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 3ls2_1_A DATA FIRST_RESID 2 DATA SEQUENCE LENISSVKVS GGWHKQYTHS AVSTHCTMRF AVFLPPGASE SNKVPVLYWL DATA SEQUENCE SGLTCTDENF MQKAGAFKKA AELGIAIVAP DTSPRGDNVP NEDSYDFAQG DATA SEQUENCE AGFYVNATQA PYNTHFNMYD YVVNELPALI EQHFPVTSTK AISGHSMGGH DATA SEQUENCE GALMIALKNP QDYVSASAFS PIVNPINCPW GVKAFTGYLG ADKTTWAQYD DATA SEQUENCE SCKLMAKAEQ SNYLPMLVSQ GDADNFLDEQ LKPQNLVAVA KQKDYPLTLE DATA SEQUENCE MQTGYDHSYF FISSFIDQHL VFHHQYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.896 176.870 0.043 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 41.876 42.059 -0.304 0.000 0.961 3 E N 4.150 124.415 120.200 0.107 0.000 2.218 3 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 3 E C -1.142 175.478 176.600 0.034 0.000 0.879 3 E CA -0.576 55.863 56.400 0.064 0.000 0.762 3 E CB 1.392 31.106 29.700 0.023 0.000 1.166 3 E HN 0.705 nan 8.360 nan 0.000 0.415 4 N N 5.241 123.905 118.700 -0.060 0.000 2.470 4 N HA 0.087 4.827 4.740 -0.000 0.000 0.268 4 N C 0.952 176.277 175.510 -0.307 0.000 1.136 4 N CA 0.014 52.790 53.050 -0.456 0.000 0.961 4 N CB 0.612 38.836 38.487 -0.439 0.000 1.067 4 N HN 0.610 nan 8.380 nan 0.000 0.468 5 I N 0.320 120.689 120.570 -0.335 0.000 4.181 5 I HA 0.253 4.423 4.170 -0.000 0.000 0.331 5 I C -0.171 175.854 176.117 -0.154 0.000 1.312 5 I CA -0.275 60.914 61.300 -0.185 0.000 1.146 5 I CB 0.356 38.279 38.000 -0.128 0.000 1.074 5 I HN 0.293 nan 8.210 nan 0.000 0.402 6 S N -0.105 115.473 115.700 -0.205 0.000 2.537 6 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 6 S C -0.702 173.842 174.600 -0.093 0.000 1.148 6 S CA -0.482 57.658 58.200 -0.099 0.000 0.868 6 S CB 2.081 65.266 63.200 -0.025 0.000 1.115 6 S HN 0.199 nan 8.310 nan 0.000 0.461 7 S N 0.828 116.540 115.700 0.021 0.000 2.566 7 S HA 0.763 5.233 4.470 -0.000 0.000 0.273 7 S C -1.626 173.128 174.600 0.258 0.000 1.157 7 S CA -0.365 57.913 58.200 0.129 0.000 0.938 7 S CB 1.373 64.607 63.200 0.056 0.000 1.087 7 S HN 1.883 nan 8.310 nan 0.000 0.474 8 V N 4.691 124.815 119.914 0.350 0.000 3.012 8 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 8 V C -1.114 174.948 176.094 -0.054 0.000 1.166 8 V CA -0.798 61.610 62.300 0.179 0.000 0.974 8 V CB 2.113 33.967 31.823 0.051 0.000 1.040 8 V HN 0.958 nan 8.190 nan 0.000 0.428 9 K N 3.428 123.530 120.400 -0.498 0.000 2.172 9 K HA 0.771 5.091 4.320 -0.000 0.000 0.276 9 K C -1.559 174.727 176.600 -0.524 0.000 1.013 9 K CA -0.372 55.318 56.287 -0.995 0.000 0.913 9 K CB 1.697 33.452 32.500 -1.243 0.000 1.055 9 K HN 0.670 nan 8.250 nan 0.000 0.461 10 V N 3.321 122.959 119.914 -0.460 0.000 2.752 10 V HA 0.165 4.285 4.120 -0.000 0.000 0.302 10 V C -0.893 175.099 176.094 -0.171 0.000 1.133 10 V CA -0.231 61.867 62.300 -0.336 0.000 0.919 10 V CB 1.736 33.219 31.823 -0.566 0.000 1.026 10 V HN 0.978 nan 8.190 nan 0.000 0.429 11 S N 4.662 120.296 115.700 -0.110 0.000 3.614 11 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 11 S C 1.497 176.111 174.600 0.024 0.000 1.023 11 S CA 1.614 59.807 58.200 -0.011 0.000 1.114 11 S CB -1.389 61.845 63.200 0.057 0.000 0.907 11 S HN 2.715 nan 8.310 nan 0.000 0.470 12 G N -1.089 107.667 108.800 -0.074 0.000 2.284 12 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 12 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 12 G C 0.571 175.414 174.900 -0.094 0.000 0.997 12 G CA 0.593 45.651 45.100 -0.070 0.000 0.621 12 G HN 1.507 nan 8.290 nan 0.000 0.534 13 G N -1.509 107.264 108.800 -0.045 0.000 2.702 13 G HA2 0.550 4.510 3.960 -0.000 0.000 0.254 13 G HA3 0.550 4.510 3.960 -0.000 0.000 0.254 13 G C -0.888 173.827 174.900 -0.310 0.000 1.380 13 G CA -0.663 44.375 45.100 -0.104 0.000 1.042 13 G HN 0.388 nan 8.290 nan 0.000 0.557 14 W N -0.890 120.336 121.300 -0.122 0.000 2.883 14 W HA 0.430 5.090 4.660 -0.000 0.000 0.335 14 W C -0.490 176.082 176.519 0.088 0.000 1.083 14 W CA -0.695 56.648 57.345 -0.004 0.000 1.233 14 W CB 1.573 31.024 29.460 -0.015 0.000 1.412 14 W HN 0.492 nan 8.180 nan 0.000 0.490 15 H N 3.793 122.999 119.070 0.227 0.000 2.476 15 H HA 0.533 5.089 4.556 -0.000 0.000 0.328 15 H C -1.059 174.396 175.328 0.212 0.000 1.073 15 H CA -0.213 55.949 56.048 0.190 0.000 1.229 15 H CB 0.945 30.665 29.762 -0.069 0.000 1.432 15 H HN 0.536 nan 8.280 nan 0.000 0.477 16 K N 4.374 124.628 120.400 -0.244 0.000 2.498 16 K HA 0.294 4.614 4.320 -0.000 0.000 0.254 16 K C -0.802 175.649 176.600 -0.249 0.000 0.933 16 K CA -0.839 55.347 56.287 -0.168 0.000 0.806 16 K CB 2.917 35.458 32.500 0.068 0.000 1.301 16 K HN 0.572 nan 8.250 nan 0.000 0.432 17 Q N 1.546 121.138 119.800 -0.347 0.000 2.309 17 Q HA 0.462 4.802 4.340 -0.000 0.000 0.264 17 Q C -1.313 174.368 176.000 -0.531 0.000 1.008 17 Q CA -0.792 54.854 55.803 -0.261 0.000 0.853 17 Q CB 1.478 30.140 28.738 -0.126 0.000 1.314 17 Q HN 0.433 nan 8.270 nan 0.000 0.448 18 Y N -0.579 119.421 120.300 -0.500 0.000 2.609 18 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 18 Y C 0.081 175.696 175.900 -0.475 0.000 1.058 18 Y CA -0.878 56.910 58.100 -0.520 0.000 1.055 18 Y CB 2.241 40.297 38.460 -0.672 0.000 1.292 18 Y HN 0.616 nan 8.280 nan 0.000 0.476 19 T N -1.606 112.935 114.554 -0.020 0.000 2.906 19 T HA 0.841 5.191 4.350 -0.000 0.000 0.295 19 T C -1.250 173.614 174.700 0.273 0.000 1.075 19 T CA -0.776 61.385 62.100 0.102 0.000 1.005 19 T CB 2.343 71.234 68.868 0.039 0.000 1.136 19 T HN 0.972 nan 8.240 nan 0.000 0.498 20 H N -1.943 117.200 119.070 0.122 0.000 2.987 20 H HA 0.619 5.175 4.556 -0.000 0.000 0.316 20 H C -1.503 173.896 175.328 0.118 0.000 1.380 20 H CA -1.118 55.010 56.048 0.134 0.000 1.160 20 H CB 0.706 30.597 29.762 0.215 0.000 1.865 20 H HN 0.515 nan 8.280 nan 0.000 0.521 21 S N 1.091 116.774 115.700 -0.029 0.000 2.411 21 S HA 0.533 5.002 4.470 -0.000 0.000 0.304 21 S C 0.154 174.668 174.600 -0.144 0.000 1.098 21 S CA -0.180 57.953 58.200 -0.111 0.000 1.068 21 S CB 0.126 63.306 63.200 -0.034 0.000 1.032 21 S HN 0.773 nan 8.310 nan 0.000 0.511 22 A N 3.492 126.147 122.820 -0.274 0.000 2.366 22 A HA 0.428 4.748 4.320 -0.000 0.000 0.272 22 A C 1.168 178.773 177.584 0.034 0.000 1.135 22 A CA -0.624 51.376 52.037 -0.062 0.000 0.804 22 A CB 0.243 19.261 19.000 0.030 0.000 1.064 22 A HN 0.622 nan 8.150 nan 0.000 0.499 23 V N 2.889 122.869 119.914 0.109 0.000 2.346 23 V HA -0.182 3.937 4.120 -0.000 0.000 0.244 23 V C 2.809 178.982 176.094 0.131 0.000 1.037 23 V CA 2.517 64.876 62.300 0.098 0.000 1.029 23 V CB -0.908 30.975 31.823 0.100 0.000 0.663 23 V HN 1.103 nan 8.190 nan 0.000 0.454 24 S N 1.505 117.302 115.700 0.160 0.000 2.370 24 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 24 S C 1.876 176.554 174.600 0.130 0.000 1.033 24 S CA 2.059 60.355 58.200 0.159 0.000 1.011 24 S CB -0.958 62.367 63.200 0.209 0.000 0.852 24 S HN 0.734 nan 8.310 nan 0.000 0.457 25 T N -3.430 111.192 114.554 0.114 0.000 3.086 25 T HA 0.207 4.556 4.350 -0.000 0.000 0.250 25 T C 0.481 175.247 174.700 0.109 0.000 1.074 25 T CA 0.365 62.487 62.100 0.035 0.000 0.988 25 T CB -0.809 67.988 68.868 -0.119 0.000 0.988 25 T HN 0.584 nan 8.240 nan 0.000 0.530 26 H N 0.572 119.633 119.070 -0.016 0.000 2.626 26 H HA -0.184 4.372 4.556 -0.000 0.000 0.317 26 H C 0.050 175.422 175.328 0.072 0.000 1.140 26 H CA 0.440 56.477 56.048 -0.018 0.000 1.134 26 H CB -1.912 27.758 29.762 -0.154 0.000 1.486 26 H HN 0.935 nan 8.280 nan 0.000 0.417 27 C N -2.820 116.471 119.300 -0.014 0.000 3.275 27 C HA 0.620 5.080 4.460 -0.000 0.000 0.340 27 C C 0.380 175.302 174.990 -0.114 0.000 1.366 27 C CA -0.447 58.552 59.018 -0.031 0.000 1.227 27 C CB 1.262 29.011 27.740 0.015 0.000 1.512 27 C HN 0.499 nan 8.230 nan 0.000 0.461 28 T N 3.061 117.553 114.554 -0.103 0.000 2.884 28 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 28 T C -0.012 174.612 174.700 -0.127 0.000 0.998 28 T CA 0.206 62.236 62.100 -0.115 0.000 1.124 28 T CB 0.352 69.182 68.868 -0.063 0.000 0.931 28 T HN 0.641 nan 8.240 nan 0.000 0.531 29 M N 2.644 122.161 119.600 -0.139 0.000 2.530 29 M HA 0.470 4.950 4.480 -0.000 0.000 0.307 29 M C -0.242 176.156 176.300 0.163 0.000 1.161 29 M CA -0.703 54.571 55.300 -0.044 0.000 0.903 29 M CB 2.451 34.991 32.600 -0.100 0.000 1.711 29 M HN 0.519 nan 8.290 nan 0.000 0.451 30 R N 2.362 122.953 120.500 0.152 0.000 2.562 30 R HA 0.786 5.126 4.340 -0.000 0.000 0.298 30 R C -1.752 174.715 176.300 0.278 0.000 0.961 30 R CA -0.281 55.905 56.100 0.143 0.000 0.881 30 R CB 1.473 31.806 30.300 0.056 0.000 1.159 30 R HN 0.609 nan 8.270 nan 0.000 0.450 31 F N 0.909 121.003 119.950 0.241 0.000 2.643 31 F HA 0.865 5.392 4.527 -0.000 0.000 0.314 31 F C -1.613 174.311 175.800 0.207 0.000 1.096 31 F CA -1.193 56.942 58.000 0.225 0.000 0.953 31 F CB 1.363 40.507 39.000 0.239 0.000 1.345 31 F HN 0.538 nan 8.300 nan 0.000 0.468 32 A N 1.128 124.206 122.820 0.430 0.000 2.380 32 A HA 0.902 5.221 4.320 -0.000 0.000 0.315 32 A C -1.741 176.026 177.584 0.304 0.000 1.101 32 A CA -0.926 51.263 52.037 0.253 0.000 0.771 32 A CB 1.785 20.916 19.000 0.219 0.000 1.287 32 A HN 0.982 nan 8.150 nan 0.000 0.436 33 V N 1.159 121.184 119.914 0.185 0.000 2.808 33 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 33 V C -1.412 174.814 176.094 0.220 0.000 1.099 33 V CA -0.336 62.050 62.300 0.142 0.000 0.920 33 V CB 1.741 33.519 31.823 -0.076 0.000 1.014 33 V HN 0.862 nan 8.190 nan 0.000 0.425 34 F N 5.686 125.725 119.950 0.149 0.000 2.426 34 F HA 0.742 5.269 4.527 -0.000 0.000 0.348 34 F C -0.902 174.998 175.800 0.168 0.000 1.124 34 F CA -0.751 57.375 58.000 0.210 0.000 1.008 34 F CB 1.089 40.325 39.000 0.394 0.000 1.139 34 F HN 0.338 nan 8.300 nan 0.000 0.452 35 L N 8.927 129.791 121.223 -0.598 0.000 2.287 35 L HA 0.489 4.828 4.340 -0.000 0.000 0.287 35 L C -2.120 174.218 176.870 -0.887 0.000 1.022 35 L CA -2.071 52.481 54.840 -0.479 0.000 0.814 35 L CB 1.582 43.583 42.059 -0.096 0.000 1.217 35 L HN 0.475 nan 8.230 nan 0.000 0.420 36 P HA 0.152 nan 4.420 nan 0.000 0.273 36 P C -2.652 174.577 177.300 -0.118 0.000 1.250 36 P CA -1.528 61.365 63.100 -0.346 0.000 0.793 36 P CB -0.283 31.417 31.700 -0.001 0.000 1.011 37 P HA 0.012 nan 4.420 nan 0.000 0.267 37 P C 0.871 178.197 177.300 0.043 0.000 1.205 37 P CA 1.059 64.184 63.100 0.043 0.000 0.765 37 P CB -0.089 31.644 31.700 0.055 0.000 0.828 38 G N 2.172 111.004 108.800 0.052 0.000 2.232 38 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 38 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 38 G C 0.370 175.289 174.900 0.031 0.000 0.996 38 G CA 0.014 45.139 45.100 0.041 0.000 0.626 38 G HN 0.860 nan 8.290 nan 0.000 0.509 39 A N 0.441 123.276 122.820 0.024 0.000 2.524 39 A HA 0.696 5.016 4.320 -0.000 0.000 0.250 39 A C 0.803 178.399 177.584 0.019 0.000 1.078 39 A CA 1.553 53.600 52.037 0.018 0.000 0.761 39 A CB 0.107 19.109 19.000 0.004 0.000 1.012 39 A HN 2.197 nan 8.150 nan 0.000 0.500 40 S N 1.108 116.816 115.700 0.014 0.000 2.636 40 S HA 0.431 4.900 4.470 -0.000 0.000 0.268 40 S C 0.298 174.898 174.600 0.001 0.000 1.159 40 S CA -0.549 57.653 58.200 0.004 0.000 0.815 40 S CB 0.662 63.863 63.200 0.001 0.000 1.130 40 S HN 0.526 nan 8.310 nan 0.000 0.471 41 E N 1.508 121.702 120.200 -0.010 0.000 2.130 41 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 41 E C 1.831 178.426 176.600 -0.009 0.000 0.998 41 E CA 1.935 58.327 56.400 -0.014 0.000 0.806 41 E CB -0.469 29.216 29.700 -0.024 0.000 0.738 41 E HN 0.770 nan 8.360 nan 0.000 0.459 42 S N -0.170 115.526 115.700 -0.006 0.000 2.575 42 S HA 0.054 4.524 4.470 -0.000 0.000 0.215 42 S C 0.659 175.261 174.600 0.003 0.000 0.966 42 S CA -0.158 58.040 58.200 -0.003 0.000 0.911 42 S CB 0.034 63.232 63.200 -0.003 0.000 0.780 42 S HN 0.038 nan 8.310 nan 0.000 0.514 43 N N 1.330 120.033 118.700 0.006 0.000 2.722 43 N HA 0.236 4.976 4.740 -0.000 0.000 0.242 43 N C -1.407 174.113 175.510 0.016 0.000 1.398 43 N CA -0.227 52.831 53.050 0.013 0.000 0.755 43 N CB 0.666 39.163 38.487 0.016 0.000 1.268 43 N HN 0.145 nan 8.380 nan 0.000 0.522 44 K N 0.287 120.696 120.400 0.015 0.000 2.154 44 K HA 0.502 4.822 4.320 -0.000 0.000 0.264 44 K C -0.063 176.551 176.600 0.024 0.000 1.008 44 K CA -0.729 55.569 56.287 0.019 0.000 0.937 44 K CB 1.426 33.934 32.500 0.014 0.000 1.002 44 K HN 0.231 nan 8.250 nan 0.000 0.469 45 V N -1.034 118.896 119.914 0.027 0.000 2.914 45 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 45 V C -2.569 173.545 176.094 0.033 0.000 1.084 45 V CA -2.712 59.610 62.300 0.036 0.000 0.963 45 V CB 1.650 33.497 31.823 0.041 0.000 1.025 45 V HN 0.654 nan 8.190 nan 0.000 0.432 46 P HA 0.284 nan 4.420 nan 0.000 0.272 46 P C -0.789 176.533 177.300 0.037 0.000 1.240 46 P CA -0.052 63.075 63.100 0.044 0.000 0.791 46 P CB 1.261 32.998 31.700 0.062 0.000 0.978 47 V N 1.714 121.640 119.914 0.021 0.000 2.735 47 V HA 0.330 4.450 4.120 -0.000 0.000 0.310 47 V C -0.021 176.066 176.094 -0.011 0.000 1.061 47 V CA -0.779 61.493 62.300 -0.047 0.000 0.913 47 V CB 1.748 33.458 31.823 -0.188 0.000 1.005 47 V HN 0.403 nan 8.190 nan 0.000 0.428 48 L N 4.803 126.000 121.223 -0.044 0.000 2.298 48 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 48 L C -1.150 175.683 176.870 -0.062 0.000 1.013 48 L CA -0.096 54.753 54.840 0.016 0.000 0.824 48 L CB 0.896 43.003 42.059 0.079 0.000 1.221 48 L HN 0.542 nan 8.230 nan 0.000 0.418 49 Y N 4.536 124.856 120.300 0.033 0.000 2.304 49 Y HA 0.298 4.848 4.550 -0.000 0.000 0.328 49 Y C -0.353 175.553 175.900 0.009 0.000 1.123 49 Y CA 0.201 58.311 58.100 0.016 0.000 1.218 49 Y CB 1.080 39.538 38.460 -0.003 0.000 1.207 49 Y HN 0.617 nan 8.280 nan 0.000 0.495 50 W N 7.214 128.450 121.300 -0.107 0.000 2.411 50 W HA 0.537 5.197 4.660 -0.000 0.000 0.317 50 W C -2.171 174.246 176.519 -0.170 0.000 1.030 50 W CA -1.140 56.045 57.345 -0.266 0.000 1.239 50 W CB 0.970 29.984 29.460 -0.743 0.000 1.304 50 W HN 0.442 nan 8.180 nan 0.000 0.437 51 L N 6.096 126.817 121.223 -0.836 0.000 2.264 51 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 51 L C 0.724 177.177 176.870 -0.696 0.000 1.044 51 L CA -0.337 54.124 54.840 -0.631 0.000 0.807 51 L CB 1.477 43.040 42.059 -0.828 0.000 1.192 51 L HN 0.251 nan 8.230 nan 0.000 0.425 52 S N 1.062 116.687 115.700 -0.126 0.000 2.669 52 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 52 S C 0.486 175.173 174.600 0.145 0.000 1.225 52 S CA -0.416 57.864 58.200 0.133 0.000 0.991 52 S CB 1.721 65.132 63.200 0.353 0.000 0.987 52 S HN 0.754 nan 8.310 nan 0.000 0.552 53 G N -0.106 108.816 108.800 0.204 0.000 2.531 53 G HA2 0.530 4.490 3.960 -0.000 0.000 0.281 53 G HA3 0.530 4.490 3.960 -0.000 0.000 0.281 53 G C -0.470 174.426 174.900 -0.006 0.000 1.382 53 G CA -0.980 44.150 45.100 0.050 0.000 1.045 53 G HN 0.620 nan 8.290 nan 0.000 0.533 54 L N 0.734 121.863 121.223 -0.156 0.000 2.559 54 L HA 0.065 4.405 4.340 -0.000 0.000 0.282 54 L C 1.893 178.776 176.870 0.022 0.000 1.232 54 L CA 1.408 56.157 54.840 -0.152 0.000 0.885 54 L CB 0.399 42.279 42.059 -0.298 0.000 1.131 54 L HN 1.126 nan 8.230 nan 0.000 0.498 55 T N -0.984 113.592 114.554 0.036 0.000 7.679 55 T HA -0.252 4.098 4.350 -0.000 0.000 0.300 55 T C 0.421 175.167 174.700 0.075 0.000 2.098 55 T CA 0.833 62.979 62.100 0.077 0.000 3.313 55 T CB -2.095 66.842 68.868 0.115 0.000 1.898 55 T HN 0.591 nan 8.240 nan 0.000 1.144 56 C N 2.580 121.935 119.300 0.092 0.000 2.480 56 C HA 0.817 5.277 4.460 -0.000 0.000 0.358 56 C C 1.766 176.812 174.990 0.095 0.000 1.309 56 C CA 0.163 59.248 59.018 0.112 0.000 2.465 56 C CB 1.192 29.049 27.740 0.194 0.000 2.379 56 C HN 0.979 nan 8.230 nan 0.000 0.642 57 T N -1.809 112.808 114.554 0.105 0.000 2.572 57 T HA 0.311 4.661 4.350 -0.000 0.000 0.244 57 T C 0.699 175.503 174.700 0.172 0.000 0.860 57 T CA 0.162 62.328 62.100 0.110 0.000 1.125 57 T CB 0.342 69.258 68.868 0.079 0.000 1.491 57 T HN 0.708 nan 8.240 nan 0.000 0.532 58 D N -0.074 120.438 120.400 0.187 0.000 2.249 58 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 58 D C 1.418 177.864 176.300 0.244 0.000 0.962 58 D CA 0.624 54.778 54.000 0.256 0.000 0.860 58 D CB -0.170 40.792 40.800 0.271 0.000 0.955 58 D HN 0.754 nan 8.370 nan 0.000 0.505 59 E N 1.073 121.368 120.200 0.158 0.000 2.106 59 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 59 E C 1.959 178.546 176.600 -0.022 0.000 0.984 59 E CA 0.516 56.972 56.400 0.093 0.000 0.806 59 E CB -0.184 29.545 29.700 0.048 0.000 0.750 59 E HN 0.387 nan 8.360 nan 0.000 0.458 60 N N 0.954 119.610 118.700 -0.075 0.000 2.018 60 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 60 N C 1.902 177.094 175.510 -0.530 0.000 1.043 60 N CA 1.417 54.264 53.050 -0.338 0.000 0.856 60 N CB -0.478 37.797 38.487 -0.354 0.000 1.042 60 N HN 0.121 nan 8.380 nan 0.000 0.423 61 F N 1.975 121.686 119.950 -0.398 0.000 2.102 61 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 61 F C 2.485 178.057 175.800 -0.381 0.000 1.105 61 F CA 1.204 58.985 58.000 -0.365 0.000 1.239 61 F CB -0.115 38.688 39.000 -0.328 0.000 0.991 61 F HN -0.091 nan 8.300 nan 0.000 0.474 62 M N 0.040 119.590 119.600 -0.084 0.000 2.159 62 M HA -0.203 4.276 4.480 -0.000 0.000 0.263 62 M C 2.056 178.233 176.300 -0.205 0.000 1.063 62 M CA 1.630 56.900 55.300 -0.050 0.000 1.110 62 M CB -1.392 31.427 32.600 0.364 0.000 1.374 62 M HN 0.350 nan 8.290 nan 0.000 0.411 63 Q N -0.445 119.208 119.800 -0.244 0.000 2.250 63 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 63 Q C 1.628 177.424 176.000 -0.340 0.000 0.941 63 Q CA 0.818 56.472 55.803 -0.247 0.000 0.872 63 Q CB 0.302 28.918 28.738 -0.204 0.000 0.965 63 Q HN 0.518 nan 8.270 nan 0.000 0.480 64 K N -0.579 119.539 120.400 -0.469 0.000 2.367 64 K HA 0.253 4.573 4.320 -0.000 0.000 0.195 64 K C 1.659 177.976 176.600 -0.472 0.000 1.060 64 K CA 0.481 56.487 56.287 -0.468 0.000 1.022 64 K CB 0.606 32.794 32.500 -0.520 0.000 0.894 64 K HN -0.006 nan 8.250 nan 0.000 0.540 65 A N 1.355 123.769 122.820 -0.676 0.000 2.016 65 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 65 A C 1.471 178.596 177.584 -0.765 0.000 1.162 65 A CA 1.060 52.610 52.037 -0.812 0.000 0.662 65 A CB -0.643 17.396 19.000 -1.600 0.000 0.812 65 A HN 0.357 nan 8.150 nan 0.000 0.450 66 G N -1.462 106.862 108.800 -0.793 0.000 2.314 66 G HA2 0.012 3.971 3.960 -0.000 0.000 0.292 66 G HA3 0.012 3.971 3.960 -0.000 0.000 0.292 66 G C 0.733 175.229 174.900 -0.673 0.000 1.059 66 G CA 0.624 45.353 45.100 -0.618 0.000 0.982 66 G HN 1.415 nan 8.290 nan 0.000 0.505 67 A N -0.969 121.232 122.820 -1.031 0.000 2.195 67 A HA 0.585 4.905 4.320 -0.000 0.000 0.210 67 A C 1.810 179.014 177.584 -0.633 0.000 1.165 67 A CA 1.183 52.768 52.037 -0.753 0.000 0.806 67 A CB -0.146 18.418 19.000 -0.726 0.000 0.847 67 A HN 0.600 nan 8.150 nan 0.000 0.482 68 F N 0.781 120.428 119.950 -0.504 0.000 2.134 68 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 68 F C 2.321 177.937 175.800 -0.307 0.000 1.097 68 F CA 1.449 59.051 58.000 -0.663 0.000 1.264 68 F CB -0.206 38.364 39.000 -0.717 0.000 1.001 68 F HN 0.078 nan 8.300 nan 0.000 0.479 69 K N 0.482 120.852 120.400 -0.051 0.000 2.001 69 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 69 K C 2.065 178.669 176.600 0.006 0.000 1.050 69 K CA 1.870 58.149 56.287 -0.013 0.000 0.934 69 K CB -0.283 32.192 32.500 -0.042 0.000 0.718 69 K HN -0.040 nan 8.250 nan 0.000 0.443 70 K N 0.896 121.280 120.400 -0.026 0.000 2.097 70 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 70 K C 1.779 178.409 176.600 0.050 0.000 1.050 70 K CA 1.387 57.675 56.287 0.003 0.000 0.938 70 K CB -0.278 32.219 32.500 -0.005 0.000 0.718 70 K HN 0.172 nan 8.250 nan 0.000 0.442 71 A N 0.439 123.305 122.820 0.077 0.000 1.898 71 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 71 A C 2.347 180.119 177.584 0.314 