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 2p4m_1_F DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.009 0.000 1.140 5 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N -0.921 114.812 115.700 0.055 0.000 2.942 6 S HA 0.534 5.004 4.470 0.000 0.000 0.220 6 S C 1.795 176.418 174.600 0.039 0.000 0.945 6 S CA 1.444 59.666 58.200 0.036 0.000 0.851 6 S CB -0.176 nan 63.200 nan 0.000 0.820 6 S HN 1.633 nan 8.310 nan 0.000 0.624 7 V N 1.818 121.765 119.914 0.055 0.000 2.488 7 V HA 0.228 4.348 4.120 0.000 0.000 0.246 7 V C 0.448 176.536 176.094 -0.011 0.000 1.046 7 V CA 0.718 63.041 62.300 0.038 0.000 1.053 7 V CB -0.258 31.617 31.823 0.087 0.000 0.679 7 V HN 0.495 nan 8.190 nan 0.000 0.458 8 I N 0.699 121.287 120.570 0.030 0.000 2.339 8 I HA 0.560 4.730 4.170 0.000 0.000 0.290 8 I C 0.365 176.561 176.117 0.133 0.000 0.994 8 I CA -0.284 61.009 61.300 -0.011 0.000 1.191 8 I CB 1.324 39.294 38.000 -0.050 0.000 1.343 8 I HN 0.110 nan 8.210 nan 0.000 0.458 9 A N 4.264 127.117 122.820 0.055 0.000 2.272 9 A HA 0.378 4.698 4.320 0.000 0.000 0.275 9 A C 1.229 178.949 177.584 0.226 0.000 1.096 9 A CA -0.278 51.825 52.037 0.109 0.000 0.822 9 A CB 0.232 19.250 19.000 0.031 0.000 1.088 9 A HN 0.779 nan 8.150 nan 0.000 0.495 10 T N -0.063 114.603 114.554 0.186 0.000 2.867 10 T HA -0.034 4.316 4.350 0.000 0.000 0.268 10 T C 0.727 175.546 174.700 0.199 0.000 1.057 10 T CA 1.950 64.186 62.100 0.226 0.000 1.136 10 T CB -0.127 68.805 68.868 0.106 0.000 0.874 10 T HN 0.614 nan 8.240 nan 0.000 0.466 11 Q N 0.597 120.485 119.800 0.145 0.000 2.309 11 Q HA 0.478 4.818 4.340 0.000 0.000 0.270 11 Q C -1.241 174.845 176.000 0.143 0.000 1.023 11 Q CA -0.408 55.489 55.803 0.155 0.000 0.758 11 Q CB 0.800 29.604 28.738 0.110 0.000 1.247 11 Q HN 0.046 nan 8.270 nan 0.000 0.455 12 M N 2.012 121.762 119.600 0.249 0.000 2.602 12 M HA 0.544 5.024 4.480 0.000 0.000 0.312 12 M C -0.249 176.269 176.300 0.363 0.000 1.181 12 M CA -0.635 54.813 55.300 0.248 0.000 0.910 12 M CB 1.928 34.673 32.600 0.240 0.000 1.723 12 M HN 0.811 nan 8.290 nan 0.000 0.459 13 T N -0.724 113.971 114.554 0.235 0.000 2.949 13 T HA 0.885 5.235 4.350 0.000 0.000 0.287 13 T C -0.922 173.967 174.700 0.315 0.000 1.034 13 T CA -0.543 61.662 62.100 0.175 0.000 1.018 13 T CB 1.899 70.781 68.868 0.023 0.000 1.135 13 T HN 0.667 nan 8.240 nan 0.000 0.532 14 Y N -2.153 118.186 120.300 0.065 0.000 2.638 14 Y HA 0.778 5.328 4.550 0.000 0.000 0.335 14 Y C -1.272 174.565 175.900 -0.105 0.000 1.155 14 Y CA -1.440 56.647 58.100 -0.022 0.000 1.046 14 Y CB 1.529 39.953 38.460 -0.060 0.000 1.303 14 Y HN 0.636 nan 8.280 nan 0.000 0.460 15 K N 1.944 122.341 120.400 -0.004 0.000 2.324 15 K HA 0.695 5.015 4.320 0.000 0.000 0.253 15 K C -1.664 174.855 176.600 -0.134 0.000 0.932 15 K CA -1.119 55.082 56.287 -0.143 0.000 0.799 15 K CB 2.951 35.340 32.500 -0.184 0.000 1.154 15 K HN 0.584 nan 8.250 nan 0.000 0.425 16 V N 3.533 123.355 119.914 -0.152 0.000 2.417 16 V HA 0.332 4.452 4.120 0.000 0.000 0.291 16 V C -1.196 174.730 176.094 -0.279 0.000 1.024 16 V CA -0.851 61.446 62.300 -0.005 0.000 0.861 16 V CB 0.708 32.677 31.823 0.243 0.000 0.985 16 V HN 0.619 nan 8.190 nan 0.000 0.436 17 Y N 4.828 125.145 120.300 0.028 0.000 2.464 17 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 17 Y C 0.098 176.063 175.900 0.109 0.000 0.969 17 Y CA -0.384 57.745 58.100 0.050 0.000 1.270 17 Y CB 1.653 40.111 38.460 -0.003 0.000 1.103 17 Y HN 0.602 nan 8.280 nan 0.000 0.491 18 M N 4.078 123.823 119.600 0.242 0.000 2.311 18 M HA 0.672 5.152 4.480 0.000 0.000 0.325 18 M C -0.877 175.484 176.300 0.102 0.000 1.061 18 M CA -0.278 55.143 55.300 0.202 0.000 0.957 18 M CB 1.163 33.914 32.600 0.251 0.000 1.646 18 M HN 0.617 nan 8.290 nan 0.000 0.434 19 S N 2.969 118.653 115.700 -0.028 0.000 2.627 19 S HA 1.073 5.543 4.470 0.000 0.000 0.283 19 S C -0.508 173.799 174.600 -0.488 0.000 1.127 19 S CA -0.157 57.846 58.200 -0.328 0.000 0.863 19 S CB 2.146 65.296 63.200 -0.083 0.000 1.121 19 S HN 1.210 nan 8.310 nan 0.000 0.479 20 G N 0.278 108.510 108.800 -0.947 0.000 2.333 20 G HA2 0.507 4.467 3.960 0.000 0.000 0.288 20 G HA3 0.507 4.467 3.960 0.000 0.000 0.288 20 G C -1.104 173.567 174.900 -0.382 0.000 1.286 20 G CA -0.068 44.744 45.100 -0.481 0.000 0.865 20 G HN 1.597 nan 8.290 nan 0.000 0.506 21 T N -2.405 112.257 114.554 0.180 0.000 2.893 21 T HA 0.717 5.067 4.350 0.000 0.000 0.293 21 T C -1.087 173.883 174.700 0.451 0.000 1.027 21 T CA -0.799 61.512 62.100 0.351 0.000 0.988 21 T CB 2.085 71.108 68.868 0.257 0.000 1.043 21 T HN 1.167 nan 8.240 nan 0.000 0.461 22 V N 3.053 123.181 119.914 0.357 0.000 2.409 22 V HA 0.419 4.539 4.120 0.000 0.000 0.290 22 V C -0.025 176.170 176.094 0.168 0.000 1.017 22 V CA -0.975 61.385 62.300 0.100 0.000 0.841 22 V CB 0.876 32.264 31.823 -0.726 0.000 1.003 22 V HN 1.044 nan 8.190 nan 0.000 0.426 23 N N 3.920 122.749 118.700 0.216 0.000 2.693 23 N HA -0.229 4.511 4.740 0.000 0.000 0.249 23 N C 1.201 176.827 175.510 0.193 0.000 1.119 23 N CA 2.076 55.245 53.050 0.198 0.000 0.717 23 N CB -1.027 37.571 38.487 0.185 0.000 1.071 23 N HN 1.494 nan 8.380 nan 0.000 0.555 24 G N -1.667 107.257 108.800 0.207 0.000 2.234 24 G HA2 -0.358 3.602 3.960 0.000 0.000 0.235 24 G HA3 -0.358 3.602 3.960 0.000 0.000 0.235 24 G C -0.081 174.973 174.900 0.256 0.000 0.997 24 G CA 0.386 45.603 45.100 0.196 0.000 0.623 24 G HN 0.828 nan 8.290 nan 0.000 0.514 25 H N 0.303 119.514 119.070 0.236 0.000 3.017 25 H HA 0.496 5.052 4.556 0.000 0.000 0.276 25 H C 0.128 175.703 175.328 0.411 0.000 1.062 25 H CA -0.394 55.836 56.048 0.304 0.000 1.486 25 H CB -0.093 29.867 29.762 0.330 0.000 1.507 25 H HN 0.304 nan 8.280 nan 0.000 0.508 26 Y N 6.887 127.163 120.300 -0.040 0.000 2.346 26 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 26 Y C -1.105 174.883 175.900 0.147 0.000 1.178 26 Y CA -0.601 57.517 58.100 0.030 0.000 1.331 26 Y CB 0.191 38.624 38.460 -0.046 0.000 1.253 26 Y HN 0.601 nan 8.280 nan 0.000 0.529 27 F N 1.636 121.184 119.950 -0.669 0.000 2.645 27 F HA 0.719 5.246 4.527 0.000 0.000 0.310 27 F C -1.731 173.739 175.800 -0.549 0.000 1.102 27 F CA -1.205 56.565 58.000 -0.383 0.000 0.952 27 F CB 1.513 40.552 39.000 0.066 0.000 1.326 27 F HN 0.412 nan 8.300 nan 0.000 0.456 28 E N 1.498 121.658 120.200 -0.067 0.000 2.272 28 E HA 0.691 5.041 4.350 0.000 0.000 0.269 28 E C -1.678 175.065 176.600 0.237 0.000 0.877 28 E CA -1.192 55.210 56.400 0.003 0.000 0.755 28 E CB 3.202 32.917 29.700 0.025 0.000 1.192 28 E HN 0.548 nan 8.360 nan 0.000 0.422 29 V N 2.356 122.428 119.914 0.264 0.000 2.656 29 V HA 0.339 4.459 4.120 0.000 0.000 0.307 29 V C -0.633 175.577 176.094 0.192 0.000 1.051 29 V CA -0.766 61.701 62.300 0.279 0.000 0.893 29 V CB 2.059 34.123 31.823 0.401 0.000 0.999 29 V HN 0.639 nan 8.190 nan 0.000 0.426 30 E N 1.932 122.208 120.200 0.126 0.000 2.199 30 E HA 0.699 5.049 4.350 0.000 0.000 0.269 30 E C -0.280 176.314 176.600 -0.009 0.000 0.899 30 E CA -0.564 55.839 56.400 0.005 0.000 0.772 30 E CB 2.579 32.278 29.700 -0.002 0.000 1.155 30 E HN 0.863 nan 8.360 nan 0.000 0.408 31 G N 2.029 110.779 108.800 -0.083 0.000 2.591 31 G HA2 0.395 4.355 3.960 0.000 0.000 0.306 31 G HA3 0.395 4.355 3.960 0.000 0.000 0.306 31 G C -1.140 173.680 174.900 -0.133 0.000 1.334 31 G CA -0.502 44.577 45.100 -0.036 0.000 0.981 31 G HN 0.367 nan 8.290 nan 0.000 0.491 32 D N 0.537 120.849 120.400 -0.148 0.000 2.425 32 D HA 0.542 5.182 4.640 0.000 0.000 0.240 32 D C 0.182 176.264 176.300 -0.363 0.000 1.080 32 D CA -0.003 53.861 54.000 -0.226 0.000 0.836 32 D CB 2.041 42.749 40.800 -0.155 0.000 1.125 32 D HN 0.575 nan 8.370 nan 0.000 0.525 33 G N 1.138 109.510 108.800 -0.714 0.000 2.537 33 G HA2 0.765 4.725 3.960 0.000 0.000 0.308 33 G HA3 0.765 4.725 3.960 0.000 0.000 0.308 33 G C -0.856 173.563 174.900 -0.801 0.000 1.237 33 G CA -0.764 43.626 45.100 -1.184 0.000 0.968 33 G HN 0.418 nan 8.290 nan 0.000 0.481 34 K N -1.152 118.946 120.400 -0.503 0.000 2.575 34 K HA 0.831 5.151 4.320 0.000 0.000 0.279 34 K C -0.501 176.063 176.600 -0.059 0.000 0.969 34 K CA -0.716 55.485 56.287 -0.142 0.000 0.868 34 K CB 1.926 34.386 32.500 -0.067 0.000 1.457 34 K HN 1.543 nan 8.250 nan 0.000 0.426 35 G N 0.826 109.720 108.800 0.158 0.000 2.320 35 G HA2 0.290 4.250 3.960 0.000 0.000 0.296 35 G HA3 0.290 4.250 3.960 0.000 0.000 0.296 35 G C -1.936 173.270 174.900 0.509 0.000 1.306 35 G CA -1.120 44.130 45.100 0.249 0.000 0.836 35 G HN 0.396 nan 8.290 nan 0.000 0.517 36 K N 1.812 122.484 120.400 0.454 0.000 2.473 36 K HA 0.330 4.650 4.320 0.000 0.000 0.246 36 K C -1.828 174.960 176.600 0.315 0.000 1.011 36 K CA -1.786 54.708 56.287 0.344 0.000 0.984 36 K CB 2.932 35.572 32.500 0.233 0.000 1.250 36 K HN 0.168 nan 8.250 nan 0.000 0.454 37 P HA -0.181 nan 4.420 nan 0.000 0.219 37 P C 0.407 177.553 177.300 -0.256 0.000 1.146 37 P CA 1.309 64.246 63.100 -0.271 0.000 0.808 37 P CB 0.081 31.346 31.700 -0.726 0.000 0.779 38 Y N -0.223 120.109 120.300 0.054 0.000 2.490 38 Y HA 0.075 4.625 4.550 0.000 0.000 0.281 38 Y C 2.155 178.099 175.900 0.074 0.000 1.174 38 Y CA 0.342 58.476 58.100 0.057 0.000 1.295 38 Y CB -0.139 38.344 38.460 0.039 0.000 1.062 38 Y HN -0.061 nan 8.280 nan 0.000 0.522 39 E N -0.930 119.390 120.200 0.200 0.000 2.473 39 E HA 0.181 4.531 4.350 0.000 0.000 0.204 39 E C 1.629 178.307 176.600 0.130 0.000 0.994 39 E CA 0.657 57.149 56.400 0.154 0.000 0.945 39 E CB 0.493 30.282 29.700 0.149 0.000 0.990 39 E HN 0.343 nan 8.360 nan 0.000 0.493 40 G N 2.299 111.186 108.800 0.146 0.000 2.176 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 40 G C -0.192 174.801 174.900 0.154 0.000 1.024 40 G CA 0.526 45.711 45.100 0.141 0.000 0.755 40 G HN 0.259 nan 8.290 nan 0.000 0.507 41 E N 0.020 120.333 120.200 0.188 0.000 2.171 41 E HA 0.593 4.943 4.350 0.000 0.000 0.271 41 E C 0.221 176.919 176.600 0.164 0.000 0.916 41 E CA -0.594 55.896 56.400 0.151 0.000 0.774 41 E CB 1.100 30.875 29.700 0.126 0.000 1.128 41 E HN 0.664 nan 8.360 nan 0.000 0.403 42 Q N 0.899 120.752 119.800 0.088 0.000 2.435 42 Q HA 0.625 4.965 4.340 0.000 0.000 0.282 42 Q C -1.304 174.712 176.000 0.026 0.000 1.020 42 Q CA -0.982 54.822 55.803 0.002 0.000 0.820 42 Q CB 2.328 30.964 28.738 -0.169 0.000 1.436 42 Q HN 0.373 nan 8.270 nan 0.000 0.395 43 T N 0.323 114.874 114.554 -0.004 0.000 2.909 43 T HA 0.652 5.002 4.350 0.000 0.000 0.299 43 T C -1.934 172.737 174.700 -0.048 0.000 1.073 43 T CA -0.544 61.560 62.100 0.007 0.000 0.999 43 T CB 2.022 70.889 68.868 -0.001 0.000 1.098 43 T HN 0.581 nan 8.240 nan 0.000 0.477 44 V N 4.265 124.182 119.914 0.005 0.000 2.841 44 V HA 0.699 4.819 4.120 0.000 0.000 0.310 44 V C -1.469 174.622 176.094 -0.005 0.000 1.090 44 V CA -0.778 61.498 62.300 -0.040 0.000 0.930 44 V CB 2.171 34.054 31.823 0.100 0.000 1.014 44 V HN 0.942 nan 8.190 nan 0.000 0.425 45 K N 6.539 126.909 120.400 -0.051 0.000 2.307 45 K HA 0.637 4.957 4.320 0.000 0.000 0.263 45 K C -1.421 175.164 176.600 -0.025 0.000 0.973 45 K CA -0.666 55.595 56.287 -0.043 0.000 0.846 45 K CB 1.574 34.034 32.500 -0.067 0.000 1.100 45 K HN 0.359 nan 8.250 nan 0.000 0.438 46 L N 2.022 123.230 121.223 -0.024 0.000 2.334 46 L HA 0.528 4.868 4.340 0.000 0.000 0.272 46 L C 0.121 176.952 176.870 -0.065 0.000 1.020 46 L CA -0.463 54.382 54.840 0.008 0.000 0.812 46 L CB 1.571 43.703 42.059 0.121 0.000 1.264 46 L HN 0.618 nan 8.230 nan 0.000 0.439 47 T N 1.166 115.718 114.554 -0.002 0.000 2.879 47 T HA 0.413 4.763 4.350 0.000 0.000 0.290 47 T C -0.213 174.522 174.700 0.059 0.000 0.993 47 T CA -0.423 61.671 62.100 -0.010 0.000 0.975 47 T CB 2.044 70.910 68.868 -0.003 0.000 0.981 47 T HN 0.189 nan 8.240 nan 0.000 0.439 48 V N 4.504 124.447 119.914 0.048 0.000 2.415 48 V HA 0.144 4.264 4.120 0.000 0.000 0.267 48 V C 1.695 177.848 176.094 0.099 0.000 1.042 48 V CA 0.285 62.655 62.300 0.116 0.000 1.000 48 V CB 0.189 32.068 31.823 0.093 0.000 1.015 48 V HN 1.169 nan 8.190 nan 0.000 0.478 49 T N 1.426 116.055 114.554 0.125 0.000 3.037 49 T HA 0.219 4.569 4.350 0.000 0.000 0.251 49 T C 0.484 175.251 174.700 0.112 0.000 1.079 49 T CA 0.039 62.203 62.100 0.106 0.000 1.067 49 T CB 0.412 69.349 68.868 0.115 0.000 0.948 49 T HN 0.484 nan 8.240 nan 0.000 0.496 50 K N -0.492 119.986 120.400 0.130 0.000 2.542 50 K HA 0.488 4.808 4.320 0.000 0.000 0.259 50 K C 0.284 176.975 176.600 0.152 0.000 0.932 50 K CA -0.053 56.313 56.287 0.131 0.000 0.820 50 K CB 1.403 33.990 32.500 0.144 0.000 1.345 50 K HN 0.152 nan 8.250 nan 0.000 0.432 51 G N 1.310 110.204 108.800 0.156 0.000 2.176 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 51 G C 0.285 175.354 174.900 0.281 0.000 0.979 51 G CA -0.030 45.193 45.100 0.205 0.000 0.641 51 G HN 0.866 nan 8.290 nan 0.000 0.530 52 G N 0.568 109.466 108.800 0.163 0.000 2.476 52 G HA2 0.656 4.616 3.960 0.000 0.000 0.269 52 G HA3 0.656 4.616 3.960 0.000 0.000 0.269 52 G C -1.145 173.797 174.900 0.070 0.000 1.195 52 G CA -0.289 44.866 45.100 0.091 0.000 0.843 52 G HN 0.342 nan 8.290 nan 0.000 0.545 53 P HA 0.235 nan 4.420 nan 0.000 0.275 53 P C -0.174 177.057 177.300 -0.116 0.000 1.228 53 P CA -0.401 62.677 63.100 -0.036 0.000 0.786 53 P CB 1.206 32.882 31.700 -0.039 0.000 0.927 54 L N 4.620 125.686 121.223 -0.262 0.000 2.410 54 L HA 0.142 4.482 4.340 0.000 0.000 0.273 54 L C -1.159 175.317 176.870 -0.656 0.000 1.152 54 L CA -1.433 53.026 54.840 -0.635 0.000 0.855 54 L CB 0.359 41.752 42.059 -1.110 0.000 1.129 54 L HN 0.309 nan 8.230 nan 0.000 0.463 55 P HA 0.054 nan 4.420 nan 0.000 0.255 55 P C -0.726 176.427 177.300 -0.245 0.000 1.357 55 P CA 0.280 63.161 63.100 -0.364 0.000 0.839 55 P CB -0.257 31.268 31.700 -0.292 0.000 1.356 56 F N -2.486 117.284 119.950 -0.299 0.000 2.629 56 F HA 0.805 5.332 4.527 0.000 0.000 0.316 56 F C -0.473 175.127 175.800 -0.334 0.000 1.081 56 F CA -2.479 55.317 58.000 -0.340 0.000 0.954 56 F CB 0.368 39.110 39.000 -0.430 0.000 1.337 56 F HN -0.217 nan 8.300 nan 0.000 0.474 57 A N 2.624 125.379 122.820 -0.109 0.000 2.548 57 A HA 0.001 4.321 4.320 0.000 0.000 0.247 57 A C 0.803 178.321 177.584 -0.109 0.000 1.067 57 A CA -0.108 51.812 52.037 -0.195 0.000 0.757 57 A CB -0.342 18.538 19.000 -0.200 0.000 0.996 57 A HN 1.096 nan 8.150 nan 0.000 0.504 58 W N 2.755 123.824 121.300 -0.386 0.000 2.350 58 W HA -0.175 4.485 4.660 0.000 0.000 0.289 58 W C 0.395 176.880 176.519 -0.057 0.000 1.215 58 W CA 1.915 59.110 57.345 -0.249 0.000 1.236 58 W CB -0.094 29.193 29.460 -0.288 0.000 1.130 58 W HN 0.845 nan 8.180 nan 0.000 0.541 59 D N 1.301 121.646 120.400 -0.092 0.000 2.203 59 D HA -0.254 4.386 4.640 0.000 0.000 0.199 59 D C 2.021 178.454 176.300 0.223 0.000 0.997 59 D CA 2.297 56.294 54.000 -0.004 0.000 0.863 59 D CB -0.674 39.990 40.800 -0.226 0.000 0.928 59 D HN 0.517 nan 8.370 nan 0.000 0.458 60 I N -2.413 118.221 120.570 