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 2ae8_1_A DATA FIRST_RESID 2 DATA SEQUENCE IYQKQRXXXX TQLNISISDD QSPSHINTGV GFLNHXLTLF TFHSGLSLNI DATA SEQUENCE EAQGXXXXDD HHVTEDIGIV IGQLLLEXIK DKKHFVRYGT XYIPXDETLA DATA SEQUENCE RVVVDISGRP YLSFNASLSK EKVGTFDTEL VEEFFRAVVI NARLTTHIDL DATA SEQUENCE IRGGNTHHEI EAIFKAFSRA LGIALTAT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.858 176.117 -0.431 0.000 1.063 2 I CA 0.000 61.138 61.300 -0.270 0.000 1.566 2 I CB 0.000 37.935 38.000 -0.107 0.000 1.214 3 Y N 4.786 125.099 120.300 0.021 0.000 2.352 3 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 3 Y C -0.071 175.845 175.900 0.026 0.000 0.992 3 Y CA -0.523 57.589 58.100 0.020 0.000 1.100 3 Y CB 1.800 40.272 38.460 0.020 0.000 1.192 3 Y HN 0.416 nan 8.280 nan 0.000 0.458 4 Q N 2.770 122.652 119.800 0.137 0.000 2.418 4 Q HA 0.731 5.071 4.340 0.000 0.000 0.282 4 Q C -1.698 174.346 176.000 0.073 0.000 1.044 4 Q CA -1.536 54.320 55.803 0.089 0.000 0.813 4 Q CB 3.481 32.248 28.738 0.049 0.000 1.428 4 Q HN 0.681 nan 8.270 nan 0.000 0.402 5 K N -0.436 120.000 120.400 0.060 0.000 2.642 5 K HA 0.377 4.697 4.320 0.000 0.000 0.290 5 K C -1.709 174.914 176.600 0.037 0.000 1.006 5 K CA -1.012 55.302 56.287 0.044 0.000 0.869 5 K CB 1.702 34.227 32.500 0.042 0.000 1.499 5 K HN 0.682 nan 8.250 nan 0.000 0.403 6 Q N 1.593 121.410 119.800 0.028 0.000 2.348 6 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 6 Q C -0.963 175.048 176.000 0.018 0.000 1.067 6 Q CA -1.137 54.681 55.803 0.024 0.000 0.839 6 Q CB 2.862 31.613 28.738 0.022 0.000 1.354 6 Q HN 0.674 nan 8.270 nan 0.000 0.447 13 Q N 0.612 120.423 119.800 0.018 0.000 2.337 13 Q HA 0.820 5.160 4.340 0.000 0.000 0.270 13 Q C -1.272 174.743 176.000 0.025 0.000 1.043 13 Q CA -0.702 55.112 55.803 0.019 0.000 0.794 13 Q CB 2.661 31.410 28.738 0.019 0.000 1.281 13 Q HN 0.714 nan 8.270 nan 0.000 0.446 14 L N 2.537 123.775 121.223 0.025 0.000 2.376 14 L HA 0.688 5.028 4.340 0.000 0.000 0.275 14 L C -1.743 175.146 176.870 0.032 0.000 0.987 14 L CA -0.259 54.599 54.840 0.030 0.000 0.828 14 L CB 1.716 43.793 42.059 0.030 0.000 1.249 14 L HN 0.563 nan 8.230 nan 0.000 0.409 15 N N 5.403 124.126 118.700 0.039 0.000 2.399 15 N HA 0.620 5.360 4.740 0.000 0.000 0.284 15 N C -1.662 173.880 175.510 0.053 0.000 1.025 15 N CA -0.237 52.838 53.050 0.043 0.000 0.885 15 N CB 1.388 39.900 38.487 0.042 0.000 1.339 15 N HN 0.595 nan 8.380 nan 0.000 0.487 16 I N 1.240 121.843 120.570 0.055 0.000 2.582 16 I HA 0.431 4.601 4.170 0.000 0.000 0.292 16 I C -0.365 175.799 176.117 0.078 0.000 1.066 16 I CA -0.766 60.574 61.300 0.068 0.000 1.053 16 I CB 2.142 40.180 38.000 0.064 0.000 1.241 16 I HN 0.550 nan 8.210 nan 0.000 0.421 17 S N 6.294 122.049 115.700 0.091 0.000 2.548 17 S HA 0.808 5.278 4.470 0.000 0.000 0.286 17 S C -0.981 173.698 174.600 0.132 0.000 1.098 17 S CA -0.717 57.546 58.200 0.105 0.000 0.930 17 S CB 2.468 65.716 63.200 0.080 0.000 1.070 17 S HN 0.616 nan 8.310 nan 0.000 0.480 18 I N 1.272 121.942 120.570 0.168 0.000 2.647 18 I HA 0.723 4.893 4.170 0.000 0.000 0.295 18 I C -1.058 175.189 176.117 0.217 0.000 1.078 18 I CA -0.158 61.256 61.300 0.189 0.000 1.048 18 I CB 2.199 40.320 38.000 0.202 0.000 1.239 18 I HN 0.833 nan 8.210 nan 0.000 0.421 19 S N 3.962 119.760 115.700 0.162 0.000 2.540 19 S HA 0.312 4.782 4.470 0.000 0.000 0.275 19 S C -0.983 173.674 174.600 0.095 0.000 1.123 19 S CA -0.554 57.730 58.200 0.141 0.000 0.907 19 S CB 1.560 64.805 63.200 0.076 0.000 1.081 19 S HN 0.700 nan 8.310 nan 0.000 0.476 20 D N 2.675 123.132 120.400 0.095 0.000 3.060 20 D HA 0.265 4.905 4.640 0.000 0.000 0.245 20 D C -0.218 176.094 176.300 0.019 0.000 1.274 20 D CA -0.111 53.914 54.000 0.042 0.000 0.864 20 D CB -0.232 40.596 40.800 0.047 0.000 1.073 20 D HN 0.648 nan 8.370 nan 0.000 0.473 21 D N -1.842 118.567 120.400 0.014 0.000 2.904 21 D HA 0.248 4.888 4.640 0.000 0.000 0.290 21 D C 0.092 176.388 176.300 -0.006 0.000 1.180 21 D CA -0.538 53.463 54.000 0.002 0.000 1.065 21 D CB 0.333 41.137 40.800 0.006 0.000 1.386 21 D HN -0.272 nan 8.370 nan 0.000 0.599 22 Q N -0.306 119.492 119.800 -0.004 0.000 2.201 22 Q HA 0.314 4.654 4.340 0.000 0.000 0.236 22 Q C -0.622 175.384 176.000 0.009 0.000 0.857 22 Q CA -0.342 55.459 55.803 -0.003 0.000 1.025 22 Q CB 0.324 29.058 28.738 -0.007 0.000 1.124 22 Q HN 0.497 nan 8.270 nan 0.000 0.473 23 S N -0.164 115.544 115.700 0.014 0.000 2.549 23 S HA 0.353 4.823 4.470 0.000 0.000 0.283 23 S C -2.244 172.375 174.600 0.031 0.000 1.320 23 S CA -1.214 56.999 58.200 0.021 0.000 1.058 23 S CB 0.486 63.699 63.200 0.022 0.000 0.882 23 S HN 0.031 nan 8.310 nan 0.000 0.498 24 P HA 0.194 nan 4.420 nan 0.000 0.269 24 P C -0.593 176.744 177.300 0.062 0.000 1.217 24 P CA -0.150 62.977 63.100 0.045 0.000 0.783 24 P CB 0.381 32.105 31.700 0.040 0.000 0.898 25 S N 0.391 116.135 115.700 0.073 0.000 2.472 25 S HA 0.337 4.807 4.470 0.000 0.000 0.303 25 S C -0.766 173.905 174.600 0.118 0.000 1.099 25 S CA -0.417 57.838 58.200 0.091 0.000 1.077 25 S CB 0.581 63.829 63.200 0.080 0.000 1.031 25 S HN 0.507 nan 8.310 nan 0.000 0.487 26 H N 3.017 122.099 119.070 0.021 0.000 2.708 26 H HA 0.498 5.054 4.556 0.000 0.000 0.320 26 H C -1.605 173.727 175.328 0.006 0.000 0.991 26 H CA -0.572 55.480 56.048 0.007 0.000 1.243 26 H CB 0.318 30.084 29.762 0.005 0.000 1.446 26 H HN 0.494 nan 8.280 nan 0.000 0.502 27 I N 5.289 125.607 120.570 -0.419 0.000 2.382 27 I HA 0.102 4.272 4.170 0.000 0.000 0.285 27 I C -0.282 175.598 176.117 -0.395 0.000 1.007 27 I CA -0.442 60.670 61.300 -0.313 0.000 1.142 27 I CB 1.169 39.073 38.000 -0.160 0.000 1.289 27 I HN 0.477 nan 8.210 nan 0.000 0.453 28 N N 3.664 122.169 118.700 -0.325 0.000 2.690 28 N HA 0.170 4.910 4.740 0.000 0.000 0.255 28 N C 0.528 175.981 175.510 -0.095 0.000 1.195 28 N CA -0.369 52.553 53.050 -0.213 0.000 0.790 28 N CB 0.901 39.277 38.487 -0.184 0.000 1.216 28 N HN 0.603 nan 8.380 nan 0.000 0.528 29 T N -1.290 113.213 114.554 -0.085 0.000 3.051 29 T HA 0.260 4.610 4.350 0.000 0.000 0.255 29 T C 1.393 176.087 174.700 -0.010 0.000 1.085 29 T CA 0.642 62.718 62.100 -0.040 0.000 1.109 29 T CB -0.000 68.837 68.868 -0.052 0.000 0.921 29 T HN 0.546 nan 8.240 nan 0.000 0.488 30 G N 0.655 109.445 108.800 -0.017 0.000 2.176 30 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 30 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 30 G C 0.020 174.936 174.900 0.027 0.000 0.979 30 G CA -0.027 45.078 45.100 0.009 0.000 0.641 30 G HN 0.853 nan 8.290 nan 0.000 0.530 31 V N 0.957 120.883 119.914 0.020 0.000 2.349 31 V HA 0.644 4.764 4.120 0.000 0.000 0.284 31 V C 1.612 177.715 176.094 0.015 0.000 1.014 31 V CA 0.121 62.460 62.300 0.064 0.000 0.826 31 V CB 0.742 32.638 31.823 0.122 0.000 1.009 31 V HN 0.519 nan 8.190 nan 0.000 0.431 32 G N 2.824 111.655 108.800 0.052 0.000 2.446 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 32 G C 1.210 176.142 174.900 0.054 0.000 1.168 32 G CA 1.144 46.271 45.100 0.044 0.000 0.771 32 G HN 0.645 nan 8.290 nan 0.000 0.551 33 F N 0.578 120.453 119.950 -0.125 0.000 2.186 33 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 33 F C 2.276 177.775 175.800 -0.501 0.000 1.090 33 F CA 0.957 58.765 58.000 -0.320 0.000 1.307 33 F CB -0.166 38.474 39.000 -0.601 0.000 1.019 33 F HN 0.103 nan 8.300 nan 0.000 0.489 34 L N 0.935 121.881 121.223 -0.463 0.000 2.083 34 L HA -0.219 4.121 4.340 0.000 0.000 0.209 34 L C 2.065 178.659 176.870 -0.460 0.000 1.083 34 L CA 1.667 56.190 54.840 -0.528 0.000 0.752 34 L CB -1.164 40.735 42.059 -0.265 0.000 0.899 34 L HN 0.060 nan 8.230 nan 0.000 0.433 35 N N -1.028 117.478 118.700 -0.324 0.000 2.061 35 N HA -0.178 4.562 4.740 0.000 0.000 0.193 35 N C 0.916 176.199 175.510 -0.379 0.000 1.030 35 N CA 0.989 53.848 53.050 -0.319 0.000 0.856 35 N CB -0.576 37.727 38.487 -0.306 0.000 1.023 35 N HN 0.458 nan 8.380 nan 0.000 0.424 39 T N 1.107 115.648 114.554 -0.022 0.000 2.821 39 T HA -0.049 4.301 4.350 0.000 0.000 0.267 39 T C 1.859 176.639 174.700 0.132 0.000 1.046 39 T CA 1.350 63.470 62.100 0.033 0.000 1.139 39 T CB -0.052 68.783 68.868 -0.055 0.000 0.871 39 T HN 0.126 nan 8.240 nan 0.000 0.454 40 L N 0.036 121.343 121.223 0.140 0.000 2.046 40 L HA -0.033 4.307 4.340 0.000 0.000 0.208 40 L C 2.260 179.412 176.870 0.470 0.000 1.077 40 L CA 1.310 56.342 54.840 0.320 0.000 0.747 40 L CB -0.528 41.681 42.059 0.249 0.000 0.896 40 L HN 0.238 nan 8.230 nan 0.000 0.432 41 F N 1.215 121.339 119.950 0.290 0.000 2.126 41 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 41 F C 2.701 178.655 175.800 0.257 0.000 1.096 41 F CA 2.098 60.309 58.000 0.352 0.000 1.255 41 F CB -0.519 38.710 39.000 0.383 0.000 0.997 41 F HN 0.182 nan 8.300 nan 0.000 0.479 42 T N -1.426 113.198 114.554 0.117 0.000 2.674 42 T HA -0.279 4.071 4.350 0.000 0.000 0.265 42 T C 1.947 176.604 174.700 -0.073 0.000 1.039 42 T CA 1.489 63.564 62.100 -0.041 0.000 1.150 42 T CB -1.532 67.394 68.868 0.097 0.000 0.864 42 T HN 0.362 nan 8.240 nan 0.000 0.427 43 F N 2.166 122.059 119.950 -0.096 0.000 2.134 43 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 43 F C 2.597 178.236 175.800 -0.267 0.000 1.097 43 F CA 1.665 59.550 58.000 -0.192 0.000 1.264 43 F CB -0.385 38.464 39.000 -0.252 0.000 1.001 43 F HN 0.257 nan 8.300 nan 0.000 0.479 44 H N -1.209 117.819 119.070 -0.070 0.000 2.482 44 H HA 0.029 4.585 4.556 -0.000 0.000 0.286 44 H C 2.477 177.668 175.328 -0.229 0.000 1.017 44 H CA 1.309 57.275 56.048 -0.136 0.000 1.322 44 H CB -0.343 29.477 29.762 0.097 0.000 1.426 44 H HN 0.364 nan 8.280 nan 0.000 0.546 45 S N -0.619 114.942 115.700 -0.232 0.000 2.470 45 S HA 0.091 4.561 4.470 0.000 0.000 0.225 45 S C 1.912 176.339 174.600 -0.287 0.000 1.006 45 S CA 0.732 58.736 58.200 -0.326 0.000 0.934 45 S CB 0.153 62.950 63.200 -0.673 0.000 0.778 45 S HN 0.543 nan 8.310 nan 0.000 0.517 46 G N 0.901 109.517 108.800 -0.308 0.000 2.184 46 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 46 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 46 G C -0.078 174.717 174.900 -0.175 0.000 0.975 46 G CA 0.443 45.398 45.100 -0.242 0.000 0.642 46 G HN 0.565 nan 8.290 nan 0.000 0.536 47 L N 1.500 122.594 121.223 -0.215 0.000 2.289 47 L HA 0.548 4.888 4.340 0.000 0.000 0.285 47 L C 0.459 177.302 176.870 -0.044 0.000 1.049 47 L CA -0.655 54.117 54.840 -0.113 0.000 0.804 47 L CB 1.746 43.741 42.059 -0.107 0.000 1.195 47 L HN 0.086 nan 8.230 nan 0.000 0.428 48 S N 4.155 119.870 115.700 0.025 0.000 2.489 48 S HA 0.505 4.975 4.470 0.000 0.000 0.277 48 S C -0.245 174.425 174.600 0.117 0.000 1.230 48 S CA -0.470 57.766 58.200 0.062 0.000 1.053 48 S CB 0.834 64.065 63.200 0.053 0.000 0.955 48 S HN 0.364 nan 8.310 nan 0.000 0.488 49 L N 4.002 125.310 121.223 0.142 0.000 2.346 49 L HA 0.518 4.858 4.340 0.000 0.000 0.276 49 L C -0.572 176.373 176.870 0.125 