0.000 1.181 71 A CA 1.831 53.991 52.037 0.206 0.000 0.620 71 A CB -0.945 18.204 19.000 0.248 0.000 0.819 71 A HN 0.387 nan 8.150 nan 0.000 0.442 72 A N -0.370 122.659 122.820 0.349 0.000 1.930 72 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 72 A C 2.039 179.721 177.584 0.163 0.000 1.175 72 A CA 1.705 53.947 52.037 0.343 0.000 0.627 72 A CB -0.495 18.715 19.000 0.349 0.000 0.815 72 A HN 0.667 nan 8.150 nan 0.000 0.443 73 E N -0.100 120.162 120.200 0.103 0.000 2.077 73 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 73 E C 1.588 178.189 176.600 0.002 0.000 0.989 73 E CA 1.056 57.480 56.400 0.040 0.000 0.800 73 E CB -0.149 29.558 29.700 0.011 0.000 0.746 73 E HN 0.627 nan 8.360 nan 0.000 0.452 74 L N -0.452 120.762 121.223 -0.014 0.000 2.558 74 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 74 L C 1.167 178.062 176.870 0.042 0.000 1.128 74 L CA 0.340 55.107 54.840 -0.121 0.000 0.868 74 L CB 0.196 42.117 42.059 -0.231 0.000 1.006 74 L HN 0.351 nan 8.230 nan 0.000 0.454 75 G N 1.634 110.495 108.800 0.102 0.000 2.256 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.272 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.272 75 G C -0.122 174.867 174.900 0.149 0.000 1.076 75 G CA -0.147 45.026 45.100 0.121 0.000 0.882 75 G HN 0.296 nan 8.290 nan 0.000 0.497 76 I N 0.567 121.253 120.570 0.194 0.000 2.404 76 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 76 I C 0.697 176.952 176.117 0.231 0.000 0.992 76 I CA -0.785 60.638 61.300 0.205 0.000 1.149 76 I CB 1.911 40.052 38.000 0.236 0.000 1.315 76 I HN 0.326 nan 8.210 nan 0.000 0.446 77 A N 7.667 130.568 122.820 0.135 0.000 2.310 77 A HA 0.791 5.111 4.320 -0.000 0.000 0.299 77 A C -0.498 177.163 177.584 0.128 0.000 1.147 77 A CA -0.350 51.747 52.037 0.100 0.000 0.818 77 A CB 0.481 19.471 19.000 -0.016 0.000 1.096 77 A HN 0.676 nan 8.150 nan 0.000 0.495 78 I N 2.196 122.905 120.570 0.231 0.000 2.436 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 78 I C -0.914 175.235 176.117 0.053 0.000 1.010 78 I CA -0.780 60.620 61.300 0.166 0.000 1.098 78 I CB 2.076 40.282 38.000 0.343 0.000 1.266 78 I HN 0.275 nan 8.210 nan 0.000 0.434 79 V N 5.288 125.107 119.914 -0.158 0.000 2.409 79 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 79 V C 0.080 176.181 176.094 0.011 0.000 1.020 79 V CA -0.490 61.700 62.300 -0.185 0.000 0.848 79 V CB 1.602 33.068 31.823 -0.595 0.000 0.990 79 V HN 0.825 nan 8.190 nan 0.000 0.430 80 A N 8.111 131.037 122.820 0.177 0.000 2.431 80 A HA 0.816 5.136 4.320 -0.000 0.000 0.318 80 A C -2.508 175.274 177.584 0.330 0.000 1.330 80 A CA -1.532 50.665 52.037 0.267 0.000 0.804 80 A CB 0.851 20.044 19.000 0.323 0.000 1.135 80 A HN 0.576 nan 8.150 nan 0.000 0.483 81 P HA 0.205 nan 4.420 nan 0.000 0.277 81 P C -0.512 176.980 177.300 0.320 0.000 1.271 81 P CA -0.195 63.144 63.100 0.398 0.000 0.795 81 P CB 0.913 32.883 31.700 0.449 0.000 1.101 82 D N -0.901 119.651 120.400 0.254 0.000 2.414 82 D HA 0.068 4.708 4.640 -0.000 0.000 0.259 82 D C 1.010 177.359 176.300 0.082 0.000 1.269 82 D CA 0.349 54.425 54.000 0.127 0.000 1.028 82 D CB 0.413 41.226 40.800 0.022 0.000 1.093 82 D HN 0.335 nan 8.370 nan 0.000 0.545 83 T N -2.893 111.655 114.554 -0.009 0.000 3.054 83 T HA 0.327 4.677 4.350 -0.000 0.000 0.255 83 T C 0.380 174.915 174.700 -0.275 0.000 1.035 83 T CA 0.307 62.338 62.100 -0.116 0.000 0.941 83 T CB -0.302 68.528 68.868 -0.064 0.000 1.026 83 T HN 0.401 nan 8.240 nan 0.000 0.533 84 S N -0.187 115.356 115.700 -0.261 0.000 2.688 84 S HA 0.483 4.953 4.470 -0.000 0.000 0.266 84 S C -3.497 170.854 174.600 -0.416 0.000 1.061 84 S CA -1.258 56.719 58.200 -0.371 0.000 0.844 84 S CB 0.640 63.663 63.200 -0.295 0.000 1.103 84 S HN 0.052 nan 8.310 nan 0.000 0.471 85 P HA 0.478 nan 4.420 nan 0.000 0.274 85 P C -1.104 175.984 177.300 -0.353 0.000 1.237 85 P CA -0.384 62.436 63.100 -0.468 0.000 0.793 85 P CB 0.355 31.735 31.700 -0.533 0.000 0.977 86 R N 0.002 120.357 120.500 -0.242 0.000 2.771 86 R HA 0.792 5.132 4.340 -0.000 0.000 0.274 86 R C -0.071 176.144 176.300 -0.140 0.000 0.987 86 R CA -0.530 55.471 56.100 -0.165 0.000 0.908 86 R CB 2.002 32.234 30.300 -0.113 0.000 1.213 86 R HN 0.931 nan 8.270 nan 0.000 0.468 87 G N 1.002 109.738 108.800 -0.106 0.000 2.348 87 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.606 87 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.606 87 G C -0.461 174.394 174.900 -0.075 0.000 1.466 87 G CA -0.734 44.316 45.100 -0.084 0.000 0.950 87 G HN 0.444 nan 8.290 nan 0.000 0.657 88 D N 0.033 120.407 120.400 -0.043 0.000 2.350 88 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 88 D C 1.718 178.000 176.300 -0.031 0.000 0.968 88 D CA 0.648 54.633 54.000 -0.026 0.000 0.894 88 D CB 0.254 41.049 40.800 -0.009 0.000 0.909 88 D HN 0.340 nan 8.370 nan 0.000 0.520 89 N N 0.009 118.678 118.700 -0.052 0.000 2.280 89 N HA 0.011 4.750 4.740 -0.000 0.000 0.192 89 N C -0.139 175.276 175.510 -0.158 0.000 1.109 89 N CA 0.068 53.092 53.050 -0.042 0.000 0.855 89 N CB 1.486 39.983 38.487 0.017 0.000 0.974 89 N HN -0.006 nan 8.380 nan 0.000 0.482 90 V N 2.609 122.371 119.914 -0.253 0.000 2.472 90 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 90 V C -2.054 174.007 176.094 -0.056 0.000 1.037 90 V CA -1.822 60.226 62.300 -0.419 0.000 0.908 90 V CB 1.727 33.276 31.823 -0.457 0.000 0.985 90 V HN -0.079 nan 8.190 nan 0.000 0.454 91 P HA 0.158 nan 4.420 nan 0.000 0.266 91 P C -0.598 176.857 177.300 0.258 0.000 1.193 91 P CA 0.324 63.540 63.100 0.194 0.000 0.770 91 P CB 0.399 32.231 31.700 0.220 0.000 0.836 92 N N 0.842 119.653 118.700 0.184 0.000 3.046 92 N HA 0.353 5.093 4.740 -0.000 0.000 0.243 92 N C -1.948 173.644 175.510 0.137 0.000 1.452 92 N CA -0.621 52.525 53.050 0.160 0.000 0.882 92 N CB 1.591 40.144 38.487 0.110 0.000 1.425 92 N HN 0.553 nan 8.380 nan 0.000 0.517 93 E N -0.581 119.693 120.200 0.124 0.000 2.423 93 E HA 0.364 4.714 4.350 -0.000 0.000 0.280 93 E C -0.807 175.853 176.600 0.100 0.000 1.030 93 E CA -0.605 55.864 56.400 0.115 0.000 0.812 93 E CB 0.792 30.579 29.700 0.145 0.000 1.313 93 E HN 0.288 nan 8.360 nan 0.000 0.456 94 D N 0.684 121.138 120.400 0.090 0.000 2.182 94 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 94 D C 0.124 176.494 176.300 0.116 0.000 0.986 94 D CA 1.086 55.143 54.000 0.094 0.000 0.847 94 D CB -0.146 40.705 40.800 0.085 0.000 0.942 94 D HN 0.335 nan 8.370 nan 0.000 0.467 95 S N 0.990 116.753 115.700 0.104 0.000 2.702 95 S HA -0.141 4.329 4.470 -0.000 0.000 0.314 95 S C 1.152 175.798 174.600 0.077 0.000 1.244 95 S CA -0.199 58.051 58.200 0.084 0.000 1.058 95 S CB 0.012 63.230 63.200 0.029 0.000 0.783 95 S HN 0.350 nan 8.310 nan 0.000 0.503 96 Y N 2.080 122.422 120.300 0.069 0.000 2.439 96 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 96 Y C 1.280 177.177 175.900 -0.004 0.000 1.130 96 Y CA 0.999 59.123 58.100 0.040 0.000 1.254 96 Y CB -0.340 38.151 38.460 0.052 0.000 1.000 96 Y HN 0.616 nan 8.280 nan 0.000 0.554 97 D N -0.913 118.981 120.400 -0.845 0.000 2.342 97 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 97 D C -0.441 175.774 176.300 -0.142 0.000 1.101 97 D CA -0.087 53.511 54.000 -0.670 0.000 0.837 97 D CB -0.426 39.839 40.800 -0.891 0.000 0.938 97 D HN 0.325 nan 8.370 nan 0.000 0.508 98 F N 0.102 119.902 119.950 -0.250 0.000 2.668 98 F HA 0.573 5.099 4.527 -0.000 0.000 0.309 98 F C 0.026 175.769 175.800 -0.095 0.000 1.117 98 F CA 0.024 57.879 58.000 -0.241 0.000 0.951 98 F CB 1.393 40.157 39.000 -0.393 0.000 1.323 98 F HN 0.119 nan 8.300 nan 0.000 0.451 99 A N 2.262 124.429 122.820 -1.088 0.000 5.691 99 A HA -0.234 4.085 4.320 -0.000 0.000 0.271 99 A C -0.279 177.399 177.584 0.157 0.000 2.133 99 A CA 0.739 52.496 52.037 -0.467 0.000 0.713 99 A CB -1.804 17.091 19.000 -0.176 0.000 1.115 99 A HN 0.901 nan 8.150 nan 0.000 0.356 100 Q N 0.319 120.245 119.800 0.210 0.000 2.315 100 Q HA 0.361 4.701 4.340 -0.000 0.000 0.289 100 Q C 1.310 177.332 176.000 0.036 0.000 1.044 100 Q CA 1.328 57.191 55.803 0.099 0.000 0.920 100 Q CB 0.111 28.878 28.738 0.049 0.000 1.214 100 Q HN 2.548 nan 8.270 nan 0.000 0.392 101 G N 1.319 110.110 108.800 -0.015 0.000 2.162 101 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 101 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 101 G C 0.225 175.095 174.900 -0.050 0.000 0.976 101 G CA 0.099 45.186 45.100 -0.023 0.000 0.655 101 G HN 0.912 nan 8.290 nan 0.000 0.533 102 A N -0.532 122.273 122.820 -0.025 0.000 3.448 102 A HA 0.733 5.053 4.320 -0.000 0.000 0.232 102 A C 1.330 179.024 177.584 0.183 0.000 1.018 102 A CA 0.977 53.010 52.037 -0.007 0.000 0.996 102 A CB -0.029 18.998 19.000 0.044 0.000 1.283 102 A HN 1.495 nan 8.150 nan 0.000 0.586 103 G N -0.988 107.799 108.800 -0.022 0.000 2.650 103 G HA2 0.210 4.170 3.960 -0.000 0.000 0.214 103 G HA3 0.210 4.170 3.960 -0.000 0.000 0.214 103 G C 0.651 175.565 174.900 0.022 0.000 1.136 103 G CA 0.537 45.618 45.100 -0.031 0.000 0.789 103 G HN 0.759 nan 8.290 nan 0.000 0.536 104 F N -1.805 118.019 119.950 -0.210 0.000 3.093 104 F HA -0.292 4.235 4.527 -0.000 0.000 0.283 104 F C 0.549 176.445 175.800 0.161 0.000 0.848 104 F CA 0.524 58.541 58.000 0.029 0.000 1.059 104 F CB -2.516 36.552 39.000 0.113 0.000 1.191 104 F HN 0.338 nan 8.300 nan 0.000 0.514 105 Y N -2.975 117.418 120.300 0.155 0.000 3.225 105 Y HA -0.150 4.400 4.550 -0.000 0.000 0.211 105 Y C 0.726 176.715 175.900 0.148 0.000 1.223 105 Y CA 0.368 58.542 58.100 0.123 0.000 1.284 105 Y CB -1.852 36.644 38.460 0.060 0.000 1.367 105 Y HN 0.248 nan 8.280 nan 0.000 0.566 106 V N -3.368 116.551 119.914 0.007 0.000 3.181 106 V HA 0.741 4.861 4.120 -0.000 0.000 0.314 106 V C -0.018 176.007 176.094 -0.115 0.000 1.173 106 V CA -1.378 60.694 62.300 -0.381 0.000 1.052 106 V CB 2.453 33.759 31.823 -0.863 0.000 1.123 106 V HN 0.102 nan 8.190 nan 0.000 