0.107 0.000 2.614 60 I HA -0.109 4.061 4.170 0.000 0.000 0.258 60 I C 1.831 177.988 176.117 0.068 0.000 1.189 60 I CA 0.931 62.436 61.300 0.341 0.000 1.462 60 I CB -0.211 37.924 38.000 0.224 0.000 1.092 60 I HN -0.087 nan 8.210 nan 0.000 0.442 61 L N 1.018 121.996 121.223 -0.410 0.000 2.463 61 L HA 0.059 4.399 4.340 0.000 0.000 0.219 61 L C 2.783 179.371 176.870 -0.470 0.000 1.088 61 L CA 0.781 55.220 54.840 -0.669 0.000 0.849 61 L CB -0.262 41.092 42.059 -1.175 0.000 1.012 61 L HN 0.369 nan 8.230 nan 0.000 0.468 62 S N 0.679 116.155 115.700 -0.373 0.000 2.382 62 S HA -0.060 4.410 4.470 0.000 0.000 0.228 62 S C -0.723 173.953 174.600 0.126 0.000 1.027 62 S CA 0.769 58.984 58.200 0.024 0.000 0.991 62 S CB -1.699 61.686 63.200 0.308 0.000 0.823 62 S HN 0.239 nan 8.310 nan 0.000 0.469 63 P HA 0.133 nan 4.420 nan 0.000 0.245 63 P C 0.787 178.146 177.300 0.098 0.000 1.212 63 P CA 0.516 63.637 63.100 0.035 0.000 0.774 63 P CB -0.029 31.655 31.700 -0.027 0.000 0.999 64 Q N -1.671 118.236 119.800 0.178 0.000 2.408 64 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 64 Q C 0.833 177.037 176.000 0.340 0.000 0.919 64 Q CA 0.327 56.339 55.803 0.348 0.000 0.932 64 Q CB -0.787 28.171 28.738 0.366 0.000 1.058 64 Q HN 0.265 nan 8.270 nan 0.000 0.517 70 I N 1.473 122.053 120.570 0.017 0.000 2.394 70 I HA 0.049 4.219 4.170 0.000 0.000 0.251 70 I C -0.918 175.166 176.117 -0.055 0.000 1.136 70 I CA 0.472 61.763 61.300 -0.015 0.000 1.425 70 I CB -2.633 35.324 38.000 -0.072 0.000 1.079 70 I HN 0.343 nan 8.210 nan 0.000 0.425 71 P HA -0.171 nan 4.420 nan 0.000 0.220 71 P C 0.767 177.861 177.300 -0.345 0.000 1.144 71 P CA 1.242 64.149 63.100 -0.322 0.000 0.800 71 P CB -0.253 30.965 31.700 -0.803 0.000 0.772 72 F N -0.344 119.546 119.950 -0.100 0.000 2.752 72 F HA 0.216 4.743 4.527 0.000 0.000 0.332 72 F C 0.468 176.260 175.800 -0.012 0.000 1.188 72 F CA 0.106 58.090 58.000 -0.026 0.000 1.296 72 F CB -0.731 38.296 39.000 0.045 0.000 1.526 72 F HN -0.315 nan 8.300 nan 0.000 0.576 73 T N 0.315 114.919 114.554 0.083 0.000 2.841 73 T HA 0.188 4.538 4.350 0.000 0.000 0.285 73 T C -0.347 174.423 174.700 0.117 0.000 0.991 73 T CA -0.964 61.193 62.100 0.095 0.000 0.966 73 T CB 1.687 70.626 68.868 0.118 0.000 0.962 73 T HN 0.147 nan 8.240 nan 0.000 0.438 74 K N 3.325 123.761 120.400 0.061 0.000 2.338 74 K HA 0.207 4.527 4.320 0.000 0.000 0.290 74 K C -1.243 175.359 176.600 0.004 0.000 1.069 74 K CA -0.161 56.167 56.287 0.069 0.000 0.941 74 K CB 0.184 32.715 32.500 0.051 0.000 1.023 74 K HN 0.542 nan 8.250 nan 0.000 0.477 75 Y N 4.999 125.302 120.300 0.005 0.000 2.331 75 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 75 Y C -1.779 174.127 175.900 0.010 0.000 0.992 75 Y CA -2.195 55.897 58.100 -0.014 0.000 1.121 75 Y CB 1.217 39.647 38.460 -0.050 0.000 1.184 75 Y HN 0.640 nan 8.280 nan 0.000 0.469 76 P HA 0.065 nan 4.420 nan 0.000 0.270 76 P C 0.456 177.812 177.300 0.093 0.000 1.223 76 P CA -0.105 63.037 63.100 0.071 0.000 0.785 76 P CB 0.875 32.593 31.700 0.029 0.000 0.923 77 E N 0.827 121.068 120.200 0.067 0.000 2.118 77 E HA -0.217 4.133 4.350 0.000 0.000 0.195 77 E C 0.950 177.576 176.600 0.044 0.000 0.992 77 E CA 1.535 57.968 56.400 0.055 0.000 0.804 77 E CB -0.154 29.568 29.700 0.037 0.000 0.741 77 E HN 0.614 nan 8.360 nan 0.000 0.458 78 D N 0.005 120.429 120.400 0.040 0.000 2.349 78 D HA -0.040 4.600 4.640 0.000 0.000 0.224 78 D C 0.482 176.799 176.300 0.030 0.000 1.029 78 D CA 0.295 54.314 54.000 0.031 0.000 0.879 78 D CB -0.126 40.691 40.800 0.029 0.000 0.906 78 D HN 0.136 nan 8.370 nan 0.000 0.528 79 I N 0.979 121.574 120.570 0.042 0.000 2.355 79 I HA 0.277 4.447 4.170 0.000 0.000 0.288 79 I C -2.462 173.672 176.117 0.028 0.000 0.999 79 I CA -2.527 58.788 61.300 0.025 0.000 1.163 79 I CB 1.869 39.871 38.000 0.003 0.000 1.316 79 I HN -0.396 nan 8.210 nan 0.000 0.454 80 P HA -0.041 nan 4.420 nan 0.000 0.264 80 P C -0.653 176.462 177.300 -0.308 0.000 1.193 80 P CA -0.009 63.026 63.100 -0.109 0.000 0.763 80 P CB 0.456 32.119 31.700 -0.062 0.000 0.810 81 D N 2.632 122.781 120.400 -0.418 0.000 2.441 81 D HA 0.003 4.643 4.640 0.000 0.000 0.221 81 D C 0.824 176.841 176.300 -0.473 0.000 1.156 81 D CA -0.309 53.205 54.000 -0.809 0.000 0.896 81 D CB -0.038 40.414 40.800 -0.581 0.000 1.028 81 D HN 0.344 nan 8.370 nan 0.000 0.509 82 Y N 3.494 123.467 120.300 -0.545 0.000 2.114 82 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 82 Y C 1.792 177.469 175.900 -0.372 0.000 1.165 82 Y CA 1.733 59.620 58.100 -0.356 0.000 1.148 82 Y CB 0.018 38.300 38.460 -0.297 0.000 0.972 82 Y HN 0.272 nan 8.280 nan 0.000 0.504 83 V N 0.480 120.163 119.914 -0.386 0.000 2.379 83 V HA -0.253 3.867 4.120 0.000 0.000 0.245 83 V C 2.250 178.195 176.094 -0.249 0.000 1.044 83 V CA 2.120 64.090 62.300 -0.550 0.000 1.036 83 V CB -0.468 30.914 31.823 -0.734 0.000 0.664 83 V HN 0.333 nan 8.190 nan 0.000 0.453 84 K N -0.391 119.900 120.400 -0.181 0.000 2.097 84 K HA -0.204 4.116 4.320 0.000 0.000 0.206 84 K C 2.222 178.858 176.600 0.060 0.000 1.049 84 K CA 1.419 57.707 56.287 0.002 0.000 0.933 84 K CB -0.184 32.247 32.500 -0.115 0.000 0.717 84 K HN 0.523 nan 8.250 nan 0.000 0.442 85 Q N 0.279 120.016 119.800 -0.105 0.000 2.170 85 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 85 Q C 2.135 178.059 176.000 -0.127 0.000 0.976 85 Q CA 1.691 57.427 55.803 -0.112 0.000 0.858 85 Q CB -0.071 28.552 28.738 -0.191 0.000 0.907 85 Q HN 0.345 nan 8.270 nan 0.000 0.433 86 S N -0.346 115.213 115.700 -0.236 0.000 2.447 86 S HA -0.077 4.393 4.470 0.000 0.000 0.233 86 S C 0.485 174.924 174.600 -0.268 0.000 1.006 86 S CA 0.172 58.177 58.200 -0.325 0.000 0.957 86 S CB -0.222 62.697 63.200 -0.468 0.000 0.773 86 S HN 0.110 nan 8.310 nan 0.000 0.507 87 F N 2.275 122.241 119.950 0.026 0.000 2.382 87 F HA 0.419 4.946 4.527 0.000 0.000 0.331 87 F C -1.372 174.456 175.800 0.046 0.000 1.121 87 F CA -2.312 55.741 58.000 0.088 0.000 1.183 87 F CB 0.556 39.652 39.000 0.160 0.000 1.207 87 F HN -0.063 nan 8.300 nan 0.000 0.555 88 P HA -0.046 nan 4.420 nan 0.000 0.225 88 P C 0.896 178.333 177.300 0.227 0.000 1.156 88 P CA 0.884 64.170 63.100 0.311 0.000 0.787 88 P CB 0.209 32.014 31.700 0.175 0.000 0.802 89 E N 0.087 120.329 120.200 0.070 0.000 2.086 89 E HA 0.041 4.391 4.350 0.000 0.000 0.200 89 E C 1.384 177.939 176.600 -0.074 0.000 1.012 89 E CA 1.748 58.147 56.400 -0.001 0.000 0.812 89 E CB -0.834 28.841 29.700 -0.041 0.000 0.743 89 E HN 0.285 nan 8.360 nan 0.000 0.453 90 G N -1.001 107.591 108.800 -0.347 0.000 2.526 90 G HA2 0.055 4.015 3.960 0.000 0.000 0.250 90 G HA3 0.055 4.015 3.960 0.000 0.000 0.250 90 G C -0.741 173.974 174.900 -0.307 0.000 1.289 90 G CA -0.555 44.148 45.100 -0.661 0.000 0.947 90 G HN 0.458 nan 8.290 nan 0.000 0.517 91 F N -1.792 117.945 119.950 -0.355 0.000 2.711 91 F HA 0.901 5.428 4.527 0.000 0.000 0.313 91 F C -0.083 175.714 175.800 -0.006 0.000 1.141 91 F CA -0.203 57.713 58.000 -0.140 0.000 0.941 91 F CB 1.359 40.300 39.000 -0.099 0.000 1.349 91 F HN 1.378 nan 8.300 nan 0.000 0.464 92 T N -0.705 113.840 114.554 -0.016 0.000 2.924 92 T HA 0.732 5.082 4.350 0.000 0.000 0.291 92 T C -1.393 173.402 174.700 0.159 0.000 1.045 92 T CA -0.589 61.411 62.100 -0.165 0.000 1.015 92 T CB 2.048 70.848 68.868 -0.113 0.000 1.103 92 T HN 1.210 nan 8.240 nan 0.000 0.496 93 W N 0.317 121.586 121.300 -0.051 0.000 2.936 93 W HA 0.766 5.426 4.660 0.000 