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 1id5_1_I DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSPVSTR MAcPDGKKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.000 176.000 0.000 0.000 1.003 5 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 5 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 6 P HA 0.002 nan 4.420 nan 0.000 0.265 6 P C 0.684 177.986 177.300 0.003 0.000 1.193 6 P CA -0.360 62.738 63.100 -0.004 0.000 0.765 6 P CB 1.206 32.906 31.700 -0.000 0.000 0.823 7 L N 3.021 124.237 121.223 -0.012 0.000 2.129 7 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 7 L C 1.966 178.876 176.870 0.066 0.000 1.087 7 L CA 1.957 56.799 54.840 0.004 0.000 0.757 7 L CB -0.812 41.207 42.059 -0.066 0.000 0.896 7 L HN 0.353 nan 8.230 nan 0.000 0.434 8 E N -0.601 119.621 120.200 0.036 0.000 2.265 8 E HA -0.174 4.175 4.350 -0.000 0.000 0.196 8 E C 1.986 178.592 176.600 0.010 0.000 0.996 8 E CA 0.636 57.046 56.400 0.017 0.000 0.832 8 E CB -0.180 29.523 29.700 0.005 0.000 0.756 8 E HN 0.308 nan 8.360 nan 0.000 0.491 9 K N -0.116 120.302 120.400 0.030 0.000 2.283 9 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 9 K C 1.886 178.523 176.600 0.061 0.000 1.048 9 K CA 0.703 57.014 56.287 0.041 0.000 0.948 9 K CB 0.045 32.571 32.500 0.042 0.000 0.742 9 K HN 0.283 nan 8.250 nan 0.000 0.458 10 I N -0.184 120.431 120.570 0.075 0.000 2.628 10 I HA -0.032 4.138 4.170 -0.000 0.000 0.255 10 I C 0.710 176.808 176.117 -0.031 0.000 1.119 10 I CA 0.140 61.516 61.300 0.127 0.000 1.448 10 I CB 0.297 38.429 38.000 0.221 0.000 1.133 10 I HN -0.074 nan 8.210 nan 0.000 0.438 11 A N -0.196 122.486 122.820 -0.231 0.000 2.597 11 A HA 0.490 4.809 4.320 -0.000 0.000 0.292 11 A C -2.542 174.633 177.584 -0.682 0.000 1.057 11 A CA -0.689 50.766 52.037 -0.970 0.000 0.674 11 A CB 0.210 18.288 19.000 -1.536 0.000 1.278 11 A HN -0.160 nan 8.150 nan 0.000 0.416 12 P HA 0.175 nan 4.420 nan 0.000 0.261 12 P C -0.798 176.302 177.300 -0.334 0.000 1.650 12 P CA 0.251 63.107 63.100 -0.407 0.000 0.846 12 P CB -1.021 30.498 31.700 -0.303 0.000 1.758 13 Y N 0.692 120.842 120.300 -0.251 0.000 2.810 13 Y HA -0.016 4.534 4.550 -0.000 0.000 0.332 13 Y C -1.023 174.803 175.900 -0.123 0.000 1.243 13 Y CA -1.596 56.394 58.100 -0.184 0.000 1.537 13 Y CB -1.036 37.351 38.460 -0.122 0.000 1.265 13 Y HN 0.226 nan 8.280 nan 0.000 0.572 14 P HA -0.059 nan 4.420 nan 0.000 0.272 14 P C -0.744 176.620 177.300 0.107 0.000 1.243 14 P CA -0.068 63.015 63.100 -0.029 0.000 0.803 14 P CB 0.524 32.111 31.700 -0.187 0.000 0.974 15 Q N -0.191 119.652 119.800 0.071 0.000 2.245 15 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 15 Q C -0.262 175.830 176.000 0.152 0.000 0.942 15 Q CA -0.702 55.167 55.803 0.109 0.000 0.896 15 Q CB 1.628 30.395 28.738 0.049 0.000 1.272 15 Q HN 0.514 nan 8.270 nan 0.000 0.442 16 A N 3.079 126.020 122.820 0.203 0.000 2.561 16 A HA 0.027 4.347 4.320 -0.000 0.000 0.234 16 A C 0.584 178.231 177.584 0.106 0.000 1.055 16 A CA 0.010 52.176 52.037 0.215 0.000 0.756 16 A CB 0.197 19.289 19.000 0.154 0.000 0.986 16 A HN 0.591 nan 8.150 nan 0.000 0.505 17 E N 1.104 121.357 120.200 0.087 0.000 3.136 17 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 17 E C 0.795 177.422 176.600 0.046 0.000 1.454 17 E CA 0.202 56.629 56.400 0.045 0.000 1.194 17 E CB -0.027 29.691 29.700 0.030 0.000 1.175 17 E HN 0.709 nan 8.360 nan 0.000 0.726 18 K N -0.008 120.411 120.400 0.031 0.000 2.339 18 K HA 0.388 4.708 4.320 -0.000 0.000 0.286 18 K C 0.904 177.523 176.600 0.033 0.000 1.050 18 K CA 0.172 56.476 56.287 0.028 0.000 0.956 18 K CB -0.352 32.159 32.500 0.019 0.000 0.990 18 K HN 0.753 nan 8.250 nan 0.000 0.475 19 G N 1.127 109.948 108.800 0.035 0.000 2.176 19 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.252 19 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.252 19 G C 0.121 175.053 174.900 0.053 0.000 1.024 19 G CA 0.564 45.687 45.100 0.037 0.000 0.755 19 G HN 0.659 nan 8.290 nan 0.000 0.507 20 M N -0.848 118.791 119.600 0.064 0.000 2.550 20 M HA 0.540 5.020 4.480 -0.000 0.000 0.292 20 M C -0.124 176.231 176.300 0.092 0.000 1.221 20 M CA -0.737 54.620 55.300 0.094 0.000 0.873 20 M CB 2.546 35.218 32.600 0.119 0.000 1.727 20 M HN 0.403 nan 8.290 nan 0.000 0.459 21 K N 0.606 121.063 120.400 0.095 0.000 2.477 21 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 21 K C -1.207 175.386 176.600 -0.011 0.000 0.952 21 K CA -1.017 55.297 56.287 0.045 0.000 0.826 21 K CB 2.984 35.498 32.500 0.023 0.000 1.331 21 K HN 0.675 nan 8.250 nan 0.000 0.437 22 R N 2.416 122.844 120.500 -0.120 0.000 2.255 22 R HA 0.143 4.483 4.340 -0.000 0.000 0.326 22 R C -0.787 175.350 176.300 -0.272 0.000 0.986 22 R CA -0.398 55.476 56.100 -0.376 0.000 0.847 22 R CB 0.978 30.986 30.300 -0.487 0.000 