S N 0.098 115.890 115.700 0.154 0.000 2.677 137 S HA 0.672 5.141 4.470 -0.000 0.000 0.283 137 S C 0.012 174.676 174.600 0.107 0.000 1.159 137 S CA -0.330 57.940 58.200 0.116 0.000 1.001 137 S CB 1.041 64.298 63.200 0.095 0.000 1.032 137 S HN 0.153 nan 8.310 nan 0.000 0.487 138 A N 3.337 126.214 122.820 0.095 0.000 2.462 138 A HA 0.683 5.003 4.320 -0.000 0.000 0.261 138 A C 1.256 178.882 177.584 0.070 0.000 1.323 138 A CA 0.346 52.456 52.037 0.122 0.000 0.913 138 A CB -1.239 17.763 19.000 0.003 0.000 1.028 138 A HN 2.093 nan 8.150 nan 0.000 0.511 139 G N -0.790 108.035 108.800 0.041 0.000 2.725 139 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.220 139 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.220 139 G C 0.225 175.142 174.900 0.029 0.000 1.357 139 G CA 0.338 45.450 45.100 0.020 0.000 0.866 139 G HN 1.466 nan 8.290 nan 0.000 0.548 140 T N -3.141 111.436 114.554 0.038 0.000 3.516 140 T HA 0.546 4.896 4.350 -0.000 0.000 0.300 140 T C -0.087 174.663 174.700 0.085 0.000 0.995 140 T CA 0.557 62.679 62.100 0.038 0.000 0.982 140 T CB 0.175 69.049 68.868 0.010 0.000 1.199 140 T HN 1.197 nan 8.240 nan 0.000 0.481 141 Y N 0.654 120.901 120.300 -0.088 0.000 3.042 141 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 141 Y C 1.189 177.007 175.900 -0.137 0.000 1.299 141 Y CA -1.804 56.214 58.100 -0.137 0.000 1.059 141 Y CB 0.170 38.529 38.460 -0.168 0.000 1.361 141 Y HN -0.066 nan 8.280 nan 0.000 0.755 142 L N 0.226 121.009 121.223 -0.734 0.000 2.131 142 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 142 L C 2.239 179.022 176.870 -0.145 0.000 1.092 142 L CA 1.441 55.962 54.840 -0.532 0.000 0.759 142 L CB -1.538 39.934 42.059 -0.979 0.000 0.903 142 L HN 0.770 nan 8.230 nan 0.000 0.435 143 C N -0.427 118.749 119.300 -0.207 0.000 2.436 143 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 143 C C 2.637 177.391 174.990 -0.393 0.000 1.241 143 C CA 1.216 60.091 59.018 -0.238 0.000 1.721 143 C CB -1.101 26.423 27.740 -0.360 0.000 2.043 143 C HN 0.632 nan 8.230 nan 0.000 0.472 144 N N -0.435 118.128 118.700 -0.228 0.000 2.223 144 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 144 N C 1.654 177.218 175.510 0.089 0.000 1.016 144 N CA 1.451 54.445 53.050 -0.094 0.000 0.863 144 N CB -0.436 38.049 38.487 -0.004 0.000 0.983 144 N HN 0.620 nan 8.380 nan 0.000 0.429 145 Y N 0.259 120.552 120.300 -0.012 0.000 2.145 145 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 145 Y C 2.063 178.057 175.900 0.158 0.000 1.145 145 Y CA 1.497 59.629 58.100 0.053 0.000 1.148 145 Y CB -0.503 37.949 38.460 -0.014 0.000 0.981 145 Y HN -0.032 nan 8.280 nan 0.000 0.507 146 V N 0.753 120.814 119.914 0.245 0.000 2.427 146 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 146 V C 2.495 178.697 176.094 0.181 0.000 1.051 146 V CA 2.030 64.450 62.300 0.200 0.000 1.048 146 V CB -0.612 31.440 31.823 0.381 0.000 0.666 146 V HN 0.587 nan 8.190 nan 0.000 0.456 147 M N -0.961 118.778 119.600 0.231 0.000 2.117 147 