0.454 107 N N 1.914 120.581 118.700 -0.056 0.000 2.511 107 N HA 0.661 5.401 4.740 -0.000 0.000 0.249 107 N C -0.055 175.482 175.510 0.044 0.000 0.971 107 N CA 0.116 53.218 53.050 0.087 0.000 0.938 107 N CB 1.401 40.004 38.487 0.194 0.000 1.131 107 N HN 1.171 nan 8.380 nan 0.000 0.505 108 A N 1.181 124.011 122.820 0.017 0.000 2.511 108 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 108 A C 1.282 178.948 177.584 0.137 0.000 1.069 108 A CA 0.171 52.256 52.037 0.080 0.000 0.763 108 A CB 0.063 19.129 19.000 0.111 0.000 1.001 108 A HN 0.687 nan 8.150 nan 0.000 0.498 109 T N -0.770 113.879 114.554 0.158 0.000 2.990 109 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 109 T C 0.344 175.131 174.700 0.145 0.000 1.041 109 T CA -0.015 62.168 62.100 0.137 0.000 1.010 109 T CB 0.150 69.096 68.868 0.130 0.000 1.003 109 T HN 0.573 nan 8.240 nan 0.000 0.499 110 Q N 1.754 121.673 119.800 0.199 0.000 2.278 110 Q HA 0.726 5.066 4.340 -0.000 0.000 0.257 110 Q C -0.235 175.877 176.000 0.187 0.000 0.928 110 Q CA -0.409 55.513 55.803 0.198 0.000 0.932 110 Q CB 1.495 30.381 28.738 0.247 0.000 1.221 110 Q HN 0.502 nan 8.270 nan 0.000 0.434 111 A N 4.630 127.498 122.820 0.080 0.000 2.425 111 A HA 0.321 4.641 4.320 -0.000 0.000 0.242 111 A C -1.258 176.232 177.584 -0.158 0.000 1.077 111 A CA -0.771 51.258 52.037 -0.012 0.000 0.781 111 A CB -0.054 18.936 19.000 -0.016 0.000 1.020 111 A HN 0.584 nan 8.150 nan 0.000 0.494 112 P HA 0.035 nan 4.420 nan 0.000 0.255 112 P C 0.312 177.538 177.300 -0.123 0.000 1.248 112 P CA 0.660 63.626 63.100 -0.225 0.000 0.807 112 P CB -0.014 31.555 31.700 -0.217 0.000 1.150 113 Y N 2.344 122.719 120.300 0.124 0.000 2.333 113 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 113 Y C 2.510 178.545 175.900 0.224 0.000 1.144 113 Y CA 1.101 59.288 58.100 0.144 0.000 1.228 113 Y CB -1.213 37.233 38.460 -0.023 0.000 0.985 113 Y HN 0.105 nan 8.280 nan 0.000 0.542 114 N N -0.277 118.573 118.700 0.250 0.000 2.443 114 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 114 N C 1.213 176.780 175.510 0.095 0.000 1.037 114 N CA 1.595 54.743 53.050 0.164 0.000 0.896 114 N CB -0.855 37.697 38.487 0.108 0.000 0.959 114 N HN 0.282 nan 8.380 nan 0.000 0.442 115 T N 0.317 114.909 114.554 0.063 0.000 2.809 115 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 115 T C 0.994 175.549 174.700 -0.242 0.000 1.039 115 T CA 1.409 63.412 62.100 -0.162 0.000 1.141 115 T CB -0.216 68.462 68.868 -0.317 0.000 0.869 115 T HN 0.532 nan 8.240 nan 0.000 0.437 116 H N -1.158 117.989 119.070 0.128 0.000 2.681 116 H HA 0.336 4.891 4.556 -0.000 0.000 0.268 116 H C -0.019 175.215 175.328 -0.156 0.000 0.967 116 H CA -0.215 55.828 56.048 -0.008 0.000 1.233 116 H CB 0.034 29.737 29.762 -0.098 0.000 1.445 116 H HN 0.198 nan 8.280 nan 0.000 0.494 117 F N 2.497 122.479 119.950 0.052 0.000 2.652 117 F HA 0.205 4.732 4.527 -0.000 0.000 0.352 117 F C 0.217 175.938 175.800 -0.132 0.000 1.259 117 F CA -0.202 57.717 58.000 -0.134 0.000 1.249 117 F CB -0.077 38.718 39.000 -0.342 0.000 1.628 117 F HN 0.154 nan 8.300 nan 0.000 0.654 118 N N 2.322 121.027 118.700 0.009 0.000 2.642 118 N HA 0.092 4.832 4.740 -0.000 0.000 0.308 118 N C 1.173 176.748 175.510 0.108 0.000 1.914 118 N CA -0.009 53.089 53.050 0.079 0.000 0.893 118 N CB 0.598 39.150 38.487 0.108 0.000 1.322 118 N HN 0.316 nan 8.380 nan 0.000 0.490 119 M N -0.504 119.118 119.600 0.036 0.000 2.279 119 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 119 M C 1.794 178.238 176.300 0.239 0.000 1.062 119 M CA 1.060 56.409 55.300 0.082 0.000 1.099 119 M CB -0.838 31.680 32.600 -0.137 0.000 1.394 119 M HN 0.329 nan 8.290 nan 0.000 0.426 120 Y N 1.464 121.848 120.300 0.139 0.000 2.089 120 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 120 Y C 2.249 178.240 175.900 0.152 0.000 1.139 120 Y CA 2.372 60.582 58.100 0.183 0.000 1.123 120 Y CB -0.452 38.145 38.460 0.228 0.000 0.980 120 Y HN 0.275 nan 8.280 nan 0.000 0.493 121 D N -1.065 119.493 120.400 0.262 0.000 2.123 121 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 121 D C 2.074 178.412 176.300 0.064 0.000 0.992 121 D CA 1.651 55.740 54.000 0.148 0.000 0.833 121 D CB -0.654 40.263 40.800 0.196 0.000 0.954 121 D HN 0.499 nan 8.370 nan 0.000 0.455 122 Y N 0.441 120.751 120.300 0.018 0.000 2.089 122 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 122 Y C 2.302 178.185 175.900 -0.029 0.000 1.139 122 Y CA 1.761 59.870 58.100 0.015 0.000 1.123 122 Y CB -0.557 37.923 38.460 0.033 0.000 0.980 122 Y HN -0.100 nan 8.280 nan 0.000 0.493 123 V N -1.015 118.924 119.914 0.042 0.000 2.427 123 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 123 V C 2.183 178.102 176.094 -0.293 0.000 1.051 123 V CA 1.632 63.870 62.300 -0.104 0.000 1.048 123 V CB -0.547 31.303 31.823 0.045 0.000 0.666 123 V HN 0.365 nan 8.190 nan 0.000 0.456 124 V N 0.382 120.101 119.914 -0.326 0.000 2.446 124 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 124 V C 1.942 177.883 176.094 -0.255 0.000 1.039 124 V CA 1.785 63.877 62.300 -0.347 0.000 1.045 124 V CB -0.467 31.002 31.823 -0.590 0.000 0.681 124 V HN 0.573 nan 8.190 nan 0.000 0.459 125 N N -0.523 118.053 118.700 -0.207 0.000 2.591 125 N HA -0.009 4.731 4.740 -0.000 0.000 0.200 125 N C 1.842 177.259 175.510 -0.155 0.000 1.040 125 N CA 0.767 53.730 53.050 -0.144 0.000 0.911 125 N CB 0.131 38.580 38.487 -0.064 0.000 1.259 125 N HN 0.517 nan 8.380 nan 0.000 0.438 126 E N 1.153 121.253 120.200 -0.167 0.000 2.028 126 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 126 E C 1.966 178.397 176.600 -0.282 0.000 0.988 126 E CA 0.707 57.005 56.400 -0.170 0.000 0.799 126 E CB 0.009 29.647 29.700 -0.103 0.000 0.755 126 E HN 0.013 nan 8.360 nan 0.000 0.447 127 L N 1.242 122.158 121.223 -0.511 0.000 1.990 127 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 127 L C -1.027 175.662 176.870 -0.303 0.000 1.072 127 L CA 2.116 56.636 54.840 -0.534 0.000 0.755 127 L CB -1.198 40.480 42.059 -0.634 0.000 0.889 127 L HN 0.127 nan 8.230 nan 0.000 0.432 128 P HA -0.167 nan 4.420 nan 0.000 0.215 128 P C 1.556 178.796 177.300 -0.100 0.000 1.153 128 P CA 2.103 65.117 63.100 -0.143 0.000 0.853 128 P CB -0.226 31.309 31.700 -0.275 0.000 0.788 129 A N -0.896 121.851 122.820 -0.122 0.000 1.902 129 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 129 A C 2.161 179.716 177.584 -0.047 0.000 1.181 129 A CA 1.485 53.475 52.037 -0.078 0.000 0.623 129 A CB -1.657 17.301 19.000 -0.070 0.000 0.818 129 A HN 0.146 nan 8.150 nan 0.000 0.443 130 L N -0.128 121.058 121.223 -0.063 0.000 2.027 130 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 130 L C 2.215 179.154 176.870 0.114 0.000 1.074 130 L CA 1.543 56.396 54.840 0.021 0.000 0.745 130 L CB -0.349 41.635 42.059 -0.124 0.000 0.898 130 L HN 0.336 nan 8.230 nan 0.000 0.433 131 I N -0.036 120.517 120.570 -0.029 0.000 2.099 131 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 131 I C 2.418 178.641 176.117 0.177 0.000 1.066 131 I CA 1.635 62.943 61.300 0.012 0.000 1.324 131 I CB -1.377 36.508 38.000 -0.190 0.000 1.037 131 I HN 0.404 nan 8.210 nan 0.000 0.401 132 E N 0.044 120.279 120.200 0.057 0.000 2.331 132 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 132 E C 2.078 178.683 176.600 0.008 0.000 1.008 132 E CA 0.686 57.107 56.400 0.036 0.000 0.843 132 E CB -0.109 29.587 29.700 -0.006 0.000 0.761 132 E HN 0.558 nan 8.360 nan 0.000 0.507 133 Q N -0.283 119.508 119.800 -0.014 0.000 2.204 133 Q HA -0.078 4.261 4.340 -0.000 0.000 0.198 133 Q C 1.375 177.181 176.000 -0.322 0.000 0.946 133 Q CA 0.724 56.417 55.803 -0.183 0.000 0.859 133 Q CB 0.424 29.000 28.738 -0.270 0.000 0.946 133 Q HN 0.425 nan 8.270 nan 0.000 0.474 134 H N -1.600 117.453 119.070 -0.028 0.000 2.705 134 H HA 0.188 4.744 4.556 -0.000 0.000 0.269 134 H C -0.475 174.524 175.328 -0.548 0.000 0.998 134 H CA 0.069 55.944 56.048 -0.288 0.000 1.193 134 H CB 0.610 30.109 29.762 -0.437 0.000 1.485 134 H HN 0.067 nan 8.280 nan 0.000 0.521 135 F N 1.312 121.258 119.950 -0.005 0.000 2.579 135 F HA 0.340 4.866 4.527 -0.000 0.000 0.324 135 F C -1.876 173.902 175.800 -0.038 0.000 1.058 135 F CA -3.087 54.895 58.000 -0.030 0.000 0.944 135 F CB 1.166 40.136 39.000 -0.050 0.000 1.245 135 F HN -0.214 nan 8.300 nan 0.000 0.477 136 P HA 0.072 nan 4.420 nan 0.000 0.232 136 P C -0.681 176.657 177.300 0.064 0.000 1.738 136 P CA 0.351 63.491 63.100 0.066 0.000 0.948 136 P CB -0.350 31.375 31.700 0.042 0.000 1.943 137 V N -1.407 118.549 119.914 0.069 0.000 2.919 137 V HA 0.751 4.871 4.120 -0.000 0.000 0.316 137 V C 0.565 176.671 176.094 0.021 0.000 1.077 137 V CA -0.692 61.630 62.300 0.036 0.000 0.977 137 V CB 1.439 33.273 31.823 0.018 0.000 1.039 137 V HN 0.265 nan 8.190 nan 0.000 0.441 138 T N -0.250 114.312 114.554 0.012 0.000 2.891 138 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 138 T C 1.161 175.859 174.700 -0.004 0.000 1.065 138 T CA 0.256 62.358 62.100 0.003 0.000 0.936 138 T CB 0.913 69.783 68.868 0.004 0.000 1.415 138 T HN 1.442 nan 8.240 nan 0.000 0.572 139 S N -1.472 114.218 115.700 -0.016 0.000 2.517 139 S HA 0.156 4.626 4.470 -0.000 0.000 0.214 139 S C 0.751 175.325 174.600 -0.043 0.000 0.991 139 S CA -0.433 57.746 58.200 -0.035 0.000 0.906 139 S CB -0.684 62.489 63.200 -0.046 0.000 0.789 139 S HN 0.729 nan 8.310 nan 0.000 0.513 140 T N 4.297 118.839 114.554 -0.021 0.000 2.834 140 T HA 0.368 4.718 4.350 -0.000 0.000 0.298 140 T C -0.159 174.547 174.700 0.010 0.000 0.966 140 T CA -0.120 61.972 62.100 -0.013 0.000 1.141 140 T CB 0.303 69.174 68.868 0.005 0.000 0.905 140 T HN 0.667 nan 8.240 nan 0.000 0.535 141 K N 0.680 121.080 120.400 -0.000 0.000 2.536 141 K HA 0.841 5.161 4.320 -0.000 0.000 0.269 141 K C -1.489 175.196 176.600 0.142 0.000 0.965 141 K CA -1.248 55.085 56.287 0.077 0.000 0.860 141 K CB 2.021 34.589 32.500 0.114 0.000 