1.111 22 R HN 0.796 nan 8.270 nan 0.000 0.452 23 Q N 2.597 122.237 119.800 -0.266 0.000 2.351 23 Q HA 0.535 4.874 4.340 -0.000 0.000 0.273 23 Q C -0.882 174.989 176.000 -0.215 0.000 1.077 23 Q CA -1.037 54.661 55.803 -0.175 0.000 0.843 23 Q CB 2.436 31.118 28.738 -0.094 0.000 1.367 23 Q HN 0.258 nan 8.270 nan 0.000 0.449 24 V N 1.102 120.911 119.914 -0.175 0.000 3.040 24 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 24 V C -0.550 175.435 176.094 -0.181 0.000 1.115 24 V CA -0.866 61.314 62.300 -0.201 0.000 0.998 24 V CB 2.277 33.977 31.823 -0.205 0.000 1.042 24 V HN 0.715 nan 8.190 nan 0.000 0.433 25 I N 2.360 122.785 120.570 -0.242 0.000 2.500 25 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 25 I C -1.089 174.847 176.117 -0.302 0.000 1.063 25 I CA -0.482 60.605 61.300 -0.355 0.000 1.062 25 I CB 2.001 39.627 38.000 -0.622 0.000 1.223 25 I HN 0.564 nan 8.210 nan 0.000 0.435 26 Q N 7.338 127.010 119.800 -0.213 0.000 2.462 26 Q HA 0.499 4.839 4.340 -0.000 0.000 0.247 26 Q C -1.210 174.715 176.000 -0.125 0.000 1.044 26 Q CA -0.309 55.405 55.803 -0.149 0.000 0.803 26 Q CB 0.885 29.574 28.738 -0.082 0.000 1.190 26 Q HN 0.570 nan 8.270 nan 0.000 0.507 27 L N 1.717 122.827 121.223 -0.189 0.000 2.473 27 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 27 L C 0.829 177.707 176.870 0.013 0.000 1.215 27 L CA -0.441 54.312 54.840 -0.144 0.000 0.823 27 L CB 0.375 42.154 42.059 -0.467 0.000 1.099 27 L HN 0.621 nan 8.230 nan 0.000 0.483 28 T N -1.038 113.600 114.554 0.139 0.000 2.907 28 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 28 T C -2.485 172.344 174.700 0.214 0.000 1.004 28 T CA -2.052 60.135 62.100 0.144 0.000 1.063 28 T CB 1.461 70.403 68.868 0.123 0.000 0.992 28 T HN 0.258 nan 8.240 nan 0.000 0.483 29 P HA 0.234 nan 4.420 nan 0.000 0.269 29 P C -0.640 176.705 177.300 0.076 0.000 1.209 29 P CA -0.203 62.971 63.100 0.123 0.000 0.776 29 P CB 0.371 32.116 31.700 0.074 0.000 0.876 30 Q N 0.699 120.515 119.800 0.028 0.000 2.315 30 Q HA 0.238 4.578 4.340 -0.000 0.000 0.273 30 Q C 1.153 177.128 176.000 -0.043 0.000 1.053 30 Q CA -0.502 55.269 55.803 -0.054 0.000 0.817 30 Q CB 1.447 30.060 28.738 -0.208 0.000 1.326 30 Q HN 0.465 nan 8.270 nan 0.000 0.423 31 E N 1.437 121.616 120.200 -0.036 0.000 2.233 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 31 E C 0.016 176.599 176.600 -0.028 0.000 1.004 31 E CA 2.196 58.582 56.400 -0.023 0.000 0.819 31 E CB -0.036 29.651 29.700 -0.021 0.000 0.738 31 E HN 0.518 nan 8.360 nan 0.000 0.478 32 D N -1.940 118.428 120.400 -0.054 0.000 2.354 32 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 32 D C -0.150 176.093 176.300 -0.095 0.000 1.361 32 D CA -0.329 53.641 54.000 -0.050 0.000 0.992 32 D CB 0.689 41.468 40.800 -0.036 0.000 1.409 32 D HN 0.228 nan 8.370 nan 0.000 0.573 33 E N 0.954 121.109 120.200 -0.075 0.000 2.489 33 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 33 E C 1.474 178.072 176.600 -0.003 0.000 1.057 33 E CA 0.280 56.614 56.400 -0.109 0.000 0.866 33 E CB 0.319 30.052 29.700 0.055 0.000 0.916 33 E HN 0.456 nan 8.360 nan 0.000 0.500 34 S N 0.764 116.468 115.700 0.006 0.000 2.481 34 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 34 S C 1.926 176.542 174.600 0.025 0.000 0.996 34 S CA 1.181 59.397 58.200 0.028 0.000 0.942 34 S CB -0.455 62.757 63.200 0.021 0.000 0.768 34 S HN 0.253 nan 8.310 nan 0.000 0.520 35 T N -0.885 113.671 114.554 0.002 0.000 3.214 35 T HA 0.568 4.918 4.350 -0.000 0.000 0.264 35 T C -0.191 174.521 174.700 0.020 0.000 1.012 35 T CA -0.608 61.500 62.100 0.013 0.000 0.901 35 T CB -0.144 68.724 68.868 -0.000 0.000 1.070 35 T HN 0.138 nan 8.240 nan 0.000 0.561 36 L N 0.980 122.217 121.223 0.023 0.000 2.354 36 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 36 L C -0.319 176.685 176.870 0.224 0.000 1.005 36 L CA -0.758 54.122 54.840 0.066 0.000 0.819 36 L CB 2.239 44.158 42.059 -0.232 0.000 1.311 36 L HN 0.115 nan 8.230 nan 0.000 0.423 37 K N 1.028 121.611 120.400 0.305 0.000 2.512 37 K HA 0.774 5.094 4.320 -0.000 0.000 0.263 37 K C -1.749 175.046 176.600 0.324 0.000 0.966 37 K CA -0.835 55.608 56.287 0.261 0.000 0.851 37 K CB 2.924 35.510 32.500 0.143 0.000 1.395 37 K HN 0.195 nan 8.250 nan 0.000 0.440 38 V N 1.403 121.433 119.914 0.192 0.000 2.487 38 V HA 0.252 4.371 4.120 -0.000 0.000 0.298 38 V C -0.583 175.585 176.094 0.122 0.000 1.028 38 V CA -0.701 61.708 62.300 0.182 0.000 0.860 38 V CB 1.556 33.385 31.823 0.010 0.000 0.991 38 V HN 0.748 nan 8.190 nan 0.000 0.427 39 E N 5.098 125.435 120.200 0.228 0.000 2.133 39 E HA 0.504 4.854 4.350 -0.000 0.000 0.274 39 E C -1.081 175.598 176.600 0.130 0.000 0.930 39 E CA -0.607 55.874 56.400 0.135 0.000 0.770 39 E CB 1.186 31.034 29.700 0.247 0.000 1.104 39 E HN 0.617 nan 8.360 nan 0.000 0.403 40 L N 