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 1i4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 S N 1.362 117.090 115.700 0.048 0.000 2.601 2 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 2 S C 0.226 174.873 174.600 0.078 0.000 1.305 2 S CA -0.443 57.803 58.200 0.078 0.000 1.022 2 S CB 1.173 64.429 63.200 0.093 0.000 0.940 2 S HN 0.451 nan 8.310 nan 0.000 0.525 3 Q N 2.211 122.075 119.800 0.107 0.000 2.286 3 Q HA 0.310 4.650 4.340 -0.000 0.000 0.257 3 Q C -2.265 173.841 176.000 0.177 0.000 0.941 3 Q CA -1.980 53.888 55.803 0.108 0.000 0.912 3 Q CB 0.537 29.309 28.738 0.056 0.000 1.192 3 Q HN 0.506 nan 8.270 nan 0.000 0.410 4 P HA 0.052 nan 4.420 nan 0.000 0.272 4 P C -0.770 176.658 177.300 0.213 0.000 1.223 4 P CA -0.220 62.960 63.100 0.133 0.000 0.784 4 P CB 0.686 32.433 31.700 0.078 0.000 0.923 5 D N 1.881 122.287 120.400 0.009 0.000 2.346 5 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 5 D C -1.985 174.048 176.300 -0.445 0.000 1.259 5 D CA -0.760 53.061 54.000 -0.299 0.000 0.898 5 D CB -0.981 39.609 40.800 -0.350 0.000 1.178 5 D HN 0.259 nan 8.370 nan 0.000 0.457 6 P HA 0.081 nan 4.420 nan 0.000 0.268 6 P C -0.409 176.619 177.300 -0.452 0.000 1.204 6 P CA -0.114 62.419 63.100 -0.945 0.000 0.768 6 P CB 0.298 31.011 31.700 -1.645 0.000 0.842 7 T N 1.119 115.542 114.554 -0.217 0.000 2.899 7 T HA 0.218 4.567 4.350 -0.000 0.000 0.295 7 T C -1.364 173.255 174.700 -0.134 0.000 1.033 7 T CA -1.626 60.396 62.100 -0.130 0.000 1.084 7 T CB 0.304 69.144 68.868 -0.048 0.000 0.979 7 T HN 0.256 nan 8.240 nan 0.000 0.532 8 P HA -0.151 nan 4.420 nan 0.000 0.218 8 P C 0.954 178.238 177.300 -0.028 0.000 1.148 8 P CA 1.406 64.468 63.100 -0.063 0.000 0.822 8 P CB 0.060 31.737 31.700 -0.039 0.000 0.784 9 D N 0.490 120.883 120.400 -0.012 0.000 2.323 9 D HA -0.148 4.492 4.640 -0.000 0.000 0.209 9 D C 1.726 178.048 176.300 0.038 0.000 0.973 9 D CA 0.673 54.684 54.000 0.018 0.000 0.874 9 D CB -0.718 40.095 40.800 0.022 0.000 0.930 9 D HN 0.425 nan 8.370 nan 0.000 0.521 10 E N 0.733 120.947 120.200 0.024 0.000 2.299 10 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 10 E C 0.779 177.416 176.600 0.062 0.000 0.998 10 E CA -0.192 56.243 56.400 0.059 0.000 0.851 10 E CB -0.222 29.522 29.700 0.073 0.000 0.795 10 E HN 0.202 nan 8.360 nan 0.000 0.492 11 L N 2.922 124.153 121.223 0.014 0.000 2.499 11 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 11 L C 0.310 177.268 176.870 0.147 0.000 1.195 11 L CA -0.059 54.795 54.840 0.023 0.000 0.882 11 L CB 0.086 42.141 42.059 -0.007 0.000 1.133 11 L HN 0.227 nan 8.230 nan 0.000 0.483 12 H N 3.340 122.496 119.070 0.143 0.000 2.964 12 H HA 0.086 4.642 4.556 -0.000 0.000 0.328 12 H C -0.364 175.031 175.328 0.112 0.000 1.030 12 H CA -0.178 55.946 56.048 0.127 0.000 1.445 12 H CB 0.538 30.380 29.762 0.132 0.000 1.449 12 H HN 0.435 nan 8.280 nan 0.000 0.581 13 K N 1.858 122.393 120.400 0.226 0.000 2.213 13 K HA 0.075 4.395 4.320 -0.000 0.000 0.270 13 K C 0.912 177.606 176.600 0.157 0.000 1.002 13 K CA -0.329 56.056 56.287 0.163 0.000 0.868 13 K CB 1.658 34.234 32.500 0.128 0.000 1.093 13 K HN 0.662 nan 8.250 nan 0.000 0.454 14 S N 0.702 116.492 115.700 0.151 0.000 2.419 14 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 14 S C 1.829 176.529 174.600 0.167 0.000 1.016 14 S CA 1.490 59.791 58.200 0.168 0.000 0.974 14 S CB -0.295 62.997 63.200 0.154 0.000 0.786 14 S HN 0.636 nan 8.310 nan 0.000 0.492 15 S N 1.256 117.028 115.700 0.120 0.000 2.507 15 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 15 S C 1.321 175.970 174.600 0.082 0.000 0.988 15 S CA 0.709 58.961 58.200 0.086 0.000 0.944 15 S CB -0.439 62.801 63.200 0.066 0.000 0.762 15 S HN 0.711 nan 8.310 nan 0.000 0.526 16 E N -0.274 119.993 120.200 0.112 0.000 2.481 16 E HA 0.271 4.621 4.350 -0.000 0.000 0.198 16 E C -0.692 175.990 176.600 0.137 0.000 1.027 16 E CA -0.382 56.077 56.400 0.099 0.000 0.900 16 E CB 0.316 30.074 29.700 0.096 0.000 0.993 16 E HN 0.592 nan 8.360 nan 0.000 0.482 17 F N 0.545 120.489 119.950 -0.009 0.000 2.385 17 F HA 0.233 4.760 4.527 -0.000 0.000 0.360 17 F C 0.709 176.490 175.800 -0.031 0.000 1.122 17 F CA -0.131 57.850 58.000 -0.030 0.000 1.090 17 F CB 1.528 40.494 39.000 -0.057 0.000 1.150 17 F HN -0.316 nan 8.300 nan 0.000 0.472 18 T N 4.415 118.617 114.554 -0.586 0.000 3.069 18 T HA 0.250 4.600 4.350 -0.000 0.000 0.252 18 T C 0.960 175.208 174.700 -0.753 0.000 1.053 18 T CA 0.385 62.175 62.100 -0.516 0.000 0.964 18 T CB -0.259 68.463 68.868 -0.244 0.000 1.005 18 T HN 0.743 nan 8.240 nan 0.000 0.532 19 G N 0.858 108.735 108.800 -1.539 0.000 2.508 19 G HA2 0.349 4.309 3.960 -0.000 0.000 0.278 19 G HA3 0.349 4.309 3.960 -0.000 0.000 0.278 19 G C -0.427 174.040 174.900 -0.721 0.000 1.389 19 G CA -0.347 44.147 45.100 -1.009 0.000 1.050 19 G HN 0.226 nan 8.290 nan 0.000 0.522 20 T N 1.282 115.708 114.554 -0.213 0.000 2.747 20 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 20 T C 1.315 176.016 174.700 0.001 0.000 0.952 20 T CA -0.278 61.694 62.100 -0.212 0.000 0.983 20 T CB 1.144 69.829 68.868 -0.306 0.000 0.930 20 T HN 0.373 nan 8.240 nan 0.000 0.494 21 M N 3.482 123.111 119.600 0.048 0.000 2.346 21 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 21 M C 2.163 178.373 176.300 -0.150 0.000 1.064 21 M CA 1.327 56.620 55.300 -0.012 0.000 1.083 21 M CB -0.755 31.878 32.600 0.054 0.000 1.399 21 M HN 0.698 nan 8.290 nan 0.000 0.435 22 G N -0.477 108.197 108.800 -0.211 0.000 2.448 22 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 22 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 22 G C 1.299 176.215 174.900 0.027 0.000 1.127 22 G CA 0.980 46.049 45.100 -0.052 0.000 0.766 22 G HN 0.497 nan 8.290 nan 0.000 0.552 23 N N -0.273 118.416 118.700 -0.018 0.000 2.396 23 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 23 N C 1.853 177.435 175.510 0.121 0.000 1.028 23 N CA 0.908 54.027 53.050 0.115 0.000 0.893 23 N CB -0.166 38.464 38.487 0.237 0.000 0.967 23 N HN 0.379 nan 8.380 nan 0.000 0.440 24 M N 0.663 120.101 119.600 -0.269 0.000 2.248 24 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 24 M C 1.761 177.921 176.300 -0.232 0.000 1.079 24 M CA 1.457 56.461 55.300 -0.493 0.000 1.150 24 M CB -0.112 31.771 32.600 -1.194 0.000 1.366 24 M HN -0.095 nan 8.290 nan 0.000 0.433 25 K N -0.982 119.320 120.400 -0.163 0.000 2.063 25 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 25 K C 2.136 178.858 176.600 0.203 0.000 1.048 25 K CA 1.982 58.342 56.287 0.122 0.000 0.928 25 K CB -0.675 31.951 32.500 0.209 0.000 0.713 25 K HN 0.507 nan 8.250 nan 0.000 0.442 26 Y N 1.496 121.822 120.300 0.042 0.000 2.241 26 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 26 Y C 1.555 177.334 175.900 -0.202 0.000 1.166 26 Y CA 1.544 59.627 58.100 -0.029 0.000 1.203 26 Y CB -0.105 38.338 38.460 -0.029 0.000 0.977 26 Y HN 0.054 nan 8.280 nan 0.000 0.529 27 L N -1.370 119.777 121.223 -0.126 0.000 2.291 27 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 27 L C 0.920 177.612 176.870 -0.297 0.000 1.120 27 L CA 1.148 55.802 54.840 -0.309 0.000 0.799 27 L CB -0.338 41.652 42.059 -0.114 0.000 0.925 27 L HN 0.284 nan 8.230 nan 0.000 0.446 28 Y N -2.821 117.584 120.300 0.174 0.000 2.563 28 Y HA 0.182 4.732 4.550 -0.000 0.000 0.250 28 Y C 0.419 176.479 175.900 0.268 0.000 1.126 28 Y CA -1.004 57.270 58.100 0.291 0.000 1.231 28 Y CB 0.459 39.130 38.460 0.352 0.000 1.288 28 Y HN -0.089 nan 8.280 nan 0.000 0.537 29 D N 1.811 122.398 120.400 0.311 0.000 2.422 29 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 29 D C -0.174 176.268 176.300 0.236 0.000 1.190 29 D CA 0.232 54.386 54.000 0.257 0.000 0.905 29 D CB -0.051 40.874 40.800 0.209 0.000 1.034 29 D HN 0.193 nan 8.370 nan 0.000 0.507 30 D N 2.846 123.414 120.400 0.280 0.000 2.704 30 D HA -0.309 4.331 4.640 -0.000 0.000 0.232 30 D C -1.285 175.153 176.300 0.229 0.000 1.183 30 D CA 1.026 55.194 54.000 0.280 0.000 0.647 30 D CB -1.428 39.484 40.800 0.187 0.000 1.013 30 D HN 0.617 nan 8.370 nan 0.000 0.415 31 H N 0.780 119.948 119.070 0.162 0.000 2.924 31 H HA 0.573 5.129 4.556 -0.000 0.000 0.333 31 H C -1.104 174.284 175.328 0.099 0.000 0.979 31 H CA -0.526 55.504 56.048 -0.029 0.000 