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 1y2g_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKEAVIIMNV AAHHGSELNG ELLLNSIQQA GFIFGDMNIY HRHLSPDGSG DATA SEQUENCE PALFSLANMV KPGTFDPEMK DFTTPGVTIF MQVPSYGDEL QNFKLMLQSA DATA SEQUENCE QHIADEVGGV VLDDQRRMMT PQKLREYQDI IREVKDA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.297 176.300 -0.006 0.000 0.893 6 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 K N 0.966 121.363 120.400 -0.005 0.000 2.374 7 K HA 0.239 4.559 4.320 0.000 0.000 0.202 7 K C -0.347 176.249 176.600 -0.008 0.000 1.040 7 K CA 0.262 56.545 56.287 -0.007 0.000 1.085 7 K CB 0.681 33.178 32.500 -0.005 0.000 0.873 7 K HN 0.399 nan 8.250 nan 0.000 0.539 8 E N -0.169 120.028 120.200 -0.005 0.000 2.389 8 E HA 0.553 4.904 4.350 0.000 0.000 0.281 8 E C -1.944 174.659 176.600 0.005 0.000 1.072 8 E CA -0.999 55.399 56.400 -0.003 0.000 0.845 8 E CB 1.486 31.184 29.700 -0.003 0.000 1.239 8 E HN 0.112 nan 8.360 nan 0.000 0.434 9 A N 1.199 124.026 122.820 0.013 0.000 2.601 9 A HA 0.599 4.919 4.320 0.000 0.000 0.291 9 A C -1.686 175.925 177.584 0.046 0.000 1.075 9 A CA -0.522 51.531 52.037 0.027 0.000 0.671 9 A CB 1.842 20.858 19.000 0.027 0.000 1.277 9 A HN 0.417 nan 8.150 nan 0.000 0.417 10 V N 2.423 122.375 119.914 0.064 0.000 2.350 10 V HA 0.344 4.464 4.120 0.000 0.000 0.285 10 V C -0.527 175.637 176.094 0.116 0.000 1.014 10 V CA -0.508 61.852 62.300 0.100 0.000 0.831 10 V CB 1.204 33.079 31.823 0.087 0.000 1.000 10 V HN 0.646 nan 8.190 nan 0.000 0.433 11 I N 6.375 127.011 120.570 0.110 0.000 2.396 11 I HA 0.374 4.544 4.170 0.000 0.000 0.289 11 I C 0.006 176.164 176.117 0.068 0.000 1.056 11 I CA 0.210 61.542 61.300 0.054 0.000 1.365 11 I CB 0.607 38.585 38.000 -0.036 0.000 1.407 11 I HN 0.451 nan 8.210 nan 0.000 0.509 12 I N 7.824 128.447 120.570 0.089 0.000 2.498 12 I HA 0.484 4.654 4.170 0.000 0.000 0.290 12 I C 0.057 176.243 176.117 0.115 0.000 1.032 12 I CA -0.550 60.828 61.300 0.131 0.000 1.073 12 I CB 1.887 39.983 38.000 0.161 0.000 1.251 12 I HN 0.562 nan 8.210 nan 0.000 0.426 13 M N 4.232 123.880 119.600 0.079 0.000 2.667 13 M HA 0.662 5.142 4.480 0.000 0.000 0.286 13 M C -1.840 174.512 176.300 0.085 0.000 1.270 13 M CA -0.768 54.585 55.300 0.088 0.000 0.826 13 M CB 2.750 35.351 32.600 0.002 0.000 1.743 13 M HN 0.327 nan 8.290 nan 0.000 0.460 14 N N 0.056 118.800 118.700 0.074 0.000 2.357 14 N HA 0.687 5.427 4.740 0.000 0.000 0.284 14 N C -1.867 173.663 175.510 0.033 0.000 1.236 14 N CA -0.540 52.546 53.050 0.061 0.000 0.774 14 N CB 3.117 41.643 38.487 0.066 0.000 1.534 14 N HN 0.521 nan 8.380 nan 0.000 0.478 15 V N 0.924 120.852 119.914 0.022 0.000 2.409 15 V HA 0.656 4.776 4.120 0.000 0.000 0.290 15 V C -0.387 175.703 176.094 -0.007 0.000 1.017 15 V CA -0.544 61.754 62.300 -0.003 0.000 0.841 15 V CB 0.965 32.781 31.823 -0.012 0.000 1.003 15 V HN 0.847 nan 8.190 nan 0.000 0.426 16 A N 3.971 126.773 122.820 -0.031 0.000 2.354 16 A HA 0.997 5.317 4.320 0.000 0.000 0.321 16 A C 0.119 177.638 177.584 -0.110 0.000 1.125 16 A CA -0.261 51.753 52.037 -0.038 0.000 0.799 16 A CB 1.614 20.610 19.000 -0.008 0.000 1.293 16 A HN 1.195 nan 8.150 nan 0.000 0.452 17 A N 0.240 123.006 122.820 -0.089 0.000 2.304 17 A HA 0.558 4.879 4.320 0.000 0.000 0.271 17 A C -0.001 177.505 177.584 -0.130 0.000 1.091 17 A CA -0.315 51.642 52.037 -0.133 0.000 0.812 17 A CB -0.345 18.622 19.000 -0.055 0.000 1.056 17 A HN 0.936 nan 8.150 nan 0.000 0.489 18 H N -0.140 118.943 119.070 0.022 0.000 2.852 18 H HA 0.158 4.715 4.556 0.001 0.000 0.362 18 H C 0.361 175.725 175.328 0.059 0.000 1.122 18 H CA 0.925 57.000 56.048 0.046 0.000 1.419 18 H CB 0.176 29.958 29.762 0.034 0.000 1.401 18 H HN 0.833 nan 8.280 nan 0.000 0.609 19 H N 0.457 119.604 119.070 0.128 0.000 3.001 19 H HA 0.132 4.688 4.556 0.000 0.000 0.334 19 H C 1.252 176.619 175.328 0.064 0.000 1.034 19 H CA 1.459 57.550 56.048 0.071 0.000 1.420 19 H CB 0.068 29.863 29.762 0.054 0.000 1.405 19 H HN 0.897 nan 8.280 nan 0.000 0.593 20 G N 2.591 111.173 108.800 -0.363 0.000 2.141 20 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 20 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 20 G C 0.157 175.010 174.900 -0.078 0.000 0.982 20 G CA 0.464 45.457 45.100 -0.178 0.000 0.662 20 G HN 0.922 nan 8.290 nan 0.000 0.527 21 S N -1.117 114.545 115.700 -0.063 0.000 2.638 21 S HA 0.747 5.217 4.470 0.000 0.000 0.274 21 S C -1.067 173.516 174.600 -0.029 0.000 1.157 21 S CA -0.111 58.078 58.200 -0.020 0.000 0.826 21 S CB 2.057 65.280 63.200 0.038 0.000 1.139 21 S HN 0.374 nan 8.310 nan 0.000 0.474 22 E N 0.874 121.060 120.200 -0.024 0.000 2.369 22 E HA 0.477 4.828 4.350 0.000 0.000 0.270 22 E C -1.061 175.515 176.600 -0.040 0.000 0.909 22 E CA -0.859 