4.896 126.129 121.223 0.017 0.000 2.417 40 L HA 0.274 4.614 4.340 -0.000 0.000 0.268 40 L C -0.116 176.769 176.870 0.025 0.000 1.158 40 L CA -0.388 54.449 54.840 -0.004 0.000 0.819 40 L CB 0.578 42.554 42.059 -0.138 0.000 1.112 40 L HN 0.560 nan 8.230 nan 0.000 0.458 41 L N 5.209 126.468 121.223 0.061 0.000 2.454 41 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 41 L C -0.548 176.373 176.870 0.086 0.000 1.025 41 L CA -0.127 54.772 54.840 0.098 0.000 0.901 41 L CB 1.230 43.421 42.059 0.220 0.000 1.210 41 L HN 0.494 nan 8.230 nan 0.000 0.457 42 I N 1.990 122.470 120.570 -0.149 0.000 2.353 42 I HA 0.786 4.956 4.170 -0.000 0.000 0.293 42 I C 0.738 176.578 176.117 -0.461 0.000 0.992 42 I CA -0.203 60.910 61.300 -0.313 0.000 1.268 42 I CB 1.720 39.285 38.000 -0.726 0.000 1.387 42 I HN 0.641 nan 8.210 nan 0.000 0.478 43 G N 4.935 113.459 108.800 -0.460 0.000 2.341 43 G HA2 0.391 4.351 3.960 -0.000 0.000 0.299 43 G HA3 0.391 4.351 3.960 -0.000 0.000 0.299 43 G C -1.992 172.635 174.900 -0.454 0.000 1.274 43 G CA -0.630 44.055 45.100 -0.691 0.000 0.853 43 G HN 0.481 nan 8.290 nan 0.000 0.493 44 Q N -0.928 118.617 119.800 -0.424 0.000 2.451 44 Q HA 0.625 4.965 4.340 -0.000 0.000 0.281 44 Q C -1.235 174.797 176.000 0.053 0.000 1.099 44 Q CA -0.864 54.908 55.803 -0.052 0.000 0.806 44 Q CB 2.495 31.216 28.738 -0.028 0.000 1.419 44 Q HN 0.363 nan 8.270 nan 0.000 0.427 45 T N 2.323 116.994 114.554 0.196 0.000 3.145 45 T HA 0.408 4.758 4.350 -0.000 0.000 0.348 45 T C -0.216 174.518 174.700 0.056 0.000 1.299 45 T CA -0.199 62.009 62.100 0.180 0.000 1.037 45 T CB -0.396 68.573 68.868 0.169 0.000 1.122 45 T HN 0.225 nan 8.240 nan 0.000 0.600 46 L N 1.067 122.290 121.223 0.001 0.000 2.335 46 L HA 0.757 5.097 4.340 -0.000 0.000 0.268 46 L C 0.863 177.694 176.870 -0.064 0.000 1.016 46 L CA -1.401 53.414 54.840 -0.042 0.000 0.805 46 L CB 0.593 42.603 42.059 -0.081 0.000 1.311 46 L HN 0.412 nan 8.230 nan 0.000 0.456 47 E N 1.181 121.339 120.200 -0.070 0.000 2.052 47 E HA 0.506 4.856 4.350 -0.000 0.000 0.283 47 E C -0.551 175.972 176.600 -0.127 0.000 1.071 47 E CA -0.495 55.863 56.400 -0.070 0.000 0.851 47 E CB 0.746 30.422 29.700 -0.041 0.000 1.066 47 E HN 0.433 nan 8.360 nan 0.000 0.396 48 V N -0.119 119.699 119.914 -0.160 0.000 2.960 48 V HA 0.773 4.893 4.120 -0.000 0.000 0.315 48 V C 0.103 176.166 176.094 -0.051 0.000 1.087 48 V CA -0.756 61.387 62.300 -0.261 0.000 0.982 48 V CB 1.893 33.352 31.823 -0.606 0.000 1.039 48 V HN 0.741 nan 8.190 nan 0.000 0.437 49 D N 1.821 122.264 120.400 0.072 0.000 2.277 49 D HA 0.005 4.645 4.640 -0.000 0.000 0.279 49 D C 1.363 177.737 176.300 0.124 0.000 1.197 49 D CA 0.510 54.571 54.000 0.101 0.000 1.037 49 D CB -0.310 40.557 40.800 0.113 0.000 1.128 49 D HN 0.982 nan 8.370 nan 0.000 0.531 50 c N -1.912 116.745 118.600 0.095 0.000 2.626 50 c HA 0.283 4.853 4.570 -0.000 0.000 0.266 50 c C 0.434 174.566 174.090 0.069 0.000 1.317 50 c CA -0.844 55.528 56.329 0.072 0.000 1.716 50 c CB -1.625 40.910 42.510 0.042 0.000 1.819 50 c HN 0.234 nan 8.230 nan 0.000 0.578 51 N N 1.383 120.128 118.700 0.075 0.000 2.493 51 N HA 0.358 5.098 4.740 -0.000 0.000 0.275 51 N C -0.589 174.863 175.510 -0.097 0.000 1.186 51 N CA -0.257 52.764 53.050 -0.048 0.000 0.978 51 N CB 1.100 39.492 38.487 -0.158 0.000 1.184 51 N HN 0.405 nan 8.380 nan 0.000 0.487 52 L N 2.549 123.696 121.223 -0.127 0.000 2.453 52 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 52 L C -0.293 176.413 176.870 -0.273 0.000 1.182 52 L CA 0.442 55.231 54.840 -0.085 0.000 0.858 52 L CB -0.005 42.034 42.059 -0.035 0.000 1.120 52 L HN 0.439 nan 8.230 nan 0.000 0.474 53 H N 5.613 124.664 119.070 -0.031 0.000 2.572 53 H HA 0.646 5.202 4.556 0.000 0.000 0.359 53 H C -0.697 174.565 175.328 -0.111 0.000 1.134 53 H CA -0.996 55.020 56.048 -0.052 0.000 1.187 53 H CB 1.860 31.592 29.762 -0.050 0.000 1.597 53 H HN 0.489 nan 8.280 nan 0.000 0.524 54 R N 1.987 122.473 120.500 -0.024 0.000 2.626 54 R HA 0.368 4.708 4.340 -0.000 0.000 0.274 54 R C -0.870 175.371 176.300 -0.098 0.000 1.031 54 R CA -0.778 55.215 56.100 -0.177 0.000 0.898 54 R CB 2.476 32.573 30.300 -0.339 0.000 1.222 54 R HN 0.504 nan 8.270 nan 0.000 0.455 55 L N 1.010 122.158 121.223 -0.125 0.000 2.357 55 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 55 L C 1.098 177.994 176.870 0.042 0.000 1.080 55 L CA -0.744 54.084 54.840 -0.020 0.000 0.803 55 L CB 1.603 43.662 42.059 0.000 0.000 1.174 55 L HN 0.659 nan 8.230 nan 0.000 0.443 56 G N 0.441 109.288 108.800 0.078 0.000 2.410 56 G HA2 0.708 4.668 3.960 -0.000 0.000 0.330 56 G HA3 0.708 4.668 3.960 -0.000 0.000 0.330 56 G C -0.467 174.490 174.900 0.096 0.000 1.142 56 G CA -0.196 44.962 45.100 0.097 0.000 0.902 56 G HN 0.857 nan 8.290 nan 0.000 0.491 57 G N -0.351 108.494 108.800 