1.423 141 K HN 0.517 nan 8.250 nan 0.000 0.438 142 A N 1.607 124.559 122.820 0.219 0.000 2.485 142 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 142 A C -1.513 176.186 177.584 0.192 0.000 1.147 142 A CA -1.005 51.144 52.037 0.185 0.000 0.750 142 A CB 1.472 20.445 19.000 -0.045 0.000 1.331 142 A HN 0.808 nan 8.150 nan 0.000 0.419 143 I N -0.201 120.378 120.570 0.016 0.000 2.752 143 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 143 I C -0.583 175.504 176.117 -0.050 0.000 1.219 143 I CA -0.017 61.265 61.300 -0.030 0.000 1.030 143 I CB 2.042 39.903 38.000 -0.231 0.000 1.259 143 I HN 0.756 nan 8.210 nan 0.000 0.423 144 S N 3.543 119.230 115.700 -0.022 0.000 2.720 144 S HA 1.032 5.502 4.470 -0.000 0.000 0.287 144 S C -0.723 173.652 174.600 -0.376 0.000 1.168 144 S CA 0.048 58.277 58.200 0.049 0.000 0.832 144 S CB 1.994 65.463 63.200 0.449 0.000 1.166 144 S HN 1.162 nan 8.310 nan 0.000 0.493 145 G N 0.362 108.801 108.800 -0.601 0.000 2.349 145 G HA2 0.372 4.332 3.960 -0.000 0.000 0.294 145 G HA3 0.372 4.332 3.960 -0.000 0.000 0.294 145 G C -2.131 172.347 174.900 -0.703 0.000 1.380 145 G CA -0.615 43.724 45.100 -1.269 0.000 0.811 145 G HN 0.856 nan 8.290 nan 0.000 0.519 146 H N 0.167 118.852 119.070 -0.641 0.000 2.589 146 H HA 0.618 5.174 4.556 -0.000 0.000 0.351 146 H C 0.775 176.069 175.328 -0.057 0.000 1.074 146 H CA 0.600 56.563 56.048 -0.142 0.000 1.203 146 H CB 1.892 31.648 29.762 -0.010 0.000 1.558 146 H HN 1.131 nan 8.280 nan 0.000 0.522 147 S N 3.252 118.673 115.700 -0.466 0.000 4.150 147 S HA -0.391 4.078 4.470 -0.000 0.000 0.575 147 S C 1.791 176.321 174.600 -0.117 0.000 1.878 147 S CA 2.220 60.253 58.200 -0.278 0.000 4.245 147 S CB -1.333 61.607 63.200 -0.433 0.000 0.231 147 S HN 0.866 nan 8.310 nan 0.000 0.469 148 M N 1.317 120.801 119.600 -0.194 0.000 2.213 148 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 148 M C 1.822 178.132 176.300 0.017 0.000 1.062 148 M CA 2.425 57.605 55.300 -0.199 0.000 1.105 148 M CB -0.789 31.487 32.600 -0.540 0.000 1.385 148 M HN 0.608 nan 8.290 nan 0.000 0.417 149 G N -1.065 107.679 108.800 -0.092 0.000 2.511 149 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.217 149 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.217 149 G C 1.332 176.009 174.900 -0.372 0.000 1.133 149 G CA 0.562 45.475 45.100 -0.312 0.000 0.792 149 G HN 0.602 nan 8.290 nan 0.000 0.539 150 G N 0.328 109.009 108.800 -0.199 0.000 2.394 150 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 150 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 150 G C 1.515 176.376 174.900 -0.063 0.000 1.165 150 G CA 1.287 46.318 45.100 -0.115 0.000 0.784 150 G HN 0.592 nan 8.290 nan 0.000 0.535 151 H N 0.733 119.763 119.070 -0.066 0.000 2.319 151 H HA 0.003 4.558 4.556 -0.000 0.000 0.299 151 H C 2.581 177.901 175.328 -0.012 0.000 1.092 151 H CA 2.250 58.307 56.048 0.016 0.000 1.302 151 H CB -0.775 29.039 29.762 0.087 0.000 1.373 151 H HN 0.188 nan 8.280 nan 0.000 0.497 152 G N 0.212 108.713 108.800 -0.498 0.000 2.446 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 152 G C 1.965 176.568 174.900 -0.494 0.000 1.168 152 G CA 1.402 46.115 45.100 -0.644 0.000 0.771 152 G HN 0.711 nan 8.290 nan 0.000 0.551 153 A N 0.776 123.331 122.820 -0.441 0.000 1.851 153 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 153 A C 2.475 179.909 177.584 -0.251 0.000 1.195 153 A CA 1.542 53.371 52.037 -0.346 0.000 0.622 153 A CB -0.573 18.268 19.000 -0.265 0.000 0.831 153 A HN 0.347 nan 8.150 nan 0.000 0.444 154 L N -1.095 120.030 121.223 -0.164 0.000 2.046 154 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 154 L C 2.866 179.669 176.870 -0.112 0.000 1.077 154 L CA 1.626 56.402 54.840 -0.106 0.000 0.747 154 L CB -0.617 41.407 42.059 -0.059 0.000 0.896 154 L HN 0.525 nan 8.230 nan 0.000 0.432 155 M N 0.382 119.911 119.600 -0.119 0.000 2.086 155 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 155 M C 2.300 178.585 176.300 -0.025 0.000 1.067 155 M CA 2.022 57.291 55.300 -0.050 0.000 1.116 155 M CB -0.311 32.253 32.600 -0.061 0.000 1.348 155 M HN 0.179 nan 8.290 nan 0.000 0.407 156 I N 0.514 121.019 120.570 -0.109 0.000 2.226 156 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 156 I C 2.631 178.609 176.117 -0.231 0.000 1.100 156 I CA 1.145 62.361 61.300 -0.141 0.000 1.374 156 I CB -0.629 37.160 38.000 -0.353 0.000 1.057 156 I HN 0.344 nan 8.210 nan 0.000 0.413 157 A N 0.932 123.563 122.820 -0.315 0.000 1.877 157 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 157 A C 2.280 179.855 177.584 -0.015 0.000 1.186 157 A CA 1.327 53.229 52.037 -0.226 0.000 0.620 157 A CB -0.835 18.067 19.000 -0.163 0.000 0.822 157 A HN 0.365 nan 8.150 nan 0.000 0.443 158 L N -0.826 120.388 121.223 -0.015 0.000 2.083 158 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 158 L C 2.404 179.308 176.870 0.057 0.000 1.083 158 L CA 1.620 56.475 54.840 0.025 0.000 0.752 158 L CB -0.329 41.707 42.059 -0.038 0.000 0.899 158 L HN 0.357 nan 8.230 nan 0.000 0.433 159 K N -0.009 120.426 120.400 0.059 0.000 2.366 159 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 159 K C -0.019 176.654 176.600 0.122 0.000 1.044 159 K CA 0.654 56.996 56.287 0.092 0.000 0.973 159 K CB 0.045 32.634 32.500 0.149 0.000 0.767 159 K HN 0.337 nan 8.250 nan 0.000 0.475 160 N N 0.037 118.818 118.700 0.134 0.000 2.703 160 N HA 0.115 4.855 4.740 -0.000 0.000 0.283 160 N C -2.484 173.147 175.510 0.202 0.000 1.851 160 N CA -1.036 52.118 53.050 0.173 0.000 0.826 160 N CB 1.423 40.059 38.487 0.248 0.000 1.239 160 N HN -0.162 nan 8.380 nan 0.000 0.495 161 P HA -0.210 nan 4.420 nan 0.000 0.216 161 P C 1.080 178.455 177.300 0.125 0.000 1.150 161 P CA 1.317 64.507 63.100 0.149 0.000 0.843 161 P CB 0.317 32.102 31.700 0.141 0.000 0.787 162 Q N -1.222 118.632 119.800 0.090 0.000 2.425 162 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 162 Q C 0.741 176.748 176.000 0.011 0.000 0.933 162 Q CA 0.925 56.756 55.803 0.047 0.000 0.939 162 Q CB -0.235 28.519 28.738 0.027 0.000 1.044 162 Q HN 0.382 nan 8.270 nan 0.000 0.513 163 D N -1.042 119.365 120.400 0.011 0.000 2.379 163 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 163 D C -0.344 175.727 176.300 -0.381 0.000 1.065 163 D CA 0.321 54.216 54.000 -0.175 0.000 0.848 163 D CB 0.415 41.072 40.800 -0.239 0.000 0.949 163 D HN 0.136 nan 8.370 nan 0.000 0.509 164 Y N -0.014 120.281 120.300 -0.008 0.000 2.391 164 Y HA 0.167 4.717 4.550 -0.000 0.000 0.341 164 Y C 1.315 177.224 175.900 0.014 0.000 0.965 164 Y CA -1.001 57.100 58.100 0.002 0.000 1.067 164 Y CB 2.089 40.545 38.460 -0.006 0.000 1.199 164 Y HN -0.314 nan 8.280 nan 0.000 0.450 165 V N -0.902 119.101 119.914 0.148 0.000 2.719 165 V HA 0.122 4.241 4.120 -0.000 0.000 0.252 165 V C 0.320 176.429 176.094 0.026 0.000 1.065 165 V CA 1.207 63.563 62.300 0.093 0.000 1.086 165 V CB -0.491 31.403 31.823 0.118 0.000 0.700 165 V HN 0.669 nan 8.190 nan 0.000 0.467 166 S N -1.338 114.431 115.700 0.115 0.000 2.587 166 S HA 0.874 5.344 4.470 -0.000 0.000 0.269 166 S C -0.805 173.981 174.600 0.309 0.000 1.154 166 S CA -0.206 58.044 58.200 0.083 0.000 0.824 166 S CB 1.482 64.626 63.200 -0.092 0.000 1.118 166 S HN 1.641 nan 8.310 nan 0.000 0.462 167 A N 0.683 123.742 122.820 0.399 0.000 2.515 167 A HA 0.983 5.303 4.320 -0.000 0.000 0.298 167 A C -0.336 177.534 177.584 0.477 0.000 1.059 167 A CA -0.225 52.052 52.037 0.401 0.000 0.698 167 A CB 1.515 20.590 19.000 0.124 0.000 1.289 167 A HN 2.213 nan 8.150 nan 0.000 0.404 168 S N -0.198 115.764 115.700 0.438 0.000 2.638 168 S HA 0.982 5.452 4.470 -0.000 0.000 0.274 168 S C -0.609 174.130 174.600 0.232 0.000 1.157 168 S CA -0.128 58.238 58.200 0.276 0.000 0.826 168 S CB 1.563 64.967 63.200 0.340 0.000 1.139 168 S HN 2.596 nan 8.310 nan 0.000 0.474 169 A N 0.379 123.295 122.820 0.160 0.000 2.605 169 A HA 0.746 5.066 4.320 -0.000 0.000 0.294 169 A C -2.045 175.567 177.584 0.047 0.000 1.062 169 A CA -0.729 51.382 52.037 0.123 0.000 0.682 169 A CB 0.765 19.796 19.000 0.052 0.000 1.278 169 A HN 0.727 nan 8.150 nan 0.000 0.410 170 F N 1.368 121.384 119.950 0.110 0.000 2.444 170 F HA 0.481 5.007 4.527 -0.000 0.000 0.342 170 F C 1.204 177.167 175.800 0.273 0.000 1.121 170 F CA 0.227 58.355 58.000 0.214 0.000 0.997 170 F CB 2.004 41.106 39.000 0.171 0.000 1.130 170 F HN 0.727 nan 8.300 nan 0.000 0.454 171 S N 1.873 117.866 115.700 0.489 0.000 3.491 171 S HA -0.147 4.323 4.470 -0.000 0.000 0.371 171 S C -2.450 172.285 174.600 0.225 0.000 0.980 171 S CA -0.161 58.261 58.200 0.369 0.000 1.204 171 S CB -2.061 61.419 63.200 0.467 0.000 0.915 171 S HN 0.437 nan 8.310 nan 0.000 0.482 172 P HA 0.288 nan 4.420 nan 0.000 0.272 172 P C 0.031 177.419 177.300 0.148 0.000 1.223 172 P CA -0.383 62.790 63.100 0.121 0.000 0.784 172 P CB 0.558 32.313 31.700 0.092 0.000 0.923 173 I N 2.982 123.651 120.570 0.165 0.000 2.260 173 I HA -0.005 4.165 4.170 -0.000 0.000 0.297 173 I C 1.843 178.061 176.117 0.168 0.000 1.143 173 I CA -0.343 61.056 61.300 0.167 0.000 1.271 173 I CB 0.575 38.673 38.000 0.165 0.000 1.461 173 I HN 0.176 nan 8.210 nan 0.000 0.530 174 V N 1.843 121.837 119.914 0.133 0.000 3.041 174 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 174 V C 0.937 177.111 176.094 0.134 0.000 1.105 174 V CA 1.198 63.572 62.300 0.124 0.000 1.125 174 V CB -0.446 31.421 31.823 0.074 0.000 0.730 174 V HN 0.883 nan 8.190 nan 0.000 0.479 175 N N 0.870 119.644 118.700 0.122 0.000 2.703 175 N HA 0.314 5.053 4.740 -0.000 0.000 0.283 175 N C -1.800 173.788 175.510 0.130 0.000 1.851 175 N CA -1.093 52.035 53.050 0.130 0.000 0.826 175 N CB 1.316 39.858 38.487 0.092 0.000 1.239 175 N HN 0.227 nan 8.380 nan 0.000 0.495 176 P HA -0.209 nan 4.420 nan 0.000 0.218 176 P C 1.343 178.682 177.300 0.065 0.000 1.150 176 P CA 1.068 64.166 63.100 -0.002 0.000 0.841 176 P CB 0.383 31.992 