55.524 56.400 -0.028 0.000 0.775 22 E CB 1.795 31.482 29.700 -0.023 0.000 1.270 22 E HN 0.559 nan 8.360 nan 0.000 0.445 23 L N 1.482 122.676 121.223 -0.049 0.000 2.371 23 L HA 0.231 4.572 4.340 0.000 0.000 0.272 23 L C 0.737 177.524 176.870 -0.139 0.000 1.124 23 L CA -0.319 54.475 54.840 -0.077 0.000 0.816 23 L CB 0.236 42.257 42.059 -0.062 0.000 1.129 23 L HN 0.452 nan 8.230 nan 0.000 0.448 24 N N 1.466 120.076 118.700 -0.149 0.000 2.406 24 N HA -0.005 4.735 4.740 0.000 0.000 0.265 24 N C 1.080 176.378 175.510 -0.353 0.000 1.203 24 N CA 0.084 53.007 53.050 -0.211 0.000 0.945 24 N CB 1.207 39.610 38.487 -0.140 0.000 1.165 24 N HN 0.854 nan 8.380 nan 0.000 0.485 25 G N 3.156 111.533 108.800 -0.705 0.000 2.469 25 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 25 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 25 G C 1.142 175.669 174.900 -0.622 0.000 1.150 25 G CA 0.637 44.913 45.100 -1.372 0.000 0.763 25 G HN 0.734 nan 8.290 nan 0.000 0.561 26 E N -0.583 119.386 120.200 -0.385 0.000 2.049 26 E HA -0.162 4.188 4.350 0.000 0.000 0.198 26 E C 2.424 178.970 176.600 -0.091 0.000 1.007 26 E CA 1.114 57.439 56.400 -0.125 0.000 0.809 26 E CB -0.186 29.462 29.700 -0.088 0.000 0.749 26 E HN 0.351 nan 8.360 nan 0.000 0.450 27 L N 0.506 121.659 121.223 -0.116 0.000 2.109 27 L HA -0.106 4.234 4.340 0.000 0.000 0.207 27 L C 2.254 179.074 176.870 -0.083 0.000 1.086 27 L CA 0.955 55.747 54.840 -0.081 0.000 0.760 27 L CB -0.414 41.598 42.059 -0.078 0.000 0.910 27 L HN 0.226 nan 8.230 nan 0.000 0.437 28 L N -0.685 120.469 121.223 -0.115 0.000 2.012 28 L HA -0.234 4.106 4.340 0.000 0.000 0.210 28 L C 2.276 179.073 176.870 -0.122 0.000 1.073 28 L CA 1.951 56.730 54.840 -0.102 0.000 0.748 28 L CB -0.706 41.304 42.059 -0.082 0.000 0.891 28 L HN 0.258 nan 8.230 nan 0.000 0.431 29 L N -0.309 120.867 121.223 -0.079 0.000 2.079 29 L HA -0.230 4.111 4.340 0.000 0.000 0.210 29 L C 2.397 179.201 176.870 -0.111 0.000 1.081 29 L CA 1.239 56.011 54.840 -0.114 0.000 0.752 29 L CB -0.802 41.286 42.059 0.048 0.000 0.896 29 L HN 0.430 nan 8.230 nan 0.000 0.433 30 N N -0.356 118.311 118.700 -0.055 0.000 2.171 30 N HA -0.139 4.601 4.740 0.000 0.000 0.184 30 N C 2.137 177.639 175.510 -0.013 0.000 1.021 30 N CA 1.738 54.773 53.050 -0.024 0.000 0.854 30 N CB -0.152 38.330 38.487 -0.010 0.000 0.994 30 N HN 0.369 nan 8.380 nan 0.000 0.426 31 S N 0.856 116.545 115.700 -0.019 0.000 2.402 31 S HA 0.004 4.474 4.470 0.000 0.000 0.229 31 S C 2.148 176.767 174.600 0.030 0.000 1.021 31 S CA 0.456 58.683 58.200 0.045 0.000 0.974 31 S CB -0.546 62.671 63.200 0.027 0.000 0.800 31 S HN 0.221 nan 8.310 nan 0.000 0.484 32 I N 1.635 122.137 120.570 -0.114 0.000 2.226 32 I HA -0.212 3.958 4.170 0.000 0.000 0.245 32 I C 3.111 179.203 176.117 -0.042 0.000 1.100 32 I CA 1.549 62.716 61.300 -0.221 0.000 1.374 32 I CB -0.464 37.123 38.000 -0.690 0.000 1.057 32 I HN 0.415 nan 8.210 nan 0.000 0.413 33 Q N 0.291 120.058 119.800 -0.056 0.000 2.050 33 Q HA -0.269 4.072 4.340 0.000 0.000 0.202 33 Q C 2.262 178.295 176.000 0.055 0.000 0.980 33 Q CA 1.603 57.433 55.803 0.044 0.000 0.840 33 Q CB -0.168 28.596 28.738 0.043 0.000 0.898 33 Q HN 0.595 nan 8.270 nan 0.000 0.424 34 Q N -0.085 119.743 119.800 0.047 0.000 2.135 34 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 34 Q C 1.877 177.842 176.000 -0.058 0.000 0.981 34 Q CA 1.219 57.041 55.803 0.031 0.000 0.856 34 Q CB -0.190 28.621 28.738 0.121 0.000 0.902 34 Q HN 0.330 nan 8.270 nan 0.000 0.425 35 A N 0.116 122.925 122.820 -0.018 0.000 2.248 35 A HA 0.114 4.435 4.320 0.000 0.000 0.210 35 A C 1.573 179.115 177.584 -0.070 0.000 1.174 35 A CA 1.064 53.066 52.037 -0.058 0.000 0.750 35 A CB -0.562 18.580 19.000 0.237 0.000 0.780 35 A HN 0.534 nan 8.150 nan 0.000 0.478 36 G N -2.639 106.140 108.800 -0.035 0.000 2.175 36 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 36 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 36 G C 0.013 174.848 174.900 -0.108 0.000 0.982 36 G CA 0.029 45.069 45.100 -0.100 0.000 0.641 36 G HN 0.336 nan 8.290 nan 0.000 0.527 37 F N 0.039 119.995 119.950 0.011 0.000 2.429 37 F HA 0.649 5.176 4.527 -0.000 0.000 0.348 37 F C 0.655 176.593 175.800 0.230 0.000 1.109 37 F CA -0.438 57.614 58.000 0.087 0.000 1.232 37 F CB 1.116 40.137 39.000 0.036 0.000 1.157 37 F HN 0.103 nan 8.300 nan 0.000 0.564 38 I N 4.284 125.134 120.570 0.467 0.000 2.436 38 I HA 0.357 4.528 4.170 0.000 0.000 0.289 38 I C -1.093 175.201 176.117 0.294 0.000 1.010 38 I CA -0.993 60.533 61.300 0.377 0.000 1.098 38 I CB 0.711 38.836 38.000 0.208 0.000 1.266 38 I HN 0.384 nan 8.210 nan 0.000 0.434 39 F N 7.422 127.313 119.950 -0.097 0.000 2.578 39 F HA 0.545 5.073 4.527 0.002 0.000 0.376 39 F C 0.669 176.397 