0.075 0.000 2.441 57 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 57 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 57 G C -1.676 173.138 174.900 -0.144 0.000 1.393 57 G CA -0.814 44.180 45.100 -0.176 0.000 0.796 57 G HN 0.654 nan 8.290 nan 0.000 0.494 58 K N 0.348 120.515 120.400 -0.389 0.000 2.323 58 K HA 0.619 4.939 4.320 -0.000 0.000 0.259 58 K C -1.229 175.352 176.600 -0.032 0.000 0.947 58 K CA -0.814 55.391 56.287 -0.136 0.000 0.819 58 K CB 1.510 33.935 32.500 -0.126 0.000 1.109 58 K HN 0.395 nan 8.250 nan 0.000 0.429 59 L N 4.816 126.158 121.223 0.197 0.000 2.316 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 59 L C -1.280 175.721 176.870 0.218 0.000 1.006 59 L CA -0.194 54.846 54.840 0.334 0.000 0.836 59 L CB 1.326 43.616 42.059 0.385 0.000 1.221 59 L HN 0.917 nan 8.230 nan 0.000 0.418 60 E N 4.000 124.315 120.200 0.191 0.000 2.222 60 E HA 0.276 4.626 4.350 -0.000 0.000 0.267 60 E C -1.200 175.416 176.600 0.028 0.000 0.884 60 E CA -0.698 55.758 56.400 0.093 0.000 0.764 60 E CB 1.938 31.655 29.700 0.030 0.000 1.169 60 E HN 0.682 nan 8.360 nan 0.000 0.413 61 N N 3.232 121.875 118.700 -0.095 0.000 2.434 61 N HA 0.179 4.919 4.740 -0.000 0.000 0.272 61 N C -1.302 173.991 175.510 -0.361 0.000 1.040 61 N CA -0.236 52.584 53.050 -0.383 0.000 0.956 61 N CB 0.638 38.882 38.487 -0.405 0.000 1.108 61 N HN 0.288 nan 8.380 nan 0.000 0.481 62 K N 1.766 121.823 120.400 -0.572 0.000 2.328 62 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 62 K C -0.810 175.425 176.600 -0.608 0.000 0.955 62 K CA -0.750 55.186 56.287 -0.585 0.000 0.817 62 K CB 1.835 33.892 32.500 -0.738 0.000 1.208 62 K HN 0.448 nan 8.250 nan 0.000 0.432 63 T N 1.495 115.861 114.554 -0.313 0.000 2.859 63 T HA 0.325 4.675 4.350 -0.000 0.000 0.281 63 T C -0.008 174.698 174.700 0.009 0.000 1.005 63 T CA -0.670 61.356 62.100 -0.124 0.000 1.025 63 T CB 0.893 69.739 68.868 -0.038 0.000 0.977 63 T HN 0.282 nan 8.240 nan 0.000 0.458 64 L N 3.434 124.740 121.223 0.138 0.000 2.342 64 L HA 0.219 4.559 4.340 -0.000 0.000 0.285 64 L C 0.684 177.657 176.870 0.172 0.000 1.095 64 L CA -0.389 54.548 54.840 0.162 0.000 0.843 64 L CB 0.249 42.316 42.059 0.013 0.000 1.201 64 L HN 0.697 nan 8.230 nan 0.000 0.445 65 E N 3.526 123.807 120.200 0.135 0.000 2.765 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.256 65 E C 1.119 177.819 176.600 0.167 0.000 0.935 65 E CA 0.937 57.408 56.400 0.119 0.000 0.954 65 E CB 0.309 30.056 29.700 0.078 0.000 0.908 65 E HN 0.929 nan 8.360 nan 0.000 0.500 66 G N 2.823 111.668 108.800 0.074 0.000 2.245 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 66 G C 0.454 175.254 174.900 -0.166 0.000 0.985 66 G CA 0.489 45.563 45.100 -0.044 0.000 0.625 66 G HN 0.698 nan 8.290 nan 0.000 0.536 67 W N -0.496 120.744 121.300 -0.101 0.000 2.735 67 W HA 0.437 5.097 4.660 -0.000 0.000 0.264 67 W C 2.077 178.630 176.519 0.055 0.000 1.233 67 W CA 1.284 58.526 57.345 -0.172 0.000 1.408 67 W CB 0.092 29.287 29.460 -0.441 0.000 1.038 67 W HN 1.154 nan 8.180 nan 0.000 0.603 68 G N -0.943 108.046 108.800 0.315 0.000 2.159 68 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 68 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 68 G C -0.368 174.787 174.900 0.426 0.000 0.977 68 G CA 0.002 45.277 45.100 0.291 0.000 0.652 68 G HN 0.116 nan 8.290 nan 0.000 0.531 69 Y N 1.958 122.361 120.300 0.173 0.000 2.334 69 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 69 Y C 0.554 176.527 175.900 0.121 0.000 1.130 69 Y CA -1.622 56.564 58.100 0.145 0.000 1.163 69 Y CB 1.280 39.780 38.460 0.066 0.000 1.207 69 Y HN 0.362 nan 8.280 nan 0.000 0.471 70 D N 1.361 121.910 120.400 0.249 0.000 2.493 70 D HA 0.504 5.144 4.640 -0.000 0.000 0.239 70 D C -1.354 175.080 176.300 0.223 0.000 1.049 70 D CA -0.534 53.520 54.000 0.090 0.000 1.008 70 D CB 2.455 43.193 40.800 -0.103 0.000 1.398 70 D HN 0.476 nan 8.370 nan 0.000 0.513 71 Y N -2.922 117.385 120.300 0.012 0.000 2.689 71 Y HA 0.630 5.180 4.550 0.000 0.000 0.333 71 Y C -1.981 173.861 175.900 -0.098 0.000 1.208 71 Y CA -1.429 56.725 58.100 0.091 0.000 1.055 71 Y CB 0.833 39.503 38.460 0.350 0.000 1.304 71 Y HN 0.266 nan 8.280 nan 0.000 0.455 72 Y N 0.461 120.995 120.300 0.390 0.000 2.409 72 Y HA 0.716 5.266 4.550 -0.000 0.000 0.339 72 Y C -0.685 175.466 175.900 0.419 0.000 1.033 72 Y CA -1.393 56.871 58.100 0.272 0.000 1.094 72 Y CB 2.240 40.809 38.460 0.180 0.000 1.210 72 Y HN 0.541 nan 8.280 nan 0.000 0.456 73 V N 4.004 124.181 119.914 0.438 0.000 2.531 73 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 73 V C -1.365 174.935 176.094 0.344 0.000 1.034 73 V CA -0.959 61.569 62.300 0.380 0.000 0.865 73 V CB 1.664 33.624 31.823 0.228 0.000 0.995 73 V HN 0.587 nan 8.190 nan 0.000 0.424 74 F N 6.535 126.597 119.950 0.185 0.000 