1.326 31 H CB 0.563 30.211 29.762 -0.190 0.000 1.600 31 H HN 0.181 nan 8.280 nan 0.000 0.520 32 Y N 1.393 121.419 120.300 -0.458 0.000 2.661 32 Y HA 0.429 4.979 4.550 -0.000 0.000 0.339 32 Y C -2.321 173.313 175.900 -0.443 0.000 1.186 32 Y CA -1.368 56.450 58.100 -0.470 0.000 1.137 32 Y CB -0.028 38.153 38.460 -0.465 0.000 1.354 32 Y HN 0.326 nan 8.280 nan 0.000 0.469 33 V N 2.506 122.238 119.914 -0.302 0.000 2.481 33 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 33 V C -0.271 175.708 176.094 -0.192 0.000 1.042 33 V CA -0.162 62.000 62.300 -0.230 0.000 0.928 33 V CB 1.389 33.051 31.823 -0.269 0.000 0.986 33 V HN 0.792 nan 8.190 nan 0.000 0.462 34 S N 3.116 118.769 115.700 -0.078 0.000 2.571 34 S HA 0.889 5.359 4.470 -0.000 0.000 0.284 34 S C -0.724 173.886 174.600 0.017 0.000 1.128 34 S CA 0.080 58.273 58.200 -0.012 0.000 0.970 34 S CB 1.464 64.748 63.200 0.140 0.000 1.039 34 S HN 1.249 nan 8.310 nan 0.000 0.485 35 A N 2.387 125.215 122.820 0.014 0.000 2.589 35 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 35 A C -0.520 177.066 177.584 0.003 0.000 1.062 35 A CA -0.545 51.490 52.037 -0.004 0.000 0.686 35 A CB 1.658 20.626 19.000 -0.053 0.000 1.282 35 A HN 0.944 nan 8.150 nan 0.000 0.404 36 T N -0.395 114.158 114.554 -0.001 0.000 2.848 36 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 36 T C -0.325 174.336 174.700 -0.065 0.000 0.995 36 T CA -0.244 61.849 62.100 -0.012 0.000 0.970 36 T CB 0.489 69.356 68.868 -0.000 0.000 0.976 36 T HN 0.970 nan 8.240 nan 0.000 0.441 37 K N 1.241 121.584 120.400 -0.095 0.000 3.244 37 K HA -0.109 4.211 4.320 -0.000 0.000 0.270 37 K C 0.195 176.789 176.600 -0.011 0.000 1.016 37 K CA 0.753 56.974 56.287 -0.111 0.000 0.754 37 K CB -2.310 30.043 32.500 -0.246 0.000 1.326 37 K HN 0.819 nan 8.250 nan 0.000 0.465 38 V N -2.637 117.295 119.914 0.030 0.000 2.975 38 V HA 0.767 4.887 4.120 -0.000 0.000 0.318 38 V C 0.060 176.299 176.094 0.241 0.000 1.077 38 V CA -1.118 61.251 62.300 0.115 0.000 1.000 38 V CB 2.236 34.123 31.823 0.107 0.000 1.066 38 V HN 0.320 nan 8.190 nan 0.000 0.452 39 M N 3.037 122.816 119.600 0.299 0.000 2.326 39 M HA 0.498 4.978 4.480 -0.000 0.000 0.292 39 M C 0.066 176.433 176.300 0.111 0.000 1.081 39 M CA -0.400 55.058 55.300 0.264 0.000 0.919 39 M CB 2.179 34.857 32.600 0.130 0.000 1.634 39 M HN 1.173 nan 8.290 nan 0.000 0.451 40 S N 3.057 118.617 115.700 -0.233 0.000 2.558 40 S HA 0.145 4.615 4.470 -0.000 0.000 0.291 40 S C 0.562 175.009 174.600 -0.255 0.000 1.306 40 S CA -0.060 57.711 58.200 -0.715 0.000 1.056 40 S CB 0.488 63.259 63.200 -0.716 0.000 0.836 40 S HN 0.887 nan 8.310 nan 0.000 0.504 41 V N -1.994 117.796 119.914 -0.206 0.000 3.556 41 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 41 V C 0.042 176.102 176.094 -0.056 0.000 1.422 41 V CA 0.448 62.701 62.300 -0.078 0.000 1.038 41 V CB -0.581 31.227 31.823 -0.024 0.000 0.850 41 V HN 0.916 nan 8.190 nan 0.000 0.437 42 D N -0.593 119.759 120.400 -0.081 0.000 2.725 42 D HA 0.482 5.122 4.640 -0.000 0.000 0.292 42 D C -1.442 174.838 176.300 -0.032 0.000 1.288 42 D CA -0.458 53.525 54.000 -0.027 0.000 0.784 42 D CB 2.032 42.844 40.800 0.019 0.000 1.308 42 D HN 0.229 nan 8.370 nan 0.000 0.429 43 K N 0.476 120.886 120.400 0.017 0.000 2.509 43 K HA 0.483 4.803 4.320 -0.000 0.000 0.266 43 K C -0.511 176.170 176.600 0.136 0.000 0.987 43 K CA -0.743 55.568 56.287 0.039 0.000 0.868 43 K CB 2.374 34.886 32.500 0.021 0.000 1.421 43 K HN 0.356 nan 8.250 nan 0.000 0.444 44 F N 0.703 120.608 119.950 -0.074 0.000 2.373 44 F HA 0.386 4.913 4.527 -0.000 0.000 0.253 44 F C -0.238 175.529 175.800 -0.055 0.000 0.954 44 F CA -0.461 57.498 58.000 -0.070 0.000 1.136 44 F CB 0.546 39.464 39.000 -0.138 0.000 1.342 44 F HN 0.188 nan 8.300 nan 0.000 0.701 45 L N 0.685 121.758 121.223 -0.250 0.000 2.431 45 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 45 L C 1.523 178.297 176.870 -0.160 0.000 1.098 45 L CA -0.118 54.498 54.840 -0.373 0.000 0.800 45 L CB 1.086 42.880 42.059 -0.442 0.000 1.210 45 L HN 0.356 nan 8.230 nan 0.000 0.465 46 A N -0.122 122.574 122.820 -0.206 0.000 2.024 46 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 46 A C 1.657 179.248 177.584 0.011 0.000 1.164 46 A CA 1.751 53.726 52.037 -0.102 0.000 0.643 46 A CB -1.039 17.886 19.000 -0.124 0.000 0.806 46 A HN 0.956 nan 8.150 nan 0.000 0.451 47 H N -1.507 117.537 119.070 -0.043 0.000 2.517 47 H HA 0.344 4.900 4.556 -0.000 0.000 0.282 47 H C -0.616 174.712 175.328 0.000 0.000 1.023 47 H CA -0.122 55.920 56.048 -0.010 0.000 1.169 47 H CB -0.162 29.601 29.762 0.001 0.000 1.454 47 H HN 0.556 nan 8.280 nan 0.000 0.556 48 D N 0.878 121.414 120.400 0.226 0.000 2.423 48 D HA 0.475 5.115 4.640 -0.000 0.000 0.235 48 D C -0.643 175.676 176.300 0.031 0.000 1.011 48 D CA -0.911 53.144 54.000 0.091 0.000 0.963 48 D CB 1.994 42.840 40.800 0.077 0.000 1.349 48 D HN 0.197 nan 8.370 nan 0.000 0.508 49 L N 0.040 121.259 121.223 -0.006 0.000 2.408 49 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 49 L C -0.688 176.107 176.870 -0.125 0.000 0.986 49 L CA -1.003 53.782 54.840 -0.091 0.000 0.820 49 L CB 2.031 44.035 42.059 -0.091 0.000 1.303 49 L HN 0.376 nan 8.230 nan 0.000 0.411 50 I N 1.983 122.430 120.570 -0.204 0.000 2.404 50 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 50 I C -1.123 174.863 176.117 -0.218 0.000 0.992 50 I CA -0.543 60.706 61.300 -0.085 0.000 1.149 50 I CB 1.575 39.593 38.000 0.029 0.000 1.315 50 I HN 0.403 nan 8.210 nan 0.000 0.446 51 Y N 3.500 123.829 120.300 0.049 0.000 2.524 51 Y HA 0.364 4.913 4.550 -0.000 0.000 0.344 51 Y C 0.159 176.092 175.900 0.055 0.000 1.012 51 Y CA -1.041 57.085 58.100 0.042 0.000 1.068 51 Y CB 1.412 39.885 38.460 0.022 0.000 1.249 51 Y HN 0.410 nan 8.280 nan 0.000 0.468 52 N N 3.278 122.106 118.700 0.213 0.000 2.482 52 N HA 0.338 5.078 4.740 -0.000 0.000 0.242 52 N C -1.223 174.374 175.510 0.145 0.000 1.100 52 N CA 0.205 53.340 53.050 0.141 0.000 0.946 52 N CB 0.141 38.684 38.487 0.093 0.000 1.227 52 N HN 0.514 nan 8.380 nan 0.000 0.508 53 I N 0.934 121.601 120.570 0.162 0.000 2.447 53 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 53 I C -0.114 176.129 176.117 0.211 0.000 1.023 53 I CA -0.550 60.846 61.300 0.160 0.000 1.083 53 I CB 1.697 39.787 38.000 0.150 0.000 1.245 53 I HN 0.086 nan 8.210 nan 0.000 0.434 54 S N 3.389 119.136 115.700 0.079 0.000 2.541 54 S HA 0.174 4.644 4.470 -0.000 0.000 0.283 54 S C -0.373 174.072 174.600 -0.257 0.000 1.196 54 S CA -0.499 57.660 58.200 -0.068 0.000 1.062 54 S CB 1.355 64.514 63.200 -0.069 0.000 1.009 54 S HN 0.571 nan 8.310 nan 0.000 0.502 55 D N 2.622 122.607 120.400 -0.691 0.000 2.402 55 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 55 D C 1.420 177.502 176.300 -0.363 0.000 1.226 55 D CA -0.459 53.054 54.000 -0.811 0.000 0.918 55 D CB 0.498 40.527 40.800 -1.285 0.000 1.043 55 D HN 0.366 nan 8.370 nan 0.000 0.506 56 K N 4.120 124.386 120.400 -0.223 0.000 2.020 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 56 K C 1.326 177.851 176.600 -0.125 0.000 1.050 56 K CA 0.894 57.100 56.287 -0.135 0.000 0.929 56 K CB -0.510 31.938 32.500 -0.087 0.000 0.714 56 K HN 0.220 nan 8.250 nan 0.000 0.443 57 K N 1.022 121.342 120.400 -0.134 0.000 1.993 57 K HA -0.026 4.294 4.320 -0.000 0.000 0.220 57 K C 2.178 178.721 176.600 -0.095 0.000 1.014 57 K CA 0.973 57.200 56.287 -0.100 0.000 1.028 57 K CB -0.675 31.766 32.500 -0.099 0.000 0.862 57 K HN 0.095 nan 8.250 nan 0.000 0.446 58 L N 1.210 122.381 121.223 -0.087 0.000 2.549 58 L HA -0.072 4.268 4.340 -0.000 0.000 0.230 58 L C 0.641 177.453 176.870 -0.097 0.000 1.162 58 L CA 0.894 55.694 54.840 -0.066 0.000 0.834 58 L CB -0.852 41.193 42.059 -0.023 0.000 0.947 58 L HN 0.428 nan 8.230 nan 0.000 0.452 59 K N 0.044 120.348 120.400 -0.161 0.000 3.096 59 K HA -0.233 4.087 4.320 -0.000 0.000 0.266 59 K C 0.696 177.200 176.600 -0.160 0.000 1.043 59 K CA 0.513 56.693 56.287 -0.179 0.000 0.758 59 K CB -1.604 30.829 32.500 -0.112 0.000 1.260 59 K HN 0.318 nan 8.250 nan 0.000 0.481 60 N N -0.186 118.404 118.700 -0.182 0.000 2.373 60 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 60 N C -0.074 175.508 175.510 0.121 0.000 1.082 60 N CA 0.998 54.034 53.050 -0.022 