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 147 M C 2.084 178.481 176.300 0.162 0.000 1.065 147 M CA 2.207 57.646 55.300 0.233 0.000 1.114 147 M CB -0.251 32.442 32.600 0.156 0.000 1.361 147 M HN 0.364 nan 8.290 nan 0.000 0.408 148 F N 1.044 121.020 119.950 0.044 0.000 2.113 148 F HA -0.173 4.354 4.527 -0.001 0.000 0.297 148 F C 2.204 178.041 175.800 0.061 0.000 1.103 148 F CA 1.619 59.669 58.000 0.083 0.000 1.248 148 F CB -0.180 38.842 39.000 0.036 0.000 0.999 148 F HN 0.009 nan 8.300 nan 0.000 0.475 149 K N -0.476 120.011 120.400 0.146 0.000 2.097 149 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 149 K C 1.958 178.581 176.600 0.039 0.000 1.049 149 K CA 1.811 58.134 56.287 0.060 0.000 0.933 149 K CB -0.762 31.671 32.500 -0.112 0.000 0.717 149 K HN 0.285 nan 8.250 nan 0.000 0.442 150 T N 2.146 116.695 114.554 -0.008 0.000 2.777 150 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 150 T C 2.021 176.674 174.700 -0.079 0.000 1.040 150 T CA 0.807 62.874 62.100 -0.055 0.000 1.141 150 T CB -0.082 68.755 68.868 -0.052 0.000 0.868 150 T HN 0.097 nan 8.240 nan 0.000 0.444 151 L N -0.042 121.092 121.223 -0.149 0.000 2.056 151 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 151 L C 2.571 179.128 176.870 -0.521 0.000 1.078 151 L CA 1.442 56.081 54.840 -0.334 0.000 0.749 151 L CB -0.463 41.377 42.059 -0.366 0.000 0.901 151 L HN 0.324 nan 8.230 nan 0.000 0.433 152 H N -0.551 118.201 119.070 -0.530 0.000 2.389 152 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 152 H C 1.958 177.163 175.328 -0.205 0.000 1.081 152 H CA 1.717 57.523 56.048 -0.404 0.000 1.345 152 H CB -0.122 29.616 29.762 -0.039 0.000 1.393 152 H HN 0.246 nan 8.280 nan 0.000 0.520 153 F N 1.024 120.817 119.950 -0.262 0.000 2.095 153 F HA -0.253 4.274 4.527 0.001 0.000 0.298 153 F C 2.827 178.389 175.800 -0.397 0.000 1.104 153 F CA 1.970 59.789 58.000 -0.301 0.000 1.232 153 F CB -0.957 37.910 39.000 -0.222 0.000 0.987 153 F HN 0.324 nan 8.300 nan 0.000 0.475 154 S N -0.101 115.570 115.700 -0.048 0.000 2.400 154 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 154 S C 2.071 176.500 174.600 -0.284 0.000 1.025 154 S CA 1.093 59.201 58.200 -0.153 0.000 0.993 154 S CB -0.478 62.652 63.200 -0.117 0.000 0.808 154 S HN 0.291 nan 8.310 nan 0.000 0.478 155 K N 0.984 121.152 120.400 -0.387 0.000 2.148 155 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 155 K C 1.960 178.350 176.600 -0.349 0.000 1.050 155 K CA 0.795 56.862 56.287 -0.366 0.000 0.942 155 K CB -0.538 31.689 32.500 -0.454 0.000 0.724 155 K HN 0.436 nan 8.250 nan 0.000 0.446 156 I N 0.879 121.167 120.570 -0.470 0.000 2.556 156 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 156 I C 1.599 177.463 176.117 -0.422 0.000 1.105 156 I CA 0.950 61.989 61.300 -0.435 0.000 1.436 156 I CB -0.820 36.867 38.000 -0.521 0.000 1.139 156 I HN 0.070 nan 8.210 nan 0.000 0.438 157 E N 0.612 120.440 120.200 -0.621 0.000 2.385 157 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 157 E C 