2.460 74 F HA 0.742 5.269 4.527 -0.000 0.000 0.341 74 F C -0.272 175.587 175.800 0.099 0.000 1.130 74 F CA -0.475 57.600 58.000 0.125 0.000 0.962 74 F CB 1.043 40.108 39.000 0.108 0.000 1.171 74 F HN 0.712 nan 8.300 nan 0.000 0.436 75 D N 3.249 123.374 120.400 -0.460 0.000 2.867 75 D HA 0.265 4.905 4.640 -0.000 0.000 0.308 75 D C -0.834 175.211 176.300 -0.424 0.000 1.202 75 D CA -0.749 53.056 54.000 -0.324 0.000 1.035 75 D CB 0.861 41.594 40.800 -0.112 0.000 1.427 75 D HN 0.463 nan 8.370 nan 0.000 0.570 76 K N -0.698 119.571 120.400 -0.218 0.000 3.012 76 K HA -0.143 4.177 4.320 -0.000 0.000 0.259 76 K C 0.084 176.564 176.600 -0.199 0.000 0.989 76 K CA 0.493 56.680 56.287 -0.167 0.000 0.728 76 K CB -1.707 30.712 32.500 -0.136 0.000 1.260 76 K HN 0.366 nan 8.250 nan 0.000 0.480 77 V N 1.483 121.270 119.914 -0.212 0.000 2.585 77 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 77 V C 0.559 176.634 176.094 -0.032 0.000 1.035 77 V CA 0.610 62.838 62.300 -0.119 0.000 1.084 77 V CB 1.349 33.186 31.823 0.023 0.000 0.953 77 V HN 0.425 nan 8.190 nan 0.000 0.483 78 S N 4.643 120.341 115.700 -0.003 0.000 2.718 78 S HA 0.545 5.015 4.470 -0.000 0.000 0.300 78 S C 0.155 174.768 174.600 0.022 0.000 1.117 78 S CA -0.351 57.853 58.200 0.007 0.000 1.002 78 S CB 1.482 64.686 63.200 0.007 0.000 1.092 78 S HN 1.083 nan 8.310 nan 0.000 0.542 79 S N 2.072 117.784 115.700 0.020 0.000 2.558 79 S HA 0.229 4.699 4.470 -0.000 0.000 0.291 79 S C -2.409 172.212 174.600 0.035 0.000 1.306 79 S CA -0.697 57.518 58.200 0.025 0.000 1.056 79 S CB -0.460 62.755 63.200 0.024 0.000 0.836 79 S HN 0.588 nan 8.310 nan 0.000 0.504 80 P HA 0.085 nan 4.420 nan 0.000 0.266 80 P C -0.440 176.913 177.300 0.090 0.000 1.215 80 P CA -0.284 62.855 63.100 0.065 0.000 0.763 80 P CB 0.093 31.843 31.700 0.083 0.000 0.806 81 V N 1.528 121.475 119.914 0.055 0.000 2.904 81 V HA 0.824 4.944 4.120 -0.000 0.000 0.305 81 V C 0.078 176.160 176.094 -0.020 0.000 1.067 81 V CA -0.406 61.913 62.300 0.031 0.000 1.044 81 V CB 1.243 33.088 31.823 0.036 0.000 1.050 81 V HN 0.702 nan 8.190 nan 0.000 0.475 82 S N 0.844 116.496 115.700 -0.079 0.000 2.587 82 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 82 S C -0.291 174.219 174.600 -0.150 0.000 1.154 82 S CA -0.247 57.815 58.200 -0.230 0.000 0.824 82 S CB 1.065 63.953 63.200 -0.521 0.000 1.118 82 S HN 1.683 nan 8.310 nan 0.000 0.462 83 T N -0.685 113.770 114.554 -0.166 0.000 2.754 83 T HA 0.517 4.867 4.350 -0.000 0.000 0.286 83 T C 0.179 174.830 174.700 -0.080 0.000 0.997 83 T CA -0.701 61.345 62.100 -0.089 0.000 0.982 83 T CB 0.208 69.036 68.868 -0.067 0.000 1.027 83 T HN 0.734 nan 8.240 nan 0.000 0.529 84 R N 0.342 120.816 120.500 -0.043 0.000 2.903 84 R HA 0.323 4.663 4.340 -0.000 0.000 0.363 84 R C -0.113 176.177 176.300 -0.017 0.000 1.161 84 R CA -0.251 55.832 56.100 -0.029 0.000 1.109 84 R CB 0.121 30.410 30.300 -0.018 0.000 1.399 84 R HN 0.581 nan 8.270 nan 0.000 0.587 85 M N 0.577 120.166 119.600 -0.018 0.000 2.227 85 M HA 0.362 4.842 4.480 -0.000 0.000 0.316 85 M C 0.598 176.897 176.300 -0.001 0.000 1.144 85 M CA -0.364 54.931 55.300 -0.008 0.000 1.121 85 M CB 0.889 33.485 32.600 -0.006 0.000 1.440 85 M HN 0.168 nan 8.290 nan 0.000 0.473 86 A N 0.773 123.595 122.820 0.003 0.000 2.340 86 A HA 0.479 4.799 4.320 -0.000 0.000 0.268 86 A C -0.854 176.736 177.584 0.010 0.000 1.100 86 A CA -0.519 51.522 52.037 0.007 0.000 0.803 86 A CB 0.263 19.267 19.000 0.006 0.000 1.043 86 A HN 0.911 nan 8.150 nan 0.000 0.488 87 c N 3.380 121.988 118.600 0.014 0.000 2.379 87 c HA 0.575 5.145 4.570 -0.000 0.000 0.323 87 c C -0.365 173.734 174.090 0.015 0.000 1.262 87 c CA -0.531 55.808 56.329 0.018 0.000 1.581 87 c CB 1.000 43.526 42.510 0.026 0.000 2.221 87 c HN 0.977 nan 8.230 nan 0.000 0.497 88 P HA 0.000 nan 4.420 nan 0.000 0.199 88 P C 0.535 177.842 177.300 0.012 0.000 1.118 88 P CA 1.773 64.880 63.100 0.011 0.000 0.913 88 P CB -0.342 31.364 31.700 0.011 0.000 0.738 89 D N -0.149 120.258 120.400 0.012 0.000 2.158 89 D HA 0.410 5.050 4.640 -0.000 0.000 0.275 89 D C 0.833 177.140 176.300 0.013 0.000 1.170 89 D CA 0.418 54.424 54.000 0.011 0.000 1.007 89 D CB -0.798 40.007 40.800 0.010 0.000 1.144 89 D HN 0.514 nan 8.370 nan 0.000 0.509 90 G N -2.666 106.141 108.800 0.012 0.000 2.533 90 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 90 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 90 G C 0.320 175.228 174.900 0.013 0.000 1.263 90 G CA 0.280 45.388 45.100 0.014 0.000 0.964 90 G HN 0.599 nan 8.290 nan 0.000 0.479 91 K N 0.247 120.656 120.400 0.015 0.000 2.566 91 K HA -0.115 4.205 4.320 -0.000 0.000 0.108 91 K C 2.098 178.701 176.600 0.006 0.000 0.698 91 K CA 4.015 60.307 56.287 0.010 0.000 0.830 91 K CB -1.157 31.343 32.500 0.001 0.000 0.288 91 K HN 1.916 nan 8.250 