0.000 0.885 60 N CB 0.169 38.715 38.487 0.097 0.000 0.977 60 N HN 0.581 nan 8.380 nan 0.000 0.462 61 Y N -2.123 118.205 120.300 0.046 0.000 2.677 61 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 61 Y C -0.803 175.091 175.900 -0.010 0.000 1.196 61 Y CA -1.357 56.760 58.100 0.028 0.000 1.059 61 Y CB 0.492 38.988 38.460 0.061 0.000 1.315 61 Y HN -0.203 nan 8.280 nan 0.000 0.455 62 D N -0.442 120.071 120.400 0.188 0.000 2.516 62 D HA 0.205 4.844 4.640 -0.000 0.000 0.241 62 D C -0.636 175.751 176.300 0.146 0.000 1.246 62 D CA -0.133 53.935 54.000 0.112 0.000 0.808 62 D CB 0.734 41.544 40.800 0.017 0.000 1.147 62 D HN 0.517 nan 8.370 nan 0.000 0.527 63 K N 0.669 121.163 120.400 0.157 0.000 2.507 63 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 63 K C -1.675 174.993 176.600 0.113 0.000 0.943 63 K CA -0.663 55.687 56.287 0.104 0.000 0.794 63 K CB 3.133 35.619 32.500 -0.024 0.000 1.188 63 K HN -0.190 nan 8.250 nan 0.000 0.428 64 V N 3.699 123.698 119.914 0.141 0.000 2.487 64 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 64 V C -0.677 175.496 176.094 0.131 0.000 1.028 64 V CA -0.851 61.475 62.300 0.044 0.000 0.860 64 V CB 1.682 33.451 31.823 -0.091 0.000 0.991 64 V HN 0.629 nan 8.190 nan 0.000 0.427 65 K N 2.619 123.041 120.400 0.037 0.000 2.265 65 K HA 0.597 4.917 4.320 -0.000 0.000 0.267 65 K C -0.637 175.860 176.600 -0.171 0.000 0.994 65 K CA -0.218 55.990 56.287 -0.132 0.000 0.860 65 K CB 1.596 33.752 32.500 -0.572 0.000 1.099 65 K HN 0.716 nan 8.250 nan 0.000 0.448 66 T N 3.225 117.732 114.554 -0.078 0.000 2.792 66 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 66 T C -0.987 173.638 174.700 -0.124 0.000 0.990 66 T CA -0.619 61.414 62.100 -0.111 0.000 0.960 66 T CB 0.802 69.658 68.868 -0.021 0.000 0.939 66 T HN 0.647 nan 8.240 nan 0.000 0.439 67 E N 3.840 123.894 120.200 -0.242 0.000 2.266 67 E HA 0.511 4.861 4.350 -0.000 0.000 0.277 67 E C -0.536 175.976 176.600 -0.147 0.000 1.018 67 E CA -0.601 55.646 56.400 -0.254 0.000 0.840 67 E CB 1.654 31.143 29.700 -0.350 0.000 1.082 67 E HN 0.520 nan 8.360 nan 0.000 0.395 68 L N 2.413 123.495 121.223 -0.234 0.000 2.303 68 L HA 0.222 4.562 4.340 -0.000 0.000 0.266 68 L C 1.044 177.821 176.870 -0.155 0.000 1.011 68 L CA -0.710 54.071 54.840 -0.098 0.000 0.818 68 L CB 0.917 42.978 42.059 0.003 0.000 1.326 68 L HN 0.507 nan 8.230 nan 0.000 0.435 69 L N 1.564 122.763 121.223 -0.040 0.000 2.089 69 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 69 L C 0.414 177.325 176.870 0.069 0.000 1.079 69 L CA 1.961 56.796 54.840 -0.008 0.000 0.758 69 L CB -0.577 41.475 42.059 -0.011 0.000 0.891 69 L HN 0.987 nan 8.230 nan 0.000 0.433 70 N N -4.614 114.140 118.700 0.090 0.000 3.020 70 N HA 0.112 4.852 4.740 -0.000 0.000 0.248 70 N C 0.262 175.849 175.510 0.129 0.000 1.480 70 N CA -0.419 52.707 53.050 0.127 0.000 0.874 70 N CB 0.121 38.646 38.487 0.064 0.000 1.433 70 N HN -0.073 nan 8.380 nan 0.000 0.530 71 E N -0.656 119.599 120.200 0.091 0.000 2.118 71 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 71 E C 0.094 176.724 176.600 0.050 0.000 0.992 71 E CA 1.504 57.942 56.400 0.063 0.000 0.804 71 E CB -0.138 29.573 29.700 0.018 0.000 0.741 71 E HN 0.524 nan 8.360 nan 0.000 0.458 72 D N 0.568 120.990 120.400 0.037 0.000 2.123 72 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 72 D C 2.134 178.455 176.300 0.035 0.000 0.992 72 D CA 0.754 54.767 54.000 0.021 0.000 0.833 72 D CB -0.304 40.501 40.800 0.009 0.000 0.954 72 D HN 0.215 nan 8.370 nan 0.000 0.455 73 L N 0.684 121.950 121.223 0.071 0.000 2.046 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 73 L C 2.571 179.552 176.870 0.185 0.000 1.077 73 L CA 1.062 55.984 54.840 0.136 0.000 0.747 73 L CB -0.368 41.782 42.059 0.151 0.000 0.896 73 L HN -0.022 nan 8.230 nan 0.000 0.432 74 A N 0.209 123.111 122.820 0.137 0.000 1.883 74 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 74 A C 2.283 179.928 177.584 0.101 0.000 1.186 74 A CA 2.257 54.373 52.037 0.131 0.000 0.624 74 A CB -0.469 18.592 19.000 0.103 0.000 0.822 74 A HN 0.254 nan 8.150 nan 0.000 0.444 75 K N 0.389 120.822 120.400 0.054 0.000 2.057 75 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 75 K C 2.021 178.614 176.600 -0.012 0.000 1.049 75 K CA 2.063 58.361 56.287 0.018 0.000 0.931 75 K CB -0.316 32.184 32.500 0.001 0.000 0.714 75 K HN 0.472 nan 8.250 nan 0.000 0.440 76 K N -0.946 119.423 120.400 -0.051 0.000 2.063 76 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 76 K C 1.477 177.908 176.600 -0.282 0.000 1.048 76 K CA 1.803 57.968 56.287 -0.204 0.000 0.928 76 K CB -0.198 32.108 32.500 -0.323 0.000 0.713 76 K HN 0.287 nan 8.250 nan 0.000 0.442 77 Y N 0.363 120.686 120.300 0.038 0.000 2.497 77 Y HA 0.077 4.627 4.550 -0.000 0.000 0.265 77 Y C 2.097 178.037 175.900 0.067 0.000 1.111 77 Y CA 0.246 58.384 58.100 0.064 0.000 1.288 77 Y CB 0.207 38.723 38.460 0.094 0.000 1.082 77 Y HN 0.045 nan 8.280 nan 0.000 0.536 78 K N 0.725 121.212 120.400 0.145 0.000 2.049 78 K HA -0.268 4.052 4.320 -0.000 0.000 0.219 78 K C 0.344 176.976 176.600 0.054 0.000 1.056 78 K CA 2.430 58.756 56.287 0.066 0.000 0.946 78 K CB -0.185 32.331 32.500 0.026 0.000 0.723 78 K HN 0.213 nan 8.250 nan 0.000 0.453 79 D N 0.595 121.027 120.400 0.052 0.000 2.388 79 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 79 D C -0.312 176.034 176.300 0.077 0.000 1.133 79 D CA 0.221 54.251 54.000 0.050 0.000 0.831 79 D CB 0.337 41.152 40.800 0.025 0.000 0.962 79 D HN 0.240 nan 8.370 nan 0.000 0.502 80 E N 0.513 120.787 120.200 0.123 0.000 2.277 80 E HA 0.237 4.587 4.350 -0.000 0.000 0.274 80 E C -0.087 176.624 176.600 0.184 0.000 1.022 80 E CA -0.649 55.837 56.400 0.144 0.000 0.853 80 E CB 2.800 32.604 29.700 0.174 0.000 1.086 80 E HN -0.172 nan 8.360 nan 0.000 0.397 81 V N 3.655 123.664 119.914 0.158 0.000 2.389 81 V HA 0.114 4.233 4.120 -0.000 0.000 0.264 81 V C 0.441 176.645 176.094 0.183 0.000 1.049 81 V CA -0.229 62.165 62.300 0.158 0.000 0.932 81 V CB 0.488 32.392 31.823 0.136 0.000 1.011 81 V HN 0.421 nan 8.190 nan 0.000 0.475 82 V N 2.118 122.129 119.914 0.162 0.000 3.158 82 V HA 0.777 4.896 4.120 -0.000 0.000 0.315 82 V C -0.781 175.333 176.094 0.034 0.000 1.148 82 V CA -0.968 61.402 62.300 0.117 0.000 1.042 82 V CB 2.578 34.449 31.823 0.080 0.000 1.101 82 V HN 0.584 nan 8.190 nan 0.000 0.448 83 D N 0.458 120.872 120.400 0.023 0.000 2.252 83 D HA 0.723 5.363 4.640 -0.000 0.000 0.245 83 D C -0.919 175.342 176.300 -0.065 0.000 1.009 83 D CA -0.101 53.909 54.000 0.016 0.000 0.870 83 D CB 2.283 43.154 40.800 0.118 0.000 1.251 83 D HN 0.547 nan 8.370 nan 0.000 0.460 84 V N 1.904 121.773 119.914 -0.075 0.000 2.735 84 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 84 V C -1.214 174.901 176.094 0.034 0.000 1.061 84 V CA -0.797 61.438 62.300 -0.109 0.000 0.913 84 V CB 2.068 33.733 31.823 -0.265 0.000 1.005 84 V HN 0.549 nan 8.190 nan 0.000 0.428 85 Y N 2.042 122.291 120.300 -0.085 0.000 2.333 85 Y HA 0.671 5.221 4.550 -0.000 0.000 0.319 85 Y C -0.065 175.797 175.900 -0.065 0.000 1.200 85 Y CA 0.129 58.206 58.100 -0.038 0.000 1.084 85 Y CB 1.885 40.321 38.460 -0.040 0.000 1.268 85 Y HN 0.935 nan 8.280 nan 0.000 0.422 86 G N 1.689 110.460 108.800 -0.048 0.000 2.441 86 G HA2 0.365 4.325 3.960 -0.000 0.000 0.294 86 G HA3 0.365 4.325 3.960 -0.000 0.000 0.294 86 G C -1.853 173.023 174.900 -0.041 0.000 1.393 86 G CA -0.831 44.275 45.100 0.010 0.000 0.796 86 G HN 0.517 nan 8.290 nan 0.000 0.494 87 S N 0.463 116.186 115.700 0.038 0.000 2.422 87 S HA 0.451 4.921 4.470 -0.000 0.000 0.298 87 S C 0.343 175.011 174.600 0.113 0.000 1.118 87 S CA -0.817 57.424 58.200 0.069 0.000 1.083 87 S CB -0.180 63.075 63.200 0.092 0.000 0.971 87 S HN 0.794 nan 8.310 nan 0.000 0.478 88 N N 3.636 122.335 118.700 -0.001 0.000 2.482 88 N HA 0.420 5.160 4.740 -0.000 0.000 0.279 88 N C -0.826 174.811 175.510 0.212 0.000 1.182 88 N CA -0.431 52.589 53.050 -0.051 0.000 0.969 88 N CB 0.764 39.005 38.487 -0.410 0.000 1.201 88 N HN 0.675 nan 8.380 nan 0.000 0.523 89 Y N -3.374 116.861 120.300 -0.108 0.000 2.588 89 Y HA 0.523 5.073 4.550 -0.000 0.000 0.343 89 Y C -0.715 175.036 175.900 -0.248 0.000 1.065 89 Y CA -1.073 57.035 58.100 0.012 0.000 1.038 89 