175.800 -0.120 0.000 1.085 39 F CA 1.530 59.205 58.000 -0.541 0.000 1.260 39 F CB 0.199 38.818 39.000 -0.637 0.000 1.095 39 F HN 0.654 nan 8.300 nan 0.000 0.573 40 G N 4.520 112.953 108.800 -0.612 0.000 3.000 40 G HA2 0.130 4.090 3.960 0.000 0.000 0.170 40 G HA3 0.130 4.090 3.960 0.000 0.000 0.170 40 G C -1.295 173.449 174.900 -0.259 0.000 1.160 40 G CA -0.293 44.679 45.100 -0.213 0.000 0.945 40 G HN 0.676 nan 8.290 nan 0.000 0.593 41 D N -0.145 120.230 120.400 -0.042 0.000 2.472 41 D HA 0.063 4.703 4.640 0.000 0.000 0.237 41 D C 1.008 177.331 176.300 0.038 0.000 1.141 41 D CA 0.703 54.687 54.000 -0.028 0.000 0.875 41 D CB 0.839 41.607 40.800 -0.054 0.000 1.192 41 D HN 0.647 nan 8.370 nan 0.000 0.450 42 M N 0.331 119.928 119.600 -0.005 0.000 2.943 42 M HA -0.284 4.196 4.480 0.000 0.000 0.198 42 M C -0.186 176.088 176.300 -0.043 0.000 0.606 42 M CA 0.726 56.034 55.300 0.014 0.000 0.744 42 M CB -1.924 30.727 32.600 0.085 0.000 2.671 42 M HN 0.615 nan 8.290 nan 0.000 0.342 43 N N 0.620 119.211 118.700 -0.181 0.000 2.725 43 N HA -0.159 4.582 4.740 0.000 0.000 0.249 43 N C -0.448 174.892 175.510 -0.283 0.000 1.103 43 N CA 1.788 54.677 53.050 -0.269 0.000 0.707 43 N CB -1.489 37.062 38.487 0.105 0.000 1.043 43 N HN 0.906 nan 8.380 nan 0.000 0.553 44 I N -4.995 115.319 120.570 -0.426 0.000 3.322 44 I HA 0.608 4.778 4.170 0.000 0.000 0.313 44 I C -0.329 175.448 176.117 -0.567 0.000 1.129 44 I CA -1.183 60.018 61.300 -0.164 0.000 0.963 44 I CB 1.166 39.173 38.000 0.010 0.000 1.273 44 I HN -0.224 nan 8.210 nan 0.000 0.473 45 Y N 0.741 120.857 120.300 -0.307 0.000 2.335 45 Y HA 0.568 5.118 4.550 0.000 0.000 0.323 45 Y C -0.028 175.589 175.900 -0.471 0.000 1.224 45 Y CA 0.033 57.960 58.100 -0.288 0.000 1.241 45 Y CB 0.947 39.317 38.460 -0.151 0.000 1.235 45 Y HN 0.368 nan 8.280 nan 0.000 0.492 46 H N 1.285 120.557 119.070 0.337 0.000 2.806 46 H HA 0.393 4.949 4.556 0.001 0.000 0.367 46 H C -1.168 174.117 175.328 -0.072 0.000 1.136 46 H CA -1.088 55.006 56.048 0.076 0.000 1.178 46 H CB 2.244 31.884 29.762 -0.204 0.000 1.718 46 H HN 0.400 nan 8.280 nan 0.000 0.540 47 R N 1.961 122.193 120.500 -0.446 0.000 2.246 47 R HA 0.257 4.597 4.340 0.000 0.000 0.332 47 R C -1.128 174.785 176.300 -0.645 0.000 0.974 47 R CA -0.446 55.182 56.100 -0.786 0.000 0.837 47 R CB -0.319 28.989 30.300 -1.653 0.000 1.145 47 R HN 0.584 nan 8.270 nan 0.000 0.467 48 H N 2.476 121.339 119.070 -0.345 0.000 2.509 48 H HA 0.146 4.703 4.556 0.001 0.000 0.359 48 H C 0.974 176.151 175.328 -0.252 0.000 1.253 48 H CA -0.464 55.429 56.048 -0.259 0.000 1.373 48 H CB 0.836 30.491 29.762 -0.178 0.000 1.555 48 H HN 0.460 nan 8.280 nan 0.000 0.586 49 L N 0.394 121.567 121.223 -0.083 0.000 1.943 49 L HA -0.051 4.289 4.340 0.000 0.000 0.215 49 L C 0.370 177.197 176.870 -0.072 0.000 1.074 49 L CA 1.609 56.393 54.840 -0.093 0.000 0.759 49 L CB -0.697 41.297 42.059 -0.108 0.000 0.888 49 L HN 0.470 nan 8.230 nan 0.000 0.433 50 S N 1.389 117.052 115.700 -0.063 0.000 2.533 50 S HA 0.169 4.640 4.470 0.000 0.000 0.282 50 S C -2.060 172.497 174.600 -0.071 0.000 1.304 50 S CA -0.556 57.604 58.200 -0.066 0.000 1.063 50 S CB 0.614 63.770 63.200 -0.074 0.000 0.881 50 S HN 0.281 nan 8.310 nan 0.000 0.493 51 P HA 0.113 nan 4.420 nan 0.000 0.269 51 P C -0.299 176.959 177.300 -0.071 0.000 1.601 51 P CA 0.236 63.293 63.100 -0.071 0.000 0.831 51 P CB -0.319 31.344 31.700 -0.062 0.000 1.688 52 D N -3.158 117.184 120.400 -0.096 0.000 2.562 52 D HA 0.180 4.821 4.640 0.000 0.000 0.246 52 D C 1.220 177.412 176.300 -0.179 0.000 1.347 52 D CA -0.325 53.612 54.000 -0.105 0.000 0.800 52 D CB -0.537 40.212 40.800 -0.084 0.000 1.111 52 D HN 0.090 nan 8.370 nan 0.000 0.508 53 G N 0.454 109.075 108.800 -0.298 0.000 2.143 53 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 53 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 53 G C 0.217 174.737 174.900 -0.634 0.000 0.981 53 G CA 0.319 45.003 45.100 -0.693 0.000 0.665 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 S N 0.272 115.779 115.700 -0.322 0.000 2.489 54 S HA 0.698 5.168 4.470 0.000 0.000 0.277 54 S C 0.989 175.518 174.600 -0.117 0.000 1.230 54 S CA 1.332 59.421 58.200 -0.186 0.000 1.053 54 S CB 0.759 63.886 63.200 -0.120 0.000 0.955 54 S HN 2.334 nan 8.310 nan 0.000 0.488 55 G N 5.209 113.961 108.800 -0.080 0.000 2.660 55 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 55 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 55 G C -3.040 171.879 174.900 0.031 0.000 1.345 55 G CA -0.485 44.580 45.100 -0.059 0.000 0.877 55 G HN 0.719 nan 8.290 nan 0.000 0.549 56 P HA 0.543 nan 4.420 nan 0.000 0.276 56 P C -0.062 177.103 177.300 -0.225 0.000 1.252 56 P CA 0.502 63.507 63.100 -0.158 0.000 0.802 56 P CB 0.972 