nan 0.000 1.057 92 K N -3.693 116.707 120.400 -0.001 0.000 4.789 92 K HA -0.106 4.214 4.320 -0.000 0.000 0.215 92 K C 0.635 177.232 176.600 -0.005 0.000 1.488 92 K CA 2.915 59.201 56.287 -0.001 0.000 0.622 92 K CB -2.668 29.834 32.500 0.003 0.000 0.708 92 K HN 1.641 nan 8.250 nan 0.000 0.620 93 E N 2.084 122.284 120.200 -0.000 0.000 3.483 93 E HA 0.163 4.513 4.350 -0.000 0.000 0.319 93 E C 0.230 176.826 176.600 -0.006 0.000 0.731 93 E CA 1.552 57.953 56.400 0.001 0.000 1.104 93 E CB -0.701 29.004 29.700 0.008 0.000 0.841 93 E HN 0.701 nan 8.360 nan 0.000 0.518 94 K N 2.668 123.066 120.400 -0.003 0.000 2.211 94 K HA 0.491 4.811 4.320 -0.000 0.000 0.275 94 K C -0.132 176.476 176.600 0.014 0.000 1.024 94 K CA -0.328 55.957 56.287 -0.003 0.000 0.887 94 K CB 1.402 33.903 32.500 0.001 0.000 1.084 94 K HN 0.598 nan 8.250 nan 0.000 0.463 95 K N 1.215 121.627 120.400 0.019 0.000 2.444 95 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 95 K C -0.960 175.712 176.600 0.121 0.000 0.993 95 K CA -0.913 55.409 56.287 0.058 0.000 0.847 95 K CB 1.411 33.933 32.500 0.038 0.000 1.340 95 K HN 0.239 nan 8.250 nan 0.000 0.446 96 F N 2.495 122.422 119.950 -0.038 0.000 2.368 96 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 96 F C -0.448 175.326 175.800 -0.043 0.000 1.137 96 F CA -0.848 57.127 58.000 -0.042 0.000 1.161 96 F CB 0.407 39.382 39.000 -0.042 0.000 1.265 96 F HN 0.048 nan 8.300 nan 0.000 0.530 97 V N 6.379 126.128 119.914 -0.276 0.000 2.381 97 V HA 0.116 4.236 4.120 -0.000 0.000 0.257 97 V C 0.648 176.443 176.094 -0.498 0.000 1.057 97 V CA -0.072 62.058 62.300 -0.284 0.000 1.013 97 V CB -0.167 31.553 31.823 -0.172 0.000 1.069 97 V HN 0.828 nan 8.190 nan 0.000 0.484 98 T N 2.930 117.199 114.554 -0.474 0.000 2.847 98 T HA 0.783 5.133 4.350 -0.000 0.000 0.279 98 T C 0.075 174.558 174.700 -0.362 0.000 0.984 98 T CA -0.305 61.502 62.100 -0.489 0.000 0.988 98 T CB 1.857 70.518 68.868 -0.345 0.000 1.040 98 T HN 0.771 nan 8.240 nan 0.000 0.528 99 A N 0.476 123.114 122.820 -0.304 0.000 2.320 99 A HA 0.633 4.953 4.320 -0.000 0.000 0.334 99 A C -1.064 176.426 177.584 -0.156 0.000 1.147 99 A CA -0.929 50.995 52.037 -0.188 0.000 0.820 99 A CB 0.297 19.303 19.000 0.009 0.000 1.218 99 A HN 0.793 nan 8.150 nan 0.000 0.482 100 Y N 1.442 121.759 120.300 0.027 0.000 2.480 100 Y HA 0.248 4.798 4.550 0.000 0.000 0.341 100 Y C 0.768 176.694 175.900 0.043 0.000 1.031 100 Y CA -0.119 57.994 58.100 0.022 0.000 1.295 100 Y CB 0.780 39.256 38.460 0.026 0.000 1.162 100 Y HN 0.447 nan 8.280 nan 0.000 0.523 101 L N 2.511 123.837 121.223 0.171 0.000 2.616 101 L HA 0.288 4.628 4.340 -0.000 0.000 0.229 101 L C 1.463 178.391 176.870 0.095 0.000 1.110 101 L CA 0.694 55.603 54.840 0.116 0.000 0.884 101 L CB -0.827 41.254 42.059 0.036 0.000 1.115 101 L HN 0.950 nan 8.230 nan 0.000 0.481 102 G N -0.013 108.843 108.800 0.093 0.000 2.569 102 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.259 102 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.259 102 G C 0.506 175.412 174.900 0.009 0.000 1.263 102 G CA 0.193 45.316 45.100 0.038 0.000 0.928 102 G HN 0.210 nan 8.290 nan 0.000 0.572 103 D N 0.679 121.076 120.400 -0.005 0.000 2.348 103 D HA 0.156 4.796 4.640 -0.000 0.000 0.216 103 D C 2.491 178.785 176.300 -0.010 0.000 0.970 103 D CA 1.336 55.322 54.000 -0.025 0.000 0.889 103 D CB -0.408 40.378 40.800 -0.024 0.000 0.912 103 D HN 0.811 nan 8.370 nan 0.000 0.524 104 A N 0.784 123.617 122.820 0.022 0.000 2.168 104 A HA 0.108 4.427 4.320 -0.000 0.000 0.215 104 A C 2.151 179.747 177.584 0.021 0.000 1.152 104 A CA 1.090 53.158 52.037 0.053 0.000 0.716 104 A CB -0.447 18.611 19.000 0.095 0.000 0.794 104 A HN 0.249 nan 8.150 nan 0.000 0.465 105 G N -1.692 107.096 108.800 -0.019 0.000 3.088 105 G HA2 0.317 4.277 3.960 -0.000 0.000 0.212 105 G HA3 0.317 4.277 3.960 -0.000 0.000 0.212 105 G C 0.355 175.200 174.900 -0.092 0.000 1.173 105 G CA -0.102 44.958 45.100 -0.067 0.000 0.779 105 G HN 0.311 nan 8.290 nan 0.000 0.540 106 M N 1.613 121.163 119.600 -0.082 0.000 2.046 106 M HA 0.436 4.916 4.480 -0.000 0.000 0.309 106 M C -0.812 175.463 176.300 -0.043 0.000 0.935 106 M CA -0.249 54.993 55.300 -0.097 0.000 0.915 106 M CB 1.600 34.101 32.600 -0.165 0.000 1.474 106 M HN -0.099 nan 8.290 nan 0.000 0.415 107 L N 2.348 123.553 121.223 -0.030 0.000 2.400 107 L HA 0.602 4.942 4.340 -0.000 0.000 0.264 107 L C 0.632 177.526 176.870 0.040 0.000 1.061 107 L CA -1.114 53.737 54.840 0.019 0.000 0.799 107 L CB 0.789 42.852 42.059 0.006 0.000 1.240 107 L HN 0.567 nan 8.230 nan 0.000 0.461 108 R N -0.388 120.148 120.500 0.060 0.000 2.531 108 R HA 0.219 4.559 4.340 -0.000 0.000 0.273 108 R C -1.040 175.326 176.300 0.110 0.000 1.070 108 R CA -0.634 55.520 56.100 0.091 0.000 1.112 108 R CB 0.752 31.099 30.300 