Y CB 0.965 39.482 38.460 0.096 0.000 1.297 89 Y HN 0.398 nan 8.280 nan 0.000 0.467 90 Y N 0.337 120.736 120.300 0.165 0.000 2.589 90 Y HA 0.305 4.855 4.550 -0.000 0.000 0.271 90 Y C 0.480 176.411 175.900 0.051 0.000 1.107 90 Y CA -0.286 57.825 58.100 0.018 0.000 1.273 90 Y CB 0.570 39.059 38.460 0.049 0.000 1.266 90 Y HN 0.364 nan 8.280 nan 0.000 0.504 91 V N 3.461 123.553 119.914 0.296 0.000 2.493 91 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 91 V C 0.044 176.219 176.094 0.134 0.000 1.016 91 V CA 0.161 62.557 62.300 0.161 0.000 1.097 91 V CB -0.443 31.450 31.823 0.118 0.000 0.947 91 V HN 0.612 nan 8.190 nan 0.000 0.479 92 N N 1.862 120.516 118.700 -0.077 0.000 2.758 92 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 92 N C -0.203 174.994 175.510 -0.522 0.000 1.076 92 N CA 1.005 53.808 53.050 -0.412 0.000 0.696 92 N CB -1.300 37.137 38.487 -0.085 0.000 0.979 92 N HN 0.825 nan 8.380 nan 0.000 0.550 93 c N 2.127 120.517 118.600 -0.351 0.000 2.225 93 c HA 0.502 5.072 4.570 -0.000 0.000 0.328 93 c C -0.042 173.933 174.090 -0.191 0.000 1.187 93 c CA -0.701 55.482 56.329 -0.242 0.000 1.665 93 c CB -1.450 40.871 42.510 -0.315 0.000 2.253 93 c HN 0.247 nan 8.230 nan 0.000 0.497 94 Y N 5.641 126.011 120.300 0.117 0.000 2.330 94 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 94 Y C 0.094 175.924 175.900 -0.116 0.000 1.036 94 Y CA -0.630 57.529 58.100 0.099 0.000 1.125 94 Y CB 0.572 39.135 38.460 0.172 0.000 1.194 94 Y HN 0.574 nan 8.280 nan 0.000 0.469 95 F N -0.354 119.435 119.950 -0.268 0.000 2.746 95 F HA 0.664 5.191 4.527 -0.000 0.000 0.378 95 F C 0.042 175.315 175.800 -0.878 0.000 1.165 95 F CA -1.279 56.316 58.000 -0.674 0.000 1.089 95 F CB 1.375 40.171 39.000 -0.339 0.000 1.439 95 F HN 0.467 nan 8.300 nan 0.000 0.516 96 S N 0.029 115.409 115.700 -0.534 0.000 3.030 96 S HA -0.129 4.340 4.470 -0.000 0.000 0.855 96 S C 0.174 174.709 174.600 -0.108 0.000 0.973 96 S CA 0.141 58.183 58.200 -0.262 0.000 1.342 96 S CB -1.091 62.062 63.200 -0.079 0.000 0.961 96 S HN 0.646 nan 8.310 nan 0.000 0.275 97 S N 2.256 118.047 115.700 0.152 0.000 2.575 97 S HA 0.184 4.654 4.470 -0.000 0.000 0.215 97 S C 1.397 176.094 174.600 0.161 0.000 0.966 97 S CA 0.069 58.466 58.200 0.328 0.000 0.911 97 S CB 0.273 63.634 63.200 0.268 0.000 0.780 97 S HN 0.590 nan 8.310 nan 0.000 0.514 98 K N -0.247 120.211 120.400 0.097 0.000 3.172 98 K HA 0.086 4.406 4.320 -0.000 0.000 0.237 98 K C -0.577 176.048 176.600 0.041 0.000 2.324 98 K CA 0.642 56.967 56.287 0.064 0.000 1.521 98 K CB 0.136 32.667 32.500 0.052 0.000 2.603 98 K HN 0.105 nan 8.250 nan 0.000 0.537 99 D N 0.789 121.206 120.400 0.028 0.000 2.530 99 D HA 0.157 4.797 4.640 -0.000 0.000 0.290 99 D C -0.337 175.963 176.300 0.001 0.000 1.398 99 D CA 0.138 54.144 54.000 0.010 0.000 0.848 99 D CB 0.303 41.109 40.800 0.009 0.000 1.279 99 D HN 0.439 nan 8.370 nan 0.000 0.483 107 G N 0.623 109.413 108.800 -0.017 0.000 2.664 107 G HA2 0.500 4.460 3.960 -0.000 0.000 0.242 107 G HA3 0.500 4.460 3.960 -0.000 0.000 0.242 107 G C -0.181 174.721 174.900 0.004 0.000 1.225 107 G CA -0.112 45.000 45.100 0.020 0.000 0.849 107 G HN 0.552 nan 8.290 nan 0.000 0.581 108 K N -0.324 120.057 120.400 -0.033 0.000 2.468 108 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 108 K C -0.882 175.678 176.600 -0.068 0.000 0.932 108 K CA -0.611 55.550 56.287 -0.210 0.000 0.794 108 K CB 2.491 34.526 32.500 -0.774 0.000 1.241 108 K HN 0.501 nan 8.250 nan 0.000 0.428 109 T N 0.692 115.150 114.554 -0.161 0.000 2.896 109 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 109 T C -1.088 173.368 174.700 -0.407 0.000 1.108 109 T CA -0.395 61.413 62.100 -0.486 0.000 1.004 109 T CB 0.832 69.155 68.868 -0.909 0.000 1.159 109 T HN 0.695 nan 8.240 nan 0.000 0.499 110 c N 3.999 122.182 118.600 -0.696 0.000 2.595 110 c HA 0.977 5.547 4.570 -0.000 0.000 0.338 110 c C -0.035 173.685 174.090 -0.617 0.000 1.219 110 c CA -0.685 55.219 56.329 -0.708 0.000 1.811 110 c CB 0.849 42.753 42.510 -1.009 0.000 2.313 110 c HN 1.072 nan 8.230 nan 0.000 0.499 111 M N 0.256 119.634 119.600 -0.369 0.000 3.472 111 M HA 0.608 5.088 4.480 -0.000 0.000 0.293 111 M C -2.354 173.793 176.300 -0.255 0.000 1.316 111 M CA -0.691 54.541 55.300 -0.113 0.000 0.857 111 M CB 1.550 34.094 32.600 -0.093 0.000 1.708 111 M HN 0.572 nan 8.290 nan 0.000 0.505 112 Y N 0.010 120.365 120.300 0.091 0.000 2.512 112 Y HA 0.688 5.238 4.550 -0.000 0.000 0.348 112 Y C 0.971 176.881 175.900 0.016 0.000 0.990 112 Y CA 0.464 58.591 58.100 0.044 0.000 1.033 112 Y CB 2.041 40.535 38.460 0.056 0.000 1.259 112 Y HN 1.144 nan 8.280 nan 0.000 0.461 113 G N 1.535 110.411 108.800 0.126 0.000 2.652 113 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.318 113 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.318 113 G C 1.108 175.984 174.900 -0.040 0.000 1.295 113 G CA 0.753 45.867 45.100 0.023 0.000 0.999 113 G HN 2.059 nan 8.290 nan 0.000 0.548 114 G N -1.141 107.619 108.800 -0.067 0.000 2.155 114 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.257 114 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.257 114 G C 0.508 175.334 174.900 -0.124 0.000 0.983 114 G CA 1.344 46.398 45.100 -0.076 0.000 0.676 114 G HN 2.278 nan 8.290 nan 0.000 0.528 115 I N -1.313 119.123 120.570 -0.223 0.000 2.493 115 I HA 0.919 5.089 4.170 -0.000 0.000 0.298 115 I C -0.011 175.886 176.117 -0.367 0.000 0.998 115 I CA -0.301 60.806 61.300 -0.322 0.000 1.137 115 I CB 2.494 40.232 38.000 -0.437 0.000 1.310 115 I HN 0.248 nan 8.210 nan 0.000 0.445 116 T N 1.371 115.798 114.554 -0.210 0.000 2.956 116 T HA 0.443 4.793 4.350 -0.000 0.000 0.312 116 T C -0.637 174.090 174.700 0.046 0.000 1.151 116 T CA -1.141 60.916 62.100 -0.072 0.000 1.024 116 T CB 1.635 70.472 68.868 -0.051 0.000 1.140 116 T HN 0.714 nan 8.240 nan 0.000 0.473 117 K N 1.286 121.783 120.400 0.160 0.000 2.436 117 K HA 0.134 4.454 4.320 -0.000 0.000 0.275 117 K C 0.988 177.634 176.600 0.076 0.000 0.999 117 K CA -0.359 56.023 56.287 0.157 0.000 0.980 117 K CB 0.399 32.976 32.500 0.129 0.000 0.919 117 K HN 0.796 nan 8.250 nan 0.000 0.484 118 H N 1.691 120.779 119.070 0.030 0.000 2.317 118 H HA -0.025 4.531 4.556 -0.000 0.000 0.304 118 H C -0.057 175.267 175.328 -0.006 0.000 1.067 118 H CA 1.075 57.136 56.048 0.023 0.000 1.352 118 H CB 0.097 29.912 29.762 0.088 0.000 1.398 118 H HN 0.590 nan 8.280 nan 0.000 0.510 119 E N 0.135 120.222 120.200 -0.188 0.000 2.529 119 E HA 0.157 4.507 4.350 -0.000 0.000 0.259 119 E C 1.079 177.552 176.600 -0.212 0.000 0.966 119 E CA 1.137 57.398 56.400 -0.232 0.000 0.937 119 E CB -0.252 29.422 29.700 -0.043 0.000 0.923 119 E HN 0.725 nan 8.360 nan 0.000 0.468 120 G N 4.152 112.821 108.800 -0.219 0.000 2.187 120 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 120 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 120 G C 0.755 175.512 174.900 -0.238 0.000 1.000 120 G CA 0.714 45.708 45.100 -0.177 0.000 0.718 120 G HN 0.604 nan 8.290 nan 0.000 0.519 121 N N -0.134 118.351 118.700 -0.358 0.000 2.234 121 N HA 0.177 4.917 4.740 -0.000 0.000 0.227 121 N C 0.276 175.390 175.510 -0.661 0.000 1.151 121 N CA -0.167 52.608 53.050 -0.459 0.000 0.865 121 N CB 0.213 38.446 38.487 -0.423 0.000 1.066 121 N HN 0.528 nan 8.380 nan 0.000 0.515 122 H N -0.930 117.985 119.070 -0.258 0.000 2.771 122 H HA 0.284 4.840 4.556 -0.000 0.000 0.367 122 H C -0.661 174.491 175.328 -0.294 0.000 1.172 122 H CA -0.635 55.280 56.048 -0.222 0.000 1.186 122 H CB 0.703 30.435 29.762 -0.050 0.000 1.790 122 H HN -0.083 nan 8.280 nan 0.000 0.556 123 F N 1.085 121.118 119.950 0.138 0.000 2.427 123 F HA 0.028 4.555 4.527 -0.000 0.000 0.352 123 F C 1.482 177.313 175.800 0.051 0.000 1.100 123 F CA -0.352 57.687 58.000 0.066 0.000 1.191 123 F CB 0.491 39.520 39.000 0.049 0.000 1.128 123 F HN 0.468 nan 8.300 nan 0.000 0.533 124 D N 1.018 121.524 120.400 0.176 0.000 2.170 124 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 124 D C 1.486 177.850 176.300 0.107 0.000 1.004 124 D CA 1.629 55.694 54.000 0.109 0.000 0.860 124 D CB -0.224 40.624 40.800 0.080 0.000 0.931 124 D HN 0.403 nan 8.370 nan 0.000 0.448 125 N N -0.676 118.099 118.700 0.125 0.000 2.362 125 N HA 0.129 4.869 4.740 -0.000 