31.700 -0.151 0.000 0.784 177 I N -0.476 120.282 120.570 0.312 0.000 2.454 177 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 177 I C 1.271 177.546 176.117 0.263 0.000 1.156 177 I CA 1.145 62.705 61.300 0.432 0.000 1.433 177 I CB -0.481 37.779 38.000 0.434 0.000 1.082 177 I HN -0.042 nan 8.210 nan 0.000 0.432 178 N N 0.496 119.287 118.700 0.152 0.000 2.389 178 N HA 0.154 4.894 4.740 -0.000 0.000 0.260 178 N C -0.653 174.882 175.510 0.041 0.000 1.191 178 N CA 0.042 53.148 53.050 0.093 0.000 0.885 178 N CB 0.570 39.102 38.487 0.074 0.000 1.162 178 N HN 0.331 nan 8.380 nan 0.000 0.512 179 C N -3.126 116.185 119.300 0.018 0.000 3.086 179 C HA 0.529 4.989 4.460 -0.000 0.000 0.311 179 C C -1.828 173.126 174.990 -0.060 0.000 1.260 179 C CA -1.674 57.323 59.018 -0.036 0.000 1.426 179 C CB 2.261 29.974 27.740 -0.046 0.000 1.826 179 C HN -0.075 nan 8.230 nan 0.000 0.474 180 P HA -0.105 nan 4.420 nan 0.000 0.216 180 P C 1.312 178.595 177.300 -0.028 0.000 1.157 180 P CA 1.985 65.036 63.100 -0.081 0.000 0.880 180 P CB -0.057 31.575 31.700 -0.114 0.000 0.791 181 W N -0.156 121.056 121.300 -0.146 0.000 2.338 181 W HA -0.036 4.623 4.660 -0.000 0.000 0.304 181 W C 2.610 178.848 176.519 -0.468 0.000 1.212 181 W CA 1.718 58.958 57.345 -0.174 0.000 1.264 181 W CB -2.026 27.443 29.460 0.015 0.000 1.142 181 W HN 0.005 nan 8.180 nan 0.000 0.512 182 G N -0.162 108.483 108.800 -0.259 0.000 2.394 182 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 182 G C 1.629 175.966 174.900 -0.939 0.000 1.176 182 G CA 1.529 46.113 45.100 -0.860 0.000 0.786 182 G HN 0.085 nan 8.290 nan 0.000 0.533 183 V N 1.063 120.711 119.914 -0.443 0.000 2.252 183 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 183 V C 2.689 178.519 176.094 -0.441 0.000 1.056 183 V CA 2.491 64.607 62.300 -0.307 0.000 1.022 183 V CB -0.509 31.300 31.823 -0.023 0.000 0.641 183 V HN 0.452 nan 8.190 nan 0.000 0.445 184 K N 0.064 120.213 120.400 -0.418 0.000 2.009 184 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 184 K C 2.222 178.377 176.600 -0.742 0.000 1.049 184 K CA 1.716 57.701 56.287 -0.503 0.000 0.929 184 K CB -0.407 31.847 32.500 -0.409 0.000 0.714 184 K HN 0.412 nan 8.250 nan 0.000 0.440 185 A N 0.723 123.027 122.820 -0.860 0.000 1.877 185 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 185 A C 2.075 179.259 177.584 -0.667 0.000 1.186 185 A CA 1.438 52.909 52.037 -0.943 0.000 0.620 185 A CB -0.960 16.922 19.000 -1.863 0.000 0.822 185 A HN 0.438 nan 8.150 nan 0.000 0.443 186 F N 0.179 119.595 119.950 -0.890 0.000 2.171 186 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 186 F C 2.781 178.109 175.800 -0.786 0.000 1.090 186 F CA 1.065 58.435 58.000 -1.051 0.000 1.293 186 F CB -0.456 37.352 39.000 -1.987 0.000 1.013 186 F HN 0.182 nan 8.300 nan 0.000 0.486 187 T N -0.427 113.863 114.554 -0.440 0.000 2.708 187 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 187 T C 2.195 176.817 174.700 -0.130 0.000 1.037 187 T CA 1.353 63.417 62.100 -0.060 0.000 1.146 187 T CB -0.859 67.975 68.868 -0.057 0.000 0.865 187 T HN 0.438 nan 8.240 nan 0.000 0.435 188 G N -0.344 108.214 108.800 -0.403 0.000 2.404 188 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 188 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 188 G C 1.283 176.134 174.900 -0.081 0.000 1.174 188 G CA 0.369 45.230 45.100 -0.397 0.000 0.780 188 G HN 0.551 nan 8.290 nan 0.000 0.537 189 Y N 0.064 120.334 120.300 -0.051 0.000 2.243 189 Y HA 0.158 4.708 4.550 -0.000 0.000 0.293 189 Y C 2.553 178.474 175.900 0.035 0.000 1.124 189 Y CA 0.322 58.395 58.100 -0.045 0.000 1.159 189 Y CB 0.066 38.460 38.460 -0.110 0.000 1.008 189 Y HN 0.038 nan 8.280 nan 0.000 0.527 190 L N -1.070 120.259 121.223 0.176 0.000 2.590 190 L HA 0.407 4.747 4.340 -0.000 0.000 0.227 190 L C 0.863 177.899 176.870 0.277 0.000 1.099 190 L CA 0.295 55.254 54.840 0.199 0.000 0.872 190 L CB -0.044 42.096 42.059 0.135 0.000 1.088 190 L HN 0.304 nan 8.230 nan 0.000 0.479 191 G N 0.077 109.036 108.800 0.266 0.000 2.655 191 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.680 191 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.680 191 G C 0.402 175.517 174.900 0.358 0.000 1.302 191 G CA -0.268 44.981 45.100 0.249 0.000 0.872 191 G HN 0.065 nan 8.290 nan 0.000 0.540 192 A N -0.819 122.122 122.820 0.202 0.000 2.066 192 A HA 0.284 4.603 4.320 -0.000 0.000 0.218 192 A C 1.273 178.837 177.584 -0.033 0.000 1.157 192 A CA 1.896 54.013 52.037 0.134 0.000 0.670 192 A CB -0.187 18.845 19.000 0.053 0.000 0.804 192 A HN 1.002 nan 8.150 nan 0.000 0.453 193 D N 0.549 120.933 120.400 -0.027 0.000 2.348 193 D HA 0.098 4.738 4.640 -0.000 0.000 0.259 193 D C 0.855 176.887 176.300 -0.447 0.000 1.296 193 D CA 0.209 54.110 54.000 -0.164 0.000 0.931 193 D CB 0.376 41.140 40.800 -0.060 0.000 1.067 193 D HN 0.296 nan 8.370 nan 0.000 0.503 194 K N 1.285 121.214 120.400 -0.785 0.000 2.360 194 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 194 K C 1.819 178.038 176.600 -0.635 0.000 1.046 194 K CA 1.266 56.755 56.287 -1.330 0.000 0.945 194 K CB 0.008 31.886 32.500 -1.037 0.000 0.750 194 K HN 0.517 nan 8.250 nan 0.000 0.464 195 T N -1.261 113.094 114.554 -0.332 0.000 2.962 195 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 195 T C 1.946 176.600 174.700 -0.076 0.000 1.088 195 T CA 1.559 63.564 62.100 -0.157 0.000 1.127 195 T CB -0.521 68.282 68.868 -0.109 0.000 0.883 195 T HN 0.264 nan 8.240 nan 0.000 0.493 196 T N -3.094 111.439 114.554 -0.036 0.000 3.129 196 T HA 0.081 4.430 4.350 -0.000 0.000 0.251 196 T C 1.161 175.995 174.700 0.224 0.000 1.117 196 T CA -0.353 61.800 62.100 0.089 0.000 1.034 196 T CB -0.495 68.459 68.868 0.144 0.000 0.968 196 T HN 0.450 nan 8.240 nan 0.000 0.526 197 W N 1.532 122.757 121.300 -0.125 0.000 2.576 197 W HA 0.573 5.233 4.660 -0.000 0.000 0.275 197 W C 2.711 179.114 176.519 -0.193 0.000 1.241 197 W CA -0.732 56.449 57.345 -0.273 0.000 1.328 197 W CB -1.254 28.098 29.460 -0.181 0.000 1.092 197 W HN 0.367 nan 8.180 nan 0.000 0.586 198 A N 1.360 124.254 122.820 0.124 0.000 1.958 198 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 198 A C 2.010 179.585 177.584 -0.015 0.000 1.178 198 A CA 2.327 54.402 52.037 0.063 0.000 0.642 198 A CB -1.109 17.902 19.000 0.018 0.000 0.816 198 A HN 0.549 nan 8.150 nan 0.000 0.453 199 Q N -2.247 117.470 119.800 -0.139 0.000 2.500 199 Q HA -0.116 4.224 4.340 -0.000 0.000 0.213 199 Q C 0.647 176.387 176.000 -0.434 0.000 0.974 199 Q CA 1.493 57.102 55.803 -0.324 0.000 0.918 199 Q CB -0.362 28.076 28.738 -0.499 0.000 0.980 199 Q HN 0.805 nan 8.270 nan 0.000 0.505 200 Y N -0.027 120.246 120.300 -0.046 0.000 2.612 200 Y HA 0.297 4.847 4.550 -0.000 0.000 0.250 200 Y C -0.156 175.918 175.900 0.290 0.000 1.175 200 Y CA -0.853 57.286 58.100 0.065 0.000 1.205 200 Y CB 0.984 39.428 38.460 -0.026 0.000 1.201 200 Y HN 0.114 nan 8.280 nan 0.000 0.532 201 D N -0.172 120.414 120.400 0.310 0.000 2.349 201 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 201 D C 0.582 177.004 176.300 0.204 0.000 1.071 201 D CA 0.144 54.344 54.000 0.334 0.000 0.832 201 D CB 1.889 42.865 40.800 0.293 0.000 1.086 201 D HN 0.043 nan 8.370 nan 0.000 0.504 202 S N 2.084 117.911 115.700 0.212 0.000 2.374 202 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 202 S C 1.989 176.601 174.600 0.020 0.000 1.037 202 S CA 0.930 59.181 58.200 0.086 0.000 1.024 202 S CB -0.106 63.142 63.200 0.080 0.000 0.861 202 S HN 0.693 nan 8.310 nan 0.000 0.456 203 C N 1.670 121.001 119.300 0.052 0.000 2.446 203 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 203 C C 2.725 177.723 174.990 0.014 0.000 1.275 203 C CA 0.392 59.420 59.018 0.017 0.000 1.727 203 C CB -0.848 26.919 27.740 0.043 0.000 2.010 203 C HN 0.492 nan 8.230 nan 0.000 0.486 204 K N 0.910 121.338 120.400 0.047 0.000 2.057 204 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 204 K C 1.873 178.478 176.600 0.009 0.000 1.049 204 K CA 1.205 57.513 56.287 0.035 0.000 0.931 204 K CB -0.751 31.783 32.500 0.057 0.000 0.714 204 K HN 0.517 nan 8.250 nan 0.000 0.440 205 L N 0.485 121.710 121.223 0.005 0.000 2.017 205 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 205 L C 2.793 179.633 176.870 -0.051 0.000 1.073 205 L CA 1.164 55.993 54.840 -0.019 0.000 0.745 205 L CB -0.379 41.671 42.059 -0.016 0.000 0.894 205 L HN 0.178 nan 8.230 nan 0.000 0.432 206 M N -0.261 119.270 119.600 -0.115 0.000 2.108 206 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 206 M C 2.333 178.574 176.300 -0.099 0.000 1.066 206 M CA 2.035 57.198 55.300 -0.228 0.000 1.107 206 M CB -0.156 32.229 32.600 -0.358 0.000 1.356 206 M HN 0.282 nan 8.290 nan 0.000 0.406 207 A N 1.010 123.802 122.820 -0.046 0.000 2.032 207 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 207 A C 1.771 179.378 177.584 0.038 0.000 1.165 207 A CA 2.111 54.150 52.037 0.003 0.000 0.645 207 A CB -0.729 18.276 19.000 0.007 0.000 0.807 207 A HN 0.768 nan 8.150 nan 0.000 0.453 208 K N -0.948 119.474 120.400 0.036 0.000 2.455 208 K HA 0.643 4.963 4.320 -0.000 0.000 0.206 208 K C 0.280 176.940 176.600 0.100 0.000 1.027 208 K CA 0.251 56.573 56.287 0.059 0.000 1.113 208 K CB 0.209 32.729 32.500 0.032 0.000 0.850 208 K HN 0.217 nan 8.250 nan 0.000 0.503 209 A N 1.584 124.493 122.820 0.149 0.000 2.407 209 A HA 0.145 4.464 4.320 -0.000 0.000 0.248 209 A C -0.221 177.576 177.584 0.356 0.000 1.082 209 A CA -0.279 51.919 52.037 0.269 0.000 0.785 209 A CB 0.250 19.465 19.000 0.359 0.000 1.020 209 A HN 0.246 nan 8.150 nan 0.000 0.489 210 E N 1.146 121.505 120.200 0.266 0.000 2.227 210 E HA 0.102 4.452 4.350 -0.000 0.000 0.282 210 E C 0.830 177.382 176.600 -0.080 0.000 1.015 210 E CA -0.402 56.062 56.400 0.107 0.000 0.823 210 E CB 1.554 31.282 29.700 0.048 0.000 1.081 210 E HN 0.779 nan 8.360 nan 0.000 0.396 211 Q N 2.495 122.060 119.800 -0.391 