32.463 31.700 -0.348 0.000 1.035 57 A N 1.917 124.560 122.820 -0.295 0.000 2.366 57 A HA 0.268 4.588 4.320 0.000 0.000 0.272 57 A C 1.457 178.964 177.584 -0.128 0.000 1.135 57 A CA -0.535 51.223 52.037 -0.464 0.000 0.804 57 A CB -0.404 18.313 19.000 -0.472 0.000 1.064 57 A HN 0.582 nan 8.150 nan 0.000 0.499 58 L N 1.290 122.367 121.223 -0.243 0.000 2.131 58 L HA 0.153 4.493 4.340 0.000 0.000 0.206 58 L C 0.149 177.065 176.870 0.076 0.000 1.087 58 L CA 0.990 55.812 54.840 -0.030 0.000 0.767 58 L CB -0.396 41.567 42.059 -0.161 0.000 0.917 58 L HN 0.861 nan 8.230 nan 0.000 0.441 59 F N -4.321 115.602 119.950 -0.045 0.000 2.741 59 F HA 0.623 5.150 4.527 -0.001 0.000 0.311 59 F C -0.700 175.061 175.800 -0.065 0.000 1.149 59 F CA -1.199 56.758 58.000 -0.072 0.000 0.930 59 F CB 0.777 39.751 39.000 -0.044 0.000 1.312 59 F HN -0.422 nan 8.300 nan 0.000 0.450 60 S N 1.079 116.736 115.700 -0.072 0.000 2.709 60 S HA 0.840 5.310 4.470 0.000 0.000 0.302 60 S C -1.694 172.760 174.600 -0.244 0.000 1.127 60 S CA -0.903 57.174 58.200 -0.206 0.000 0.905 60 S CB 2.135 65.057 63.200 -0.464 0.000 1.151 60 S HN 0.894 nan 8.310 nan 0.000 0.510 61 L N 1.283 122.411 121.223 -0.158 0.000 2.439 61 L HA 0.819 5.160 4.340 0.000 0.000 0.270 61 L C -0.925 176.073 176.870 0.213 0.000 0.972 61 L CA -0.358 54.431 54.840 -0.085 0.000 0.836 61 L CB 1.233 42.961 42.059 -0.551 0.000 1.255 61 L HN 0.855 nan 8.230 nan 0.000 0.404 62 A N 3.915 126.948 122.820 0.355 0.000 2.350 62 A HA 0.483 4.803 4.320 0.000 0.000 0.318 62 A C -1.033 176.667 177.584 0.194 0.000 1.132 62 A CA -0.826 51.420 52.037 0.347 0.000 0.811 62 A CB 1.386 20.558 19.000 0.287 0.000 1.313 62 A HN 0.826 nan 8.150 nan 0.000 0.454 63 N N 0.564 119.083 118.700 -0.302 0.000 2.529 63 N HA 0.246 4.987 4.740 0.000 0.000 0.278 63 N C 1.033 176.460 175.510 -0.139 0.000 1.146 63 N CA -0.405 52.399 53.050 -0.410 0.000 0.980 63 N CB 0.592 38.462 38.487 -1.029 0.000 1.124 63 N HN 0.647 nan 8.380 nan 0.000 0.458 64 M N 1.757 121.337 119.600 -0.033 0.000 2.296 64 M HA -0.029 4.451 4.480 0.000 0.000 0.265 64 M C 0.117 176.396 176.300 -0.035 0.000 1.064 64 M CA 0.649 55.943 55.300 -0.010 0.000 1.109 64 M CB 0.325 32.940 32.600 0.024 0.000 1.396 64 M HN 0.314 nan 8.290 nan 0.000 0.430 65 V N 2.651 122.531 119.914 -0.056 0.000 2.470 65 V HA 0.022 4.142 4.120 0.000 0.000 0.276 65 V C 0.403 176.444 176.094 -0.089 0.000 1.040 65 V CA -0.298 61.969 62.300 -0.054 0.000 1.008 65 V CB 0.166 31.968 31.823 -0.036 0.000 0.990 65 V HN 0.272 nan 8.190 nan 0.000 0.477 66 K N 6.968 127.332 120.400 -0.061 0.000 2.440 66 K HA 0.117 4.437 4.320 0.000 0.000 0.270 66 K C -1.255 175.302 176.600 -0.072 0.000 0.980 66 K CA -0.816 55.434 56.287 -0.063 0.000 0.953 66 K CB 0.325 32.800 32.500 -0.040 0.000 0.925 66 K HN 0.519 nan 8.250 nan 0.000 0.497 67 P HA -0.009 nan 4.420 nan 0.000 0.247 67 P C 0.396 177.647 177.300 -0.081 0.000 1.225 67 P CA 0.615 63.678 63.100 -0.062 0.000 0.768 67 P CB 0.240 31.913 31.700 -0.045 0.000 1.020 68 G N 0.012 108.735 108.800 -0.128 0.000 2.144 68 G HA2 -0.187 3.774 3.960 0.000 0.000 0.218 68 G HA3 -0.187 3.774 3.960 0.000 0.000 0.218 68 G C 0.271 175.019 174.900 -0.253 0.000 0.988 68 G CA 0.171 45.172 45.100 -0.165 0.000 0.659 68 G HN 0.650 nan 8.290 nan 0.000 0.522 69 T N -1.760 112.640 114.554 -0.256 0.000 2.910 69 T HA 0.826 5.176 4.350 0.000 0.000 0.279 69 T C -0.180 174.273 174.700 -0.412 0.000 0.989 69 T CA -0.833 61.139 62.100 -0.213 0.000 0.968 69 T CB 2.087 70.934 68.868 -0.034 0.000 1.135 69 T HN 0.416 nan 8.240 nan 0.000 0.562 70 F N -0.365 119.666 119.950 0.134 0.000 2.577 70 F HA 0.535 5.062 4.527 -0.000 0.000 0.318 70 F C -0.271 175.541 175.800 0.020 0.000 1.065 70 F CA -1.032 57.014 58.000 0.076 0.000 0.929 70 F CB 2.110 41.290 39.000 0.300 0.000 1.237 70 F HN 0.551 nan 8.300 nan 0.000 0.468 71 D N 2.498 122.916 120.400 0.030 0.000 2.446 71 D HA 0.373 5.013 4.640 0.000 0.000 0.251 71 D C -2.090 174.130 176.300 -0.133 0.000 1.137 71 D CA -2.449 51.488 54.000 -0.105 0.000 0.890 71 D CB 1.685 42.415 40.800 -0.117 0.000 1.071 71 D HN 0.040 nan 8.370 nan 0.000 0.528 72 P HA -0.119 nan 4.420 nan 0.000 0.217 72 P C -0.071 177.185 177.300 -0.073 0.000 1.148 72 P CA 1.103 64.087 63.100 -0.194 0.000 0.828 72 P CB 0.311 31.723 31.700 -0.481 0.000 0.783 73 E N -1.476 118.668 120.200 -0.093 0.000 2.370 73 E HA 0.176 4.527 4.350 0.000 0.000 0.194 73 E C 0.384 176.988 176.600 0.007 0.000 1.057 73 E CA -0.124 56.257 56.400 -0.032 0.000 1.011 73 E CB -0.535 29.137 29.700 -0.047 0.000 1.132 73 E HN 0.257 nan 8.360 nan 0.000 0.450 74 M N 1.599 121.219 119.600 0.033 0.000 2.080 74 M HA 0.225 4.705 4.480 0.000 0.000 0.350 74 M C 0.108 176.539 176.300 0.218 0.000 1.173 74 M CA -0.209 