1.778 178.185 176.600 -0.322 0.000 1.013 157 E CA 0.868 56.887 56.400 -0.634 0.000 0.866 157 E CB 0.142 29.035 29.700 -1.345 0.000 0.832 157 E HN 0.523 nan 8.360 nan 0.000 0.500 158 G N 1.112 109.766 108.800 -0.243 0.000 2.225 158 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 158 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 158 G C 0.077 175.014 174.900 0.061 0.000 0.988 158 G CA 0.692 45.755 45.100 -0.062 0.000 0.625 158 G HN 0.353 nan 8.290 nan 0.000 0.527 159 Y N -0.637 119.666 120.300 0.005 0.000 2.545 159 Y HA 0.838 5.388 4.550 -0.001 0.000 0.348 159 Y C -2.680 173.313 175.900 0.156 0.000 1.002 159 Y CA -2.991 55.142 58.100 0.055 0.000 1.039 159 Y CB 1.170 39.664 38.460 0.057 0.000 1.271 159 Y HN 0.091 nan 8.280 nan 0.000 0.467 160 P HA 0.142 nan 4.420 nan 0.000 0.272 160 P C 0.253 177.588 177.300 0.059 0.000 1.240 160 P CA -0.336 62.840 63.100 0.127 0.000 0.791 160 P CB 1.857 33.581 31.700 0.039 0.000 0.978 161 L N -0.503 120.750 121.223 0.051 0.000 2.240 161 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 161 L C 1.180 178.049 176.870 -0.001 0.000 1.106 161 L CA 1.417 56.270 54.840 0.021 0.000 0.793 161 L CB -0.558 41.516 42.059 0.026 0.000 0.927 161 L HN 0.372 nan 8.230 nan 0.000 0.446 162 K N -0.226 120.171 120.400 -0.004 0.000 2.468 162 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 162 K C -1.213 175.367 176.600 -0.033 0.000 0.932 162 K CA -0.442 55.834 56.287 -0.019 0.000 0.794 162 K CB 2.839 35.333 32.500 -0.011 0.000 1.241 162 K HN -0.055 nan 8.250 nan 0.000 0.428 163 A N 1.143 123.937 122.820 -0.044 0.000 2.589 163 A HA 0.907 5.227 4.320 -0.000 0.000 0.296 163 A C -0.989 176.574 177.584 -0.034 0.000 1.062 163 A CA -0.335 51.673 52.037 -0.048 0.000 0.686 163 A CB 2.082 21.046 19.000 -0.060 0.000 1.282 163 A HN 0.803 nan 8.150 nan 0.000 0.404 164 G N -0.749 108.037 108.800 -0.024 0.000 2.488 164 G HA2 0.626 4.586 3.960 -0.000 0.000 0.301 164 G HA3 0.626 4.586 3.960 -0.000 0.000 0.301 164 G C -2.086 172.845 174.900 0.051 0.000 1.339 164 G CA -0.426 44.689 45.100 0.025 0.000 0.803 164 G HN 1.337 nan 8.290 nan 0.000 0.482 165 F N 0.014 119.938 119.950 -0.042 0.000 2.556 165 F HA 0.817 5.344 4.527 -0.000 0.000 0.314 165 F C -0.632 175.134 175.800 -0.056 0.000 1.106 165 F CA -1.046 56.920 58.000 -0.057 0.000 0.911 165 F CB 1.877 40.847 39.000 -0.049 0.000 1.190 165 F HN 0.337 nan 8.300 nan 0.000 0.448 166 I N 4.952 125.316 120.570 -0.344 0.000 2.466 166 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 166 I C -0.995 175.102 176.117 -0.032 0.000 1.026 166 I CA -0.669 60.601 61.300 -0.049 0.000 1.078 166 I CB 1.991 39.934 38.000 -0.096 0.000 1.249 166 I HN 0.609 nan 8.210 nan 0.000 0.429 167 H N 3.913 123.150 119.070 0.279 0.000 2.472 167 H HA 0.614 5.170 4.556 -0.000 0.000 0.335 167 H C -0.469 174.950 175.328 0.152 0.000 1.136 167 H CA -0.325 55.880 56.048 0.263 0.000 1.264 167 H CB 1.913 31.820 29.762 0.242 0.000 1.486 167 H HN 0.372 nan 8.280 nan 0.000 0.517 168 V N 