0.000 0.211 125 N C 0.696 176.253 175.510 0.078 0.000 1.170 125 N CA 0.599 53.697 53.050 0.080 0.000 0.828 125 N CB -0.002 38.518 38.487 0.055 0.000 1.034 125 N HN 0.148 nan 8.380 nan 0.000 0.475 126 G N -0.039 108.829 108.800 0.112 0.000 2.244 126 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.274 126 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.274 126 G C 0.211 175.157 174.900 0.077 0.000 1.002 126 G CA 0.368 45.525 45.100 0.095 0.000 0.740 126 G HN 0.420 nan 8.290 nan 0.000 0.516 127 N N -0.808 117.932 118.700 0.067 0.000 2.448 127 N HA 0.645 5.385 4.740 -0.000 0.000 0.274 127 N C 0.576 176.051 175.510 -0.059 0.000 1.239 127 N CA -0.287 52.752 53.050 -0.019 0.000 0.982 127 N CB 0.648 39.087 38.487 -0.079 0.000 1.199 127 N HN 0.215 nan 8.380 nan 0.000 0.576 128 L N 0.664 121.811 121.223 -0.126 0.000 2.331 128 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 128 L C 0.109 176.788 176.870 -0.318 0.000 1.022 128 L CA -0.867 53.888 54.840 -0.141 0.000 0.812 128 L CB 1.387 43.413 42.059 -0.055 0.000 1.257 128 L HN 0.375 nan 8.230 nan 0.000 0.435 129 Q N 2.310 121.903 119.800 -0.345 0.000 2.257 129 Q HA 0.308 4.648 4.340 -0.000 0.000 0.255 129 Q C -1.018 174.890 176.000 -0.153 0.000 0.920 129 Q CA -0.264 55.324 55.803 -0.357 0.000 0.927 129 Q CB 1.119 29.657 28.738 -0.334 0.000 1.229 129 Q HN 0.421 nan 8.270 nan 0.000 0.433 130 N N 2.557 121.172 118.700 -0.142 0.000 2.498 130 N HA 0.389 5.129 4.740 -0.000 0.000 0.287 130 N C -1.290 174.162 175.510 -0.098 0.000 1.097 130 N CA -0.236 52.750 53.050 -0.105 0.000 0.973 130 N CB 1.670 40.095 38.487 -0.102 0.000 1.153 130 N HN 0.353 nan 8.380 nan 0.000 0.472 131 V N 2.700 122.550 119.914 -0.108 0.000 2.483 131 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 131 V C -0.066 175.907 176.094 -0.202 0.000 1.027 131 V CA -0.900 61.328 62.300 -0.120 0.000 0.855 131 V CB 1.797 33.568 31.823 -0.087 0.000 0.995 131 V HN 0.458 nan 8.190 nan 0.000 0.424 132 L N 6.753 127.852 121.223 -0.205 0.000 2.360 132 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 132 L C -0.426 176.217 176.870 -0.379 0.000 1.121 132 L CA 0.598 55.270 54.840 -0.279 0.000 0.845 132 L CB 0.337 42.276 42.059 -0.200 0.000 1.143 132 L HN 0.414 nan 8.230 nan 0.000 0.452 133 I N 6.098 126.304 120.570 -0.606 0.000 2.355 133 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 133 I C 0.111 175.892 176.117 -0.561 0.000 0.999 133 I CA -0.371 60.507 61.300 -0.703 0.000 1.163 133 I CB 1.162 38.405 38.000 -1.262 0.000 1.316 133 I HN 0.615 nan 8.210 nan 0.000 0.454 134 R N 4.559 124.858 120.500 -0.336 0.000 2.294 134 R HA 0.632 4.972 4.340 -0.000 0.000 0.319 134 R C -0.815 175.353 176.300 -0.221 0.000 0.984 134 R CA -0.643 55.302 56.100 -0.258 0.000 0.861 134 R CB 2.143 32.354 30.300 -0.149 0.000 1.104 134 R HN 0.339 nan 8.270 nan 0.000 0.451 135 V N 4.590 124.358 119.914 -0.244 0.000 2.427 135 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 135 V C -0.900 174.997 176.094 -0.329 0.000 1.034 135 V CA -0.673 61.520 62.300 -0.178 0.000 0.893 135 V CB 1.096 32.899 31.823 -0.033 0.000 0.982 135 V HN 0.578 nan 8.190 nan 0.000 0.452 136 Y N 2.228 122.322 120.300 -0.345 0.000 2.341 136 Y HA 0.540 5.089 4.550 -0.000 0.000 0.338 136 Y C 0.283 176.078 175.900 -0.174 0.000 0.965 136 Y CA -0.850 57.082 58.100 -0.279 0.000 1.108 136 Y CB 1.739 39.940 38.460 -0.431 0.000 1.180 136 Y HN 0.596 nan 8.280 nan 0.000 0.458 137 E N 3.364 123.592 120.200 0.046 0.000 2.155 137 E HA 0.274 4.624 4.350 -0.000 0.000 0.264 137 E C -0.731 175.927 176.600 0.097 0.000 0.886 137 E CA -0.676 55.776 56.400 0.085 0.000 0.752 137 E CB 0.755 30.523 29.700 0.113 0.000 1.133 137 E HN 0.581 nan 8.360 nan 0.000 0.414 138 N N 3.864 122.628 118.700 0.108 0.000 2.725 138 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 138 N C -0.581 174.987 175.510 0.097 0.000 1.031 138 N CA 1.326 54.431 53.050 0.092 0.000 0.720 138 N CB -0.814 37.716 38.487 0.073 0.000 0.930 138 N HN 0.811 nan 8.380 nan 0.000 0.543 139 K N -3.070 117.412 120.400 0.137 0.000 3.500 139 K HA -0.251 4.069 4.320 -0.000 0.000 0.313 139 K C -0.193 176.540 176.600 0.221 0.000 1.338 139 K CA 1.291 57.682 56.287 0.174 0.000 0.963 139 K CB -0.720 31.841 32.500 0.103 0.000 1.267 139 K HN 0.457 nan 8.250 nan 0.000 0.448 140 R N 1.235 121.826 120.500 0.152 0.000 2.387 140 R HA 0.225 4.565 4.340 -0.000 0.000 0.314 140 R C -0.212 176.021 176.300 -0.112 0.000 0.958 140 R CA -0.545 55.587 56.100 0.053 0.000 0.846 140 R CB 1.149 31.458 30.300 0.015 0.000 1.147 140 R HN 0.159 nan 8.270 nan 0.000 0.447 141 N N 2.141 120.639 118.700 -0.336 0.000 2.421 141 N HA -0.052 4.688 4.740 -0.000 0.000 0.260 141 N C 0.647 175.967 175.510 -0.318 0.000 1.173 141 N CA -0.194 52.449 53.050 -0.679 0.000 0.960 141 N CB 0.726 38.742 38.487 -0.785 0.000 1.273 141 N HN 0.643 nan 8.380 nan 0.000 0.497 142 T N 1.463 115.881 114.554 -0.226 0.000 2.852 142 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 142 T C 1.079 175.727 174.700 -0.087 0.000 1.038 142 T CA 0.609 62.643 62.100 -0.110 0.000 1.141 142 T CB -0.155 68.683 68.868 -0.050 0.000 0.869 142 T HN 0.529 nan 8.240 nan 0.000 0.439 143 I N -2.115 118.403 120.570 -0.086 0.000 3.095 143 I HA 0.793 4.963 4.170 -0.000 0.000 0.310 143 I C -1.690 174.412 176.117 -0.025 0.000 1.196 143 I CA -1.345 59.946 61.300 -0.015 0.000 0.985 143 I CB 2.633 40.683 38.000 0.083 0.000 1.250 143 I HN -0.112 nan 8.210 nan 0.000 0.446 144 S N 2.524 118.233 115.700 0.014 0.000 2.548 144 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 144 S C -1.003 173.601 174.600 0.008 0.000 1.129 144 S CA -0.593 57.569 58.200 -0.064 0.000 0.931 144 S CB 1.636 64.748 63.200 -0.146 0.000 1.068 144 S HN 0.699 nan 8.310 nan 0.000 0.480 145 F N -0.343 119.449 119.950 -0.264 0.000 2.643 145 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 145 F C -0.719 174.875 175.800 -0.343 0.000 1.096 145 F CA -1.078 56.693 58.000 -0.382 0.000 0.953 145 F CB 1.070 39.574 39.000 -0.828 0.000 1.345 145 F HN 0.364 nan 8.300 nan 0.000 0.468 146 E N 1.569 121.635 120.200 -0.224 0.000 2.191 146 E HA 0.593 4.942 4.350 -0.000 0.000 0.274 146 E C -0.986 175.540 176.600 -0.122 0.000 0.948 146 E CA -1.226 55.039 56.400 -0.224 0.000 0.802 146 E CB 2.760 32.378 29.700 -0.136 0.000 1.137 146 E HN 0.658 nan 8.360 nan 0.000 0.397 147 V N -0.073 119.760 119.914 -0.134 0.000 3.019 147 V HA 0.585 4.705 4.120 -0.000 0.000 0.317 147 V C -0.767 175.294 176.094 -0.054 0.000 1.094 147 V CA -0.849 61.426 62.300 -0.041 0.000 1.000 147 V CB 1.771 33.583 31.823 -0.018 0.000 1.060 147 V HN 0.639 nan 8.190 nan 0.000 0.443 148 Q N 0.444 120.225 119.800 -0.033 0.000 2.413 148 Q HA 0.785 5.125 4.340 -0.000 0.000 0.276 148 Q C -0.764 175.213 176.000 -0.038 0.000 1.099 148 Q CA -0.474 55.306 55.803 -0.038 0.000 0.814 148 Q CB 2.329 31.051 28.738 -0.026 0.000 1.379 148 Q HN 0.983 nan 8.270 nan 0.000 0.436 149 T N -0.427 114.119 114.554 -0.012 0.000 2.894 149 T HA 0.219 4.569 4.350 -0.000 0.000 0.309 149 T C -1.029 173.746 174.700 0.125 0.000 1.208 149 T CA -0.607 61.505 62.100 0.021 0.000 1.016 149 T CB 1.060 69.934 68.868 0.010 0.000 1.192 149 T HN 0.768 nan 8.240 nan 0.000 0.491 150 D N 1.975 122.488 120.400 0.187 0.000 2.340 150 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 150 D C 0.016 176.622 176.300 0.512 0.000 1.081 150 D CA -0.162 54.039 54.000 0.334 0.000 0.842 150 D CB 0.331 41.267 40.800 0.228 0.000 0.934 150 D HN 0.381 nan 8.370 nan 0.000 0.511 151 K N 0.674 121.263 120.400 0.315 0.000 2.164 151 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 151 K C 0.894 177.503 176.600 0.016 0.000 0.951 151 K CA -0.718 55.612 56.287 0.072 0.000 0.844 151 K CB 2.466 34.957 32.500 -0.015 0.000 1.099 151 K HN -0.232 nan 8.250 nan 0.000 0.435 152 K N 0.427 120.622 120.400 -0.342 0.000 2.062 152 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 152 K C 0.832 177.362 176.600 -0.117 0.000 1.051 152 K CA 0.844 56.893 56.287 -0.396 0.000 0.941 152 K CB 0.167 32.320 32.500 -0.579 0.000 0.719 152 K HN 0.347 nan 8.250 nan 0.000 0.440 153 S N 1.415 117.039 115.700 -0.127 0.000 2.520 153 S HA 0.302 4.772 4.470 -0.000 0.000 0.324 153 S C -1.021 173.551 174.600 -0.046 0.000 1.069 