55.139 55.300 0.080 0.000 1.052 74 M CB 0.707 33.294 32.600 -0.021 0.000 1.577 74 M HN -0.083 nan 8.290 nan 0.000 0.455 75 K N 2.217 122.718 120.400 0.169 0.000 2.099 75 K HA 0.007 4.327 4.320 0.000 0.000 0.203 75 K C 0.768 177.473 176.600 0.175 0.000 1.047 75 K CA 1.295 57.672 56.287 0.150 0.000 0.963 75 K CB -0.159 32.388 32.500 0.078 0.000 0.759 75 K HN 0.679 nan 8.250 nan 0.000 0.451 76 D N 2.699 123.206 120.400 0.179 0.000 2.469 76 D HA -0.264 4.376 4.640 0.000 0.000 0.216 76 D C 0.911 177.319 176.300 0.179 0.000 1.104 76 D CA 1.262 55.358 54.000 0.160 0.000 0.950 76 D CB -1.394 39.496 40.800 0.150 0.000 1.283 76 D HN 0.306 nan 8.370 nan 0.000 0.502 77 F N 1.119 121.087 119.950 0.030 0.000 2.384 77 F HA -0.028 4.499 4.527 0.000 0.000 0.281 77 F C 0.181 176.002 175.800 0.035 0.000 0.890 77 F CA 0.253 58.275 58.000 0.035 0.000 1.128 77 F CB -0.044 38.988 39.000 0.054 0.000 0.888 77 F HN 0.249 nan 8.300 nan 0.000 0.641 78 T N 0.668 115.196 114.554 -0.043 0.000 2.916 78 T HA 0.596 4.946 4.350 0.000 0.000 0.305 78 T C -0.699 174.039 174.700 0.063 0.000 1.119 78 T CA -0.347 61.660 62.100 -0.154 0.000 1.008 78 T CB 1.609 70.432 68.868 -0.074 0.000 1.129 78 T HN 1.069 nan 8.240 nan 0.000 0.480 79 T N 0.819 115.403 114.554 0.050 0.000 2.900 79 T HA 0.586 4.936 4.350 0.000 0.000 0.303 79 T C -2.337 172.396 174.700 0.055 0.000 1.142 79 T CA -1.870 60.306 62.100 0.126 0.000 1.007 79 T CB 1.675 70.695 68.868 0.253 0.000 1.156 79 T HN 0.293 nan 8.240 nan 0.000 0.490 80 P HA 0.251 nan 4.420 nan 0.000 0.225 80 P C 0.596 177.910 177.300 0.023 0.000 1.148 80 P CA 1.033 64.143 63.100 0.018 0.000 0.779 80 P CB -0.053 31.657 31.700 0.016 0.000 0.780 81 G N -2.096 106.735 108.800 0.052 0.000 2.356 81 G HA2 0.340 4.300 3.960 0.000 0.000 0.288 81 G HA3 0.340 4.300 3.960 0.000 0.000 0.288 81 G C -1.612 173.348 174.900 0.100 0.000 1.302 81 G CA -0.194 44.941 45.100 0.057 0.000 0.887 81 G HN 0.086 nan 8.290 nan 0.000 0.521 82 V N -3.420 116.553 119.914 0.099 0.000 3.102 82 V HA 0.993 5.113 4.120 0.000 0.000 0.312 82 V C -0.340 175.819 176.094 0.108 0.000 1.135 82 V CA -0.526 61.860 62.300 0.142 0.000 1.022 82 V CB 1.656 33.592 31.823 0.188 0.000 1.056 82 V HN 1.238 nan 8.190 nan 0.000 0.436 83 T N 3.126 117.768 114.554 0.147 0.000 2.812 83 T HA 0.697 5.047 4.350 0.000 0.000 0.282 83 T C -0.479 174.366 174.700 0.242 0.000 0.990 83 T CA -0.063 62.142 62.100 0.174 0.000 0.960 83 T CB 1.024 69.996 68.868 0.175 0.000 0.948 83 T HN 0.663 nan 8.240 nan 0.000 0.438 84 I N 4.943 125.622 120.570 0.182 0.000 2.362 84 I HA 0.578 4.748 4.170 0.000 0.000 0.289 84 I C -0.729 175.507 176.117 0.199 0.000 0.994 84 I CA -0.968 60.409 61.300 0.127 0.000 1.158 84 I CB 0.856 38.881 38.000 0.042 0.000 1.315 84 I HN 0.602 nan 8.210 nan 0.000 0.451 85 F N 4.789 124.816 119.950 0.128 0.000 2.588 85 F HA 0.810 5.337 4.527 -0.001 0.000 0.314 85 F C -0.856 175.043 175.800 0.165 0.000 1.069 85 F CA -1.374 56.688 58.000 0.103 0.000 0.931 85 F CB 1.806 40.860 39.000 0.089 0.000 1.260 85 F HN 0.343 nan 8.300 nan 0.000 0.465 86 M N 3.126 122.877 119.600 0.252 0.000 2.213 86 M HA 0.367 4.848 4.480 0.000 0.000 0.286 86 M C -1.567 174.848 176.300 0.191 0.000 1.008 86 M CA -0.629 54.791 55.300 0.200 0.000 0.937 86 M CB 2.003 34.700 32.600 0.161 0.000 1.600 86 M HN 0.920 nan 8.290 nan 0.000 0.450 87 Q N 4.109 124.016 119.800 0.179 0.000 2.294 87 Q HA 0.585 4.925 4.340 0.000 0.000 0.257 87 Q C -1.434 174.584 176.000 0.030 0.000 0.955 87 Q CA -0.484 55.387 55.803 0.114 0.000 0.936 87 Q CB 1.045 29.851 28.738 0.113 0.000 1.188 87 Q HN 0.575 nan 8.270 nan 0.000 0.420 88 V N 2.407 122.330 119.914 0.015 0.000 2.864 88 V HA 0.821 4.942 4.120 0.000 0.000 0.314 88 V C -2.491 173.585 176.094 -0.029 0.000 1.073 88 V CA -2.481 59.804 62.300 -0.024 0.000 0.956 88 V CB 1.502 33.316 31.823 -0.014 0.000 1.023 88 V HN 0.843 nan 8.190 nan 0.000 0.435 89 P HA 0.388 nan 4.420 nan 0.000 0.276 89 P C -0.125 177.081 177.300 -0.158 0.000 1.261 89 P CA 0.144 63.197 63.100 -0.078 0.000 0.800 89 P CB 1.829 33.493 31.700 -0.060 0.000 1.066 90 S N -0.043 115.510 115.700 -0.244 0.000 3.697 90 S HA 0.203 4.673 4.470 0.000 0.000 0.184 90 S C 0.962 175.186 174.600 -0.627 0.000 1.045 90 S CA -0.190 57.654 58.200 -0.593 0.000 1.330 90 S CB -0.625 62.136 63.200 -0.731 0.000 1.393 90 S HN 0.383 nan 8.310 nan 0.000 0.855 91 Y N 2.077 122.390 120.300 0.022 0.000 2.532 91 Y HA 0.559 5.110 4.550 0.002 0.000 0.283 91 Y C 1.765 177.676 175.900 0.017 0.000 1.181 91 Y CA -0.056 58.053 58.100 0.015 0.000 1.256 91 Y CB 0.064 38.529 38.460 0.009 0.000 1.112 91 Y HN 0.893 nan 8.280 nan 0.000 0.521 92 G N 0.560 109.396 108.800 0.059 0.000 2.176 92 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 92 