0.000 1.006 49 L CA -0.577 54.365 54.840 0.170 0.000 0.817 49 L CB 1.377 43.579 42.059 0.238 0.000 1.272 49 L HN 0.575 nan 8.230 nan 0.000 0.421 50 N N 5.468 124.239 118.700 0.118 0.000 2.399 50 N HA 0.565 5.305 4.740 0.000 0.000 0.284 50 N C -1.286 174.284 175.510 0.100 0.000 1.025 50 N CA -0.334 52.786 53.050 0.117 0.000 0.885 50 N CB 2.732 41.292 38.487 0.122 0.000 1.339 50 N HN 0.409 nan 8.380 nan 0.000 0.487 51 I N 1.228 121.844 120.570 0.076 0.000 2.478 51 I HA 0.233 4.403 4.170 0.000 0.000 0.287 51 I C -0.506 175.639 176.117 0.048 0.000 1.042 51 I CA -0.575 60.753 61.300 0.047 0.000 1.067 51 I CB 2.308 40.314 38.000 0.009 0.000 1.233 51 I HN 0.116 nan 8.210 nan 0.000 0.431 52 E N 5.238 125.479 120.200 0.069 0.000 2.145 52 E HA 0.622 4.972 4.350 0.000 0.000 0.262 52 E C -1.032 175.595 176.600 0.045 0.000 0.883 52 E CA -0.525 55.918 56.400 0.072 0.000 0.748 52 E CB 2.374 32.129 29.700 0.092 0.000 1.140 52 E HN 0.671 nan 8.360 nan 0.000 0.417 53 A N 3.961 126.800 122.820 0.032 0.000 2.303 53 A HA 0.598 4.918 4.320 0.000 0.000 0.320 53 A C -0.429 177.173 177.584 0.030 0.000 1.192 53 A CA -0.582 51.472 52.037 0.029 0.000 0.821 53 A CB 0.887 19.902 19.000 0.024 0.000 1.188 53 A HN 0.546 nan 8.150 nan 0.000 0.492 54 Q N 0.536 120.354 119.800 0.030 0.000 2.397 54 Q HA 0.757 5.097 4.340 0.000 0.000 0.275 54 Q C -0.077 175.939 176.000 0.026 0.000 1.090 54 Q CA -0.549 55.271 55.803 0.028 0.000 0.809 54 Q CB 2.797 31.551 28.738 0.026 0.000 1.362 54 Q HN 1.202 nan 8.270 nan 0.000 0.431 61 D N -0.360 120.034 120.400 -0.009 0.000 2.182 61 D HA -0.098 4.542 4.640 0.000 0.000 0.201 61 D C 1.643 177.942 176.300 -0.002 0.000 0.986 61 D CA 1.404 55.410 54.000 0.011 0.000 0.847 61 D CB -0.347 40.435 40.800 -0.029 0.000 0.942 61 D HN 0.515 nan 8.370 nan 0.000 0.467 62 H N -0.675 118.295 119.070 -0.166 0.000 2.290 62 H HA -0.101 4.455 4.556 0.000 0.000 0.298 62 H C 1.935 177.213 175.328 -0.082 0.000 1.087 62 H CA 2.013 57.952 56.048 -0.182 0.000 1.291 62 H CB 0.012 29.592 29.762 -0.304 0.000 1.369 62 H HN 0.333 nan 8.280 nan 0.000 0.492 63 H N -1.307 117.883 119.070 0.199 0.000 2.321 63 H HA -0.118 4.438 4.556 0.000 0.000 0.300 63 H C 2.470 177.842 175.328 0.073 0.000 1.087 63 H CA 1.211 57.338 56.048 0.132 0.000 1.319 63 H CB 0.138 29.946 29.762 0.077 0.000 1.379 63 H HN 0.157 nan 8.280 nan 0.000 0.501 64 V N 0.355 120.376 119.914 0.178 0.000 2.295 64 V HA -0.274 3.846 4.120 0.000 0.000 0.246 64 V C 2.322 178.476 176.094 0.099 0.000 1.049 64 V CA 2.278 64.647 62.300 0.115 0.000 1.024 64 V CB -0.712 31.166 31.823 0.092 0.000 0.648 64 V HN 0.527 nan 8.190 nan 0.000 0.447 65 T N -0.400 114.207 114.554 0.089 0.000 2.684 65 T HA -0.274 4.076 4.350 0.000 0.000 0.267 65 T C 1.889 176.659 174.700 0.117 0.000 1.036 65 T CA 2.003 64.172 62.100 0.114 0.000 1.148 65 T CB -0.251 68.669 68.868 0.087 0.000 0.863 65 T HN 0.671 nan 8.240 nan 0.000 0.436 66 E N 0.685 120.897 120.200 0.020 0.000 2.077 66 E HA -0.193 4.157 4.350 0.000 0.000 0.193 66 E C 1.768 178.373 176.600 0.008 0.000 0.989 66 E CA 1.293 57.684 56.400 -0.015 0.000 0.800 66 E CB -0.034 29.663 29.700 -0.005 0.000 0.746 66 E HN 0.336 nan 8.360 nan 0.000 0.452 67 D N 0.476 120.906 120.400 0.050 0.000 2.117 67 D HA -0.148 4.492 4.640 0.000 0.000 0.197 67 D C 2.086 178.400 176.300 0.023 0.000 0.987 67 D CA 0.996 55.016 54.000 0.033 0.000 0.829 67 D CB -0.174 40.655 40.800 0.048 0.000 0.961 67 D HN 0.328 nan 8.370 nan 0.000 0.460 68 I N 0.991 121.596 120.570 0.058 0.000 2.179 68 I HA -0.186 3.984 4.170 0.000 0.000 0.242 68 I C 2.580 178.720 176.117 0.038 0.000 1.088 68 I CA 1.391 62.738 61.300 0.078 0.000 1.357 68 I CB -0.511 37.565 38.000 0.127 0.000 1.051 68 I HN 0.015 nan 8.210 nan 0.000 0.409 69 G N 1.101 109.891 108.800 -0.017 0.000 2.418 69 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 69 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 69 G C 1.701 176.416 174.900 -0.309 0.000 1.158 69 G CA 0.619 45.461 45.100 -0.429 0.000 0.771 69 G HN 0.311 nan 8.290 nan 0.000 0.545 70 I N 0.243 120.712 120.570 -0.169 0.000 2.179 70 I HA -0.160 4.010 4.170 0.000 0.000 0.242 70 I C 2.775 178.840 176.117 -0.087 0.000 1.088 70 I CA 0.594 61.822 61.300 -0.120 0.000 1.357 70 I CB -0.261 37.697 38.000 -0.070 0.000 1.051 70 I HN 0.031 nan 8.210 nan 0.000 0.409 71 V N 1.052 120.933 119.914 -0.055 0.000 2.358 71 V HA -0.264 3.856 4.120 0.000 0.000 0.246 71 V C 2.313 178.391 176.094 -0.027 0.000 1.047 71 V CA 1.751 64.036 62.300 -0.024 0.000 1.035 71 V CB -0.373 31.452 31.823 0.004 0.000 0.658 71 V HN 0.321 nan 8.190 nan 0.000 0.452 72 I N 0.641 121.182 120.570 -0.049 0.000 2.163 72 I HA -0.216 3.954 4.170 0.000 0.000 0.243 72 I C 2.635 178.711 176.117 -0.068 0.000 1.085 72 I CA 1.828 63.097 61.300 -0.051 0.000 1.347 72 I CB -1.043 36.894 38.000 -0.105 0.000 1.044 72 I HN 0.424 nan 8.210 nan 0.000 0.408 73 G N 0.099 108.825 108.800 -0.124 0.000 2.491 73 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 73 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 73 G C 1.540 176.402 174.900 -0.063 0.000 1.180 73 G CA 0.731 45.772 45.100 -0.099 0.000 0.774 73 G HN 0.423 nan 8.290 nan 0.000 0.562 74 Q N -0.261 119.505 119.800 -0.055 0.000 2.084 74 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 74 Q C 2.711 178.684 176.000 -0.044 0.000 0.978 74 Q CA 0.948 56.727 55.803 -0.040 0.000 0.844 74 Q CB -0.248 28.475 28.738 -0.024 0.000 