1.094 121.146 119.914 0.231 0.000 2.914 168 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 168 V C -2.860 173.289 176.094 0.092 0.000 1.084 168 V CA -2.827 59.562 62.300 0.148 0.000 0.963 168 V CB 2.101 33.985 31.823 0.101 0.000 1.025 168 V HN 0.572 nan 8.190 nan 0.000 0.432 169 P HA 0.259 nan 4.420 nan 0.000 0.274 169 P C -0.972 176.349 177.300 0.035 0.000 1.260 169 P CA -0.047 63.078 63.100 0.042 0.000 0.793 169 P CB 0.113 31.864 31.700 0.086 0.000 1.048 170 Y N -0.378 119.924 120.300 0.003 0.000 2.578 170 Y HA 0.086 4.636 4.550 -0.000 0.000 0.339 170 Y C 1.572 177.463 175.900 -0.015 0.000 1.231 170 Y CA 0.364 58.455 58.100 -0.016 0.000 1.461 170 Y CB -0.634 37.797 38.460 -0.048 0.000 1.323 170 Y HN 0.272 nan 8.280 nan 0.000 0.590 171 T N 0.530 115.189 114.554 0.175 0.000 2.882 171 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 171 T C -2.005 172.709 174.700 0.024 0.000 1.014 171 T CA -1.877 60.265 62.100 0.071 0.000 1.049 171 T CB 1.506 70.400 68.868 0.043 0.000 1.001 171 T HN 0.316 nan 8.240 nan 0.000 0.525 172 P HA -0.121 nan 4.420 nan 0.000 0.216 172 P C 1.457 178.714 177.300 -0.072 0.000 1.150 172 P CA 1.081 64.158 63.100 -0.039 0.000 0.837 172 P CB -0.030 31.654 31.700 -0.028 0.000 0.786 173 D N -0.201 120.165 120.400 -0.056 0.000 2.218 173 D HA -0.219 4.421 4.640 -0.000 0.000 0.204 173 D C 1.478 177.711 176.300 -0.111 0.000 0.976 173 D CA 1.124 55.083 54.000 -0.069 0.000 0.853 173 D CB -0.766 40.008 40.800 -0.043 0.000 0.939 173 D HN 0.313 nan 8.370 nan 0.000 0.481 174 Q N 0.249 119.962 119.800 -0.144 0.000 2.378 174 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 174 Q C 2.014 177.761 176.000 -0.422 0.000 0.954 174 Q CA 0.938 56.583 55.803 -0.263 0.000 0.901 174 Q CB 0.465 29.031 28.738 -0.287 0.000 0.981 174 Q HN 0.433 nan 8.270 nan 0.000 0.483 175 V N -2.935 116.767 119.914 -0.354 0.000 3.319 175 V HA 0.095 4.215 4.120 -0.000 0.000 0.317 175 V C 1.739 177.635 176.094 -0.330 0.000 1.411 175 V CA 0.169 62.235 62.300 -0.390 0.000 1.112 175 V CB -0.251 31.376 31.823 -0.326 0.000 1.031 175 V HN 0.161 nan 8.190 nan 0.000 0.448 176 V N -1.177 118.593 119.914 -0.241 0.000 2.568 176 V HA -0.090 4.030 4.120 -0.000 0.000 0.253 176 V C 1.650 177.599 176.094 -0.241 0.000 1.072 176 V CA 2.344 64.523 62.300 -0.201 0.000 1.084 176 V CB -1.090 30.670 31.823 -0.105 0.000 0.676 176 V HN 0.654 nan 8.190 nan 0.000 0.469 177 N N 0.245 118.815 118.700 -0.217 0.000 2.234 177 N HA 0.257 4.997 4.740 -0.000 0.000 0.227 177 N C -0.214 175.191 175.510 -0.174 0.000 1.151 177 N CA 0.069 53.058 53.050 -0.102 0.000 0.865 177 N CB 0.578 39.067 38.487 0.002 0.000 1.066 177 N HN 0.628 nan 8.380 nan 0.000 0.515 178 K N 0.471 120.611 120.400 -0.433 0.000 2.274 178 K HA 0.397 4.717 4.320 -0.000 0.000 0.262 178 K C -1.111 175.186 176.600 -0.506 0.000 0.961 178 K CA -0.412 55.695 56.287 -0.299 0.000 0.833 178 K CB 1.370 33.725 32.500 -0.242 0.000 1.102 178 K HN -0.148 nan 8.250 nan 0.000 0.436 179 F N 3.456 123.448 