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 92 G C 0.285 175.224 174.900 0.064 0.000 0.979 92 G CA 0.528 45.661 45.100 0.055 0.000 0.641 92 G HN 0.446 nan 8.290 nan 0.000 0.530 93 D N -0.071 120.383 120.400 0.090 0.000 2.720 93 D HA 0.427 5.067 4.640 0.000 0.000 0.285 93 D C 1.618 177.977 176.300 0.098 0.000 1.359 93 D CA 0.005 54.058 54.000 0.088 0.000 0.818 93 D CB 0.212 41.071 40.800 0.098 0.000 1.108 93 D HN 0.327 nan 8.370 nan 0.000 0.474 94 E N -0.302 119.944 120.200 0.076 0.000 2.085 94 E HA -0.140 4.210 4.350 0.000 0.000 0.194 94 E C 1.948 178.612 176.600 0.108 0.000 0.994 94 E CA 0.947 57.396 56.400 0.080 0.000 0.801 94 E CB 0.038 29.756 29.700 0.029 0.000 0.743 94 E HN 0.388 nan 8.360 nan 0.000 0.453 95 L N 0.454 121.727 121.223 0.083 0.000 2.046 95 L HA -0.226 4.115 4.340 0.000 0.000 0.208 95 L C 2.604 179.572 176.870 0.164 0.000 1.077 95 L CA 1.095 56.000 54.840 0.108 0.000 0.747 95 L CB -0.349 41.749 42.059 0.065 0.000 0.896 95 L HN 0.184 nan 8.230 nan 0.000 0.432 96 Q N -0.084 119.788 119.800 0.120 0.000 2.079 96 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 96 Q C 2.060 178.131 176.000 0.119 0.000 0.974 96 Q CA 1.228 57.094 55.803 0.106 0.000 0.840 96 Q CB -0.280 28.507 28.738 0.081 0.000 0.898 96 Q HN 0.515 nan 8.270 nan 0.000 0.430 97 N N 0.378 119.168 118.700 0.150 0.000 2.149 97 N HA -0.163 4.577 4.740 0.000 0.000 0.188 97 N C 1.512 177.094 175.510 0.120 0.000 1.019 97 N CA 0.828 53.995 53.050 0.196 0.000 0.857 97 N CB -0.567 38.069 38.487 0.247 0.000 0.997 97 N HN 0.187 nan 8.380 nan 0.000 0.426 98 F N 2.154 122.084 119.950 -0.033 0.000 2.102 98 F HA -0.134 4.394 4.527 0.002 0.000 0.298 98 F C 2.012 177.737 175.800 -0.126 0.000 1.105 98 F CA 1.468 59.397 58.000 -0.119 0.000 1.239 98 F CB -0.141 38.815 39.000 -0.073 0.000 0.991 98 F HN -0.082 nan 8.300 nan 0.000 0.474 99 K N -0.180 120.172 120.400 -0.081 0.000 2.032 99 K HA -0.215 4.105 4.320 0.000 0.000 0.209 99 K C 1.968 178.447 176.600 -0.201 0.000 1.048 99 K CA 1.742 57.934 56.287 -0.158 0.000 0.927 99 K CB -0.725 31.775 32.500 -0.001 0.000 0.712 99 K HN 0.271 nan 8.250 nan 0.000 0.441 100 L N 1.335 122.492 121.223 -0.110 0.000 2.141 100 L HA -0.097 4.243 4.340 0.000 0.000 0.209 100 L C 2.233 178.967 176.870 -0.226 0.000 1.094 100 L CA 1.409 56.213 54.840 -0.061 0.000 0.763 100 L CB -0.317 41.806 42.059 0.106 0.000 0.908 100 L HN 0.221 nan 8.230 nan 0.000 0.437 101 M N -1.743 117.514 119.600 -0.572 0.000 2.086 101 M HA -0.210 4.270 4.480 0.000 0.000 0.261 101 M C 2.166 178.112 176.300 -0.590 0.000 1.067 101 M CA 1.937 56.600 55.300 -1.061 0.000 1.116 101 M CB -0.192 31.720 32.600 -1.147 0.000 1.348 101 M HN 0.368 nan 8.290 nan 0.000 0.407 102 L N 0.934 121.799 121.223 -0.597 0.000 2.046 102 L HA -0.237 4.103 4.340 0.000 0.000 0.208 102 L C 2.283 179.023 176.870 -0.216 0.000 1.077 102 L CA 1.941 56.522 54.840 -0.432 0.000 0.747 102 L CB -0.716 41.032 42.059 -0.518 0.000 0.896 102 L HN 0.426 nan 8.230 nan 0.000 0.432 103 Q N -1.118 118.577 119.800 -0.176 0.000 2.096 103 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 103 Q C 2.207 178.210 176.000 0.005 0.000 0.982 103 Q CA 1.928 57.694 55.803 -0.061 0.000 0.850 103 Q CB -0.216 28.494 28.738 -0.046 0.000 0.901 103 Q HN 0.562 nan 8.270 nan 0.000 0.422 104 S N 0.808 116.506 115.700 -0.003 0.000 2.368 104 S HA -0.162 4.308 4.470 0.000 0.000 0.225 104 S C 2.068 176.752 174.600 0.139 0.000 1.030 104 S CA 1.030 59.300 58.200 0.117 0.000 0.999 104 S CB -0.272 63.084 63.200 0.260 0.000 0.844 104 S HN 0.500 nan 8.310 nan 0.000 0.459 105 A N 2.150 124.992 122.820 0.038 0.000 1.877 105 A HA -0.200 4.120 4.320 0.000 0.000 0.216 105 A C 2.183 179.784 177.584 0.028 0.000 1.186 105 A CA 1.551 53.598 52.037 0.017 0.000 0.620 105 A CB -0.694 18.276 19.000 -0.049 0.000 0.822 105 A HN 0.696 nan 8.150 nan 0.000 0.443 106 Q N -1.306 118.506 119.800 0.020 0.000 2.167 106 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 106 Q C 2.064 178.094 176.000 0.051 0.000 0.970 106 Q CA 1.292 57.109 55.803 0.023 0.000 0.855 106 Q CB -0.596 28.148 28.738 0.010 0.000 0.911 106 Q HN 0.857 nan 8.270 nan 0.000 0.438 107 H N 1.657 120.725 119.070 -0.003 0.000 2.357 107 H HA -0.027 4.529 4.556 0.001 0.000 0.301 107 H C 1.893 177.223 175.328 0.003 0.000 1.082 107 H CA 1.424 57.476 56.048 0.006 0.000 1.342 107 H CB 0.068 29.843 29.762 0.021 0.000 1.389 107 H HN 0.267 nan 8.280 nan 0.000 0.511 108 I N 0.713 121.392 120.570 0.182 0.000 2.202 108 I HA -0.222 3.948 4.170 0.000 0.000 0.242 108 I C 3.039 179.149 176.117 -0.011 0.000 1.091 108 I CA 0.941 62.294 61.300 0.088 0.000 1.368 108 I CB -0.500 37.535 38.000 0.059 0.000 1.058 108 I HN 0.238 nan 8.210 nan 0.000 0.410 109 A N 0.881 123.694 122.820 -0.012 0.000 1.892 109 A HA -0.280 4.041 4.320 0.000 0.000 0.218 109 A C 1.963 179.516 177.584 -0.051 0.000 1.188 109 A CA 2.330 54.344 52.037 -0.038 0.000 0.631 109 A CB -0.741 18.241 19.000 -0.029 0.000 0.822 109 A HN 0.383 nan 8.150 nan 0.000 0.447 110 D N -0.455 119.908 120.400 -0.061 0.000 2.123 110 D HA -0.147 4.493 4.640 0.000 0.000 0.196 110 D C 1.915 178.160 176.300 -0.092 0.000 0.992 110 D CA 1.468 55.424 54.000 -0.074 0.000 0.833 110 D CB -0.456 40.283 40.800 -0.102 0.000 0.954 110 D HN 0.652 nan 8.370 nan 0.000 0.455 111 E N 0.084 120.204 120.200 -0.134 0.000 2.077 111 E HA -0.114 4.236 4.350 0.000 0.000 0.193 111 E C 2.078 178.636 176.600 -0.070 0.000 0.989 111 E CA 1.023 57.352 56.400 -0.118 0.000 0.800 111 E CB 0.225 29.844 29.700 -0.134 0.000 0.746 111 E HN 0.251 nan 8.360 nan 0.000 0.452 112 V N -3.075 116.803 119.914 -0.062 0.000 3.649 112 V HA 0.362 4.482 4.120 0.000 0.000 0.275 112 V C 1.070 177.138 176.094 -0.044 0.000 1.281 112 V CA 0.483 62.749 62.300 -0.056 0.000 1.143 112 V CB -0.063 31.722 31.823 -0.063 0.000 0.892 112 V HN 0.266 nan 8.190 nan 0.000 0.441 113 G N -0.353 108.429 108.800 -0.031 0.000 2.198 113 G HA2 -0.072 3.889 3.960 0.000 0.000 0.257 113 G HA3 -0.072 3.889 3.960 0.000 0.000 0.257 113 G C 0.419 175.285 174.900 -0.057 0.000 1.042 113 G CA 0.285 45.393 45.100 0.013 0.000 0.791 113 G HN 1.334 nan 8.290 nan 0.000 0.502 114 G N -2.090 106.639 108.800 -0.119 0.000 2.753 114 G HA2 0.840 4.800 3.960 0.000 0.000 0.285 114 G HA3 0.840 4.800 3.960 0.000 0.000 0.285 114 G C -0.533 174.240 174.900 -0.211 0.000 1.344 114 G CA -0.141 44.818 45.100 -0.235 0.000 1.050 114 G HN 1.364 nan 8.290 nan 0.000 0.532 115 V N -0.626 119.175 119.914 -0.189 0.000 2.760 115 V HA 0.539 4.660 4.120 0.000 0.000 0.309 115 V C -0.618 175.453 176.094 -0.038 0.000 1.077 115 V CA -0.712 61.534 62.300 -0.089 0.000 0.910 115 V CB 1.993 33.771 31.823 -0.074 0.000 1.008 115 V HN 0.556 nan 8.190 nan 0.000 0.424 116 V N 7.874 127.784 119.914 -0.007 0.000 2.470 116 V HA 0.374 4.494 4.120 0.000 0.000 0.276 116 V C 0.155 176.270 176.094 0.034 0.000 1.040 116 V CA 0.093 62.400 62.300 0.012 0.000 1.008 116 V CB 0.717 32.548 31.823 0.013 0.000 0.990 116 V HN 0.664 nan 8.190 nan 0.000 0.477 117 L N 4.136 125.388 121.223 0.048 0.000 2.341 117 L HA 0.592 4.932 4.340 0.000 0.000 0.267 117 L C -0.039 176.896 176.870 0.109 0.000 1.009 117 L CA -1.015 53.865 54.840 0.067 0.000 0.819 117 L CB 2.175 44.267 42.059 0.054 0.000 1.323 117 L HN 0.712 nan 8.230 nan 0.000 0.425 118 D N -0.573 119.906 120.400 0.131 0.000 2.376 118 D HA -0.038 4.603 4.640 0.000 0.000 0.268 118 D C 0.693 177.105 176.300 0.187 0.000 1.252 118 D CA -0.281 53.849 54.000 0.217 0.000 1.041 118 D CB 0.257 41.149 40.800 0.154 0.000 1.109 118 D HN 0.658 nan 8.370 nan 0.000 0.552 119 D N -1.473 119.070 120.400 0.238 0.000 2.309 119 D HA -0.221 4.419 4.640 0.000 0.000 0.212 119 D C 0.752 177.109 176.300 0.095 0.000 0.968 119 D CA 0.949 55.052 54.000 0.172 0.000 0.882 119 D CB -0.296 40.627 40.800 0.205 0.000 0.918 119 D HN 0.512 nan 8.370 nan 0.000 0.503 120 Q N -0.318 119.525 119.800 0.071 0.000 2.186 120 Q HA 0.195 4.535 4.340 0.000 0.000 0.241 120 Q C -0.372 175.653 176.000 0.041 0.000 0.849 120 Q CA -0.543 55.286 55.803 0.042 0.000 1.053 120 Q CB 0.537 29.288 28.738 0.021 0.000 1.146 120 Q HN -0.019 nan 8.270 nan 0.000 0.475 121 R N 0.363 120.896 120.500 0.055 0.000 3.416 121 R HA -0.194 4.147 4.340 0.000 0.000 0.263 121 R C -0.797 175.529 176.300 0.042 0.000 1.053 121 R CA 0.816 56.947 56.100 0.051 0.000 0.705 121 R CB -2.125 28.203 30.300 0.046 0.000 1.124 121 R HN 0.376 nan 8.270 nan 0.000 0.444 122 R N -0.380 120.146 120.500 0.043 0.000 2.854 122 R HA 0.439 4.779 4.340 0.000 0.000 0.271 122 R C 0.685 177.009 176.300 0.039 0.000 0.996 122 R CA -1.177 54.942 56.100 0.032 0.000 0.961 122 R CB 1.345 31.656 30.300 0.018 0.000 1.182 122 R HN 0.111 nan 8.270 nan 0.000 0.479 123 M N 2.600 122.220 119.600 0.034 0.000 2.286 123 M HA -0.069 4.412 4.480 0.000 0.000 0.365 123 M C -0.227 176.097 176.300 0.041 0.000 1.443 123 M CA 0.452 55.774 55.300 0.037 0.000 0.951 123 M CB 0.320 32.938 32.600 0.031 0.000 1.961 123 M HN 0.479 nan 8.290 nan 0.000 0.468 124 M N 6.192 125.824 119.600 0.054 0.000 2.219 124 M HA 0.179 4.659 4.480 0.000 0.000 0.353 124 M C -0.233 176.098 176.300 0.053 0.000 1.304 124 M CA 0.519 55.862 55.300 0.071 0.000 1.115 124 M CB 0.613 33.270 32.600 0.095 0.000 1.664 124 M HN 0.712 nan 8.290 nan 0.000 0.459 125 T N 2.615 117.196 114.554 0.045 0.000 2.930 125 T HA 0.647 4.997 4.350 0.000 0.000 0.290 125 T C -2.343 172.382 174.700 0.042 0.000 1.052 125 T CA -1.762 60.357 62.100 0.032 0.000 1.017 125 T CB 1.449 70.324 68.868 0.011 0.000 1.137 