0.898 74 Q HN 0.460 nan 8.270 nan 0.000 0.426 75 L N 0.139 121.343 121.223 -0.032 0.000 2.093 75 L HA -0.173 4.167 4.340 0.000 0.000 0.208 75 L C 2.238 179.020 176.870 -0.147 0.000 1.085 75 L CA 0.752 55.568 54.840 -0.041 0.000 0.755 75 L CB -0.349 41.732 42.059 0.037 0.000 0.904 75 L HN 0.263 nan 8.230 nan 0.000 0.435 76 L N -0.666 120.501 121.223 -0.094 0.000 2.083 76 L HA -0.234 4.106 4.340 0.000 0.000 0.209 76 L C 2.547 179.311 176.870 -0.177 0.000 1.083 76 L CA 0.718 55.486 54.840 -0.119 0.000 0.752 76 L CB -0.382 41.662 42.059 -0.026 0.000 0.899 76 L HN 0.257 nan 8.230 nan 0.000 0.433 77 L N 0.005 121.151 121.223 -0.128 0.000 2.083 77 L HA -0.097 4.243 4.340 0.000 0.000 0.209 77 L C 1.475 178.251 176.870 -0.157 0.000 1.083 77 L CA 1.354 56.125 54.840 -0.115 0.000 0.752 77 L CB -0.392 41.628 42.059 -0.065 0.000 0.899 77 L HN 0.190 nan 8.230 nan 0.000 0.433 81 K N 1.308 121.663 120.400 -0.074 0.000 2.152 81 K HA -0.173 4.147 4.320 0.000 0.000 0.206 81 K C 1.069 177.686 176.600 0.028 0.000 1.048 81 K CA 1.898 58.185 56.287 -0.000 0.000 0.933 81 K CB -0.021 32.477 32.500 -0.004 0.000 0.721 81 K HN 0.284 nan 8.250 nan 0.000 0.447 82 D N 0.734 121.146 120.400 0.021 0.000 2.183 82 D HA -0.041 4.599 4.640 0.000 0.000 0.203 82 D C 0.163 176.502 176.300 0.065 0.000 0.969 82 D CA 0.896 54.938 54.000 0.070 0.000 0.842 82 D CB 0.159 41.052 40.800 0.156 0.000 0.957 82 D HN 0.107 nan 8.370 nan 0.000 0.484 83 K N 1.263 121.700 120.400 0.062 0.000 2.350 83 K HA 0.083 4.403 4.320 0.000 0.000 0.279 83 K C 1.004 177.721 176.600 0.195 0.000 1.027 83 K CA -0.019 56.344 56.287 0.127 0.000 0.969 83 K CB 2.064 34.634 32.500 0.116 0.000 0.954 83 K HN -0.080 nan 8.250 nan 0.000 0.474 84 K N 1.889 122.329 120.400 0.067 0.000 2.118 84 K HA 0.003 4.323 4.320 0.000 0.000 0.214 84 K C -0.064 176.417 176.600 -0.198 0.000 1.023 84 K CA 0.518 56.708 56.287 -0.163 0.000 0.948 84 K CB 0.193 32.414 32.500 -0.465 0.000 0.851 84 K HN 0.578 nan 8.250 nan 0.000 0.455 85 H N 0.034 119.101 119.070 -0.004 0.000 2.541 85 H HA 0.270 4.826 4.556 0.000 0.000 0.316 85 H C -1.116 174.197 175.328 -0.026 0.000 1.043 85 H CA -1.063 54.899 56.048 -0.144 0.000 1.232 85 H CB 0.704 30.419 29.762 -0.078 0.000 1.406 85 H HN 0.120 nan 8.280 nan 0.000 0.469 86 F N -0.872 119.135 119.950 0.095 0.000 2.629 86 F HA 0.389 4.916 4.527 -0.000 0.000 0.316 86 F C 0.344 176.156 175.800 0.020 0.000 1.081 86 F CA -1.329 56.692 58.000 0.035 0.000 0.954 86 F CB 0.102 39.099 39.000 -0.005 0.000 1.337 86 F HN 0.157 nan 8.300 nan 0.000 0.474 87 V N 0.491 120.547 119.914 0.237 0.000 2.392 87 V HA -0.237 3.883 4.120 0.000 0.000 0.249 87 V C 2.287 178.466 176.094 0.141 0.000 1.059 87 V CA 2.789 65.183 62.300 0.156 0.000 1.051 87 V CB -0.998 30.905 31.823 0.133 0.000 0.658 87 V HN 1.008 nan 8.190 nan 0.000 0.455 88 R N -1.888 118.741 120.500 0.215 0.000 2.902 88 R HA -0.252 4.088 4.340 0.000 0.000 0.237 88 R C -0.241 175.881 176.300 -0.297 0.000 0.777 88 R CA 1.611 57.705 56.100 -0.009 0.000 1.747 88 R CB -1.142 28.942 30.300 -0.359 0.000 1.248 88 R HN 0.534 nan 8.270 nan 0.000 0.577 89 Y N -0.004 120.349 120.300 0.088 0.000 2.341 89 Y HA 0.643 5.193 4.550 0.000 0.000 0.337 89 Y C 0.801 176.716 175.900 0.025 0.000 1.014 89 Y CA 0.034 58.160 58.100 0.044 0.000 1.111 89 Y CB 2.199 40.674 38.460 0.025 0.000 1.194 89 Y HN 0.283 nan 8.280 nan 0.000 0.462 90 G N 1.389 110.267 108.800 0.129 0.000 2.682 90 G HA2 0.643 4.603 3.960 0.000 0.000 0.300 90 G HA3 0.643 4.603 3.960 0.000 0.000 0.300 90 G C -1.094 173.832 174.900 0.044 0.000 1.391 90 G CA -0.585 44.553 45.100 0.064 0.000 0.990 90 G HN 0.486 nan 8.290 nan 0.000 0.501 94 I N 5.697 126.342 120.570 0.125 0.000 2.478 94 I HA 0.399 4.569 4.170 0.000 0.000 0.287 94 I C -2.533 173.632 176.117 0.079 0.000 1.042 94 I CA -2.260 59.089 61.300 0.081 0.000 1.067 94 I CB 1.899 39.917 38.000 0.030 0.000 1.233 94 I HN 0.292 nan 8.210 nan 0.000 0.431 98 E N 1.494 121.747 120.200 0.089 0.000 2.204 98 E HA -0.072 4.278 4.350 0.000 0.000 0.195 98 E C 0.198 176.848 176.600 0.084 0.000 0.990 98 E CA 1.184 57.638 56.400 0.090 0.000 0.821 98 E CB -0.721 29.043 29.700 0.107 0.000 0.750 98 E HN 0.228 nan 8.360 nan 0.000 0.477 99 T N 1.769 116.384 114.554 0.101 0.000 2.897 99 T HA 0.419 4.769 4.350 0.000 0.000 0.294 99 T C -0.483 174.259 174.700 0.071 0.000 1.004 99 T CA -0.389 61.768 62.100 0.094 0.000 1.106 99 T CB 0.809 69.758 68.868 0.134 0.000 0.949 99 T HN 0.150 nan 8.240 nan 0.000 0.520 100 L N 3.131 124.397 121.223 0.071 0.000 2.409 100 L HA 0.784 5.124 4.340 0.000 0.000 0.272 100 L C -0.865 176.040 176.870 0.059 0.000 0.980 100 L CA -0.490 54.402 54.840 0.087 0.000 0.826 100 L CB 1.221 43.351 42.059 0.118 0.000 1.268 100 L HN 0.725 nan 8.230 nan 0.000 0.407 101 A N 5.139 127.979 122.820 0.032 0.000 2.374 101 A HA 0.891 5.211 4.320 0.000 0.000 0.317 101 A C -1.009 176.467 177.584 -0.181 0.000 1.094 101 A CA -0.754 51.248 52.037 -0.059 0.000 0.765 101 A CB 1.366 20.333 19.000 -0.056 0.000 1.268 101 A HN 0.747 nan 8.150 nan 0.000 0.438 102 R N 1.558 121.864 120.500 -0.322 0.000 2.534 102 R HA 0.672 5.012 4.340 0.000 0.000 0.301 102 R C -2.026 174.090 176.300 -0.307 0.000 0.961 102 R CA -0.315 55.445 56.100 -0.566 0.000 0.871 102 R CB 1.707 31.444 30.300 -0.938 0.000 1.170 102 R HN 0.494 nan 8.270 nan 0.000 0.446 103 V N 4.661 124.438 119.914 -0.227 0.000 2.588 103 V HA 0.422 4.542 4.120 0.000 0.000 