0.000 0.338 93 W C -1.420 175.010 176.519 -0.150 0.000 1.121 93 W CA -1.003 56.296 57.345 -0.076 0.000 1.209 93 W CB 1.020 30.434 29.460 -0.077 0.000 1.420 93 W HN 0.723 nan 8.180 nan 0.000 0.516 94 E N 2.331 122.613 120.200 0.136 0.000 2.210 94 E HA 0.447 4.797 4.350 0.000 0.000 0.266 94 E C -1.068 175.565 176.600 0.055 0.000 0.883 94 E CA -0.957 55.466 56.400 0.038 0.000 0.761 94 E CB 3.270 32.940 29.700 -0.051 0.000 1.156 94 E HN 0.360 nan 8.360 nan 0.000 0.412 95 R N 3.511 124.053 120.500 0.070 0.000 2.621 95 R HA 0.515 4.855 4.340 0.000 0.000 0.292 95 R C -1.299 174.899 176.300 -0.170 0.000 0.969 95 R CA -0.540 55.515 56.100 -0.074 0.000 0.887 95 R CB 1.010 31.279 30.300 -0.052 0.000 1.180 95 R HN 0.513 nan 8.270 nan 0.000 0.450 96 I N 4.967 125.402 120.570 -0.225 0.000 2.377 96 I HA 0.349 4.519 4.170 0.000 0.000 0.293 96 I C -0.295 175.632 176.117 -0.315 0.000 0.987 96 I CA -0.639 60.527 61.300 -0.224 0.000 1.185 96 I CB 1.975 39.880 38.000 -0.158 0.000 1.341 96 I HN 0.476 nan 8.210 nan 0.000 0.455 97 M N 6.089 125.503 119.600 -0.311 0.000 2.078 97 M HA 0.373 4.853 4.480 0.000 0.000 0.320 97 M C -0.877 175.276 176.300 -0.246 0.000 0.969 97 M CA -0.404 54.673 55.300 -0.372 0.000 0.929 97 M CB 1.181 33.532 32.600 -0.414 0.000 1.504 97 M HN 0.398 nan 8.290 nan 0.000 0.419 98 N N 3.745 122.310 118.700 -0.226 0.000 2.546 98 N HA 0.376 5.116 4.740 0.000 0.000 0.238 98 N C -1.265 174.153 175.510 -0.153 0.000 0.984 98 N CA -0.085 52.892 53.050 -0.122 0.000 0.935 98 N CB 0.840 39.291 38.487 -0.060 0.000 1.122 98 N HN 0.423 nan 8.380 nan 0.000 0.510 99 F N 0.925 120.863 119.950 -0.019 0.000 2.410 99 F HA 0.083 4.610 4.527 0.000 0.000 0.334 99 F C 2.168 177.951 175.800 -0.028 0.000 1.134 99 F CA -0.501 57.463 58.000 -0.060 0.000 1.227 99 F CB 1.065 40.055 39.000 -0.018 0.000 1.194 99 F HN 0.463 nan 8.300 nan 0.000 0.571 100 E N -0.162 120.125 120.200 0.144 0.000 2.274 100 E HA -0.179 4.171 4.350 0.000 0.000 0.194 100 E C 0.547 177.265 176.600 0.196 0.000 0.996 100 E CA 1.273 57.760 56.400 0.145 0.000 0.840 100 E CB -0.379 29.394 29.700 0.122 0.000 0.772 100 E HN 0.675 nan 8.360 nan 0.000 0.491 101 D N -0.145 120.435 120.400 0.301 0.000 2.336 101 D HA 0.118 4.758 4.640 0.000 0.000 0.228 101 D C 1.231 177.607 176.300 0.127 0.000 1.120 101 D CA 0.383 54.515 54.000 0.220 0.000 0.839 101 D CB 0.472 41.423 40.800 0.252 0.000 0.932 101 D HN 0.349 nan 8.370 nan 0.000 0.509 102 G N -0.620 108.245 108.800 0.109 0.000 2.194 102 G HA2 -0.152 3.808 3.960 0.000 0.000 0.236 102 G HA3 -0.152 3.808 3.960 0.000 0.000 0.236 102 G C 0.513 175.399 174.900 -0.024 0.000 0.987 102 G CA -0.027 45.097 45.100 0.040 0.000 0.635 102 G HN 0.806 nan 8.290 nan 0.000 0.520 103 A N -0.128 122.652 122.820 -0.067 0.000 2.477 103 A HA 0.653 4.973 4.320 0.000 0.000 0.246 103 A C 0.258 177.770 177.584 -0.121 0.000 1.078 103 A CA 0.703 52.525 52.037 -0.359 0.000 0.770 103 A CB 0.951 19.329 19.000 -1.036 0.000 1.011 103 A HN 1.230 nan 8.150 nan 0.000 0.494 104 V N 2.018 121.816 119.914 -0.194 0.000 2.638 104 V HA 0.388 4.508 4.120 0.000 0.000 0.306 104 V C -0.391 175.656 176.094 -0.078 0.000 1.052 104 V CA -0.574 61.684 62.300 -0.070 0.000 0.885 104 V CB 1.466 33.246 31.823 -0.073 0.000 0.999 104 V HN 1.063 nan 8.190 nan 0.000 0.424 105 C N 2.920 122.193 119.300 -0.045 0.000 2.456 105 C HA 0.858 5.318 4.460 0.000 0.000 0.325 105 C C 0.427 175.266 174.990 -0.252 0.000 1.217 105 C CA -0.656 58.255 59.018 -0.178 0.000 1.687 105 C CB 1.574 29.218 27.740 -0.161 0.000 2.270 105 C HN 0.958 nan 8.230 nan 0.000 0.499 106 T N -0.159 114.206 114.554 -0.314 0.000 2.812 106 T HA 0.758 5.108 4.350 0.000 0.000 0.282 106 T C -0.890 173.634 174.700 -0.293 0.000 0.990 106 T CA -0.477 61.474 62.100 -0.248 0.000 0.960 106 T CB 1.033 69.801 68.868 -0.166 0.000 0.948 106 T HN 0.482 nan 8.240 nan 0.000 0.438 107 V N 2.583 122.384 119.914 -0.190 0.000 2.656 107 V HA 0.833 4.953 4.120 0.000 0.000 0.307 107 V C -0.041 175.977 176.094 -0.127 0.000 1.051 107 V CA -0.922 61.314 62.300 -0.106 0.000 0.893 107 V CB 1.809 33.698 31.823 0.109 0.000 0.999 107 V HN 1.210 nan 8.190 nan 0.000 0.426 108 S N 2.858 118.414 115.700 -0.239 0.000 2.526 108 S HA 0.757 5.227 4.470 0.000 0.000 0.293 108 S C -0.949 173.287 174.600 -0.606 0.000 1.092 108 S CA -0.782 57.190 58.200 -0.381 0.000 0.980 108 S CB 1.877 64.942 63.200 -0.225 0.000 1.048 108 S HN 0.914 nan 8.310 nan 0.000 0.483 109 N N 0.963 119.106 118.700 -0.929 0.000 2.238 109 N HA 0.400 5.140 4.740 0.000 0.000 0.302 109 N C -2.108 173.046 175.510 -0.592 0.000 1.072 109 N CA -0.522 51.955 53.050 -0.955 0.000 0.792 109 N CB 2.105 39.418 38.487 -1.957 0.000 1.425 109 N HN 0.739 nan 8.380 nan 0.000 0.478 110 D N 1.839 122.050 120.400 -0.315 0.000 2.391 110 D HA 0.300 4.940 4.640 0.000 0.000 0.245 110 D C -1.226 175.020 176.300 -0.090 0.000 1.069 110 D CA -0.294 53.585 54.000 -0.202 0.000 0.831 110 D CB 1.467 42.228 40.800 -0.064 0.000 1.204 110 D HN 0.444 nan 8.370 nan 0.000 0.503 111 S N 1.704 117.271 115.700 -0.222 0.000 2.530 111 S HA 0.472 4.942 4.470 0.000 0.000 0.322 111 S C -0.316 174.444 174.600 0.266 0.000 1.085 111 S CA -0.708 57.529 58.200 0.060 0.000 1.096 111 S CB 1.330 64.357 63.200 -0.289 0.000 0.988 111 S HN 0.544 nan 8.310 nan 0.000 0.466 112 S N 2.812 118.783 115.700 0.452 0.000 2.634 112 S HA 0.807 5.277 4.470 0.000 0.000 0.296 112 S C -0.740 174.217 174.600 0.594 0.000 1.104 112 S CA -0.845 57.650 58.200 0.491 0.000 0.920 112 S CB 1.342 64.716 63.200 0.290 0.000 1.111 112 S HN 0.654 nan 8.310 nan 0.000 0.493 113 I N 0.656 121.516 120.570 0.484 0.000 2.509 113 I HA 0.495 4.665 4.170 0.000 0.000 0.293 113 I C -1.115 175.058 176.117 0.094 0.000 1.020 113 I CA -0.580 60.844 61.300 0.205 0.000 1.088 113 I CB 1.899 39.946 38.000 0.078 0.000 1.267 113 I HN 0.897 nan 8.210 nan 0.000 0.430 114 Q N 6.083 125.878 119.800 -0.008 0.000 2.695 114 Q HA 0.424 4.764 4.340 0.000 0.000 0.246 114 Q C 0.223 176.190 176.000 -0.055 0.000 0.961 114 Q CA 0.273 56.075 55.803 -0.000 0.000 0.708 114 Q CB 1.191 29.950 28.738 0.035 0.000 1.282 114 Q HN 1.044 nan 8.270 nan 0.000 0.482 115 G N 3.703 112.465 108.800 -0.063 0.000 2.675 115 G HA2 -0.434 3.526 3.960 0.000 0.000 0.312 115 G HA3 -0.434 3.526 3.960 0.000 0.000 0.312 115 G C 0.537 175.350 174.900 -0.145 0.000 1.186 115 G CA 0.493 45.547 45.100 -0.077 0.000 0.965 115 G HN 0.630 nan 8.290 nan 0.000 0.548 116 N N 0.613 119.238 118.700 -0.125 0.000 2.280 116 N HA 0.188 4.928 4.740 0.000 0.000 0.192 116 N C -0.280 175.117 175.510 -0.187 0.000 1.109 116 N CA 0.742 53.706 53.050 -0.142 0.000 0.855 116 N CB 0.060 38.509 38.487 -0.064 0.000 0.974 116 N HN 0.620 nan 8.380 nan 0.000 0.482 117 C N 0.787 119.956 119.300 -0.218 0.000 2.482 117 C HA 0.569 5.029 4.460 0.000 0.000 0.317 117 C C -0.780 174.072 174.990 -0.230 0.000 1.197 117 C CA -0.848 58.077 59.018 -0.154 0.000 1.432 117 C CB -0.280 27.436 27.740 -0.039 0.000 2.062 117 C HN 0.106 nan 8.230 nan 0.000 0.471 118 F N 2.977 122.938 119.950 0.019 0.000 2.379 118 F HA 0.518 5.045 4.527 0.000 0.000 0.332 118 F C 1.029 176.724 175.800 -0.175 0.000 1.096 118 F CA 0.030 57.984 58.000 -0.078 0.000 1.105 118 F CB 1.472 40.382 39.000 -0.151 0.000 1.189 118 F HN 0.445 nan 8.300 nan 0.000 0.515 119 T N 2.560 117.173 114.554 0.098 0.000 2.812 119 T HA 0.430 4.780 4.350 0.000 0.000 0.282 119 T C -1.430 173.306 174.700 0.061 0.000 0.990 