119.950 0.071 0.000 2.445 179 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 179 F C 0.832 176.737 175.800 0.175 0.000 1.125 179 F CA -1.101 56.971 58.000 0.120 0.000 0.983 179 F CB 0.646 39.675 39.000 0.048 0.000 1.198 179 F HN 0.562 nan 8.300 nan 0.000 0.436 180 F N 1.551 121.574 119.950 0.123 0.000 2.367 180 F HA 0.367 4.894 4.527 -0.000 0.000 0.298 180 F C -0.454 175.405 175.800 0.098 0.000 1.094 180 F CA 0.407 58.464 58.000 0.096 0.000 1.409 180 F CB -0.489 38.553 39.000 0.070 0.000 1.064 180 F HN 0.138 nan 8.300 nan 0.000 0.528 181 L N 0.142 121.106 121.223 -0.433 0.000 2.303 181 L HA 0.404 4.744 4.340 -0.000 0.000 0.256 181 L C -0.969 175.819 176.870 -0.136 0.000 1.034 181 L CA -1.636 52.956 54.840 -0.414 0.000 0.832 181 L CB 1.804 43.441 42.059 -0.702 0.000 1.403 181 L HN -0.113 nan 8.230 nan 0.000 0.419 182 L N 1.845 122.995 121.223 -0.121 0.000 2.534 182 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 182 L C 0.982 177.816 176.870 -0.061 0.000 1.178 182 L CA 1.427 56.215 54.840 -0.087 0.000 0.907 182 L CB 0.124 42.130 42.059 -0.088 0.000 1.164 182 L HN 0.777 nan 8.230 nan 0.000 0.482 183 G N 3.146 111.910 108.800 -0.059 0.000 2.155 183 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 183 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 183 G C 0.301 175.324 174.900 0.204 0.000 0.983 183 G CA 0.486 45.591 45.100 0.008 0.000 0.676 183 G HN 0.590 nan 8.290 nan 0.000 0.528 184 K N 0.172 120.756 120.400 0.306 0.000 2.507 184 K HA 0.337 4.657 4.320 -0.000 0.000 0.252 184 K C -0.188 176.659 176.600 0.412 0.000 0.943 184 K CA -0.791 55.672 56.287 0.292 0.000 0.808 184 K CB 1.246 33.825 32.500 0.132 0.000 1.142 184 K HN 0.236 nan 8.250 nan 0.000 0.426 185 N N 0.616 119.446 118.700 0.216 0.000 2.453 185 N HA 0.059 4.799 4.740 -0.000 0.000 0.253 185 N C -0.407 175.195 175.510 0.153 0.000 1.252 185 N CA 0.340 53.354 53.050 -0.060 0.000 0.917 185 N CB 0.593 38.950 38.487 -0.217 0.000 1.117 185 N HN 0.364 nan 8.380 nan 0.000 0.442 186 T N 2.632 117.200 114.554 0.024 0.000 2.939 186 T HA 0.054 4.404 4.350 -0.000 0.000 0.319 186 T C -2.141 172.429 174.700 -0.217 0.000 1.082 186 T CA -0.495 61.531 62.100 -0.123 0.000 1.133 186 T CB 0.273 69.123 68.868 -0.031 0.000 1.019 186 T HN 0.342 nan 8.240 nan 0.000 0.548 187 P HA 0.248 nan 4.420 nan 0.000 0.270 187 P C -0.631 176.643 177.300 -0.045 0.000 1.223 187 P CA -0.304 62.671 63.100 -0.208 0.000 0.785 187 P CB 0.601 32.144 31.700 -0.261 0.000 0.923 188 S N 0.910 116.601 115.700 -0.014 0.000 2.688 188 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 188 S C -1.195 173.423 174.600 0.031 0.000 1.175 188 S CA -0.826 57.398 58.200 0.041 0.000 0.818 188 S CB 1.489 64.703 63.200 0.022 0.000 1.157 188 S HN 0.444 nan 8.310 nan 0.000 0.482 189 M N 1.283 120.910 119.600 0.044 0.000 2.322 189 M HA 0.489 4.969 4.480 -0.000 0.000 0.286 189 M C -1.474 174.841 176.300 0.024 0.000 1.111 189 M CA -0.451 54.868 55.300 0.031 0.000 0.941 189 M CB 1.483 34.108 32.600 