153 S CA -0.686 57.478 58.200 -0.060 0.000 1.121 153 S CB 0.969 64.129 63.200 -0.065 0.000 0.971 153 S HN 0.040 nan 8.310 nan 0.000 0.463 154 V N 5.517 125.425 119.914 -0.010 0.000 2.715 154 V HA 0.721 4.841 4.120 -0.000 0.000 0.310 154 V C 0.362 176.447 176.094 -0.014 0.000 1.054 154 V CA -0.479 61.811 62.300 -0.016 0.000 0.928 154 V CB 2.044 33.866 31.823 -0.003 0.000 1.007 154 V HN 1.015 nan 8.190 nan 0.000 0.437 155 T N 3.786 118.317 114.554 -0.039 0.000 2.930 155 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 155 T C 1.266 175.952 174.700 -0.023 0.000 1.045 155 T CA 0.247 62.320 62.100 -0.045 0.000 1.134 155 T CB 1.313 70.140 68.868 -0.068 0.000 0.961 155 T HN 1.280 nan 8.240 nan 0.000 0.545 156 A N 1.580 124.379 122.820 -0.035 0.000 1.972 156 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 156 A C 2.414 180.061 177.584 0.105 0.000 1.169 156 A CA 1.757 53.747 52.037 -0.079 0.000 0.635 156 A CB -0.989 17.822 19.000 -0.315 0.000 0.810 156 A HN 1.013 nan 8.150 nan 0.000 0.446 157 Q N -0.271 119.497 119.800 -0.054 0.000 2.061 157 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 157 Q C 2.084 178.032 176.000 -0.086 0.000 0.984 157 Q CA 2.066 57.653 55.803 -0.361 0.000 0.846 157 Q CB -0.230 28.078 28.738 -0.717 0.000 0.902 157 Q HN 0.799 nan 8.270 nan 0.000 0.421 158 E N -0.070 120.088 120.200 -0.071 0.000 2.058 158 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 158 E C 2.087 178.625 176.600 -0.104 0.000 0.997 158 E CA 1.354 57.631 56.400 -0.205 0.000 0.801 158 E CB -0.135 29.292 29.700 -0.454 0.000 0.746 158 E HN 0.457 nan 8.360 nan 0.000 0.450 159 L N 0.705 121.954 121.223 0.044 0.000 2.093 159 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 159 L C 2.493 179.505 176.870 0.237 0.000 1.085 159 L CA 1.176 56.096 54.840 0.134 0.000 0.755 159 L CB -0.490 41.718 42.059 0.249 0.000 0.904 159 L HN 0.227 nan 8.230 nan 0.000 0.435 160 D N 0.851 121.494 120.400 0.404 0.000 2.084 160 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 160 D C 2.199 178.749 176.300 0.417 0.000 0.990 160 D CA 1.464 55.751 54.000 0.479 0.000 0.826 160 D CB -0.040 41.194 40.800 0.724 0.000 0.971 160 D HN 0.227 nan 8.370 nan 0.000 0.453 161 I N 0.254 121.103 120.570 0.466 0.000 2.151 161 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 161 I C 2.453 178.827 176.117 0.428 0.000 1.080 161 I CA 1.326 62.981 61.300 0.591 0.000 1.339 161 I CB -0.263 38.038 38.000 0.501 0.000 1.039 161 I HN 0.027 nan 8.210 nan 0.000 0.409 162 K N 0.735 121.296 120.400 0.268 0.000 2.147 162 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 162 K C 2.249 179.028 176.600 0.300 0.000 1.049 162 K CA 1.392 57.811 56.287 0.221 0.000 0.936 162 K CB -0.236 32.316 32.500 0.086 0.000 0.722 162 K HN 0.345 nan 8.250 nan 0.000 0.446 163 A N 1.733 124.729 122.820 0.294 0.000 1.873 163 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 163 A C 2.026 179.835 177.584 0.374 0.000 1.186 163 A CA 1.170 53.441 52.037 0.389 0.000 0.616 163 A CB -0.312 18.813 19.000 0.209 0.000 0.823 163 A HN 0.189 nan 8.150 nan 0.000 0.442 164 R N -0.227 120.430 120.500 0.261 0.000 2.148 164 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 164 R C 2.111 178.548 176.300 0.229 0.000 1.103 164 R CA 1.066 57.266 56.100 0.165 0.000 0.983 164 R CB -0.483 29.810 30.300 -0.012 0.000 0.874 164 R HN 0.705 nan 8.270 nan 0.000 0.451 165 N N 0.928 119.817 118.700 0.315 0.000 2.120 165 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 165 N C 1.678 177.296 175.510 0.181 0.000 1.024 165 N CA 1.150 54.373 53.050 0.288 0.000 0.852 165 N CB -0.057 38.620 38.487 0.318 0.000 1.003 165 N HN 0.132 nan 8.380 nan 0.000 0.424 166 F N 1.765 121.720 119.950 0.009 0.000 2.113 166 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 166 F C 2.249 177.892 175.800 -0.262 0.000 1.103 166 F CA 1.004 58.890 58.000 -0.191 0.000 1.248 166 F CB -0.340 38.384 39.000 -0.460 0.000 0.999 166 F HN -0.029 nan 8.300 nan 0.000 0.475 167 L N -0.038 121.149 121.223 -0.060 0.000 2.191 167 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 167 L C 2.396 179.174 176.870 -0.154 0.000 1.103 167 L CA 1.015 55.772 54.840 -0.139 0.000 0.769 167 L CB -0.635 41.395 42.059 -0.047 0.000 0.908 167 L HN 0.237 nan 8.230 nan 0.000 0.438 168 I N -0.155 120.371 120.570 -0.074 0.000 2.226 168 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 168 I C 2.214 178.293 176.117 -0.063 0.000 1.100 168 I CA 1.164 62.455 61.300 -0.015 0.000 1.374 168 I CB -0.282 37.791 38.000 0.122 0.000 1.057 168 I HN 0.383 nan 8.210 nan 0.000 0.413 169 N N 0.666 119.277 118.700 -0.148 0.000 2.173 169 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 169 N C 1.858 177.196 175.510 -0.287 0.000 1.025 169 N CA 1.002 53.935 53.050 -0.195 0.000 0.852 169 N CB -0.128 38.225 38.487 -0.224 0.000 0.998 169 N HN 0.164 nan 8.380 nan 0.000 0.427 170 K N 1.281 121.379 120.400 -0.503 0.000 2.116 170 K HA 0.054 4.373 4.320 -0.000 0.000 0.203 170 K C 0.900 177.362 176.600 -0.229 0.000 1.052 170 K CA 1.300 57.302 56.287 -0.476 0.000 0.952 170 K CB 0.319 32.308 32.500 -0.851 0.000 0.729 170 K HN -0.129 nan 8.250 nan 0.000 0.446 171 K N 0.415 120.717 120.400 -0.164 0.000 2.501 171 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 171 K C -0.575 176.048 176.600 0.037 0.000 1.067 171 K CA -0.084 56.191 56.287 -0.019 0.000 1.060 171 K CB 0.514 33.046 32.500 0.052 0.000 0.873 171 K HN 0.106 nan 8.250 nan 0.000 0.540 172 N N 1.587 120.276 118.700 -0.019 0.000 2.714 172 N HA -0.207 4.533 4.740 -0.000 0.000 0.252 172 N C 0.809 176.344 175.510 0.042 0.000 1.014 172 N CA 0.374 53.433 53.050 0.014 0.000 0.735 172 N CB -1.341 37.154 38.487 0.012 0.000 0.924 172 N HN 0.167 nan 8.380 nan 0.000 0.540 173 L N -0.809 120.389 121.223 -0.041 0.000 2.034 173 L HA -0.134 4.206 4.340 -0.000 0.000 0.217 173 L C 0.127 176.797 176.870 -0.335 0.000 1.077 173 L CA 1.953 56.649 54.840 -0.240 0.000 0.769 173 L CB -0.172 41.553 42.059 -0.557 0.000 0.890 173 L HN 0.401 nan 8.230 nan 0.000 0.435 174 Y N -0.875 119.478 120.300 0.088 0.000 2.442 174 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 174 Y C 0.229 176.175 175.900 0.077 0.000 0.976 174 Y CA -1.135 57.003 58.100 0.064 0.000 1.040 174 Y CB 1.394 39.876 38.460 0.037 0.000 1.228 174 Y HN 0.042 nan 8.280 nan 0.000 0.451 175 E N 1.189 121.529 120.200 0.233 0.000 2.412 175 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 175 E C -0.061 176.658 176.600 0.198 0.000 0.933 175 E CA -0.865 55.652 56.400 0.194 0.000 0.823 175 E CB 1.539 31.328 29.700 0.147 0.000 1.352 175 E HN 0.587 nan 8.360 nan 0.000 0.406 176 F N 1.590 121.595 119.950 0.091 0.000 2.075 176 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 176 F C 1.944 177.790 175.800 0.077 0.000 1.113 176 F CA 2.169 60.216 58.000 0.079 0.000 1.218 176 F CB -0.118 38.917 39.000 0.058 0.000 0.984 176 F HN 0.476 nan 8.300 nan 0.000 0.472 177 N N -1.477 117.266 118.700 0.070 0.000 2.083 177 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 177 N C 0.984 176.480 175.510 -0.023 0.000 1.047 177 N CA 1.065 54.097 53.050 -0.030 0.000 0.845 177 N CB 0.022 38.568 38.487 0.098 0.000 1.025 177 N HN 0.353 nan 8.380 nan 0.000 0.428 178 S N -1.519 114.215 115.700 0.055 0.000 3.144 178 S HA 0.441 4.911 4.470 -0.000 0.000 0.325 178 S C -1.544 173.128 174.600 0.120 0.000 1.161 178 S CA -0.657 57.600 58.200 0.095 0.000 0.920 178 S CB 1.158 64.405 63.200 0.079 0.000 1.340 178 S HN 0.231 nan 8.310 nan 0.000 0.681 179 S N 0.679 116.452 115.700 0.123 0.000 2.542 179 S HA 0.654 5.124 4.470 -0.000 0.000 0.293 179 S C -2.290 172.332 174.600 0.037 0.000 1.089 179 S CA -1.586 56.689 58.200 0.125 0.000 0.961 179 S CB 1.777 65.098 63.200 0.201 0.000 1.062 179 S HN 0.564 nan 8.310 nan 0.000 0.483 180 P HA 0.102 nan 4.420 nan 0.000 0.241 180 P C -0.652 176.402 177.300 -0.409 0.000 1.191 180 P CA 0.414 63.354 63.100 -0.268 0.000 0.771 180 P CB -0.162 31.300 31.700 -0.398 0.000 0.929 181 Y N -0.251 120.047 120.300 -0.002 0.000 2.387 181 Y HA 0.278 4.828 4.550 -0.000 0.000 0.336 181 Y C 1.819 177.739 175.900 0.033 0.000 1.067 181 Y CA -0.693 57.410 58.100 0.004 0.000 1.114 181 Y CB 1.538 39.984 38.460 -0.023 0.000 1.208 181 Y HN -0.255 nan 8.280 nan 