119 T CA -0.516 61.595 62.100 0.017 0.000 0.960 119 T CB 0.357 69.316 68.868 0.152 0.000 0.948 119 T HN 0.134 nan 8.240 nan 0.000 0.438 120 Y N 1.928 122.296 120.300 0.113 0.000 2.328 120 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 120 Y C 0.368 176.239 175.900 -0.048 0.000 0.966 120 Y CA -1.422 56.709 58.100 0.052 0.000 1.136 120 Y CB 0.523 39.040 38.460 0.094 0.000 1.170 120 Y HN 0.659 nan 8.280 nan 0.000 0.470 121 H N 1.517 120.725 119.070 0.231 0.000 2.504 121 H HA 0.676 5.232 4.556 0.000 0.000 0.322 121 H C -0.921 174.420 175.328 0.020 0.000 1.055 121 H CA -0.662 55.478 56.048 0.154 0.000 1.231 121 H CB 1.204 31.015 29.762 0.081 0.000 1.417 121 H HN 0.398 nan 8.280 nan 0.000 0.472 122 V N 4.544 124.545 119.914 0.144 0.000 2.588 122 V HA 0.320 4.440 4.120 0.000 0.000 0.304 122 V C -0.413 175.718 176.094 0.062 0.000 1.042 122 V CA -1.023 61.294 62.300 0.028 0.000 0.877 122 V CB 1.708 33.585 31.823 0.090 0.000 0.996 122 V HN 0.646 nan 8.190 nan 0.000 0.425 123 K N 4.057 124.458 120.400 0.002 0.000 2.274 123 K HA 0.548 4.868 4.320 0.000 0.000 0.262 123 K C -1.320 175.333 176.600 0.089 0.000 0.961 123 K CA -0.355 55.951 56.287 0.032 0.000 0.833 123 K CB 2.557 35.048 32.500 -0.016 0.000 1.102 123 K HN 0.594 nan 8.250 nan 0.000 0.436 124 F N 1.154 121.097 119.950 -0.013 0.000 2.482 124 F HA 0.290 4.817 4.527 0.000 0.000 0.331 124 F C -0.274 175.565 175.800 0.064 0.000 1.115 124 F CA -0.428 57.613 58.000 0.067 0.000 0.955 124 F CB 1.767 40.902 39.000 0.224 0.000 1.136 124 F HN 0.356 nan 8.300 nan 0.000 0.452 125 S N 4.275 119.761 115.700 -0.357 0.000 2.789 125 S HA 0.737 5.207 4.470 0.000 0.000 0.286 125 S C -0.670 173.762 174.600 -0.280 0.000 1.153 125 S CA -0.288 57.819 58.200 -0.155 0.000 1.084 125 S CB 0.528 63.670 63.200 -0.097 0.000 1.036 125 S HN 1.079 nan 8.310 nan 0.000 0.484 126 G N 3.655 112.466 108.800 0.018 0.000 2.566 126 G HA2 0.729 4.689 3.960 0.000 0.000 0.311 126 G HA3 0.729 4.689 3.960 0.000 0.000 0.311 126 G C -1.259 173.800 174.900 0.266 0.000 1.322 126 G CA -0.717 44.501 45.100 0.197 0.000 0.969 126 G HN 0.959 nan 8.290 nan 0.000 0.490 127 L N -0.828 120.455 121.223 0.101 0.000 2.630 127 L HA 0.746 5.086 4.340 0.000 0.000 0.258 127 L C 0.082 176.870 176.870 -0.136 0.000 1.072 127 L CA -1.390 53.492 54.840 0.070 0.000 0.885 127 L CB 0.896 42.986 42.059 0.050 0.000 1.502 127 L HN 0.388 nan 8.230 nan 0.000 0.406 128 N N -1.109 117.566 118.700 -0.042 0.000 2.747 128 N HA -0.222 4.518 4.740 0.000 0.000 0.249 128 N C -1.009 174.411 175.510 -0.150 0.000 1.107 128 N CA 0.948 53.950 53.050 -0.079 0.000 0.707 128 N CB -1.650 36.783 38.487 -0.091 0.000 1.054 128 N HN 0.585 nan 8.380 nan 0.000 0.555 129 F N 0.941 120.888 119.950 -0.005 0.000 2.471 129 F HA 0.262 4.789 4.527 0.000 0.000 0.365 129 F C -1.383 174.400 175.800 -0.028 0.000 1.095 129 F CA -1.862 56.114 58.000 -0.040 0.000 1.174 129 F CB 0.432 39.378 39.000 -0.090 0.000 1.105 129 F HN -0.128 nan 8.300 nan 0.000 0.535 130 P HA -0.018 nan 4.420 nan 0.000 0.264 130 P C -1.810 175.523 177.300 0.055 0.000 1.193 130 P CA -0.885 62.255 63.100 0.066 0.000 0.763 130 P CB 0.280 32.002 31.700 0.038 0.000 0.810 131 P HA -0.212 nan 4.420 nan 0.000 0.217 131 P C 0.497 177.796 177.300 -0.001 0.000 1.151 131 P CA 1.706 64.822 63.100 0.026 0.000 0.849 131 P CB 0.022 31.737 31.700 0.026 0.000 0.787 132 N N -0.622 118.073 118.700 -0.008 0.000 2.268 132 N HA 0.088 4.828 4.740 0.000 0.000 0.204 132 N C 1.163 176.642 175.510 -0.052 0.000 1.124 132 N CA 0.243 53.277 53.050 -0.027 0.000 0.838 132 N CB 0.055 38.531 38.487 -0.018 0.000 0.994 132 N HN 0.139 nan 8.380 nan 0.000 0.489 133 G N 1.371 110.137 108.800 -0.057 0.000 2.616 133 G HA2 0.209 4.169 3.960 0.000 0.000 0.268 133 G HA3 0.209 4.169 3.960 0.000 0.000 0.268 133 G C -1.477 173.308 174.900 -0.192 0.000 1.213 133 G CA -0.846 44.183 45.100 -0.119 0.000 0.926 133 G HN -0.049 nan 8.290 nan 0.000 0.523 134 P HA -0.055 nan 4.420 nan 0.000 0.220 134 P C 1.856 178.973 177.300 -0.305 0.000 1.148 134 P CA 0.296 63.181 63.100 -0.358 0.000 0.803 134 P CB 0.169 31.517 31.700 -0.587 0.000 0.782 135 V N -0.949 118.778 119.914 -0.312 0.000 2.346 135 V HA -0.159 3.961 4.120 0.000 0.000 0.244 135 V C 2.253 178.209 176.094 -0.231 0.000 1.037 135 V CA 1.581 63.705 62.300 -0.292 0.000 1.029 135 V CB -0.965 30.587 31.823 -0.452 0.000 0.663 135 V HN 0.059 nan 8.190 nan 0.000 0.454 136 M N -0.598 118.898 119.600 -0.173 0.000 2.394 136 M HA -0.008 4.472 4.480 0.000 0.000 0.264 136 M C 1.837 178.077 176.300 -0.100 0.000 1.073 136 M CA 1.184 56.420 55.300 -0.106 0.000 1.111 136 M CB -0.893 31.678 32.600 -0.047 0.000 1.401 136 M HN 0.317 nan 8.290 nan 0.000 0.448 137 Q N 0.613 120.344 119.800 -0.116 0.000 2.319 137 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 137 Q C -0.137 175.790 176.000 -0.121 0.000 0.896 137 Q CA 0.039 55.780 55.803 -0.104 0.000 0.942 137 Q CB 0.195 28.877 28.738 -0.094 0.000 1.083 137 Q HN 0.455 nan 8.270 nan 0.000 0.510 138 K N 1.079 121.387 120.400 -0.154 0.000 3.419 138 K HA -0.163 4.157 4.320 0.000 0.000 0.272 138 K C 0.157 176.665 176.600 -0.154 0.000 0.973 138 K CA 0.292 56.472 56.287 -0.179 0.000 0.749 138 K CB -0.507 31.881 32.500 -0.187 0.000 1.403 138 K HN -0.001 nan 8.250 nan 0.000 0.456 139 K N -0.024 120.281 120.400 -0.159 0.000 2.414 139 K HA 0.030 4.350 4.320 0.000 0.000 0.204 139 K C 0.642 177.161 176.600 -0.135 0.000 1.026 139 K CA 0.380 56.587 56.287 -0.132 0.000 1.108 139 K CB 0.875 33.298 32.500 -0.128 0.000 0.855 139 K HN 0.563 nan 8.250 nan 0.000 0.517 140 T N -1.293 113.166 114.554 -0.159 0.000 2.922 140 T HA 0.335 4.685 4.350 0.000 0.000 0.285 140 T C 0.383 175.001 174.700 -0.136 0.000 1.005 140 T CA -0.539 61.469 62.100 -0.153 0.000 1.061 140 T CB 1.558 70.313 68.868 -0.188 0.000 1.007 140 T HN 0.038 nan 8.240 nan 0.000 0.502 141 Q N 1.009 120.739 119.800 -0.116 0.000 2.215 141 Q HA 0.466 4.806 4.340 0.000 0.000 0.337 141 Q C 0.404 176.376 176.000 -0.046 0.000 0.887 141 Q CA -0.595 55.169 55.803 -0.064 0.000 1.134 141 Q CB 0.866 29.580 28.738 -0.040 0.000 1.303 141 Q HN 1.325 nan 8.270 nan 0.000 0.421 142 G N 0.466 109.204 108.800 -0.103 0.000 2.699 142 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 142 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 142 G C -1.150 173.689 174.900 -0.101 0.000 1.301 142 G CA -1.102 43.963 45.100 -0.058 0.000 0.816 142 G HN 0.250 nan 8.290 nan 0.000 0.595 143 W N 0.901 122.260 121.300 0.099 0.000 2.251 143 W HA 0.553 5.213 4.660 0.000 0.000 0.329 143 W C 0.959 177.518 176.519 0.067 0.000 1.234 143 W CA -0.504 56.886 57.345 0.075 0.000 1.228 143 W CB 0.679 30.158 29.460 0.031 0.000 1.135 143 W HN 0.486 nan 8.180 nan 0.000 0.576 144 E N 3.375 123.762 120.200 0.311 0.000 2.398 144 E HA 0.081 4.431 4.350 0.000 0.000 0.263 144 E C -1.865 174.826 176.600 0.151 0.000 1.046 144 E CA -1.458 55.062 56.400 0.201 0.000 0.908 144 E CB -0.186 29.611 29.700 0.162 0.000 0.963 144 E HN 0.033 nan 8.360 nan 0.000 0.431 145 P HA -0.068 nan 4.420 nan 0.000 0.265 145 P C -0.406 176.904 177.300 0.016 0.000 1.187 145 P CA 0.318 63.448 63.100 0.051 0.000 0.766 145 P CB 0.510 32.234 31.700 0.041 0.000 0.820 146 S N 0.574 116.259 115.700 -0.025 0.000 2.709 146 S HA 0.704 5.174 4.470 0.000 0.000 0.302 146 S C -0.718 173.852 174.600 -0.051 0.000 1.127 146 S CA -0.798 57.366 58.200 -0.060 0.000 0.905 146 S CB 1.785 64.892 