0.079 0.000 1.049 108 R HN 0.371 nan 8.270 nan 0.000 0.508 109 Y N 2.192 122.514 120.300 0.036 0.000 2.436 109 Y HA 0.031 4.581 4.550 -0.000 0.000 0.336 109 Y C -0.363 175.549 175.900 0.021 0.000 1.049 109 Y CA 0.150 58.269 58.100 0.033 0.000 1.294 109 Y CB 0.283 38.771 38.460 0.047 0.000 1.179 109 Y HN 0.488 nan 8.280 nan 0.000 0.520 110 N N 2.703 121.404 118.700 0.001 0.000 2.621 110 N HA 0.087 4.827 4.740 -0.000 0.000 0.271 110 N C -0.192 175.295 175.510 -0.039 0.000 1.181 110 N CA 0.087 53.167 53.050 0.050 0.000 0.805 110 N CB 0.889 39.385 38.487 0.016 0.000 1.351 110 N HN 0.472 nan 8.380 nan 0.000 0.539 111 S N 2.407 118.143 115.700 0.060 0.000 2.515 111 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 111 S C 1.138 175.744 174.600 0.011 0.000 0.987 111 S CA 0.463 58.675 58.200 0.021 0.000 0.936 111 S CB -0.140 63.141 63.200 0.135 0.000 0.766 111 S HN 0.549 nan 8.310 nan 0.000 0.528 112 K N -0.055 120.356 120.400 0.017 0.000 2.442 112 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 112 K C -0.453 176.139 176.600 -0.012 0.000 1.042 112 K CA 0.348 56.642 56.287 0.012 0.000 0.958 112 K CB -0.150 32.358 32.500 0.014 0.000 0.766 112 K HN 0.284 nan 8.250 nan 0.000 0.474 113 L N 0.203 121.401 121.223 -0.041 0.000 2.465 113 L HA 0.359 4.699 4.340 -0.000 0.000 0.257 113 L C -2.640 174.192 176.870 -0.063 0.000 0.988 113 L CA -2.406 52.404 54.840 -0.051 0.000 0.827 113 L CB 2.317 44.301 42.059 -0.124 0.000 1.397 113 L HN -0.167 nan 8.230 nan 0.000 0.410 114 P HA 0.369 nan 4.420 nan 0.000 0.279 114 P C -0.834 176.385 177.300 -0.136 0.000 1.252 114 P CA -0.311 62.711 63.100 -0.131 0.000 0.811 114 P CB 1.162 32.761 31.700 -0.168 0.000 1.035 115 I N 1.622 122.093 120.570 -0.164 0.000 2.304 115 I HA 0.185 4.354 4.170 -0.000 0.000 0.291 115 I C -0.030 176.018 176.117 -0.117 0.000 1.018 115 I CA -0.816 60.430 61.300 -0.090 0.000 1.260 115 I CB 1.330 39.237 38.000 -0.156 0.000 1.390 115 I HN -0.023 nan 8.210 nan 0.000 0.475 116 V N 7.914 127.808 119.914 -0.033 0.000 2.328 116 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 116 V C 0.027 176.192 176.094 0.118 0.000 1.021 116 V CA -0.578 61.649 62.300 -0.121 0.000 0.838 116 V CB 1.594 33.206 31.823 -0.352 0.000 0.999 116 V HN 0.382 nan 8.190 nan 0.000 0.447 117 V N 5.675 125.581 119.914 -0.013 0.000 2.459 117 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 117 V C -0.934 175.162 176.094 0.003 0.000 1.029 117 V CA -0.806 61.577 62.300 0.139 0.000 0.874 117 V CB 1.632 33.497 31.823 0.069 0.000 0.985 117 V HN 0.707 nan 8.190 nan 0.000 0.438 118 Y N 2.787 123.193 120.300 0.177 0.000 2.331 118 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 118 Y C 0.729 176.734 175.900 0.175 0.000 0.992 118 Y CA -0.502 57.678 58.100 0.133 0.000 1.121 118 Y CB 2.025 40.559 38.460 0.122 0.000 1.184 118 Y HN 0.778 nan 8.280 nan 0.000 0.469 119 T N 0.939 115.648 114.554 0.259 0.000 2.865 119 T HA 0.636 4.986 4.350 -0.000 0.000 0.294 119 T C -3.125 171.690 174.700 0.192 0.000 1.119 119 T CA -2.995 59.264 62.100 0.265 0.000 1.007 119 T CB 2.256 71.264 68.868 0.234 0.000 1.225 119 T HN 0.098 nan 8.240 nan 0.000 0.515 120 P HA 0.221 nan 4.420 nan 0.000 0.270 120 P C 0.591 177.951 177.300 0.101 0.000 1.223 120 P CA -0.218 62.954 63.100 0.119 0.000 0.785 120 P CB 0.376 32.139 31.700 0.105 0.000 0.923 121 D N 1.183 121.627 120.400 0.074 0.000 2.154 121 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 121 D C 0.912 177.247 176.300 0.058 0.000 1.003 121 D CA 1.712 55.746 54.000 0.058 0.000 0.849 121 D CB -0.440 40.386 40.800 0.043 0.000 0.942 121 D HN 0.633 nan 8.370 nan 0.000 0.446 122 N N -0.142 118.594 118.700 0.061 0.000 2.346 122 N HA 0.111 4.851 4.740 -0.000 0.000 0.225 122 N C -0.617 174.939 175.510 0.077 0.000 1.144 122 N CA -0.286 52.800 53.050 0.060 0.000 0.837 122 N CB 0.718 39.233 38.487 0.046 0.000 1.069 122 N HN -0.119 nan 8.380 nan 0.000 0.487 123 V N 0.795 120.767 119.914 0.097 0.000 2.540 123 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 123 V C -0.906 175.256 176.094 0.112 0.000 1.035 123 V CA -0.860 61.507 62.300 0.112 0.000 0.873 123 V CB 1.882 33.809 31.823 0.172 0.000 0.992 123 V HN 0.216 nan 8.190 nan 0.000 0.428 124 D N 2.526 123.017 120.400 0.152 0.000 2.299 124 D HA 0.648 5.288 4.640 -0.000 0.000 0.243 124 D C -0.816 175.597 176.300 0.187 0.000 0.982 124 D CA -0.276 53.825 54.000 0.167 0.000 0.924 124 D CB 2.716 43.632 40.800 0.195 0.000 1.238 124 D HN 0.236 nan 8.370 nan 0.000 0.484 125 V N 1.313 121.294 119.914 0.112 0.000 2.555 125 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 125 V C 0.140 176.293 176.094 0.097 0.000 1.038 125 V CA -0.591 61.764 62.300 0.091 0.000 0.887 125 V CB 1.938 33.776 31.823 0.026 0.000 0.991 125 V HN 0.368 nan 8.190 nan 0.000 0.434 126 K N 3.077 