0.000 2.082 211 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 211 Q C 1.698 177.280 176.000 -0.698 0.000 1.002 211 Q CA 2.841 58.057 55.803 -0.978 0.000 0.868 211 Q CB -0.317 28.116 28.738 -0.508 0.000 0.931 211 Q HN 0.571 nan 8.270 nan 0.000 0.414 212 S N -0.975 114.545 115.700 -0.300 0.000 2.547 212 S HA -0.017 4.452 4.470 -0.000 0.000 0.235 212 S C 1.081 175.636 174.600 -0.076 0.000 0.980 212 S CA 0.895 58.997 58.200 -0.163 0.000 0.941 212 S CB -0.135 63.009 63.200 -0.093 0.000 0.763 212 S HN 0.379 nan 8.310 nan 0.000 0.532 213 N N 0.415 119.102 118.700 -0.022 0.000 2.236 213 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 213 N C -0.528 175.114 175.510 0.220 0.000 1.114 213 N CA -0.155 52.956 53.050 0.101 0.000 0.859 213 N CB -0.050 38.519 38.487 0.137 0.000 0.982 213 N HN 0.594 nan 8.380 nan 0.000 0.493 214 Y N 1.277 121.538 120.300 -0.065 0.000 2.610 214 Y HA 0.056 4.606 4.550 -0.000 0.000 0.332 214 Y C 0.463 176.228 175.900 -0.226 0.000 1.201 214 Y CA -0.707 57.230 58.100 -0.272 0.000 1.465 214 Y CB 0.438 38.617 38.460 -0.468 0.000 1.283 214 Y HN -0.071 nan 8.280 nan 0.000 0.563 215 L N 2.464 123.634 121.223 -0.088 0.000 2.393 215 L HA 0.680 5.020 4.340 -0.000 0.000 0.260 215 L C -3.144 173.659 176.870 -0.113 0.000 1.002 215 L CA -3.302 51.494 54.840 -0.074 0.000 0.818 215 L CB 0.795 42.867 42.059 0.022 0.000 1.369 215 L HN 0.196 nan 8.230 nan 0.000 0.412 216 P HA 0.297 nan 4.420 nan 0.000 0.262 216 P C -0.932 176.462 177.300 0.158 0.000 1.182 216 P CA 0.613 63.614 63.100 -0.165 0.000 0.761 216 P CB 0.332 31.537 31.700 -0.824 0.000 0.795 217 M N 3.038 122.792 119.600 0.257 0.000 2.378 217 M HA 0.428 4.908 4.480 -0.000 0.000 0.289 217 M C -1.257 174.978 176.300 -0.109 0.000 1.136 217 M CA -0.900 54.509 55.300 0.181 0.000 0.917 217 M CB 2.434 35.130 32.600 0.160 0.000 1.669 217 M HN 0.142 nan 8.290 nan 0.000 0.461 218 L N 4.077 125.049 121.223 -0.418 0.000 2.410 218 L HA 0.841 5.181 4.340 -0.000 0.000 0.270 218 L C -1.807 174.815 176.870 -0.412 0.000 0.983 218 L CA -0.505 53.908 54.840 -0.711 0.000 0.822 218 L CB 2.074 43.160 42.059 -1.622 0.000 1.285 218 L HN 0.501 nan 8.230 nan 0.000 0.409 219 V N 3.473 123.218 119.914 -0.283 0.000 2.588 219 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 219 V C -0.403 175.602 176.094 -0.149 0.000 1.042 219 V CA -0.445 61.768 62.300 -0.146 0.000 0.877 219 V CB 2.094 33.878 31.823 -0.066 0.000 0.996 219 V HN 0.860 nan 8.190 nan 0.000 0.425 220 S N 3.614 119.238 115.700 -0.125 0.000 2.478 220 S HA 0.676 5.146 4.470 -0.000 0.000 0.312 220 S C -0.779 173.965 174.600 0.240 0.000 1.094 220 S CA -0.575 57.593 58.200 -0.054 0.000 1.081 220 S CB 1.583 64.632 63.200 -0.252 0.000 1.007 220 S HN 0.748 nan 8.310 nan 0.000 0.475 221 Q N 1.942 121.854 119.800 0.186 0.000 2.274 221 Q HA 0.576 4.915 4.340 -0.000 0.000 0.268 221 Q C -0.278 175.676 176.000 -0.077 0.000 1.015 221 Q CA -0.334 55.544 55.803 0.126 0.000 0.775 221 Q CB 1.345 30.131 28.738 0.079 0.000 1.256 221 Q HN 0.770 nan 8.270 nan 0.000 0.442 222 G N 2.161 110.707 108.800 -0.423 0.000 2.403 222 G HA2 0.230 4.190 3.960 -0.000 0.000 0.259 222 G HA3 0.230 4.190 3.960 -0.000 0.000 0.259 222 G C 0.138 174.972 174.900 -0.109 0.000 1.244 222 G CA -0.125 44.753 45.100 -0.370 0.000 0.849 222 G HN 0.884 nan 8.290 nan 0.000 0.532 223 D N 0.239 120.622 120.400 -0.028 0.000 2.349 223 D HA 0.142 4.781 4.640 -0.000 0.000 0.224 223 D C 1.494 177.787 176.300 -0.012 0.000 1.029 223 D CA 0.583 54.578 54.000 -0.008 0.000 0.879 223 D CB 0.356 41.160 40.800 0.007 0.000 0.906 223 D HN 0.331 nan 8.370 nan 0.000 0.528 224 A N 0.025 122.835 122.820 -0.018 0.000 2.535 224 A HA 0.113 4.433 4.320 -0.000 0.000 0.273 224 A C 0.400 177.976 177.584 -0.014 0.000 1.267 224 A CA -0.487 51.537 52.037 -0.021 0.000 0.940 224 A CB -0.085 18.901 19.000 -0.024 0.000 1.101 224 A HN 0.103 nan 8.150 nan 0.000 0.521 225 D N 1.478 121.880 120.400 0.002 0.000 2.339 225 D HA -0.029 4.611 4.640 -0.000 0.000 0.256 225 D C 1.003 177.278 176.300 -0.042 0.000 1.214 225 D CA -0.108 53.928 54.000 0.060 0.000 0.877 225 D CB 0.593 41.486 40.800 0.155 0.000 1.111 225 D HN 0.470 nan 8.370 nan 0.000 0.478 226 N N 3.637 122.226 118.700 -0.185 0.000 2.430 226 N HA -0.203 4.536 4.740 -0.000 0.000 0.186 226 N C 1.033 176.252 175.510 -0.485 0.000 1.032 226 N CA 0.951 53.767 53.050 -0.390 0.000 0.893 226 N CB -0.317 37.821 38.487 -0.580 0.000 0.957 226 N HN 0.383 nan 8.380 nan 0.000 0.442 227 F N -0.082 119.777 119.950 -0.151 0.000 2.695 227 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 227 F C 1.933 177.631 175.800 -0.169 0.000 1.091 227 F CA -0.814 57.036 58.000 -0.250 0.000 1.300 227 F CB -0.029 38.727 39.000 -0.406 0.000 1.071 227 F HN -0.098 nan 8.300 nan 0.000 0.578 228 L N 0.886 122.142 121.223 0.055 0.000 1.976 228 L HA -0.290 4.050 4.340 -0.000 0.000 0.223 228 L C 1.949 178.824 176.870 0.009 0.000 1.081 228 L CA 2.161 57.029 54.840 0.047 0.000 0.784 228 L CB -0.694 41.379 42.059 0.024 0.000 0.896 228 L HN 0.063 nan 8.230 nan 0.000 0.438 229 D N -1.335 119.052 120.400 -0.021 0.000 2.194 229 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 229 D C 2.021 178.291 176.300 -0.049 0.000 0.964 229 D CA 1.286 55.268 54.000 -0.030 0.000 0.846 229 D CB 0.135 40.915 40.800 -0.035 0.000 0.962 229 D HN 0.634 nan 8.370 nan 0.000 0.490 230 E N 0.008 120.161 120.200 -0.078 0.000 2.122 230 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 230 E C 1.634 178.134 176.600 -0.166 0.000 0.977 230 E CA 0.628 56.958 56.400 -0.116 0.000 0.820 230 E CB 0.401 30.016 29.700 -0.143 0.000 0.770 230 E HN 0.084 nan 8.360 nan 0.000 0.462 231 Q N -0.497 119.181 119.800 -0.202 0.000 2.511 231 Q HA 0.115 4.454 4.340 -0.000 0.000 0.236 231 Q C 2.370 178.339 176.000 -0.051 0.000 0.893 231 Q CA 0.175 55.825 55.803 -0.254 0.000 0.947 231 Q CB 0.364 28.668 28.738 -0.723 0.000 1.110 231 Q HN 0.299 nan 8.270 nan 0.000 0.591 232 L N 0.902 122.130 121.223 0.009 0.000 2.084 232 L HA 0.043 4.382 4.340 -0.000 0.000 0.202 232 L C 0.355 177.262 176.870 0.060 0.000 1.074 232 L CA 0.435 55.323 54.840 0.079 0.000 0.757 232 L CB -0.491 41.646 42.059 0.131 0.000 0.918 232 L HN 0.094 nan 8.230 nan 0.000 0.444 233 K N -0.522 119.901 120.400 0.038 0.000 3.451 233 K HA -0.171 4.149 4.320 -0.000 0.000 0.273 233 K C -1.811 174.811 176.600 0.037 0.000 0.944 233 K CA 0.260 56.565 56.287 0.030 0.000 0.734 233 K CB -1.172 31.343 32.500 0.024 0.000 1.437 233 K HN 0.314 nan 8.250 nan 0.000 0.454 234 P HA -0.255 nan 4.420 nan 0.000 0.216 234 P C 0.996 178.308 177.300 0.020 0.000 1.150 234 P CA 1.338 64.459 63.100 0.036 0.000 0.843 234 P CB 0.146 31.868 31.700 0.037 0.000 0.787 235 Q N -0.234 119.576 119.800 0.016 0.000 2.234 235 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 235 Q C 1.871 177.877 176.000 0.011 0.000 0.980 235 Q CA 1.069 56.878 55.803 0.010 0.000 0.869 235 Q CB -1.227 27.516 28.738 0.008 0.000 0.912 235 Q HN 0.364 nan 8.270 nan 0.000 0.436 236 N N 0.456 119.166 118.700 0.017 0.000 2.166 236 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 236 N C 1.567 177.084 175.510 0.012 0.000 1.019 236 N CA 0.611 53.672 53.050 0.018 0.000 0.856 236 N CB -0.274 38.231 38.487 0.029 0.000 0.993 236 N HN 0.146 nan 8.380 nan 0.000 0.426 237 L N 0.071 121.299 121.223 0.008 0.000 2.179 237 L HA 0.061 4.400 4.340 -0.000 0.000 0.208 237 L C 1.761 178.619 176.870 -0.021 0.000 1.096 237 L CA 0.849 55.682 54.840 -0.012 0.000 0.779 237 L CB -0.260 41.791 42.059 -0.014 0.000 0.922 237 L HN -0.087 nan 8.230 nan 0.000 0.443 238 V N 0.030 119.939 119.914 -0.008 0.000 2.392 238 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 238 V C 2.756 178.849 176.094 -0.001 0.000 1.059 238 V CA 1.610 63.907 62.300 -0.006 0.000 1.051 238 V CB -1.331 30.491 31.823 -0.002 0.000 0.658 238 V HN 0.580 nan 8.190 nan 0.000 0.455 239 A N -0.141 122.680 122.820 0.001 0.000 1.877 239 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 239 A C 2.399 179.986 177.584 0.004 0.000 1.186 239 A CA 2.154 54.195 52.037 0.006 0.000 0.620 239 A CB -0.734 18.270 19.000 0.008 0.000 0.822 239 A HN 0.331 nan 8.150 nan 0.000 0.443 240 V N -0.000 119.910 119.914 -0.006 0.000 2.295 240 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 240 V C 3.078 179.162 176.094 -0.016 0.000 1.049 240 V CA 1.994 64.285 62.300 -0.014 0.000 1.024 240 V CB -1.391 30.410 31.823 -0.037 0.000 0.648 240 V HN 0.626 nan 8.190 nan 0.000 0.447 241 A N -0.114 122.688 122.820 -0.029 0.000 1.917 241 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 241 A C 2.232 179.841 177.584 0.040 0.000 1.182 241 A CA 2.527 54.566 52.037 0.003 0.000 0.633 241 A CB -0.530 18.476 19.000 0.009 0.000 0.819 241 A HN 0.470 nan 8.150 nan 0.000 0.448 242 K N -0.049 120.368 120.400 0.028 0.000 2.057 242 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 242 K C 2.190 178.816 176.600 0.045 0.000 1.050 242 K CA 1.863 58.171 56.287 0.035 0.000 0.935 242 K CB -0.361 32.154 32.500 0.024 0.000 0.715 242 K HN 0.658 nan 8.250 nan 0.000 0.439 243 Q N -0.179 119.645 119.800 0.040 0.000 2.170 243 Q HA -0.088 4.251 4.340 -0.000 0.000 0.203 243 Q C 1.161 177.205 176.000 0.074 0.000 0.976 243 Q CA 1.076 56.907 55.803 0.047 0.000 0.858 243 Q CB 0.084 28.844 28.738 0.037 0.000 0.907 243 Q HN 0.113 nan 8.270 nan 0.000 0.433 244 K N 0.247 120.699 120.400 0.088 0.000 2.374 244 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 244 K C -0.350 176.371 176.600 0.203 0.000 1.023 244 K CA 0.221 56.601 56.287 0.154 0.000 1.103 244 K CB 0.651 33.233 32.500 0.137 0.000 0.848 244 K HN 0.129 nan 8.250 nan 0.000 0.528 245 D N 0.289 120.769 120.400 0.134 0.000 2.945 245 D HA -0.251 4.389 4.640 -0.000 0.000 0.225 245 D C -0.379 175.977 176.300 0.093 0.000 1.158 245 D CA 0.753 54.833 54.000 0.133 0.000 0.805 245 D CB -1.739 39.166 40.800 