63.200 -0.154 0.000 1.151 146 S HN 0.344 nan 8.310 nan 0.000 0.510 147 S N 0.241 115.918 115.700 -0.039 0.000 2.775 147 S HA 0.346 4.816 4.470 0.000 0.000 0.277 147 S C -1.257 173.359 174.600 0.027 0.000 1.156 147 S CA -0.482 57.721 58.200 0.006 0.000 1.081 147 S CB 0.681 63.890 63.200 0.015 0.000 1.054 147 S HN 0.753 nan 8.310 nan 0.000 0.482 148 E N 3.553 123.746 120.200 -0.011 0.000 2.167 148 E HA 0.231 4.581 4.350 0.000 0.000 0.284 148 E C -0.110 176.409 176.600 -0.135 0.000 1.016 148 E CA -0.719 55.633 56.400 -0.080 0.000 0.817 148 E CB 0.621 30.252 29.700 -0.116 0.000 1.080 148 E HN 0.461 nan 8.360 nan 0.000 0.397 149 R N 5.246 125.617 120.500 -0.215 0.000 2.298 149 R HA 0.262 4.602 4.340 0.000 0.000 0.310 149 R C -1.231 174.746 176.300 -0.538 0.000 1.068 149 R CA -0.120 55.636 56.100 -0.573 0.000 0.957 149 R CB -0.051 30.021 30.300 -0.381 0.000 1.003 149 R HN 0.558 nan 8.270 nan 0.000 0.454 150 L N 6.435 127.176 121.223 -0.803 0.000 2.386 150 L HA 0.602 4.942 4.340 0.000 0.000 0.271 150 L C -0.629 175.920 176.870 -0.535 0.000 0.993 150 L CA -0.887 53.569 54.840 -0.641 0.000 0.819 150 L CB 1.667 43.233 42.059 -0.821 0.000 1.294 150 L HN 0.620 nan 8.230 nan 0.000 0.414 151 F N 0.968 120.669 119.950 -0.415 0.000 2.662 151 F HA 0.932 5.459 4.527 0.000 0.000 0.312 151 F C -0.854 174.873 175.800 -0.122 0.000 1.113 151 F CA -1.174 56.701 58.000 -0.209 0.000 0.951 151 F CB 1.385 40.330 39.000 -0.092 0.000 1.344 151 F HN 0.434 nan 8.300 nan 0.000 0.462 152 A N 2.471 125.265 122.820 -0.045 0.000 2.309 152 A HA 0.840 5.160 4.320 0.000 0.000 0.298 152 A C -0.597 176.957 177.584 -0.050 0.000 1.165 152 A CA -0.743 51.209 52.037 -0.142 0.000 0.821 152 A CB 0.896 19.892 19.000 -0.006 0.000 1.102 152 A HN 0.952 nan 8.150 nan 0.000 0.500 153 R N 1.698 122.107 120.500 -0.152 0.000 2.522 153 R HA 0.464 4.804 4.340 0.000 0.000 0.273 153 R C 0.384 176.662 176.300 -0.037 0.000 1.133 153 R CA 0.348 56.435 56.100 -0.022 0.000 0.969 153 R CB 1.176 31.501 30.300 0.041 0.000 1.235 153 R HN 1.967 nan 8.270 nan 0.000 0.433 154 G N 2.119 110.926 108.800 0.011 0.000 2.321 154 G HA2 -0.238 3.722 3.960 0.000 0.000 0.287 154 G HA3 -0.238 3.722 3.960 0.000 0.000 0.287 154 G C 0.825 175.736 174.900 0.019 0.000 1.018 154 G CA 0.866 45.974 45.100 0.014 0.000 0.855 154 G HN 1.642 nan 8.290 nan 0.000 0.507 155 G N -2.133 106.686 108.800 0.031 0.000 2.162 155 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 155 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 155 G C 0.354 175.331 174.900 0.128 0.000 0.976 155 G CA 1.184 46.334 45.100 0.084 0.000 0.655 155 G HN 1.099 nan 8.290 nan 0.000 0.533 156 M N -0.544 119.047 119.600 -0.016 0.000 2.644 156 M HA 0.722 5.202 4.480 0.000 0.000 0.316 156 M C -0.325 175.703 176.300 -0.453 0.000 1.200 156 M CA -1.082 54.136 55.300 -0.136 0.000 0.944 156 M CB 2.030 34.570 32.600 -0.099 0.000 1.691 156 M HN 0.073 nan 8.290 nan 0.000 0.471 157 L N 2.624 123.403 121.223 -0.739 0.000 2.272 157 L HA 0.558 4.898 4.340 0.000 0.000 0.289 157 L C -1.393 175.255 176.870 -0.370 0.000 1.032 157 L CA -0.183 54.250 54.840 -0.678 0.000 0.810 157 L CB 0.785 42.286 42.059 -0.930 0.000 1.205 157 L HN 0.500 nan 8.230 nan 0.000 0.422 158 I N 4.793 125.020 120.570 -0.571 0.000 2.339 158 I HA 0.622 4.792 4.170 0.000 0.000 0.290 158 I C 0.589 176.493 176.117 -0.354 0.000 0.994 158 I CA -0.025 60.970 61.300 -0.508 0.000 1.191 158 I CB 1.638 39.194 38.000 -0.740 0.000 1.343 158 I HN 0.680 nan 8.210 nan 0.000 0.458 159 G N 5.122 113.823 108.800 -0.165 0.000 2.415 159 G HA2 0.560 4.520 3.960 0.000 0.000 0.327 159 G HA3 0.560 4.520 3.960 0.000 0.000 0.327 159 G C -0.856 173.969 174.900 -0.125 0.000 1.182 159 G CA -0.521 44.515 45.100 -0.108 0.000 0.924 159 G HN 0.493 nan 8.290 nan 0.000 0.470 160 N N 1.268 119.882 118.700 -0.143 0.000 2.295 160 N HA 0.358 5.098 4.740 0.000 0.000 0.293 160 N C -1.515 173.854 175.510 -0.236 0.000 1.040 160 N CA -0.640 52.299 53.050 -0.186 0.000 0.840 160 N CB 2.516 40.892 38.487 -0.184 0.000 1.468 160 N HN 0.449 nan 8.380 nan 0.000 0.478 161 N N 1.503 120.032 118.700 -0.284 0.000 2.336 161 N HA 0.353 5.093 4.740 0.000 0.000 0.290 161 N C -1.568 173.715 175.510 -0.379 0.000 1.058 161 N CA -0.383 52.492 53.050 -0.292 0.000 0.865 161 N CB 1.215 39.542 38.487 -0.266 0.000 1.581 161 N HN 0.330 nan 8.380 nan 0.000 0.480 162 F N 3.477 123.364 119.950 -0.105 0.000 2.406 162 F HA 0.351 4.878 4.527 0.000 0.000 0.358 162 F C 0.919 176.631 175.800 -0.147 0.000 1.161 162 F CA -0.460 57.479 58.000 -0.101 0.000 1.185 162 F CB 0.479 39.442 39.000 -0.060 0.000 1.421 162 F HN 0.142 nan 8.300 nan 0.000 0.576 163 M N 2.550 122.116 119.600 -0.057 0.000 2.359 163 M HA 0.684 5.164 4.480 0.000 0.000 0.322 163 M C -0.168 176.219 176.300 0.145 0.000 1.166 163 M CA -0.474 54.769 55.300 -0.095 0.000 1.067 163 M CB 1.685 33.960 32.600 -0.541 0.000 1.523 163 M HN 0.474 nan 8.290 nan 0.000 0.467 164 A N 2.542 125.533 122.820 0.285 0.000 2.459 164 A HA 0.722 5.042 4.320 0.000 0.000 0.296 164 A C -1.314 176.444 177.584 0.291 0.000 1.039 164 A CA -0.686 51.506 52.037 0.259 0.000 0.698 164 A CB 1.262 20.336 19.000 0.123 0.000 1.261 164 A HN 0.802 nan 8.150 nan 0.000 0.405 165 L N 2.315 123.597 121.223 0.098 0.000 2.292 165 L HA 0.367 4.707 4.340 0.000 0.000 0.284 165 L C 0.324 177.231 176.870 0.061 0.000 1.065 165 L CA -0.484 54.287 54.840 -0.114 0.000 0.806 165 L CB 1.478 43.372 42.059 -0.275 0.000 1.175 165 L HN 0.705 nan 8.230 nan 0.000 0.431 166 K N 3.850 124.242 120.400 -0.012 0.000 2.326 166 K HA 0.438 4.758 4.320 0.000 0.000 0.275 166 K C -0.832 175.703 176.600 -0.108 0.000 1.018 166 K CA -0.208 56.014 56.287 -0.107 0.000 0.962 166 K CB 0.808 33.258 32.500 -0.082 0.000 0.953 166 K HN 0.404 nan 8.250 nan 0.000 0.475 167 L N 1.839 122.979 121.223 -0.139 0.000 2.331 167 L HA 0.268 4.608 4.340 0.000 0.000 0.275 167 L C 0.373 177.188 176.870 -0.092 0.000 1.022 167 L CA -0.776 54.005 54.840 -0.098 0.000 0.812 167 L CB 1.586 43.601 42.059 -0.073 0.000 1.257 167 L HN 0.657 nan 8.230 nan 0.000 0.435 168 E N 1.405 121.559 120.200 -0.078 0.000 2.417 168 E HA 0.156 4.506 4.350 0.000 0.000 0.261 168 E C 0.878 177.445 176.600 -0.054 0.000 1.000 168 E CA 0.928 57.292 56.400 -0.060 0.000 0.919 168 E CB 0.410 30.077 29.700 -0.055 0.000 0.955 168 E HN 0.803 nan 8.360 nan 0.000 0.455 169 G N 2.781 111.555 108.800 -0.045 0.000 2.157 169 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 169 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 169 G C 0.524 175.399 174.900 -0.042 0.000 0.979 169 G CA 0.001 45.078 45.100 -0.037 0.000 0.650 169 G HN 1.425 nan 8.290 nan 0.000 0.529 170 G N -1.837 106.925 108.800 -0.062 0.000 2.707 170 G HA2 0.539 4.499 3.960 0.000 0.000 0.686 170 G HA3 0.539 4.499 3.960 0.000 0.000 0.686 170 G C 1.045 175.885 174.900 -0.100 0.000 1.315 170 G CA 0.907 45.958 45.100 -0.081 0.000 0.832 170 G HN 2.681 nan 8.290 nan 0.000 0.573 171 G N -0.635 108.079 108.800 -0.143 0.000 2.710 171 G HA2 0.423 4.383 3.960 0.000 0.000 0.668 171 G HA3 0.423 4.383 3.960 0.000 0.000 0.668 171 G C -0.630 174.103 174.900 -0.279 0.000 1.320 171 G CA 0.583 45.619 45.100 -0.107 0.000 0.860 171 G HN 2.063 nan 8.290 nan 0.000 0.538 172 H N -1.607 117.504 119.070 0.068 0.000 2.821 172 H HA 0.623 5.179 4.556 0.000 0.000 0.373 172 H C -1.125 174.309 175.328 0.177 0.000 1.165 172 H CA -0.444 55.662 56.048 0.097 0.000 1.154 