125 T HN 0.453 nan 8.240 nan 0.000 0.511 126 P HA -0.105 nan 4.420 nan 0.000 0.216 126 P C 1.637 178.959 177.300 0.036 0.000 1.150 126 P CA 0.978 64.106 63.100 0.047 0.000 0.837 126 P CB 0.152 31.873 31.700 0.034 0.000 0.786 127 Q N -0.085 119.722 119.800 0.011 0.000 2.050 127 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 127 Q C 2.163 178.137 176.000 -0.042 0.000 0.980 127 Q CA 1.652 57.447 55.803 -0.012 0.000 0.840 127 Q CB -0.247 28.478 28.738 -0.021 0.000 0.898 127 Q HN -0.084 nan 8.270 nan 0.000 0.424 128 K N 0.443 120.807 120.400 -0.061 0.000 2.097 128 K HA -0.105 4.215 4.320 0.000 0.000 0.206 128 K C 1.899 178.407 176.600 -0.153 0.000 1.049 128 K CA 1.203 57.385 56.287 -0.175 0.000 0.933 128 K CB -0.338 32.059 32.500 -0.173 0.000 0.717 128 K HN 0.267 nan 8.250 nan 0.000 0.442 129 L N 0.108 121.381 121.223 0.083 0.000 2.042 129 L HA -0.181 4.160 4.340 0.000 0.000 0.210 129 L C 2.508 179.483 176.870 0.176 0.000 1.076 129 L CA 1.484 56.512 54.840 0.314 0.000 0.749 129 L CB -0.387 41.850 42.059 0.297 0.000 0.893 129 L HN 0.183 nan 8.230 nan 0.000 0.432 130 R N -0.207 120.332 120.500 0.066 0.000 2.096 130 R HA -0.193 4.147 4.340 0.000 0.000 0.235 130 R C 2.207 178.486 176.300 -0.036 0.000 1.127 130 R CA 1.376 57.487 56.100 0.019 0.000 0.968 130 R CB -0.240 30.065 30.300 0.008 0.000 0.861 130 R HN 0.450 nan 8.270 nan 0.000 0.440 131 E N 0.358 120.509 120.200 -0.081 0.000 2.047 131 E HA -0.205 4.145 4.350 0.000 0.000 0.191 131 E C 1.557 178.089 176.600 -0.113 0.000 0.987 131 E CA 1.175 57.501 56.400 -0.123 0.000 0.799 131 E CB -0.117 29.465 29.700 -0.197 0.000 0.752 131 E HN 0.435 nan 8.360 nan 0.000 0.449 132 Y N 0.956 121.168 120.300 -0.146 0.000 2.128 132 Y HA -0.257 4.292 4.550 -0.001 0.000 0.284 132 Y C 2.697 178.315 175.900 -0.469 0.000 1.154 132 Y CA 1.490 59.403 58.100 -0.311 0.000 1.149 132 Y CB -0.018 38.174 38.460 -0.446 0.000 0.976 132 Y HN 0.171 nan 8.280 nan 0.000 0.505 133 Q N -0.132 119.495 119.800 -0.288 0.000 2.124 133 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 133 Q C 1.589 177.510 176.000 -0.132 0.000 0.977 133 Q CA 1.446 57.090 55.803 -0.265 0.000 0.850 133 Q CB -0.103 28.555 28.738 -0.133 0.000 0.901 133 Q HN 0.497 nan 8.270 nan 0.000 0.429 134 D N 0.689 121.036 120.400 -0.087 0.000 2.144 134 D HA -0.106 4.534 4.640 0.000 0.000 0.200 134 D C 1.849 178.118 176.300 -0.052 0.000 0.978 134 D CA 0.905 54.871 54.000 -0.056 0.000 0.833 134 D CB -0.049 40.724 40.800 -0.045 0.000 0.961 134 D HN 0.266 nan 8.370 nan 0.000 0.470 135 I N 0.790 121.327 120.570 -0.055 0.000 2.286 135 I HA -0.214 3.956 4.170 0.000 0.000 0.248 135 I C 2.413 178.504 176.117 -0.044 0.000 1.115 135 I CA 0.655 61.934 61.300 -0.034 0.000 1.392 135 I CB -0.073 37.925 38.000 -0.004 0.000 1.065 135 I HN -0.045 nan 8.210 nan 0.000 0.418 136 I N 0.428 120.951 120.570 -0.079 0.000 2.179 136 I HA -0.279 3.891 4.170 0.000 0.000 0.242 136 I C 2.723 178.811 176.117 -0.048 0.000 1.088 136 I CA 1.407 62.662 61.300 -0.075 0.000 1.357 136 I CB -0.374 37.550 38.000 -0.125 0.000 1.051 136 I HN 0.168 nan 8.210 nan 0.000 0.409 137 R N 0.392 120.863 120.500 -0.047 0.000 2.081 137 R HA -0.184 4.156 4.340 0.000 0.000 0.235 137 R C 2.240 178.526 176.300 -0.022 0.000 1.131 137 R CA 1.303 57.386 56.100 -0.029 0.000 0.960 137 R CB -0.378 29.906 30.300 -0.026 0.000 0.856 137 R HN 0.396 nan 8.270 nan 0.000 0.436 138 E N 0.529 120.715 120.200 -0.024 0.000 2.070 138 E HA -0.205 4.145 4.350 0.000 0.000 0.197 138 E C 1.914 178.505 176.600 -0.016 0.000 1.004 138 E CA 1.610 57.999 56.400 -0.018 0.000 0.805 138 E CB 0.105 29.794 29.700 -0.019 0.000 0.744 138 E HN 0.110 nan 8.360 nan 0.000 0.451 139 V N 0.764 120.668 119.914 -0.018 0.000 2.515 139 V HA -0.209 3.911 4.120 0.000 0.000 0.250 139 V C 1.929 178.013 176.094 -0.016 0.000 1.058 139 V CA 1.699 63.990 62.300 -0.016 0.000 1.064 139 V CB -0.257 31.556 31.823 -0.017 0.000 0.675 139 V HN 0.182 nan 8.190 nan 0.000 0.461 140 K N -0.299 120.092 120.400 -0.016 0.000 2.418 140 K HA -0.034 4.286 4.320 0.000 0.000 0.195 140 K C 1.464 178.059 176.600 -0.008 0.000 1.035 140 K CA 0.777 57.056 56.287 -0.012 0.000 1.003 140 K CB 0.011 32.504 32.500 -0.010 0.000 0.793 140 K HN 0.503 nan 8.250 nan 0.000 0.494 141 D N 0.620 121.015 120.400 -0.008 0.000 2.197 141 D HA 0.014 4.654 4.640 0.000 0.000 0.212 141 D C 0.805 177.101 176.300 -0.006 0.000 0.963 141 D CA 0.629 54.626 54.000 -0.006 0.000 0.864 141 D CB 0.137 40.934 40.800 -0.006 0.000 1.009 141 D HN 0.139 nan 8.370 nan 0.000 0.479 142 A N 0.000 122.816 122.820 -0.007 0.000 2.254 142 A HA 0.000 4.320 4.320 0.000 0.000 0.244 142 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 142 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486