0.041 0.000 1.671 189 M HN 0.969 nan 8.290 nan 0.000 0.470 190 C N 3.334 122.639 119.300 0.009 0.000 2.665 190 C HA 0.020 4.480 4.460 -0.000 0.000 0.416 190 C C 1.937 176.922 174.990 -0.007 0.000 1.305 190 C CA -0.502 58.515 59.018 -0.002 0.000 1.903 190 C CB 0.055 27.789 27.740 -0.010 0.000 2.704 190 C HN 0.985 nan 8.230 nan 0.000 0.629 191 L N 2.059 123.270 121.223 -0.020 0.000 2.079 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 191 L C 2.431 179.256 176.870 -0.075 0.000 1.081 191 L CA 2.104 56.920 54.840 -0.041 0.000 0.752 191 L CB -0.869 41.155 42.059 -0.058 0.000 0.896 191 L HN 0.877 nan 8.230 nan 0.000 0.433 192 E N -0.685 119.471 120.200 -0.075 0.000 2.110 192 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 192 E C 2.072 178.640 176.600 -0.053 0.000 0.988 192 E CA 1.166 57.512 56.400 -0.090 0.000 0.804 192 E CB -0.177 29.483 29.700 -0.066 0.000 0.745 192 E HN 0.599 nan 8.360 nan 0.000 0.458 193 A N 0.981 123.787 122.820 -0.023 0.000 1.930 193 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 193 A C 1.918 179.509 177.584 0.012 0.000 1.175 193 A CA 1.496 53.532 52.037 -0.001 0.000 0.627 193 A CB -0.436 18.569 19.000 0.007 0.000 0.815 193 A HN 0.347 nan 8.150 nan 0.000 0.443 194 E N -0.292 119.914 120.200 0.010 0.000 2.072 194 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 194 E C 1.847 178.478 176.600 0.051 0.000 0.985 194 E CA 1.140 57.559 56.400 0.032 0.000 0.801 194 E CB -0.279 29.441 29.700 0.034 0.000 0.750 194 E HN 0.688 nan 8.360 nan 0.000 0.452 195 I N 1.263 121.833 120.570 0.001 0.000 2.226 195 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 195 I C 2.599 178.813 176.117 0.162 0.000 1.100 195 I CA 1.105 62.425 61.300 0.034 0.000 1.374 195 I CB -0.121 37.687 38.000 -0.320 0.000 1.057 195 I HN 0.006 nan 8.210 nan 0.000 0.413 196 K N 1.289 121.730 120.400 0.069 0.000 2.147 196 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 196 K C 2.131 178.781 176.600 0.082 0.000 1.049 196 K CA 1.360 57.700 56.287 0.088 0.000 0.936 196 K CB -0.067 32.458 32.500 0.040 0.000 0.722 196 K HN 0.291 nan 8.250 nan 0.000 0.446 197 A N 1.163 124.020 122.820 0.062 0.000 1.898 197 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 197 A C 1.940 179.534 177.584 0.016 0.000 1.181 197 A CA 1.227 53.286 52.037 0.037 0.000 0.620 197 A CB -0.403 18.617 19.000 0.033 0.000 0.819 197 A HN 0.279 nan 8.150 nan 0.000 0.442 198 I N 0.066 120.659 120.570 0.039 0.000 2.439 198 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 198 I C 2.292 178.281 176.117 -0.213 0.000 1.139 198 I CA 1.477 62.733 61.300 -0.074 0.000 1.438 198 I CB -1.447 36.539 38.000 -0.025 0.000 1.085 198 I HN 0.574 nan 8.210 nan 0.000 0.427 199 E N 1.159 121.324 120.200 -0.058 0.000 2.077 199 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 199 E C 2.381 178.955 176.600 -0.043 0.000 0.989 199 E CA 1.097 57.465 56.400 -0.052 0.000 0.800 199 E CB 0.000 29.848 29.700 0.246 0.000 0.746 199 E HN 0.425 nan 8.360 nan 0.000 0.452 