0.000 0.458 182 E N 0.622 120.935 120.200 0.187 0.000 2.102 182 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 182 E C -0.198 176.497 176.600 0.158 0.000 0.971 182 E CA 0.976 57.461 56.400 0.141 0.000 0.821 182 E CB 0.393 30.155 29.700 0.104 0.000 0.777 182 E HN 0.635 nan 8.360 nan 0.000 0.460 183 T N -0.912 113.743 114.554 0.167 0.000 2.906 183 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 183 T C -0.907 173.874 174.700 0.135 0.000 1.061 183 T CA -0.276 61.917 62.100 0.156 0.000 1.000 183 T CB 1.775 70.724 68.868 0.136 0.000 1.103 183 T HN 0.204 nan 8.240 nan 0.000 0.486 184 G N 1.845 110.737 108.800 0.154 0.000 2.716 184 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 184 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 184 G C -2.066 172.972 174.900 0.229 0.000 1.450 184 G CA -0.771 44.386 45.100 0.094 0.000 0.968 184 G HN 0.779 nan 8.290 nan 0.000 0.566 185 Y N 0.391 120.726 120.300 0.058 0.000 2.544 185 Y HA 0.806 5.356 4.550 -0.000 0.000 0.342 185 Y C -1.252 174.724 175.900 0.126 0.000 1.062 185 Y CA -1.782 56.399 58.100 0.136 0.000 1.023 185 Y CB 1.854 40.336 38.460 0.036 0.000 1.308 185 Y HN 0.631 nan 8.280 nan 0.000 0.457 186 I N 4.051 124.806 120.570 0.308 0.000 2.362 186 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 186 I C -1.127 175.070 176.117 0.132 0.000 0.994 186 I CA -0.795 60.561 61.300 0.093 0.000 1.158 186 I CB 1.003 39.068 38.000 0.109 0.000 1.315 186 I HN 0.835 nan 8.210 nan 0.000 0.451 187 K N 7.261 127.637 120.400 -0.040 0.000 2.244 187 K HA 0.447 4.766 4.320 -0.000 0.000 0.260 187 K C -1.754 174.622 176.600 -0.373 0.000 0.951 187 K CA -0.511 55.761 56.287 -0.026 0.000 0.826 187 K CB 1.070 33.638 32.500 0.113 0.000 1.108 187 K HN 0.427 nan 8.250 nan 0.000 0.433 188 F N 4.567 124.190 119.950 -0.545 0.000 2.421 188 F HA 0.453 4.980 4.527 -0.000 0.000 0.337 188 F C 0.104 175.655 175.800 -0.415 0.000 1.105 188 F CA -0.720 56.905 58.000 -0.625 0.000 1.049 188 F CB 1.207 39.456 39.000 -1.252 0.000 1.139 188 F HN 0.268 nan 8.300 nan 0.000 0.479 189 I N 2.940 123.476 120.570 -0.056 0.000 2.448 189 I HA 0.257 4.427 4.170 -0.000 0.000 0.281 189 I C -0.542 175.608 176.117 0.056 0.000 1.027 189 I CA -0.542 60.760 61.300 0.003 0.000 1.111 189 I CB 1.178 39.167 38.000 -0.018 0.000 1.236 189 I HN 0.568 nan 8.210 nan 0.000 0.452 190 E N 4.333 124.596 120.200 0.105 0.000 2.349 190 E HA 0.093 4.442 4.350 -0.000 0.000 0.265 190 E C 0.513 177.156 176.600 0.071 0.000 1.064 190 E CA -0.463 56.003 56.400 0.111 0.000 0.886 190 E CB 0.841 30.632 29.700 0.151 0.000 1.036 190 E HN 0.562 nan 8.360 nan 0.000 0.413 191 N N 2.089 120.824 118.700 0.059 0.000 2.626 191 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 191 N C 0.267 175.800 175.510 0.038 0.000 1.213 191 N CA 0.508 53.583 53.050 0.041 0.000 0.914 191 N CB -0.186 38.323 38.487 0.036 0.000 0.994 191 N HN 0.419 nan 8.380 nan 0.000 0.447 192 N N -1.489 117.238 118.700 0.046 0.000 2.184 192 N HA 0.161 4.901 4.740 -0.000 0.000 0.206 192 N C 1.122 176.656 175.510 0.041 0.000 1.151 192 N CA 0.453 53.526 53.050 0.038 0.000 0.878 192 N CB 0.096 38.606 38.487 0.039 0.000 1.014 192 N HN 0.244 nan 8.380 nan 0.000 0.512 193 G N 0.497 109.325 108.800 0.047 0.000 2.234 193 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 193 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 193 G C -0.151 174.787 174.900 0.064 0.000 0.997 193 G CA 0.037 45.165 45.100 0.046 0.000 0.623 193 G HN 0.623 nan 8.290 nan 0.000 0.514 194 N N 1.652 120.403 118.700 0.085 0.000 2.458 194 N HA 0.389 5.129 4.740 -0.000 0.000 0.258 194 N C 0.206 175.819 175.510 0.172 0.000 1.219 194 N CA 1.421 54.544 53.050 0.123 0.000 0.902 194 N CB 0.508 39.073 38.487 0.131 0.000 1.076 194 N HN 0.588 nan 8.380 nan 0.000 0.455 195 T N 0.500 115.168 114.554 0.189 0.000 2.906 195 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 195 T C -0.648 174.237 174.700 0.309 0.000 1.061 195 T CA -0.798 61.410 62.100 0.180 0.000 1.000 195 T CB 1.222 70.155 68.868 0.108 0.000 1.103 195 T HN 0.459 nan 8.240 nan 0.000 0.486 196 F N -0.613 119.410 119.950 0.122 0.000 2.719 196 F HA 0.844 5.371 4.527 -0.000 0.000 0.309 196 F C -1.888 173.972 175.800 0.101 0.000 1.138 196 F CA -1.458 56.553 58.000 0.018 0.000 0.943 196 F CB 1.138 40.069 39.000 -0.115 0.000 1.304 196 F HN 0.943 nan 8.300 nan 0.000 0.445 197 W N 0.680 121.998 121.300 0.031 0.000 3.047 197 W HA 0.735 5.395 4.660 -0.000 0.000 0.341 197 W C -2.671 173.885 176.519 0.061 0.000 1.225 197 W CA -1.900 55.414 57.345 -0.051 0.000 1.150 197 W CB 0.994 30.493 29.460 0.065 0.000 1.470 197 W HN 0.775 nan 8.180 nan 0.000 0.578 198 Y N 0.993 121.630 120.300 0.562 0.000 2.425 198 Y HA 0.156 4.706 4.550 -0.000 0.000 0.344 198 Y C 0.171 176.397 175.900 0.543 0.000 0.969 198 Y CA -1.138 57.173 58.100 0.352 0.000 1.052 198 Y CB 2.139 40.786 38.460 0.311 0.000 1.215 198 Y HN 0.234 nan 8.280 nan 0.000 0.451 199 D N 3.407 124.167 120.400 0.601 0.000 2.343 199 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 199 D C 0.298 176.906 176.300 0.513 0.000 1.187 199 D CA 0.220 54.530 54.000 0.516 0.000 0.875 199 D CB 1.202 42.151 40.800 0.249 0.000 1.136 199 D HN 0.646 nan 8.370 nan 0.000 0.469 200 M N 2.615 122.477 119.600 0.436 0.000 2.595 200 M HA 0.058 4.538 4.480 -0.000 0.000 0.248 200 M C 0.291 176.773 176.300 0.303 0.000 1.119 200 M CA 0.400 55.935 55.300 0.391 0.000 1.079 200 M CB 0.235 32.990 32.600 0.259 0.000 1.472 200 M HN 0.212 nan 8.290 nan 0.000 0.501 201 M N 1.481 121.245 119.600 0.272 0.000 2.423 201 M HA 0.437 4.917 4.480 -0.000 0.000 0.335 201 M C -2.342 173.992 176.300 0.057 0.000 1.177 201 M CA -2.677 52.704 55.300 0.135 0.000 1.038 201 M CB 0.829 33.544 32.600 0.192 0.000 1.641 201 M HN -0.231 nan 8.290 nan 0.000 0.455 202 P HA 0.213 nan 4.420 nan 0.000 0.271 202 P C -0.795 176.295 177.300 -0.351 0.000 1.218 202 P CA -0.325 62.477 63.100 -0.497 0.000 0.780 202 P CB 0.404 31.242 31.700 -1.436 0.000 0.901 203 A N 4.917 127.545 122.820 -0.320 0.000 2.466 203 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 203 A C -1.745 175.752 177.584 -0.145 0.000 1.074 203 A CA -1.000 50.689 52.037 -0.580 0.000 0.774 203 A CB -1.427 17.431 19.000 -0.237 0.000 1.015 203 A HN 0.476 nan 8.150 nan 0.000 0.498 204 P HA 0.405 nan 4.420 nan 0.000 0.267 204 P C 0.418 177.786 177.300 0.114 0.000 1.200 204 P CA 1.173 64.315 63.100 0.070 0.000 0.772 204 P CB 0.765 32.492 31.700 0.045 0.000 0.855 205 G N 2.604 111.478 108.800 0.123 0.000 2.334 205 G HA2 0.058 4.018 3.960 -0.000 0.000 0.315 205 G HA3 0.058 4.018 3.960 -0.000 0.000 0.315 205 G C -0.779 174.113 174.900 -0.013 0.000 1.284 205 G CA 0.046 45.187 45.100 0.069 0.000 0.985 205 G HN 0.533 nan 8.290 nan 0.000 0.504 206 D N -0.957 119.416 120.400 -0.044 0.000 2.431 206 D HA 0.318 4.958 4.640 -0.000 0.000 0.213 206 D C 0.447 176.694 176.300 -0.088 0.000 1.130 206 D CA 0.012 53.919 54.000 -0.156 0.000 0.834 206 D CB 0.713 41.446 40.800 -0.110 0.000 0.985 206 D HN 0.316 nan 8.370 nan 0.000 0.504 207 K N 0.860 121.300 120.400 0.067 0.000 2.668 207 K HA 0.218 4.538 4.320 -0.000 0.000 0.246 207 K C -1.674 175.108 176.600 0.303 0.000 0.976 207 K CA -0.773 55.598 56.287 0.141 0.000 0.902 207 K CB 0.936 33.481 32.500 0.076 0.000 1.172 207 K HN 0.018 nan 8.250 nan 0.000 0.452 208 F N 3.191 123.287 119.950 0.242 0.000 2.467 208 F HA 0.163 4.690 4.527 -0.000 0.000 0.362 208 F C 0.378 176.217 175.800 0.066 0.000 1.090 208 F CA -0.620 57.482 58.000 0.170 0.000 1.202 208 F CB 0.584 39.662 39.000 0.129 0.000 1.113 208 F HN 0.358 nan 8.300 nan 0.000 0.541 209 D N 5.953 126.052 120.400 -0.501 0.000 2.467 209 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 209 D C 0.748 176.556 176.300 -0.820 0.000 1.103 209 D CA -0.011 53.716 54.000 -0.456 0.000 0.886 209 D CB 0.901 41.567 40.800 -0.224 0.000 1.025 209 D HN 0.746 nan 8.370 nan 0.000 0.514 210 Q N 1.363 120.719 119.800 -0.740 0.000 2.061 210 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 210 Q C 1.755 177.474 176.000 -0.468 0.000 0.984 210 Q CA 1.458 56.916 55.803 -0.575 0.000 0.846 210 Q CB -0.086 28.555 28.738 -0.162 0.000 0.902 210 Q HN 0.432 nan 8.270 nan 0.000 0.421 211 S N 0.730 116.069 115.700 -0.602 