123.554 120.400 0.128 0.000 2.372 126 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 126 K C -1.788 174.937 176.600 0.210 0.000 1.055 126 K CA -0.874 55.464 56.287 0.084 0.000 0.879 126 K CB 2.810 35.269 32.500 -0.068 0.000 1.384 126 K HN 0.727 nan 8.250 nan 0.000 0.465 127 Y N -1.562 118.727 120.300 -0.019 0.000 2.592 127 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 127 Y C -1.432 174.487 175.900 0.032 0.000 1.136 127 Y CA -1.266 56.838 58.100 0.008 0.000 1.042 127 Y CB 1.306 39.753 38.460 -0.022 0.000 1.325 127 Y HN 0.608 nan 8.280 nan 0.000 0.457 128 R N 1.778 122.399 120.500 0.202 0.000 2.725 128 R HA 0.854 5.194 4.340 -0.000 0.000 0.277 128 R C -2.207 174.267 176.300 0.290 0.000 0.987 128 R CA -0.809 55.365 56.100 0.122 0.000 0.901 128 R CB 2.333 32.685 30.300 0.087 0.000 1.207 128 R HN 0.719 nan 8.270 nan 0.000 0.463 129 V N 2.786 122.810 119.914 0.183 0.000 2.716 129 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 129 V C -0.973 175.214 176.094 0.155 0.000 1.053 129 V CA -0.316 62.153 62.300 0.282 0.000 0.984 129 V CB 1.372 33.350 31.823 0.259 0.000 1.021 129 V HN 0.717 nan 8.190 nan 0.000 0.467 130 W N 2.989 124.352 121.300 0.106 0.000 2.715 130 W HA 0.565 5.225 4.660 0.000 0.000 0.331 130 W C -0.114 176.433 176.519 0.048 0.000 1.031 130 W CA -0.667 56.717 57.345 0.064 0.000 1.237 130 W CB 1.411 30.906 29.460 0.059 0.000 1.378 130 W HN 0.348 nan 8.180 nan 0.000 0.454 131 K N 2.374 122.870 120.400 0.160 0.000 2.138 131 K HA 0.820 5.140 4.320 -0.000 0.000 0.263 131 K C 0.102 176.767 176.600 0.109 0.000 0.965 131 K CA -0.463 55.879 56.287 0.093 0.000 0.868 131 K CB 1.230 33.739 32.500 0.016 0.000 1.083 131 K HN 0.553 nan 8.250 nan 0.000 0.443 132 A N 3.311 126.181 122.820 0.084 0.000 2.287 132 A HA 0.277 4.597 4.320 -0.000 0.000 0.273 132 A C -0.655 176.957 177.584 0.047 0.000 1.091 132 A CA -0.399 51.684 52.037 0.076 0.000 0.817 132 A CB 0.391 19.427 19.000 0.060 0.000 1.069 132 A HN 0.837 nan 8.150 nan 0.000 0.492 133 E N -0.413 119.814 120.200 0.045 0.000 2.222 133 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 133 E C 1.251 177.865 176.600 0.022 0.000 0.982 133 E CA 0.152 56.570 56.400 0.029 0.000 0.842 133 E CB 1.101 30.820 29.700 0.031 0.000 1.144 133 E HN 0.785 nan 8.360 nan 0.000 0.397 134 E N 2.577 122.786 120.200 0.014 0.000 2.085 134 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 134 E C 1.036 177.644 176.600 0.013 0.000 0.994 134 E CA 1.524 57.930 56.400 0.011 0.000 0.801 134 E CB -0.292 29.412 29.700 0.006 0.000 0.743 134 E HN 0.279 nan 8.360 nan 0.000 0.453 135 K N -0.132 120.276 120.400 0.013 0.000 2.485 135 K HA 0.269 4.589 4.320 -0.000 0.000 0.277 135 K C -0.636 175.974 176.600 0.015 0.000 0.990 135 K CA 0.293 56.588 56.287 0.013 0.000 0.994 135 K CB 0.189 32.697 32.500 0.013 0.000 0.906 135 K HN 0.345 nan 8.250 nan 0.000 0.488 136 I N 4.191 124.769 120.570 0.013 0.000 2.517 136 I HA 0.157 4.327 4.170 -0.000 0.000 0.280 136 I C -0.833 175.291 176.117 0.011 0.000 1.061 136 I CA -0.810 60.498 61.300 0.013 0.000 1.091 136 I CB 1.725 39.733 38.000 0.012 0.000 1.205 136 I HN 0.711 nan 8.210 nan 0.000 0.459 137 D N 4.596 125.003 120.400 0.012 0.000 2.466 137 D HA 0.372 5.012 4.640 -0.000 0.000 0.262 137 D C -0.252 176.054 176.300 0.009 0.000 1.177 137 D CA -0.361 53.645 54.000 0.010 0.000 1.035 137 D CB 0.802 41.608 40.800 0.011 0.000 1.105 137 D HN 0.312 nan 8.370 nan 0.000 0.551 138 N N -0.103 118.601 118.700 0.008 0.000 2.321 138 N HA 0.509 5.248 4.740 -0.000 0.000 0.299 138 N C -0.895 174.619 175.510 0.006 0.000 1.048 138 N CA -0.555 52.499 53.050 0.007 0.000 0.836 138 N CB 1.914 40.405 38.487 0.006 0.000 1.269 138 N HN 0.421 nan 8.380 nan 0.000 0.486 139 A N 1.367 124.191 122.820 0.006 0.000 2.406 139 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 139 A C 0.123 177.710 177.584 0.004 0.000 1.082 139 A CA -0.203 51.837 52.037 0.005 0.000 0.786 139 A CB 0.343 19.345 19.000 0.004 0.000 1.029 139 A HN 0.413 nan 8.150 nan 0.000 0.495 140 V N 2.122 122.039 119.914 0.004 0.000 2.394 140 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 140 V C 0.340 176.436 176.094 0.003 0.000 1.031 140 V CA -0.533 61.770 62.300 0.004 0.000 0.881 140 V CB 1.456 33.281 31.823 0.004 0.000 0.982 140 V HN 0.759 nan 8.190 nan 0.000 0.451 141 V N 8.383 128.298 119.914 0.003 0.000 2.364 141 V HA 0.489 4.609 4.120 -0.000 0.000 0.252 141 V C 0.278 176.373 176.094 0.002 0.000 1.075 141 V CA 0.162 62.463 62.300 0.002 0.000 1.033 141 V CB -0.761 31.064 31.823 0.002 0.000 1.116 141 V HN 1.035 nan 8.190 nan 0.000 0.488 142 R N 0.000 120.501 120.500 0.002 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.101 56.100 0.002 0.000 0.921 142 R CB 0.000 30.301 30.300 0.002 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535