200 L N 0.224 121.444 121.223 -0.006 0.000 2.093 200 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 200 L C 2.627 179.473 176.870 -0.039 0.000 1.085 200 L CA 0.895 55.730 54.840 -0.008 0.000 0.755 200 L CB -0.384 41.679 42.059 0.007 0.000 0.904 200 L HN 0.210 nan 8.230 nan 0.000 0.435 201 A N -0.329 122.451 122.820 -0.067 0.000 1.933 201 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 201 A C 2.335 179.859 177.584 -0.100 0.000 1.175 201 A CA 1.726 53.711 52.037 -0.086 0.000 0.628 201 A CB -0.744 18.197 19.000 -0.098 0.000 0.814 201 A HN 0.189 nan 8.150 nan 0.000 0.444 202 V N 0.135 119.966 119.914 -0.138 0.000 2.307 202 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 202 V C 2.451 178.506 176.094 -0.066 0.000 1.045 202 V CA 2.336 64.557 62.300 -0.132 0.000 1.024 202 V CB -0.681 31.015 31.823 -0.212 0.000 0.651 202 V HN 0.546 nan 8.190 nan 0.000 0.449 203 K N -0.220 120.152 120.400 -0.046 0.000 2.032 203 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 203 K C 2.082 178.700 176.600 0.031 0.000 1.048 203 K CA 1.562 57.848 56.287 -0.002 0.000 0.927 203 K CB -0.489 32.018 32.500 0.011 0.000 0.712 203 K HN 0.322 nan 8.250 nan 0.000 0.441 204 V N 1.160 121.089 119.914 0.025 0.000 2.343 204 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 204 V C 2.208 178.353 176.094 0.086 0.000 1.051 204 V CA 1.829 64.171 62.300 0.070 0.000 1.036 204 V CB -0.371 31.437 31.823 -0.025 0.000 0.654 204 V HN 0.274 nan 8.190 nan 0.000 0.451 205 S N -0.047 115.653 115.700 -0.000 0.000 2.359 205 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 205 S C 1.912 176.550 174.600 0.062 0.000 1.035 205 S CA 1.643 59.846 58.200 0.005 0.000 1.018 205 S CB -0.375 62.801 63.200 -0.039 0.000 0.876 205 S HN 0.447 nan 8.310 nan 0.000 0.448 206 L N 1.249 122.496 121.223 0.040 0.000 2.056 206 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 206 L C 2.153 179.061 176.870 0.062 0.000 1.078 206 L CA 1.126 55.989 54.840 0.038 0.000 0.749 206 L CB -0.566 41.503 42.059 0.016 0.000 0.901 206 L HN 0.198 nan 8.230 nan 0.000 0.433 207 D N -0.869 119.586 120.400 0.091 0.000 2.117 207 D HA -0.213 4.426 4.640 -0.000 0.000 0.197 207 D C 2.042 178.375 176.300 0.056 0.000 0.987 207 D CA 1.458 55.501 54.000 0.072 0.000 0.829 207 D CB -0.195 40.662 40.800 0.094 0.000 0.961 207 D HN 0.277 nan 8.370 nan 0.000 0.460 208 Y N 0.378 120.672 120.300 -0.010 0.000 2.293 208 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 208 Y C 2.117 178.012 175.900 -0.008 0.000 1.137 208 Y CA 0.293 58.389 58.100 -0.008 0.000 1.202 208 Y CB -0.411 38.044 38.460 -0.008 0.000 0.990 208 Y HN -0.045 nan 8.280 nan 0.000 0.537 209 L N 0.397 121.691 121.223 0.118 0.000 2.005 209 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 209 L C 1.972 178.854 176.870 0.021 0.000 1.072 209 L CA 1.918 56.793 54.840 0.058 0.000 0.744 209 L CB -0.729 41.357 42.059 0.044 0.000 0.895 209 L HN 0.171 nan 8.230 nan 0.000 0.433 210 E N -0.707 119.500 120.200 0.012 0.000 2.150 