172 H CB 1.992 31.798 29.762 0.073 0.000 1.765 172 H HN 0.747 nan 8.280 nan 0.000 0.549 173 Y N 3.079 123.481 120.300 0.170 0.000 2.376 173 Y HA 0.390 4.940 4.550 0.000 0.000 0.326 173 Y C -1.583 174.453 175.900 0.227 0.000 0.970 173 Y CA -1.022 57.173 58.100 0.159 0.000 1.248 173 Y CB 0.295 38.815 38.460 0.100 0.000 1.117 173 Y HN 0.482 nan 8.280 nan 0.000 0.476 174 L N 6.008 127.212 121.223 -0.031 0.000 2.371 174 L HA 0.507 4.847 4.340 0.000 0.000 0.272 174 L C -0.222 176.567 176.870 -0.134 0.000 1.124 174 L CA -0.635 54.189 54.840 -0.027 0.000 0.816 174 L CB 1.071 43.149 42.059 0.032 0.000 1.129 174 L HN 0.737 nan 8.230 nan 0.000 0.448 175 C N 2.707 121.982 119.300 -0.041 0.000 2.686 175 C HA 0.329 4.789 4.460 0.000 0.000 0.318 175 C C -0.347 174.636 174.990 -0.012 0.000 1.160 175 C CA -0.568 58.347 59.018 -0.171 0.000 1.396 175 C CB 1.572 29.100 27.740 -0.354 0.000 1.924 175 C HN 0.924 nan 8.230 nan 0.000 0.471 176 E N 3.620 123.812 120.200 -0.014 0.000 2.174 176 E HA 0.503 4.853 4.350 0.000 0.000 0.282 176 E C -1.428 175.228 176.600 0.093 0.000 0.992 176 E CA -0.363 56.047 56.400 0.016 0.000 0.803 176 E CB 0.709 30.407 29.700 -0.004 0.000 1.090 176 E HN 0.547 nan 8.360 nan 0.000 0.396 177 F N 3.348 123.125 119.950 -0.288 0.000 2.420 177 F HA 0.359 4.886 4.527 0.000 0.000 0.342 177 F C 0.382 176.021 175.800 -0.268 0.000 1.113 177 F CA -0.821 57.010 58.000 -0.283 0.000 1.059 177 F CB 1.420 40.237 39.000 -0.306 0.000 1.128 177 F HN 0.291 nan 8.300 nan 0.000 0.475 178 K N 2.604 122.923 120.400 -0.135 0.000 2.450 178 K HA 0.523 4.843 4.320 0.000 0.000 0.257 178 K C -1.338 175.134 176.600 -0.213 0.000 0.953 178 K CA -0.307 55.886 56.287 -0.156 0.000 0.844 178 K CB 1.044 33.462 32.500 -0.137 0.000 1.103 178 K HN 0.682 nan 8.250 nan 0.000 0.429 179 T N 2.237 116.639 114.554 -0.253 0.000 2.807 179 T HA 0.323 4.673 4.350 0.000 0.000 0.279 179 T C -0.717 173.674 174.700 -0.514 0.000 0.993 179 T CA -0.572 61.275 62.100 -0.422 0.000 0.970 179 T CB 1.685 70.192 68.868 -0.602 0.000 0.950 179 T HN 0.412 nan 8.240 nan 0.000 0.441 180 T N 3.324 117.594 114.554 -0.473 0.000 2.791 180 T HA 0.456 4.806 4.350 0.000 0.000 0.288 180 T C -1.011 173.487 174.700 -0.336 0.000 0.999 180 T CA -0.514 61.372 62.100 -0.357 0.000 0.952 180 T CB 0.182 68.941 68.868 -0.182 0.000 0.938 180 T HN 0.421 nan 8.240 nan 0.000 0.444 181 Y N 2.180 122.474 120.300 -0.009 0.000 2.328 181 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 181 Y C 0.809 176.839 175.900 0.216 0.000 1.008 181 Y CA -0.931 57.273 58.100 0.173 0.000 1.129 181 Y CB 1.074 39.567 38.460 0.056 0.000 1.185 181 Y HN 0.321 nan 8.280 nan 0.000 0.476 182 K N 2.816 123.510 120.400 0.490 0.000 2.575 182 K HA 0.633 4.953 4.320 0.000 0.000 0.236 182 K C -0.666 176.138 176.600 0.339 0.000 0.976 182 K CA -0.647 55.850 56.287 0.350 0.000 0.985 182 K CB 1.502 34.105 32.500 0.172 0.000 1.198 182 K HN 0.763 nan 8.250 nan 0.000 0.464 183 A N 2.515 125.499 122.820 0.272 0.000 2.477 183 A HA 0.067 4.387 4.320 0.000 0.000 0.246 183 A C 0.539 178.119 177.584 -0.006 0.000 1.078 183 A CA -0.003 52.016 52.037 -0.030 0.000 0.770 183 A CB 0.223 18.961 19.000 -0.436 0.000 1.011 183 A HN 0.752 nan 8.150 nan 0.000 0.494 184 K N 0.619 120.994 120.400 -0.041 0.000 2.505 184 K HA 0.017 4.337 4.320 0.000 0.000 0.192 184 K C 0.156 176.728 176.600 -0.046 0.000 1.025 184 K CA 0.779 57.045 56.287 -0.035 0.000 1.086 184 K CB -0.188 32.286 32.500 -0.042 0.000 0.840 184 K HN 0.770 nan 8.250 nan 0.000 0.514 185 K N 0.062 120.419 120.400 -0.072 0.000 2.532 185 K HA 0.374 4.694 4.320 0.000 0.000 0.265 185 K C -3.140 173.414 176.600 -0.077 0.000 0.948 185 K CA -2.017 54.233 56.287 -0.063 0.000 0.842 185 K CB 1.446 33.909 32.500 -0.063 0.000 1.392 185 K HN -0.318 nan 8.250 nan 0.000 0.436 186 P HA 0.025 nan 4.420 nan 0.000 0.268 186 P C -0.352 176.905 177.300 -0.071 0.000 1.204 186 P CA -0.376 62.700 63.100 -0.039 0.000 0.768 186 P CB 0.967 32.658 31.700 -0.014 0.000 0.842 187 V N -0.212 119.651 119.914 -0.085 0.000 3.158 187 V HA 0.533 4.653 4.120 0.000 0.000 0.311 187 V C -0.112 175.958 176.094 -0.039 0.000 1.181 187 V CA -1.520 60.714 62.300 -0.110 0.000 1.054 187 V CB 1.811 33.477 31.823 -0.261 0.000 1.085 187 V HN 0.399 nan 8.190 nan 0.000 0.446 188 K N 2.092 122.469 120.400 -0.038 0.000 2.383 188 K HA 0.306 4.626 4.320 0.000 0.000 0.286 188 K C -0.390 176.229 176.600 0.033 0.000 1.051 188 K CA -0.408 55.878 56.287 -0.003 0.000 0.974 188 K CB 0.436 32.928 32.500 -0.014 0.000 0.968 188 K HN 0.666 nan 8.250 nan 0.000 0.475 189 M N 6.485 126.124 119.600 0.064 0.000 2.180 189 M HA 0.254 4.734 4.480 0.000 0.000 0.358 189 M C -1.951 174.391 176.300 0.069 0.000 1.233 189 M CA -2.733 52.627 55.300 0.100 0.000 1.114 189 M CB 0.380 33.034 32.600 0.090 0.000 1.594 189 M HN 0.526 nan 8.290 nan 0.000 0.467 190 P HA 0.328 nan 4.420 nan 0.000 0.276 190 P C 0.133 177.506 177.300 0.122 0.000 1.252 190 P CA -0.299 62.833 63.100 0.054 0.000 0.802 190 P CB 0.664 32.365 31.700 0.000 0.000 1.035 191 G N -0.155 108.726 108.800 0.135 0.000 2.588 191 G HA2 0.129 4.089 3.960 0.000 0.000 0.278 191 G HA3 0.129 4.089 3.960 0.000 0.000 0.278 191 G C -0.998 174.094 174.900 0.319 0.000 1.307 191 G CA -0.545 44.675 45.100 0.200 0.000 1.016 191 G HN 0.467 nan 8.290 nan 0.000 0.503 192 Y N 2.311 122.704 120.300 0.155 0.000 2.650 192 Y HA 0.237 4.787 4.550 0.000 0.000 0.331 192 Y C 1.015 176.993 175.900 0.129 0.000 1.165 192 Y CA 0.773 58.932 58.100 0.099 0.000 1.473 192 Y CB -0.185 38.296 38.460 0.036 0.000 1.224 192 Y HN 0.681 nan 8.280 nan 0.000 0.533 193 H N 3.279 122.167 119.070 -0.303 0.000 2.918 193 H HA 0.388 4.944 4.556 0.000 0.000 0.303 193 H C -2.072 172.958 175.328 -0.495 0.000 1.380 193 H CA -1.104 54.831 56.048 -0.188 0.000 1.134 193 H CB 0.793 30.542 29.762 -0.022 0.000 1.842 193 H HN 0.506 nan 8.280 nan 0.000 0.533 194 Y N -0.576 119.653 120.300 -0.118 0.000 2.536 194 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 194 Y C -0.324 175.502 175.900 -0.124 0.000 1.000 194 Y CA -0.973 57.017 58.100 -0.184 0.000 1.051 194 Y CB 2.620 41.021 38.460 -0.100 0.000 1.259 194 Y HN 0.415 nan 8.280 nan 0.000 0.468 195 V N 2.868 122.775 119.914 -0.012 0.000 2.444 195 V HA 0.311 4.431 4.120 0.000 0.000 0.294 195 V C -0.986 175.090 176.094 -0.030 0.000 1.022 195 V CA -0.961 61.305 62.300 -0.056 0.000 0.850 195 V CB 1.519 33.278 31.823 -0.106 0.000 0.992 195 V HN 0.681 nan 8.190 nan 0.000 0.426 196 D N 4.790 125.171 120.400 -0.032 0.000 2.198 196 D HA 0.553 5.193 4.640 0.000 0.000 0.245 196 D C -0.082 176.198 176.300 -0.033 0.000 1.079 196 D CA -0.250 53.733 54.000 -0.029 0.000 0.854 196 D CB 1.844 42.629 40.800 -0.025 0.000 1.148 196 D HN 0.395 nan 8.370 nan 0.000 0.456 197 R N 1.183 121.662 120.500 -0.035 0.000 2.795 197 R HA 0.483 4.823 4.340 0.000 0.000 0.275 197 R C -0.354 175.942 176.300 -0.006 0.000 0.981 197 R CA -0.921 55.162 56.100 -0.028 0.000 0.917 197 R CB 2.755 33.020 30.300 -0.059 0.000 1.202 197 R HN 0.215 nan 8.270 nan 0.000 0.469 198 K N 3.060 123.470 120.400 0.017 0.000 2.545 198 K HA 0.361 4.681 4.320 0.000 0.000 0.252 198 K C -1.626 175.014 176.600 0.065 0.000 0.948 198 K CA -0.490 55.825 56.287 0.046 0.000 0.827 198 K CB 1.347 33.877 32.500 0.050 0.000 1.128 198 K HN 0.488 nan 8.250 nan 0.000 0.429 199 L N 4.724 126.004 121.223 0.095 0.000 2.342 199 L HA 0.481 4.821 4.340 0.000 0.000 0.276 199 