0.175 0.000 1.098 245 D HN 0.305 nan 8.370 nan 0.000 0.426 246 Y N 1.433 121.632 120.300 -0.168 0.000 2.526 246 Y HA 0.158 4.707 4.550 -0.000 0.000 0.330 246 Y C -1.306 174.492 175.900 -0.170 0.000 1.156 246 Y CA -1.127 56.725 58.100 -0.413 0.000 1.419 246 Y CB 0.787 38.970 38.460 -0.461 0.000 1.250 246 Y HN -0.129 nan 8.280 nan 0.000 0.540 247 P HA -0.006 nan 4.420 nan 0.000 0.232 247 P C -1.010 176.312 177.300 0.036 0.000 1.738 247 P CA 0.168 63.204 63.100 -0.107 0.000 0.948 247 P CB -0.329 31.277 31.700 -0.156 0.000 1.943 248 L N 1.122 122.414 121.223 0.116 0.000 2.282 248 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 248 L C -0.426 176.450 176.870 0.010 0.000 1.033 248 L CA 0.112 55.008 54.840 0.094 0.000 0.807 248 L CB 1.621 43.740 42.059 0.099 0.000 1.209 248 L HN -0.168 nan 8.230 nan 0.000 0.423 249 T N 6.848 121.372 114.554 -0.049 0.000 2.809 249 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 249 T C -0.676 173.949 174.700 -0.125 0.000 1.015 249 T CA -0.133 61.916 62.100 -0.084 0.000 0.954 249 T CB 0.655 69.454 68.868 -0.115 0.000 0.950 249 T HN 0.607 nan 8.240 nan 0.000 0.450 250 L N 3.859 125.031 121.223 -0.085 0.000 2.305 250 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 250 L C -0.498 176.324 176.870 -0.081 0.000 1.013 250 L CA -0.463 54.327 54.840 -0.084 0.000 0.819 250 L CB 1.001 43.033 42.059 -0.045 0.000 1.227 250 L HN 0.561 nan 8.230 nan 0.000 0.417 251 E N 5.599 125.736 120.200 -0.105 0.000 2.199 251 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 251 E C -1.044 175.509 176.600 -0.079 0.000 0.899 251 E CA -0.961 55.377 56.400 -0.102 0.000 0.772 251 E CB 2.039 31.645 29.700 -0.157 0.000 1.155 251 E HN 0.460 nan 8.360 nan 0.000 0.408 252 M N 2.421 121.990 119.600 -0.052 0.000 2.144 252 M HA 0.185 4.665 4.480 -0.000 0.000 0.356 252 M C -0.447 175.834 176.300 -0.031 0.000 1.217 252 M CA -0.417 54.866 55.300 -0.028 0.000 1.087 252 M CB 1.004 33.599 32.600 -0.009 0.000 1.609 252 M HN 0.291 nan 8.290 nan 0.000 0.467 253 Q N 1.881 121.669 119.800 -0.021 0.000 2.398 253 Q HA 0.217 4.557 4.340 -0.000 0.000 0.251 253 Q C -0.050 176.079 176.000 0.214 0.000 0.999 253 Q CA -0.164 55.667 55.803 0.048 0.000 0.874 253 Q CB 1.070 29.776 28.738 -0.053 0.000 1.215 253 Q HN 0.645 nan 8.270 nan 0.000 0.470 254 T N 0.413 115.088 114.554 0.201 0.000 2.888 254 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 254 T C 1.230 176.031 174.700 0.168 0.000 1.001 254 T CA 1.568 63.760 62.100 0.152 0.000 1.147 254 T CB 0.077 69.002 68.868 0.095 0.000 0.931 254 T HN 0.878 nan 8.240 nan 0.000 0.541 255 G N 3.426 112.261 108.800 0.058 0.000 2.217 255 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 255 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 255 G C -0.054 174.760 174.900 -0.142 0.000 0.990 255 G CA 0.163 45.222 45.100 -0.067 0.000 0.627 255 G HN 0.730 nan 8.290 nan 0.000 0.522 256 Y N 2.404 122.713 120.300 0.015 0.000 2.307 256 Y HA 0.512 5.062 4.550 -0.000 0.000 0.324 256 Y C 1.043 176.862 175.900 -0.136 0.000 1.238 256 Y CA -0.134 57.962 58.100 -0.008 0.000 1.280 256 Y CB 0.893 39.386 38.460 0.055 0.000 1.248 256 Y HN 0.373 nan 8.280 nan 0.000 0.508 257 D N -0.842 119.626 120.400 0.113 0.000 2.570 257 D HA 0.079 4.719 4.640 -0.000 0.000 0.266 257 D C 0.297 176.713 176.300 0.192 0.000 1.182 257 D CA -0.270 53.799 54.000 0.115 0.000 1.088 257 D CB -0.041 40.858 40.800 0.165 0.000 1.186 257 D HN 0.663 nan 8.370 nan 0.000 0.618 258 H N -1.356 117.870 119.070 0.260 0.000 2.548 258 H HA 0.213 4.768 4.556 -0.000 0.000 0.265 258 H C 0.454 176.076 175.328 0.490 0.000 0.969 258 H CA 0.538 56.862 56.048 0.459 0.000 1.155 258 H CB 0.031 30.141 29.762 0.580 0.000 1.394 258 H HN 0.363 nan 8.280 nan 0.000 0.570 259 S N -1.424 114.532 115.700 0.426 0.000 2.641 259 S HA -0.049 4.421 4.470 -0.000 0.000 0.261 259 S C 0.869 175.517 174.600 0.081 0.000 1.257 259 S CA -0.559 57.831 58.200 0.318 0.000 0.983 259 S CB 0.231 63.717 63.200 0.476 0.000 0.990 259 S HN 0.285 nan 8.310 nan 0.000 0.572 260 Y N -0.301 119.955 120.300 -0.073 0.000 2.583 260 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 260 Y C 1.499 177.254 175.900 -0.241 0.000 1.157 260 Y CA 0.305 58.242 58.100 -0.272 0.000 1.315 260 Y CB -0.579 37.655 38.460 -0.377 0.000 1.021 260 Y HN 0.653 nan 8.280 nan 0.000 0.536 261 F N -1.811 118.200 119.950 0.101 0.000 2.186 261 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 261 F C 2.300 178.193 175.800 0.156 0.000 1.090 261 F CA 1.321 59.379 58.000 0.097 0.000 1.307 261 F CB -0.716 38.364 39.000 0.133 0.000 1.019 261 F HN 0.090 nan 8.300 nan 0.000 0.489 262 F N 0.855 120.971 119.950 0.278 0.000 2.084 262 F HA -0.182 4.345 4.527 -0.000 0.000 0.296 262 F C 2.166 178.016 175.800 0.084 0.000 1.111 262 F CA 1.538 59.712 58.000 0.290 0.000 1.224 262 F CB -0.357 38.841 39.000 0.330 0.000 0.991 262 F HN -0.162 nan 8.300 nan 0.000 0.471 263 I N 0.848 121.120 120.570 -0.497 0.000 2.163 263 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 263 I C 2.711 178.429 176.117 -0.665 0.000 1.085 263 I CA 1.697 62.401 61.300 -0.993 0.000 1.347 263 I CB -0.893 36.360 38.000 -1.245 0.000 1.044 263 I HN 0.344 nan 8.210 nan 0.000 0.408 264 S N -0.102 115.329 115.700 -0.449 0.000 2.442 264 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 264 S C 1.956 176.369 174.600 -0.311 0.000 1.007 264 S CA 1.453 59.433 58.200 -0.368 0.000 0.965 264 S CB -0.475 62.553 63.200 -0.287 0.000 0.773 264 S HN 0.359 nan 8.310 nan 0.000 0.504 265 S N 0.603 116.096 115.700 -0.344 0.000 2.428 265 S HA 0.225 4.695 4.470 -0.000 0.000 0.230 265 S C 0.640 174.679 174.600 -0.935 0.000 1.014 265 S CA 0.808 58.642 58.200 -0.610 0.000 0.957 265 S CB -0.327 62.433 63.200 -0.733 0.000 0.784 265 S HN 0.725 nan 8.310 nan 0.000 0.499 266 F N -0.867 119.019 119.950 -0.107 0.000 2.781 266 F HA 0.421 4.948 4.527 -0.000 0.000 0.322 266 F C 1.218 177.119 175.800 0.168 0.000 1.108 266 F CA -0.537 57.476 58.000 0.021 0.000 1.179 266 F CB 0.049 39.042 39.000 -0.012 0.000 1.072 266 F HN 0.048 nan 8.300 nan 0.000 0.545 267 I N 1.046 121.701 120.570 0.142 0.000 2.361 267 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 267 I C 1.742 177.981 176.117 0.204 0.000 1.133 267 I CA 1.813 63.206 61.300 0.156 0.000 1.413 267 I CB -0.350 37.538 38.000 -0.188 0.000 1.073 267 I HN -0.027 nan 8.210 nan 0.000 0.424 268 D N -0.075 120.389 120.400 0.107 0.000 2.117 268 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 268 D C 2.054 178.471 176.300 0.194 0.000 0.987 268 D CA 1.316 55.381 54.000 0.107 0.000 0.829 268 D CB -0.324 40.497 40.800 0.035 0.000 0.961 268 D HN 0.559 nan 8.370 nan 0.000 0.460 269 Q N -0.139 119.810 119.800 0.248 0.000 2.096 269 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 269 Q C 1.853 178.010 176.000 0.262 0.000 0.982 269 Q CA 1.342 57.290 55.803 0.242 0.000 0.850 269 Q CB -0.054 28.846 28.738 0.269 0.000 0.901 269 Q HN 0.535 nan 8.270 nan 0.000 0.422 270 H N -0.065 119.128 119.070 0.205 0.000 2.389 270 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 270 H C 2.301 177.864 175.328 0.390 0.000 1.081 270 H CA 1.258 57.464 56.048 0.263 0.000 1.345 270 H CB 0.147 30.128 29.762 0.364 0.000 1.393 270 H HN 0.296 nan 8.280 nan 0.000 0.520 271 L N 0.209 121.708 121.223 0.461 0.000 2.017 271 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 271 L C 2.666 179.729 176.870 0.322 0.000 1.073 271 L CA 0.755 55.825 54.840 0.383 0.000 0.745 271 L CB -0.344 41.864 42.059 0.247 0.000 0.894 271 L HN 0.072 nan 8.230 nan 0.000 0.432 272 V N -0.457 119.605 119.914 0.247 0.000 2.407 272 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 272 V C 2.225 178.454 176.094 0.225 0.000 1.055 272 V CA 1.894 64.314 62.300 0.201 0.000 1.049 272 V CB -0.638 31.272 31.823 0.146 0.000 0.662 272 V HN 0.354 nan 8.190 nan 0.000 0.455 273 F N 0.961 120.946 119.950 0.058 0.000 2.046 273 F HA -0.237 4.289 4.527 -0.000 0.000 0.297 273 F C 2.594 178.436 175.800 0.070 0.000 1.123 273 F CA 2.199 60.185 58.000 -0.023 0.000 1.199 273 F CB -0.650 38.212 39.000 -0.231 0.000 0.972 273 F HN 0.259 nan 8.300 nan 0.000 0.474 274 H N -1.661 117.502 119.070 0.155 0.000 2.423 274 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 274 H C 2.141 177.519 175.328 0.084 0.000 1.075 274 H CA 1.652 57.755 56.048 0.091 0.000 1.342 274 H CB -0.958 28.952 29.762 0.247 0.000 1.395 274 H HN 0.477 nan 8.280 nan 0.000 0.530 275 H N 1.277 120.425 119.070 0.131 0.000 2.352 275 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 275 H C 2.481 177.769 175.328 -0.067 0.000 1.097 275 H CA 2.156 58.238 56.048 0.057 0.000 1.311 275 H CB 0.011 29.806 29.762 0.056 0.000 1.377 275 H HN 0.329 nan 8.280 nan 0.000 0.504 276 Q N -0.816 118.817 119.800 -0.277 0.000 2.112 276 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 276 Q C 1.490 177.100 176.000 -0.650 0.000 0.987 276 Q CA 2.135 57.603 55.803 -0.558 0.000 0.858 276 Q CB -0.158 28.106 28.738 -0.791 0.000 0.905 276 Q HN 0.696 nan 8.270 nan 0.000 0.420 277 Y N -0.618 119.571 120.300 -0.184 0.000 2.490 277 Y HA 0.043 4.593 4.550 -0.000 0.000 0.285 277 Y C 1.753 177.601 175.900 -0.087 0.000 1.117 277 Y CA 0.200 58.221 58.100 -0.132 0.000 1.262 277 Y CB 0.300 38.676 38.460 -0.141 0.000 1.043 277 Y HN 0.064 nan 8.280 nan 0.000 0.553 278 L N -0.231 121.005 121.223 0.022 0.000 2.478 278 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 278 L C 0.968 177.800 176.870 -0.064 0.000 1.140 278 L CA 0.221 55.072 54.840 0.019 0.000 0.842 278 L CB -0.310 41.793 42.059 0.073 0.000 0.953 278 L HN 0.160 nan 8.230 nan 0.000 0.452 279 S N 0.000 115.591 115.700 -0.182 0.000 2.498 279 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 279 S CA 0.000 58.090 58.200 -0.182 0.000 1.107 279 S CB 0.000 62.989 63.200 -0.352 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517