210 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 210 E C 1.326 177.910 176.600 -0.026 0.000 0.985 210 E CA 0.808 57.205 56.400 -0.006 0.000 0.814 210 E CB 0.017 29.714 29.700 -0.005 0.000 0.752 210 E HN 0.285 nan 8.360 nan 0.000 0.466 211 K N 0.805 121.174 120.400 -0.052 0.000 2.404 211 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 211 K C -0.230 176.321 176.600 -0.081 0.000 1.023 211 K CA 0.155 56.392 56.287 -0.083 0.000 1.094 211 K CB -0.196 32.219 32.500 -0.142 0.000 0.841 211 K HN 0.027 nan 8.250 nan 0.000 0.523 212 D N 1.424 121.795 120.400 -0.048 0.000 2.689 212 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 212 D C -1.019 175.255 176.300 -0.044 0.000 1.148 212 D CA 0.569 54.552 54.000 -0.028 0.000 0.656 212 D CB -0.544 40.243 40.800 -0.022 0.000 1.050 212 D HN 0.177 nan 8.370 nan 0.000 0.426 213 R N 0.884 121.339 120.500 -0.077 0.000 2.460 213 R HA 0.443 4.783 4.340 -0.000 0.000 0.303 213 R C -0.108 176.249 176.300 0.096 0.000 0.968 213 R CA -0.945 55.092 56.100 -0.106 0.000 0.889 213 R CB 1.087 31.104 30.300 -0.472 0.000 1.123 213 R HN 0.119 nan 8.270 nan 0.000 0.455 214 D N 0.948 121.414 120.400 0.110 0.000 2.354 214 D HA 0.022 4.661 4.640 -0.000 0.000 0.247 214 D C -0.041 176.427 176.300 0.281 0.000 1.138 214 D CA -0.134 53.961 54.000 0.158 0.000 0.958 214 D CB 0.674 41.528 40.800 0.090 0.000 1.144 214 D HN 0.337 nan 8.370 nan 0.000 0.458 215 D N -0.205 120.302 120.400 0.179 0.000 2.364 215 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 215 D C 0.186 176.569 176.300 0.138 0.000 1.221 215 D CA -0.203 53.858 54.000 0.102 0.000 0.891 215 D CB 0.473 41.272 40.800 -0.002 0.000 1.190 215 D HN 0.309 nan 8.370 nan 0.000 0.449 216 I N -1.362 119.272 120.570 0.107 0.000 2.945 216 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 216 I C 0.615 176.769 176.117 0.063 0.000 1.093 216 I CA -0.420 60.942 61.300 0.104 0.000 1.336 216 I CB 0.877 38.936 38.000 0.098 0.000 1.435 216 I HN 0.138 nan 8.210 nan 0.000 0.593 217 K N 3.691 124.126 120.400 0.058 0.000 2.676 217 K HA 0.457 4.777 4.320 -0.000 0.000 0.205 217 K C -0.743 175.882 176.600 0.041 0.000 1.084 217 K CA -0.267 56.049 56.287 0.048 0.000 1.057 217 K CB 0.473 33.000 32.500 0.045 0.000 0.791 217 K HN 0.570 nan 8.250 nan 0.000 0.484 218 I N 2.998 123.593 120.570 0.041 0.000 2.315 218 I HA 0.165 4.334 4.170 -0.000 0.000 0.291 218 I C -2.119 174.018 176.117 0.033 0.000 1.006 218 I CA -2.247 59.074 61.300 0.035 0.000 1.265 218 I CB 0.765 38.786 38.000 0.036 0.000 1.387 218 I HN -0.112 nan 8.210 nan 0.000 0.475 219 P HA 0.029 nan 4.420 nan 0.000 0.266 219 P C -0.395 176.922 177.300 0.027 0.000 1.186 219 P CA 0.181 63.298 63.100 0.029 0.000 0.767 219 P CB 0.436 32.150 31.700 0.023 0.000 0.820 220 L N 0.000 121.240 121.223 0.028 0.000 2.949 220 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 220 L CA 0.000 54.855 54.840 0.024 0.000 0.813 220 L CB 0.000 42.074 42.059 0.026 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502