0.304 103 V C -0.634 175.423 176.094 -0.060 0.000 1.042 103 V CA -0.820 61.421 62.300 -0.098 0.000 0.877 103 V CB 1.999 33.809 31.823 -0.021 0.000 0.996 103 V HN 0.518 nan 8.190 nan 0.000 0.425 104 V N 5.367 125.283 119.914 0.004 0.000 2.409 104 V HA 0.590 4.710 4.120 0.000 0.000 0.291 104 V C -0.246 175.900 176.094 0.086 0.000 1.020 104 V CA -0.576 61.740 62.300 0.027 0.000 0.848 104 V CB 1.896 33.719 31.823 0.001 0.000 0.990 104 V HN 0.726 nan 8.190 nan 0.000 0.430 105 V N 2.960 122.910 119.914 0.060 0.000 2.628 105 V HA 0.825 4.945 4.120 0.000 0.000 0.306 105 V C -1.276 174.858 176.094 0.067 0.000 1.045 105 V CA -0.340 62.001 62.300 0.068 0.000 0.905 105 V CB 2.085 33.900 31.823 -0.013 0.000 0.997 105 V HN 0.905 nan 8.190 nan 0.000 0.436 106 D N 4.712 125.154 120.400 0.070 0.000 2.542 106 D HA 0.381 5.021 4.640 0.000 0.000 0.252 106 D C -0.143 176.145 176.300 -0.020 0.000 1.222 106 D CA -0.426 53.572 54.000 -0.003 0.000 0.895 106 D CB 1.354 42.203 40.800 0.081 0.000 1.207 106 D HN 0.651 nan 8.370 nan 0.000 0.558 107 I N 3.681 124.210 120.570 -0.067 0.000 2.472 107 I HA 0.009 4.179 4.170 0.000 0.000 0.305 107 I C 1.267 177.398 176.117 0.024 0.000 1.196 107 I CA 0.150 61.445 61.300 -0.008 0.000 1.613 107 I CB -0.173 37.819 38.000 -0.014 0.000 1.501 107 I HN 0.346 nan 8.210 nan 0.000 0.754 108 S N 2.216 117.932 115.700 0.026 0.000 2.506 108 S HA 0.219 4.689 4.470 0.000 0.000 0.219 108 S C 1.608 176.238 174.600 0.051 0.000 1.031 108 S CA 0.309 58.528 58.200 0.032 0.000 0.911 108 S CB 0.863 64.092 63.200 0.048 0.000 0.812 108 S HN 0.780 nan 8.310 nan 0.000 0.497 109 G N 1.662 110.494 108.800 0.054 0.000 2.179 109 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 109 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 109 G C 0.101 175.034 174.900 0.055 0.000 0.977 109 G CA 0.042 45.172 45.100 0.050 0.000 0.641 109 G HN 0.553 nan 8.290 nan 0.000 0.533 110 R N 1.110 121.651 120.500 0.069 0.000 2.278 110 R HA 0.392 4.732 4.340 0.000 0.000 0.322 110 R C -2.758 173.616 176.300 0.123 0.000 1.058 110 R CA -1.778 54.374 56.100 0.088 0.000 0.991 110 R CB 1.267 31.618 30.300 0.085 0.000 1.140 110 R HN 0.107 nan 8.270 nan 0.000 0.518 111 P HA 0.002 nan 4.420 nan 0.000 0.270 111 P C -1.486 175.913 177.300 0.166 0.000 1.242 111 P CA 0.162 63.322 63.100 0.101 0.000 0.768 111 P CB 0.258 31.985 31.700 0.045 0.000 0.820 112 Y N 3.894 124.216 120.300 0.037 0.000 2.376 112 Y HA 0.451 5.001 4.550 -0.000 0.000 0.321 112 Y C -1.904 174.014 175.900 0.030 0.000 1.189 112 Y CA -1.161 56.959 58.100 0.033 0.000 1.069 112 Y CB 1.354 39.848 38.460 0.056 0.000 1.292 112 Y HN 0.171 nan 8.280 nan 0.000 0.430 113 L N 5.336 126.403 121.223 -0.260 0.000 2.325 113 L HA 0.661 5.001 4.340 0.000 0.000 0.281 113 L C -0.927 175.816 176.870 -0.211 0.000 1.004 113 L CA -0.083 54.690 54.840 -0.112 0.000 0.823 113 L CB 1.788 43.791 42.059 -0.093 0.000 1.236 113 L HN 0.531 nan 8.230 nan 0.000 0.415 114 S N 5.406 121.027 115.700 -0.132 0.000 2.461 114 S HA 0.474 4.944 4.470 0.000 0.000 0.322 114 S C -1.002 173.546 174.600 -0.087 0.000 1.063 114 S CA -0.408 57.670 58.200 -0.204 0.000 1.120 114 S CB -0.158 62.640 63.200 -0.670 0.000 0.968 114 S HN 0.458 nan 8.310 nan 0.000 0.467 115 F N 5.827 125.693 119.950 -0.140 0.000 2.388 115 F HA 0.545 5.072 4.527 0.000 0.000 0.358 115 F C -0.055 175.705 175.800 -0.066 0.000 1.122 115 F CA -0.575 57.363 58.000 -0.103 0.000 1.056 115 F CB 0.828 39.776 39.000 -0.087 0.000 1.155 115 F HN 0.519 nan 8.300 nan 0.000 0.461 116 N N 6.029 124.493 118.700 -0.394 0.000 2.790 116 N HA 0.475 5.215 4.740 0.000 0.000 0.256 116 N C -1.519 173.806 175.510 -0.307 0.000 1.409 116 N CA -0.241 52.682 53.050 -0.211 0.000 0.799 116 N CB 1.606 40.023 38.487 -0.117 0.000 1.170 116 N HN 0.570 nan 8.380 nan 0.000 0.507 117 A N 0.566 123.207 122.820 -0.298 0.000 2.550 117 A HA 0.441 4.761 4.320 0.000 0.000 0.282 117 A C -0.658 176.926 177.584 -0.001 0.000 1.071 117 A CA -0.568 51.332 52.037 -0.228 0.000 0.838 117 A CB 0.662 19.377 19.000 -0.475 0.000 1.361 117 A HN 0.124 nan 8.150 nan 0.000 0.408 118 S N 3.067 118.779 115.700 0.021 0.000 2.399 118 S HA 0.473 4.943 4.470 0.000 0.000 0.301 118 S C 0.159 174.797 174.600 0.063 0.000 1.093 118 S CA -0.358 57.879 58.200 0.061 0.000 1.077 118 S CB 0.061 63.286 63.200 0.041 0.000 0.980 118 S HN 0.590 nan 8.310 nan 0.000 0.494 119 L N 2.330 123.609 121.223 0.094 0.000 2.371 119 L HA 0.244 4.584 4.340 0.000 0.000 0.272 119 L C 1.381 178.287 176.870 0.061 0.000 1.124 119 L CA -0.446 54.448 54.840 0.091 0.000 0.816 119 L CB 0.740 42.875 42.059 0.127 0.000 1.129 119 L HN 0.564 nan 8.230 nan 0.000 0.448 120 S N 0.549 116.280 115.700 0.051 0.000 2.428 120 S HA 0.020 4.490 4.470 0.000 0.000 0.230 120 S C 0.480 175.093 174.600 0.021 0.000 1.014 120 S CA 1.026 59.246 58.200 0.033 0.000 0.957 120 S CB -0.036 63.182 63.200 0.029 0.000 0.784 120 S HN 0.435 nan 8.310 nan 0.000 0.499 121 K N 0.478 120.890 120.400 0.019 0.000 2.477 121 K HA 0.351 4.671 4.320 0.000 0.000 0.255 121 K C 0.154 176.753 176.600 -0.002 0.000 0.952 121 K CA -0.431 55.858 56.287 0.003 0.000 0.826 121 K CB 1.340 33.836 32.500 -0.006 0.000 1.331 121 K HN -0.016 nan 8.250 nan 0.000 0.437 122 E N 1.002 121.194 120.200 -0.014 0.000 2.285 122 E HA -0.032 4.318 4.350 0.000 0.000 0.194 122 E C -0.266 176.304 176.600 -0.050 0.000 0.997 122 E CA 0.995 57.378 56.400 -0.027 0.000 0.845 122 E CB 0.382 