0.000 2.359 211 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 211 S C 1.940 176.344 174.600 -0.326 0.000 1.035 211 S CA 1.681 59.429 58.200 -0.753 0.000 1.018 211 S CB -0.131 62.739 63.200 -0.551 0.000 0.876 211 S HN 0.296 nan 8.310 nan 0.000 0.448 212 K N -1.149 119.093 120.400 -0.263 0.000 2.148 212 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 212 K C 2.055 178.514 176.600 -0.236 0.000 1.050 212 K CA 1.445 57.607 56.287 -0.207 0.000 0.942 212 K CB -0.357 32.062 32.500 -0.134 0.000 0.724 212 K HN 0.581 nan 8.250 nan 0.000 0.446 213 Y N 1.161 121.254 120.300 -0.344 0.000 2.220 213 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 213 Y C 1.600 177.314 175.900 -0.311 0.000 1.129 213 Y CA 1.242 59.199 58.100 -0.238 0.000 1.161 213 Y CB -0.056 38.335 38.460 -0.115 0.000 0.997 213 Y HN -0.038 nan 8.280 nan 0.000 0.522 214 L N -0.080 120.929 121.223 -0.356 0.000 2.362 214 L HA -0.206 4.134 4.340 -0.000 0.000 0.219 214 L C 2.550 178.962 176.870 -0.764 0.000 1.134 214 L CA 1.093 55.699 54.840 -0.390 0.000 0.807 214 L CB -0.501 41.631 42.059 0.122 0.000 0.927 214 L HN 0.353 nan 8.230 nan 0.000 0.447 215 M N 0.544 119.488 119.600 -1.094 0.000 2.260 215 M HA -0.266 4.213 4.480 -0.000 0.000 0.261 215 M C 2.366 178.161 176.300 -0.840 0.000 1.066 215 M CA 1.668 56.083 55.300 -1.474 0.000 1.082 215 M CB -0.079 31.974 32.600 -0.911 0.000 1.388 215 M HN 0.381 nan 8.290 nan 0.000 0.419 216 M N -1.796 117.339 119.600 -0.775 0.000 2.346 216 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 216 M C 0.867 176.837 176.300 -0.550 0.000 1.064 216 M CA 1.734 56.630 55.300 -0.674 0.000 1.083 216 M CB -1.152 30.934 32.600 -0.857 0.000 1.399 216 M HN 0.242 nan 8.290 nan 0.000 0.435 217 Y N 1.973 122.020 120.300 -0.421 0.000 2.490 217 Y HA 0.021 4.571 4.550 -0.000 0.000 0.281 217 Y C 1.953 177.775 175.900 -0.129 0.000 1.174 217 Y CA -0.110 57.842 58.100 -0.248 0.000 1.295 217 Y CB -0.516 37.871 38.460 -0.122 0.000 1.062 217 Y HN 0.534 nan 8.280 nan 0.000 0.522 218 N N 0.385 119.064 118.700 -0.034 0.000 2.519 218 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 218 N C 0.746 176.251 175.510 -0.008 0.000 1.062 218 N CA 1.526 54.593 53.050 0.030 0.000 0.910 218 N CB -0.627 37.858 38.487 -0.004 0.000 0.958 218 N HN 0.451 nan 8.380 nan 0.000 0.445 219 D N -0.328 120.049 120.400 -0.039 0.000 2.363 219 D HA -0.125 4.515 4.640 -0.000 0.000 0.220 219 D C 0.287 176.568 176.300 -0.031 0.000 0.994 219 D CA -0.026 53.946 54.000 -0.046 0.000 0.890 219 D CB -0.979 39.768 40.800 -0.087 0.000 0.906 219 D HN 0.395 nan 8.370 nan 0.000 0.530 220 N N -0.090 118.600 118.700 -0.017 0.000 2.725 220 N HA -0.253 4.486 4.740 -0.000 0.000 0.249 220 N C -0.601 174.878 175.510 -0.051 0.000 1.103 220 N CA 0.392 53.420 53.050 -0.035 0.000 0.707 220 N CB -0.702 37.762 38.487 -0.039 0.000 1.043 220 N HN 0.177 nan 8.380 nan 0.000 0.553 221 K N 1.644 121.998 120.400 -0.076 0.000 2.472 221 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 221 K C -0.007 176.531 176.600 -0.103 0.000 1.028 221 K CA 0.575 56.775 56.287 -0.144 0.000 1.045 221 K CB 0.444 32.763 32.500 -0.302 0.000 0.902 221 K HN 0.260 nan 8.250 nan 0.000 0.478 222 T N 0.795 115.301 114.554 -0.080 0.000 2.932 222 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 222 T C -0.244 174.455 174.700 -0.002 0.000 1.039 222 T CA -0.577 61.502 62.100 -0.034 0.000 1.024 222 T CB 1.378 70.235 68.868 -0.017 0.000 1.090 222 T HN 0.516 nan 8.240 nan 0.000 0.496 223 V N -1.527 118.411 119.914 0.041 0.000 3.078 223 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 223 V C -1.090 175.047 176.094 0.073 0.000 1.138 223 V CA -1.240 61.115 62.300 0.091 0.000 1.007 223 V CB 1.827 33.758 31.823 0.180 0.000 1.045 223 V HN 0.961 nan 8.190 nan 0.000 0.432 224 D N 2.006 122.451 120.400 0.075 0.000 2.344 224 D HA 0.290 4.930 4.640 -0.000 0.000 0.253 224 D C 1.551 177.906 176.300 0.091 0.000 1.255 224 D CA 0.807 54.845 54.000 0.063 0.000 0.894 224 D CB 1.406 42.238 40.800 0.054 0.000 1.067 224 D HN 0.920 nan 8.370 nan 0.000 0.492 225 S N 3.786 119.551 115.700 0.109 0.000 2.402 225 S HA -0.305 4.165 4.470 -0.000 0.000 0.233 225 S C 1.784 176.457 174.600 0.120 0.000 1.030 225 S CA 1.081 59.359 58.200 0.130 0.000 1.003 225 S CB -0.231 63.078 63.200 0.182 0.000 0.813 225 S HN 0.569 nan 8.310 nan 0.000 0.477 226 K N 1.160 121.654 120.400 0.157 0.000 2.288 226 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 226 K C 1.834 178.469 176.600 0.060 0.000 1.048 226 K CA 1.340 57.696 56.287 0.115 0.000 0.956 226 K CB -0.104 32.500 32.500 0.173 0.000 0.746 226 K HN 0.637 nan 8.250 nan 0.000 0.461 227 S N -1.137 114.599 115.700 0.060 0.000 2.604 227 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 227 S C 0.377 174.999 174.600 0.037 0.000 1.043 227 S CA -0.598 57.626 58.200 0.040 0.000 0.997 227 S CB 0.349 63.574 63.200 0.042 0.000 0.956 227 S HN 0.025 nan 8.310 nan 0.000 0.535 228 V N 2.585 122.531 119.914 0.055 0.000 2.843 228 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 228 V C -0.574 175.525 176.094 0.008 0.000 1.065 228 V CA 0.133 62.471 62.300 0.063 0.000 1.116 228 V CB 0.927 32.829 31.823 0.131 0.000 0.968 228 V HN 0.464 nan 8.190 nan 0.000 0.487 229 K N 6.262 126.651 120.400 -0.017 0.000 2.259 229 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 229 K C -1.249 175.254 176.600 -0.162 0.000 0.936 229 K CA -0.493 55.746 56.287 -0.080 0.000 0.810 229 K CB 2.214 34.679 32.500 -0.058 0.000 1.143 229 K HN 0.557 nan 8.250 nan 0.000 0.427 230 I N 1.956 122.381 120.570 -0.243 0.000 2.545 230 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 230 I C -0.798 175.134 176.117 -0.307 0.000 1.040 230 I CA -0.692 60.366 61.300 -0.403 0.000 1.068 230 I CB 2.230 39.905 38.000 -0.542 0.000 1.251 230 I HN 0.523 nan 8.210 nan 0.000 0.424 231 E N 5.353 125.382 120.200 -0.286 0.000 2.246 231 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 231 E C -1.408 175.046 176.600 -0.242 0.000 0.880 231 E CA -0.766 55.519 56.400 -0.192 0.000 0.762 231 E CB 3.233 32.891 29.700 -0.069 0.000 1.180 231 E HN 0.183 nan 8.360 nan 0.000 0.416 232 V N 3.119 122.869 119.914 -0.274 0.000 2.370 232 V HA 0.243 4.363 4.120 -0.000 0.000 0.283 232 V C -0.907 174.927 176.094 -0.433 0.000 1.023 232 V CA -0.710 61.423 62.300 -0.278 0.000 0.857 232 V CB 0.825 32.542 31.823 -0.176 0.000 0.985 232 V HN 0.653 nan 8.190 nan 0.000 0.443 233 H N 5.153 123.888 119.070 -0.559 0.000 2.638 233 H HA 0.631 5.187 4.556 -0.000 0.000 0.317 233 H C -0.710 174.377 175.328 -0.401 0.000 1.006 233 H CA -0.563 55.158 56.048 -0.546 0.000 1.222 233 H CB 1.025 30.198 29.762 -0.982 0.000 1.419 233 H HN 0.314 nan 8.280 nan 0.000 0.489 234 L N 2.376 123.504 121.223 -0.157 0.000 2.319 234 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 234 L C 0.591 177.497 176.870 0.061 0.000 1.011 234 L CA -0.740 54.025 54.840 -0.125 0.000 0.818 234 L CB 1.651 43.427 42.059 -0.472 0.000 1.316 234 L HN 0.734 nan 8.230 nan 0.000 0.432 235 T N -3.576 111.074 114.554 0.159 0.000 2.909 235 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 235 T C 0.378 175.210 174.700 0.220 0.000 1.073 235 T CA 0.058 62.263 62.100 0.174 0.000 0.999 235 T CB 1.944 70.883 68.868 0.119 0.000 1.098 235 T HN 0.701 nan 8.240 nan 0.000 0.477 236 T N -1.468 113.171 114.554 0.142 0.000 2.985 236 T HA 0.209 4.559 4.350 -0.000 0.000 0.254 236 T C 1.461 176.189 174.700 0.047 0.000 1.021 236 T CA 0.083 62.220 62.100 0.061 0.000 0.957 236 T CB -0.428 68.430 68.868 -0.016 0.000 1.047 236 T HN 0.892 nan 8.240 nan 0.000 0.511 237 K N 1.644 122.081 120.400 0.061 0.000 3.631 237 K HA -0.429 3.891 4.320 -0.000 0.000 0.258 237 K C 1.713 178.332 176.600 0.032 0.000 0.760 237 K CA 2.292 58.608 56.287 0.048 0.000 1.075 237 K CB -1.540 30.992 32.500 0.054 0.000 1.354 237 K HN 0.373 nan 8.250 nan 0.000 0.651 238 N N 1.549 120.267 118.700 0.030 0.000 2.124 238 N HA -0.014 4.726 4.740 -0.000 0.000 0.189 238 N C 0.856 176.372 175.510 0.010 0.000 1.050 238 N CA 1.795 54.858 53.050 0.022 0.000 0.848 238 N CB 0.366 38.869 38.487 0.027 0.000 1.027 238 N HN 0.442 nan 8.380 nan 0.000 0.435 239 G N 0.000 108.802 108.800 0.003 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925