L C -1.512 175.472 176.870 0.191 0.000 0.997 199 L CA -0.527 54.393 54.840 0.134 0.000 0.838 199 L CB 1.254 43.384 42.059 0.119 0.000 1.224 199 L HN 0.750 nan 8.230 nan 0.000 0.416 200 D N 3.858 124.361 120.400 0.172 0.000 2.481 200 D HA 0.284 4.924 4.640 0.000 0.000 0.244 200 D C -0.501 175.916 176.300 0.195 0.000 1.057 200 D CA -0.253 53.853 54.000 0.177 0.000 0.848 200 D CB 3.178 44.056 40.800 0.130 0.000 1.388 200 D HN 0.135 nan 8.370 nan 0.000 0.475 201 V N 2.230 122.275 119.914 0.219 0.000 2.405 201 V HA 0.084 4.204 4.120 0.000 0.000 0.264 201 V C 1.615 177.809 176.094 0.168 0.000 1.048 201 V CA 0.191 62.622 62.300 0.219 0.000 0.966 201 V CB 0.658 32.642 31.823 0.268 0.000 1.015 201 V HN 0.720 nan 8.190 nan 0.000 0.477 202 T N 0.865 115.491 114.554 0.120 0.000 3.057 202 T HA 0.172 4.522 4.350 0.000 0.000 0.254 202 T C 0.681 175.400 174.700 0.031 0.000 1.094 202 T CA 0.033 62.176 62.100 0.072 0.000 1.088 202 T CB 0.139 69.038 68.868 0.051 0.000 0.934 202 T HN 0.489 nan 8.240 nan 0.000 0.497 203 N N 0.814 119.532 118.700 0.030 0.000 2.859 203 N HA 0.387 5.127 4.740 0.000 0.000 0.250 203 N C -1.951 173.531 175.510 -0.048 0.000 1.341 203 N CA -0.518 52.489 53.050 -0.071 0.000 0.881 203 N CB 2.272 40.703 38.487 -0.093 0.000 1.516 203 N HN 0.712 nan 8.380 nan 0.000 0.503 204 H N -1.817 117.130 119.070 -0.205 0.000 3.005 204 H HA 0.416 4.972 4.556 0.000 0.000 0.311 204 H C -0.962 174.151 175.328 -0.357 0.000 1.366 204 H CA -1.005 54.843 56.048 -0.333 0.000 1.210 204 H CB 0.151 29.618 29.762 -0.492 0.000 1.894 204 H HN 0.508 nan 8.280 nan 0.000 0.520 205 N N 0.422 118.970 118.700 -0.254 0.000 2.418 205 N HA 0.187 4.927 4.740 0.000 0.000 0.283 205 N C 0.381 175.753 175.510 -0.230 0.000 1.267 205 N CA -0.748 52.159 53.050 -0.239 0.000 0.975 205 N CB 0.802 39.188 38.487 -0.169 0.000 1.167 205 N HN 0.781 nan 8.380 nan 0.000 0.581 206 K N -1.279 119.018 120.400 -0.171 0.000 2.147 206 K HA -0.121 4.199 4.320 0.000 0.000 0.205 206 K C -0.006 176.533 176.600 -0.101 0.000 1.049 206 K CA 1.711 57.922 56.287 -0.127 0.000 0.936 206 K CB -0.202 32.252 32.500 -0.078 0.000 0.722 206 K HN 0.724 nan 8.250 nan 0.000 0.446 207 D N -1.627 118.724 120.400 -0.082 0.000 2.402 207 D HA -0.045 4.595 4.640 0.000 0.000 0.216 207 D C -0.500 175.849 176.300 0.082 0.000 1.128 207 D CA -0.542 53.467 54.000 0.014 0.000 0.833 207 D CB -0.331 40.463 40.800 -0.010 0.000 0.971 207 D HN 0.160 nan 8.370 nan 0.000 0.503 208 Y N 0.153 120.384 120.300 -0.116 0.000 4.079 208 Y HA -0.311 4.239 4.550 0.000 0.000 0.223 208 Y C 1.712 177.452 175.900 -0.266 0.000 1.155 208 Y CA 0.974 58.939 58.100 -0.225 0.000 1.805 208 Y CB -2.685 35.618 38.460 -0.261 0.000 1.571 208 Y HN 0.299 nan 8.280 nan 0.000 0.654 209 T N -5.586 108.910 114.554 -0.097 0.000 3.067 209 T HA 0.202 4.552 4.350 0.000 0.000 0.261 209 T C 0.665 175.279 174.700 -0.143 0.000 1.110 209 T CA 0.842 62.885 62.100 -0.095 0.000 1.113 209 T CB 0.284 69.122 68.868 -0.051 0.000 0.917 209 T HN 0.211 nan 8.240 nan 0.000 0.499 210 S N 0.617 116.206 115.700 -0.185 0.000 2.532 210 S HA 0.705 5.175 4.470 0.000 0.000 0.299 210 S C -0.940 173.494 174.600 -0.276 0.000 1.105 210 S CA -0.724 57.356 58.200 -0.200 0.000 1.018 210 S CB 2.162 65.278 63.200 -0.141 0.000 1.021 210 S HN 0.243 nan 8.310 nan 0.000 0.483 211 V N 2.499 122.212 119.914 -0.335 0.000 2.841 211 V HA 0.532 4.652 4.120 0.000 0.000 0.310 211 V C -0.484 175.505 176.094 -0.177 0.000 1.090 211 V CA -0.757 61.325 62.300 -0.365 0.000 0.930 211 V CB 2.092 33.362 31.823 -0.922 0.000 1.014 211 V HN 0.864 nan 8.190 nan 0.000 0.425 212 E N 2.487 122.641 120.200 -0.077 0.000 2.199 212 E HA 0.636 4.986 4.350 0.000 0.000 0.269 212 E C -1.316 175.325 176.600 0.068 0.000 0.899 212 E CA -0.565 55.830 56.400 -0.008 0.000 0.772 212 E CB 2.065 31.752 29.700 -0.022 0.000 1.155 212 E HN 0.732 nan 8.360 nan 0.000 0.408 213 Q N 1.759 121.622 119.800 0.105 0.000 2.397 213 Q HA 0.471 4.811 4.340 0.000 0.000 0.275 213 Q C -1.520 174.553 176.000 0.121 0.000 1.090 213 Q CA -0.806 55.093 55.803 0.160 0.000 0.809 213 Q CB 2.619 31.505 28.738 0.246 0.000 1.362 213 Q HN 0.578 nan 8.270 nan 0.000 0.431 214 C N 1.588 120.961 119.300 0.122 0.000 2.507 214 C HA 0.690 5.150 4.460 0.000 0.000 0.319 214 C C -1.067 173.986 174.990 0.104 0.000 1.208 214 C CA -0.052 59.024 59.018 0.096 0.000 1.619 214 C CB 1.224 29.011 27.740 0.078 0.000 2.230 214 C HN 1.006 nan 8.230 nan 0.000 0.492 215 E N 4.601 124.854 120.200 0.089 0.000 2.290 215 E HA 0.583 4.933 4.350 0.000 0.000 0.274 215 E C -1.424 175.219 176.600 0.072 0.000 0.889 215 E CA -0.549 55.899 56.400 0.080 0.000 0.760 215 E CB 1.384 31.131 29.700 0.079 0.000 1.206 215 E HN 0.694 nan 8.360 nan 0.000 0.419 216 I N 2.779 123.385 120.570 0.060 0.000 2.389 216 I HA 0.347 4.517 4.170 0.000 0.000 0.288 216 I C -0.555 175.585 176.117 0.037 0.000 0.999 216 I CA -0.708 60.625 61.300 0.056 0.000 1.129 216 I CB 1.187 39.217 38.000 0.050 0.000 1.288 216 I HN 0.330 nan 8.210 nan 0.000 0.444 217 S N 7.437 123.160 115.700 0.039 0.000 2.659 217 S HA 0.714 5.184 4.470 0.000 0.000 0.312 217 S C -0.345 174.249 174.600 -0.010 0.000 1.114 217 S CA -0.449 57.756 58.200 0.009 0.000 1.063 217 S CB 1.726 64.936 63.200 0.016 0.000 0.996 217 S HN 0.400 nan 8.310 nan 0.000 0.478 218 I N 2.443 122.985 120.570 -0.046 0.000 2.478 218 I HA 0.538 4.708 4.170 0.000 0.000 0.287 218 I C 0.100 176.128 176.117 -0.149 0.000 1.042 218 I CA -0.818 60.435 61.300 -0.079 0.000 1.067 218 I CB 1.767 39.744 38.000 -0.037 0.000 1.233 218 I HN 0.660 nan 8.210 nan 0.000 0.431 219 A N 6.706 129.341 122.820 -0.309 0.000 2.340 219 A HA 0.872 5.192 4.320 0.000 0.000 0.268 219 A C -0.111 177.352 177.584 -0.202 0.000 1.100 219 A CA -0.247 51.541 52.037 -0.414 0.000 0.803 219 A CB 0.558 18.818 19.000 -1.233 0.000 1.043 219 A HN 0.894 nan 8.150 nan 0.000 0.488 220 R N 0.829 121.296 120.500 -0.055 0.000 2.710 220 R HA 0.561 4.901 4.340 0.000 0.000 0.270 220 R C -1.199 175.181 176.300 0.133 0.000 1.021 220 R CA -0.967 55.146 56.100 0.021 0.000 0.889 220 R CB 1.206 31.517 30.300 0.020 0.000 1.243 220 R HN 0.516 nan 8.270 nan 0.000 0.464 221 K N 1.337 121.806 120.400 0.116 0.000 2.168 221 K HA 0.268 4.588 4.320 0.000 0.000 0.258 221 K C -2.195 174.515 176.600 0.183 0.000 1.010 221 K CA -1.681 54.712 56.287 0.176 0.000 0.929 221 K CB 0.478 33.049 32.500 0.118 0.000 0.998 221 K HN 0.419 nan 8.250 nan 0.000 0.479 222 P HA -0.131 nan 4.420 nan 0.000 0.261 222 P C 0.647 177.967 177.300 0.034 0.000 1.173 222 P CA 0.125 63.317 63.100 0.153 0.000 0.760 222 P CB 0.445 32.288 31.700 0.240 0.000 0.783 223 V N 3.624 123.504 119.914 -0.056 0.000 2.255 223 V HA -0.157 3.963 4.120 0.000 0.000 0.247 223 V C 1.118 177.200 176.094 -0.020 0.000 1.051 223 V CA 1.654 63.926 62.300 -0.046 0.000 1.018 223 V CB -0.309 31.465 31.823 -0.083 0.000 0.641 223 V HN 0.318 nan 8.190 nan 0.000 0.445 224 V N 0.421 120.322 119.914 -0.022 0.000 2.328 224 V HA 0.810 4.930 4.120 0.000 0.000 0.278 224 V C 0.021 176.122 176.094 0.012 0.000 1.021 224 V CA 0.305 62.601 62.300 -0.007 0.000 0.838 224 V CB 0.509 32.323 31.823 -0.014 0.000 0.999 224 V HN 0.455 nan 8.190 nan 0.000 0.447 225 A N 0.000 122.831 122.820 0.018 0.000 2.254 225 A HA 0.000 4.320 4.320 0.000 0.000 0.244 225 A CA 0.000 52.054 52.037 0.028 0.000 0.836 225 A CB 0.000 19.030 19.000 0.050 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486