30.064 29.700 -0.030 0.000 0.782 122 E HN 0.217 nan 8.360 nan 0.000 0.491 123 K N 0.679 121.050 120.400 -0.048 0.000 2.469 123 K HA 0.339 4.659 4.320 0.000 0.000 0.254 123 K C -1.030 175.529 176.600 -0.070 0.000 0.939 123 K CA -0.650 55.599 56.287 -0.064 0.000 0.812 123 K CB 3.078 35.545 32.500 -0.055 0.000 1.301 123 K HN -0.159 nan 8.250 nan 0.000 0.433 124 V N -0.436 119.408 119.914 -0.117 0.000 2.357 124 V HA 0.718 4.838 4.120 0.000 0.000 0.284 124 V C 0.622 176.635 176.094 -0.136 0.000 1.018 124 V CA 0.123 62.315 62.300 -0.181 0.000 0.841 124 V CB 0.146 31.711 31.823 -0.430 0.000 0.991 124 V HN 1.066 nan 8.190 nan 0.000 0.437 125 G N 5.264 114.034 108.800 -0.049 0.000 2.591 125 G HA2 -0.359 3.601 3.960 0.000 0.000 0.298 125 G HA3 -0.359 3.601 3.960 0.000 0.000 0.298 125 G C 0.940 175.843 174.900 0.005 0.000 1.195 125 G CA 1.332 46.430 45.100 -0.002 0.000 0.989 125 G HN 2.095 nan 8.290 nan 0.000 0.551 126 T N -2.082 112.497 114.554 0.041 0.000 3.086 126 T HA 0.497 4.847 4.350 0.000 0.000 0.250 126 T C 0.673 175.403 174.700 0.050 0.000 1.074 126 T CA 0.855 62.977 62.100 0.037 0.000 0.988 126 T CB 0.110 69.007 68.868 0.049 0.000 0.988 126 T HN 0.864 nan 8.240 nan 0.000 0.530 127 F N 3.551 123.430 119.950 -0.118 0.000 2.445 127 F HA 0.369 4.896 4.527 -0.000 0.000 0.359 127 F C -0.467 175.245 175.800 -0.147 0.000 1.101 127 F CA -1.554 56.365 58.000 -0.136 0.000 1.177 127 F CB 0.353 39.212 39.000 -0.236 0.000 1.110 127 F HN -0.020 nan 8.300 nan 0.000 0.522 128 D N 4.732 124.752 120.400 -0.633 0.000 2.382 128 D HA -0.012 4.628 4.640 0.000 0.000 0.259 128 D C 1.236 177.185 176.300 -0.586 0.000 1.224 128 D CA 0.371 54.078 54.000 -0.488 0.000 0.894 128 D CB 1.523 42.107 40.800 -0.361 0.000 1.127 128 D HN 0.644 nan 8.370 nan 0.000 0.487 129 T N 1.947 116.365 114.554 -0.227 0.000 2.915 129 T HA -0.164 4.186 4.350 0.000 0.000 0.269 129 T C 1.644 176.333 174.700 -0.017 0.000 1.071 129 T CA 1.028 63.106 62.100 -0.037 0.000 1.132 129 T CB 0.050 68.921 68.868 0.006 0.000 0.878 129 T HN 0.585 nan 8.240 nan 0.000 0.479 130 E N 0.957 121.104 120.200 -0.089 0.000 2.401 130 E HA -0.080 4.270 4.350 0.000 0.000 0.199 130 E C 1.801 178.329 176.600 -0.120 0.000 1.023 130 E CA 0.745 57.100 56.400 -0.075 0.000 0.859 130 E CB -0.499 29.160 29.700 -0.068 0.000 0.780 130 E HN 0.470 nan 8.360 nan 0.000 0.523 131 L N 0.740 121.848 121.223 -0.191 0.000 2.291 131 L HA -0.086 4.254 4.340 0.000 0.000 0.214 131 L C 2.324 179.214 176.870 0.033 0.000 1.120 131 L CA 0.175 54.902 54.840 -0.188 0.000 0.799 131 L CB -0.114 41.712 42.059 -0.388 0.000 0.925 131 L HN 0.077 nan 8.230 nan 0.000 0.446 132 V N 0.054 120.076 119.914 0.180 0.000 2.295 132 V HA -0.314 3.806 4.120 0.000 0.000 0.246 132 V C 2.478 178.645 176.094 0.122 0.000 1.049 132 V CA 2.110 64.612 62.300 0.337 0.000 1.024 132 V CB -0.436 31.699 31.823 0.520 0.000 0.648 132 V HN 0.504 nan 8.190 nan 0.000 0.447 133 E N -0.107 119.923 120.200 -0.283 0.000 2.085 133 E HA -0.253 4.097 4.350 0.000 0.000 0.194 133 E C 2.218 178.582 176.600 -0.393 0.000 0.994 133 E CA 1.389 57.278 56.400 -0.852 0.000 0.801 133 E CB 0.000 29.047 29.700 -1.088 0.000 0.743 133 E HN 0.578 nan 8.360 nan 0.000 0.453 134 E N 0.143 120.190 120.200 -0.254 0.000 2.110 134 E HA -0.190 4.160 4.350 0.000 0.000 0.193 134 E C 1.820 178.309 176.600 -0.186 0.000 0.988 134 E CA 0.730 56.995 56.400 -0.224 0.000 0.804 134 E CB -0.526 28.992 29.700 -0.304 0.000 0.745 134 E HN 0.342 nan 8.360 nan 0.000 0.458 135 F N 0.906 120.688 119.950 -0.281 0.000 2.069 135 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 135 F C 2.070 177.581 175.800 -0.482 0.000 1.113 135 F CA 1.364 59.143 58.000 -0.368 0.000 1.214 135 F CB -0.437 38.319 39.000 -0.407 0.000 0.978 135 F HN -0.115 nan 8.300 nan 0.000 0.474 136 F N 0.393 120.165 119.950 -0.298 0.000 2.171 136 F HA -0.086 4.441 4.527 0.000 0.000 0.300 136 F C 2.688 178.241 175.800 -0.412 0.000 1.090 136 F CA 1.641 59.358 58.000 -0.472 0.000 1.293 136 F CB -0.883 37.922 39.000 -0.325 0.000 1.013 136 F HN -0.104 nan 8.300 nan 0.000 0.486 137 R N 0.363 120.749 120.500 -0.191 0.000 2.075 137 R HA -0.124 4.216 4.340 0.000 0.000 0.232 137 R C 2.404 178.575 176.300 -0.215 0.000 1.126 137 R CA 1.210 57.200 56.100 -0.182 0.000 0.963 137 R CB -0.480 29.712 30.300 -0.179 0.000 0.858 137 R HN 0.240 nan 8.270 nan 0.000 0.435 138 A N 0.256 122.908 122.820 -0.280 0.000 1.865 138 A HA -0.155 4.165 4.320 0.000 0.000 0.217 138 A C 2.257 179.652 177.584 -0.316 0.000 1.191 138 A CA 1.889 53.760 52.037 -0.276 0.000 0.623 138 A CB -0.804 18.018 19.000 -0.296 0.000 0.826 138 A HN 0.220 nan 8.150 nan 0.000 0.444 139 V N -0.528 119.081 119.914 -0.508 0.000 2.255 139 V HA -0.250 3.870 4.120 0.000 0.000 0.247 139 V C 2.573 178.554 176.094 -0.189 0.000 1.051 139 V CA 2.143 64.183 62.300 -0.434 0.000 1.018 139 V CB -0.930 30.482 31.823 -0.685 0.000 0.641 139 V HN 0.369 nan 8.190 nan 0.000 0.445 140 V N -0.261 119.566 119.914 -0.146 0.000 2.358 140 V HA -0.200 3.920 4.120 0.000 0.000 0.246 140 V C 2.305 178.393 176.094 -0.010 0.000 1.047 140 V CA 1.632 63.931 62.300 -0.002 0.000 1.035 140 V CB -0.480 31.365 31.823 0.038 0.000 0.658 140 V HN 0.375 nan 8.190 nan 0.000 0.452 141 I N 0.630 121.166 120.570 -0.058 0.000 2.252 141 I HA -0.161 4.009 4.170 0.000 0.000 0.245 141 I C 2.200 178.294 176.117 -0.038 0.000 1.102 141 I CA 1.528 62.801 61.300 -0.044 0.000 1.385 141 I CB -1.435 36.523 38.000 -0.070 0.000 1.064 141 I HN 0.410 nan 8.210 nan 0.000 0.414 142 N N 0.968 119.630 118.700 -0.064 0.000 2.354 142 N HA -0.004 4.736 4.740 0.000 0.000 0.179 142 N C 1.707 177.191 175.510 -0.043 0.000 1.021 142 N CA 1.109 54.126 53.050 -0.056 0.000 0.887 142 N CB 0.177 38.618 38.487 -0.076 0.000 0.974 142 N HN 0.289 nan 8.380 nan 0.000 0.437 143 A N 0.920 123.718 122.820 -0.037 0.000 2.208 143 A HA 0.057 4.377 4.320 0.000 0.000 0.209 143 A C 0.562 178.143 177.584 -0.005 0.000 1.161 143 A CA -0.005 52.019 52.037 -0.021 0.000 0.782 143 A CB -0.145 18.858 19.000 0.005 0.000 0.816 143 A HN 0.258 nan 8.150 nan 0.000 0.477 144 R N -1.523 118.982 120.500 0.008 0.000 3.422 144 R HA -0.157 4.183 4.340 0.000 0.000 0.267 144 R C -1.034 175.295 176.300 0.048 0.000 1.074 144 R CA 0.683 56.800 56.100 0.027 0.000 0.718 144 R CB -2.497 27.814 30.300 0.019 0.000 1.157 144 R HN 0.514 nan 8.270 nan 0.000 0.440 145 L N -0.410 120.855 121.223 0.069 0.000 2.344 145 L HA 0.456 4.796 4.340 0.000 0.000 0.272 145 L C 1.084 178.039 176.870 0.142 0.000 1.035 145 L CA -0.683 54.215 54.840 0.098 0.000 0.807 145 L CB 1.715 43.854 42.059 0.132 0.000 1.237 145 L HN 0.037 nan 8.230 nan 0.000 0.442 146 T N -0.142 114.507 114.554 0.158 0.000 2.749 146 T HA 0.488 4.838 4.350 0.000 0.000 0.287 146 T C -0.359 174.495 174.700 0.256 0.000 0.970 146 T CA -0.400 61.840 62.100 0.233 0.000 0.980 146 T CB 0.806 69.807 68.868 0.222 0.000 0.924 146 T HN 0.778 nan 8.240 nan 0.000 0.456 147 T N 2.925 117.661 114.554 0.304 0.000 2.893 147 T HA 0.452 4.802 4.350 0.000 0.000 0.293 147 T C -1.263 173.626 174.700 0.316 0.000 1.027 147 T CA -0.766 61.516 62.100 0.304 0.000 0.988 147 T CB 1.327 70.386 68.868 0.318 0.000 1.043 147 T HN 0.782 nan 8.240 nan 0.000 0.461 148 H N 3.308 122.434 119.070 0.093 0.000 2.539 148 H HA 0.478 5.034 4.556 -0.000 0.000 0.332 148 H C -0.550 174.752 175.328 -0.043 0.000 1.031 148 H CA -0.674 55.400 56.048 0.043 0.000 1.206 148 H CB 1.548 31.328 29.762 0.029 0.000 1.446 148 H HN 0.511 nan 8.280 nan 0.000 0.496 149 I N 3.721 124.253 120.570 -0.063 0.000 2.354 149 I HA 0.135 4.305 4.170 0.000 0.000 0.292 149 I C -0.341 175.604 176.117 -0.287 0.000 0.989 149 I CA -0.275 60.883 61.300 -0.237 0.000 1.188 149 I CB 1.403 39.140 38.000 -0.438 0.000 1.342 149 I HN 0.473 nan 8.210 nan 0.000 0.457 150 D N 7.411 127.669 120.400 -0.237 0.000 2.696 150 D HA 0.312 4.952 4.640 0.000 0.000 0.251 150 D C -0.748 175.443 176.300 -0.181 0.000 1.188 150 D CA -0.325 53.560 54.000 -0.191 0.000 0.876 150 D CB 3.021 43.754 40.800 -0.112 0.000 1.334 150 D HN 0.320 nan 8.370 nan 0.000 0.540 151 L N 4.150 125.272 121.223 -0.169 0.000 2.282 151 L HA 0.272 4.612 4.340 0.000 0.000 0.287 151 L C 1.422 178.265 176.870 -0.045 0.000 1.075 151 L CA -0.276 54.504 54.840 -0.100 0.000 0.839 151 L CB 0.751 42.755 42.059 -0.093 0.000 1.219 151 L HN 0.431 nan 8.230 nan 0.000 0.434 152 I N 3.793 124.356 120.570 -0.012 0.000 2.252 152 I HA -0.147 4.023 4.170 0.000 0.000 0.245 152 I C 0.997 177.133 176.117 0.032 0.000 1.102 152 I CA 1.069 62.385 61.300 0.028 0.000 1.385 152 I CB -0.031 38.019 38.000 0.085 0.000 1.064 152 I HN 0.625 nan 8.210 nan 0.000 0.414 153 R N -0.504 120.018 120.500 0.037 0.000 2.680 153 R HA 0.706 5.046 4.340 0.000 0.000 0.269 153 R C -0.669 175.659 176.300 0.047 0.000 1.026 153 R CA -0.787 55.336 56.100 0.039 0.000 0.889 153 R CB 1.315 31.641 30.300 0.044 0.000 1.241 153 R HN -0.037 nan 8.270 nan 0.000 0.463 154 G N -1.147 107.683 108.800 0.050 0.000 3.058 154 G HA2 0.687 4.647 3.960 0.000 0.000 0.282 154 G HA3 0.687 4.647 3.960 0.000 0.000 0.282 154 G C -0.127 174.814 174.900 0.068 0.000 1.248 154 G CA -0.273 44.867 45.100 0.066 0.000 0.822 154 G HN 0.959 nan 8.290 nan 0.000 0.579 155 G N -0.772 108.069 108.800 0.068 0.000 4.366 155 G HA2 -0.019 3.941 3.960 0.000 0.000 0.194 155 G HA3 -0.019 3.941 3.960 0.000 0.000 0.194 155 G C -0.090 174.831 174.900 0.035 0.000 1.275 155 G CA 0.383 45.515 45.100 0.053 0.000 0.847 155 G HN 0.811 nan 8.290 nan 0.000 0.299 156 N N 1.295 120.016 118.700 0.036 0.000 2.408 156 N HA 0.389 5.129 4.740 0.000 0.000 0.280 156 N C 1.025 176.544 175.510 0.015 0.000 1.002 156 N CA 0.443 53.464 53.050 -0.048 0.000 0.907 156 N CB 1.787 40.108 38.487 -0.276 0.000 1.161 156 N HN 0.120 nan 8.380 nan 0.000 0.488 157 T N 1.984 116.550 114.554 0.021 0.000 2.821 157 T HA -0.125 4.225 4.350 0.000 0.000 0.267 157 T C 1.455 176.228 174.700 0.120 0.000 1.046 157 T CA 1.191 63.331 62.100 0.067 0.000 1.139 157 T CB -0.359 68.530 68.868 0.034 0.000 0.871 157 T HN 0.681 nan 8.240 nan 0.000 0.454 158 H N 0.503 119.583 119.070 0.015 0.000 2.319 158 H HA -0.087 4.469 4.556 0.000 0.000 0.299 158 H C 2.215 177.683 175.328 0.234 0.000 1.092 158 H CA 1.838 57.957 56.048 0.119 0.000 1.302 158 H CB -0.108 29.684 29.762 0.050 0.000 1.373 158 H HN 0.584 nan 8.280 nan 0.000 0.497 159 H N -0.462 118.773 119.070 0.276 0.000 2.387 159 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 159 H C 2.156 177.578 175.328 0.157 0.000 1.090 159 H CA 0.968 57.133 56.048 0.195 0.000 1.332 159 H CB 0.204 30.043 29.762 0.129 0.000 1.386 159 H HN 0.554 nan 8.280 nan 0.000 0.516 160 E N 0.731 121.092 120.200 0.269 0.000 2.051 160 E HA -0.153 4.197 4.350 0.000 0.000 0.192 160 E C 2.173 178.898 176.600 0.209 0.000 0.991 160 E CA 1.204 57.717 56.400 0.188 0.000 0.799 160 E CB 0.042 29.827 29.700 0.141 0.000 0.748 160 E HN 0.475 nan 8.360 nan 0.000 0.449 161 I N 0.775 121.503 120.570 0.263 0.000 2.202 161 I HA -0.236 3.934 4.170 0.000 0.000 0.242 161 I C 2.633 178.996 176.117 0.411 0.000 1.091 161 I CA 1.121 62.647 61.300 0.377 0.000 1.368 161 I CB -0.239 38.026 38.000 0.442 0.000 1.058 161 I HN 0.111 nan 8.210 nan 0.000 0.410 162 E N 1.463 121.833 120.200 0.284 0.000 2.085 162 E HA -0.256 4.094 4.350 0.000 0.000 0.194 162 E C 2.262 178.997 176.600 0.225 0.000 0.994 162 E CA 1.537 58.074 56.400 0.228 0.000 0.801 162 E CB -0.065 29.761 29.700 0.210 0.000 0.743 162 E HN 0.460 nan 8.360 nan 0.000 0.453 163 A N 0.797 123.727 122.820 0.183 0.000 1.908 163 A HA -0.190 4.130 4.320 0.000 0.000 0.218 163 A C 2.194 179.840 177.584 0.103 0.000 1.181 163 A CA 1.575 53.679 52.037 0.112 0.000 0.627 163 A CB -0.690 18.362 19.000 0.087 0.000 0.818 163 A HN 0.365 nan 8.150 nan 0.000 0.445 164 I N -2.069 118.574 120.570 0.121 0.000 2.179 164 I HA -0.253 3.917 4.170 0.000 0.000 0.242 164 I C 2.322 178.491 176.117 0.088 0.000 1.088 164 I CA 1.476 62.786 61.300 0.017 0.000 1.357 164 I CB -0.390 37.583 38.000 -0.046 0.000 1.051 164 I HN 0.321 nan 8.210 nan 0.000 0.409 165 F N 1.253 121.343 119.950 0.234 0.000 2.102 165 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 165 F C 2.520 178.499 175.800 0.298 0.000 1.105 165 F CA 1.676 59.911 58.000 0.391 0.000 1.239 165 F CB -0.353 38.821 39.000 0.290 0.000 0.991 165 F HN -0.113 nan 8.300 nan 0.000 0.474 166 K N -0.192 120.374 120.400 0.276 0.000 2.057 166 K HA -0.151 4.169 4.320 0.000 0.000 0.207 166 K C 2.294 178.904 176.600 0.017 0.000 1.049 166 K CA 1.277 57.551 56.287 -0.023 0.000 0.931 166 K CB -0.502 31.855 32.500 -0.239 0.000 0.714 166 K HN 0.238 nan 8.250 nan 0.000 0.440 167 A N 0.942 123.796 122.820 0.056 0.000 1.898 167 A HA -0.158 4.162 4.320 0.000 0.000 0.216 167 A C 2.009 179.635 177.584 0.071 0.000 1.181 167 A CA 1.102 53.157 52.037 0.031 0.000 0.620 167 A CB -0.672 18.316 19.000 -0.021 0.000 0.819 167 A HN 0.364 nan 8.150 nan 0.000 0.442 168 F N 1.442 121.389 119.950 -0.005 0.000 2.134 168 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 168 F C 2.498 178.400 175.800 0.170 0.000 1.097 168 F CA 1.908 59.932 58.000 0.040 0.000 1.264 168 F CB -0.361 38.648 39.000 0.016 0.000 1.001 168 F HN 0.194 nan 8.300 nan 0.000 0.479 169 S N 0.687 116.558 115.700 0.284 0.000 2.368 169 S HA -0.155 4.315 4.470 0.000 0.000 0.225 169 S C 2.024 176.615 174.600 -0.014 0.000 1.030 169 S CA 1.298 59.628 58.200 0.217 0.000 0.999 169 S CB -0.339 63.094 63.200 0.387 0.000 0.844 169 S HN 0.400 nan 8.310 nan 0.000 0.459 170 R N 1.147 121.660 120.500 0.022 0.000 2.075 170 R HA 0.059 4.399 4.340 0.000 0.000 0.232 170 R C 2.642 178.903 176.300 -0.065 0.000 1.126 170 R CA 1.159 57.257 56.100 -0.004 0.000 0.963 170 R CB -0.580 29.745 30.300 0.041 0.000 0.858 170 R HN 0.406 nan 8.270 nan 0.000 0.435 171 A N 1.557 124.319 122.820 -0.098 0.000 1.908 171 A HA -0.180 4.140 4.320 0.000 0.000 0.218 171 A C 2.124 179.600 177.584 -0.180 0.000 1.181 171 A CA 1.163 53.131 52.037 -0.116 0.000 0.627 171 A CB -0.492 18.438 19.000 -0.117 0.000 0.818 171 A HN 0.223 nan 8.150 nan 0.000 0.445 172 L N 0.080 121.105 121.223 -0.331 0.000 1.994 172 L HA -0.014 4.326 4.340 0.000 0.000 0.208 172 L C 2.473 179.233 176.870 -0.182 0.000 1.071 172 L CA 2.456 57.103 54.840 -0.321 0.000 0.745 172 L CB -1.214 40.572 42.059 -0.454 0.000 0.892 172 L HN 0.310 nan 8.230 nan 0.000 0.431 173 G N -0.152 108.550 108.800 -0.162 0.000 2.469 173 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 173 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 173 G C 1.645 176.495 174.900 -0.083 0.000 1.150 173 G CA 1.442 46.466 45.100 -0.127 0.000 0.763 173 G HN 0.503 nan 8.290 nan 0.000 0.561 174 I N 1.225 121.757 120.570 -0.064 0.000 2.202 174 I HA -0.155 4.015 4.170 0.000 0.000 0.242 174 I C 3.291 179.408 176.117 -0.000 0.000 1.091 174 I CA 1.000 62.288 61.300 -0.021 0.000 1.368 174 I CB -0.250 37.749 38.000 -0.002 0.000 1.058 174 I HN 0.249 nan 8.210 nan 0.000 0.410 175 A N 0.652 123.459 122.820 -0.022 0.000 1.972 175 A HA -0.125 4.195 4.320 0.000 0.000 0.219 175 A C 2.216 179.801 177.584 0.002 0.000 1.169 175 A CA 1.318 53.356 52.037 0.002 0.000 0.635 175 A CB -0.757 18.215 19.000 -0.048 0.000 0.810 175 A HN 0.424 nan 8.150 nan 0.000 0.446 176 L N 0.002 121.176 121.223 -0.082 0.000 2.552 176 L HA -0.012 4.328 4.340 0.000 0.000 0.227 176 L C 0.434 177.292 176.870 -0.020 0.000 1.146 176 L CA -0.011 54.742 54.840 -0.144 0.000 0.858 176 L CB -0.546 41.413 42.059 -0.167 0.000 0.969 176 L HN 0.148 nan 8.230 nan 0.000 0.451 177 T N 1.718 116.291 114.554 0.033 0.000 2.831 177 T HA 0.215 4.565 4.350 0.000 0.000 0.291 177 T C 0.599 175.374 174.700 0.125 0.000 0.981 177 T CA -0.278 61.856 62.100 0.057 0.000 1.174 177 T CB 0.731 69.626 68.868 0.044 0.000 0.929 177 T HN 0.290 nan 8.240 nan 0.000 0.532 178 A N 4.353 127.239 122.820 0.109 0.000 2.498 178 A HA 0.500 4.820 4.320 0.000 0.000 0.239 178 A C 1.055 178.707 177.584 0.114 0.000 1.068 178 A CA -0.430 51.691 52.037 0.140 0.000 0.766 178 A CB 0.044 19.106 19.000 0.103 0.000 1.003 178 A HN 0.896 nan 8.150 nan 0.000 0.497 179 T N 0.000 114.630 114.554 0.127 0.000 3.816 179 T HA 0.000 4.350 4.350 0.000 0.000 0.228 179 T CA 0.000 62.149 62.100 0.082 0.000 1.349 179 T CB 0.000 68.896 68.868 0.046 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658