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 3cc5_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.808 174.900 -0.154 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 P HA 0.271 nan 4.420 nan 0.000 0.269 2 P C -0.429 176.803 177.300 -0.114 0.000 1.215 2 P CA -0.252 62.758 63.100 -0.150 0.000 0.780 2 P CB 0.417 32.086 31.700 -0.051 0.000 0.898 3 H N 0.456 119.519 119.070 -0.011 0.000 2.972 3 H HA 0.182 4.737 4.556 -0.001 0.000 0.343 3 H C 0.804 176.159 175.328 0.046 0.000 1.054 3 H CA 0.539 56.600 56.048 0.022 0.000 1.412 3 H CB 0.356 30.143 29.762 0.042 0.000 1.385 3 H HN 0.555 nan 8.280 nan 0.000 0.600 4 S N 2.798 118.608 115.700 0.184 0.000 2.618 4 S HA 0.646 5.115 4.470 -0.001 0.000 0.277 4 S C -0.493 174.185 174.600 0.130 0.000 1.138 4 S CA -1.102 57.181 58.200 0.139 0.000 0.844 4 S CB 2.895 66.143 63.200 0.080 0.000 1.127 4 S HN 0.591 nan 8.310 nan 0.000 0.474 5 M N 1.740 121.429 119.600 0.148 0.000 2.386 5 M HA 0.642 5.121 4.480 -0.001 0.000 0.293 5 M C -1.697 174.706 176.300 0.170 0.000 1.120 5 M CA -0.370 55.014 55.300 0.140 0.000 0.909 5 M CB 1.736 34.459 32.600 0.204 0.000 1.661 5 M HN 0.807 nan 8.290 nan 0.000 0.452 6 R N 3.164 123.739 120.500 0.124 0.000 2.725 6 R HA 0.454 4.794 4.340 -0.001 0.000 0.277 6 R C -2.123 174.226 176.300 0.082 0.000 0.987 6 R CA -0.609 55.622 56.100 0.218 0.000 0.901 6 R CB 1.942 32.377 30.300 0.226 0.000 1.207 6 R HN 0.741 nan 8.270 nan 0.000 0.463 7 Y N 1.468 122.051 120.300 0.472 0.000 2.328 7 Y HA 0.444 4.993 4.550 -0.001 0.000 0.336 7 Y C -0.396 175.858 175.900 0.590 0.000 0.960 7 Y CA -0.601 57.750 58.100 0.418 0.000 1.134 7 Y CB 1.416 40.054 38.460 0.298 0.000 1.166 7 Y HN 0.316 nan 8.280 nan 0.000 0.464 8 F N 2.593 122.746 119.950 0.338 0.000 2.426 8 F HA 0.453 4.979 4.527 -0.001 0.000 0.348 8 F C -0.051 175.841 175.800 0.153 0.000 1.124 8 F CA -1.665 56.482 58.000 0.245 0.000 1.008 8 F CB 1.483 40.655 39.000 0.286 0.000 1.139 8 F HN 0.431 nan 8.300 nan 0.000 0.452 9 E N 1.542 121.888 120.200 0.244 0.000 2.248 9 E HA 0.635 4.984 4.350 -0.001 0.000 0.267 9 E C -1.050 175.543 176.600 -0.012 0.000 0.877 9 E CA -0.833 55.576 56.400 0.015 0.000 0.759 9 E CB 2.509 32.246 29.700 0.062 0.000 1.182 9 E HN 0.398 nan 8.360 nan 0.000 0.418 10 T N 1.055 115.480 114.554 -0.215 0.000 2.916 10 T HA 0.647 4.997 4.350 -0.001 0.000 0.298 10 T C -1.159 173.481 174.700 -0.100 0.000 1.031 10 T CA -0.723 61.351 62.100 -0.044 0.000 0.993 10 T CB 1.584 70.455 68.868 0.005 0.000 1.045 10 T HN 0.501 nan 8.240 nan 0.000 0.454 11 A N 2.312 125.226 122.820 0.157 0.000 2.356 11 A HA 0.827 5.146 4.320 -0.001 0.000 0.310 11 A C -0.963 176.763 177.584 0.237 0.000 1.075 11 A CA -0.670 51.513 52.037 0.243 0.000 0.746 11 A CB 1.226 20.497 19.000 0.451 0.000 1.221 11 A HN 0.673 nan 8.150 nan 0.000 0.443 12 V N 2.648 122.667 119.914 0.174 0.000 2.444 12 V HA 0.492 4.612 4.120 -0.001 0.000 0.294 12 V C 0.511 176.685 176.094 0.133 0.000 1.022 12 V CA -0.420 61.965 62.300 0.141 0.000 0.850 12 V CB 1.591 33.465 31.823 0.085 0.000 0.992 12 V HN 1.097 nan 8.190 nan 0.000 0.426 13 S N 6.278 122.068 115.700 0.150 0.000 2.603 13 S HA 0.668 5.138 4.470 -0.001 0.000 0.268 13 S C -0.250 174.400 174.600 0.084 0.000 1.317 13 S CA -0.832 57.449 58.200 0.135 0.000 1.012 13 S CB 1.271 64.584 63.200 0.187 0.000 0.926 13 S HN 0.619 nan 8.310 nan 0.000 0.539 14 R N 0.916 121.458 120.500 0.069 0.000 2.803 14 R HA 0.585 4.924 4.340 -0.001 0.000 0.276 14 R C -2.905 173.416 176.300 0.035 0.000 0.978 14 R CA -2.445 53.679 56.100 0.041 0.000 0.939 14 R CB 0.569 30.892 30.300 0.037 0.000 1.179 14 R HN 0.526 nan 8.270 nan 0.000 0.472 15 P HA 0.070 nan 4.420 nan 0.000 0.268 15 P C 0.674 177.985 177.300 0.019 0.000 1.208 15 P CA 0.591 63.701 63.100 0.016 0.000 0.777 15 P CB 0.499 32.201 31.700 0.005 0.000 0.875 16 G N 2.139 110.951 108.800 0.019 0.000 2.498 16 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.251 16 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.251 16 G C 0.218 175.130 174.900 0.020 0.000 1.170 16 G CA 0.116 45.226 45.100 0.017 0.000 0.944 16 G HN 0.661 nan 8.290 nan 0.000 0.567 17 L N -1.194 120.039 121.223 0.016 0.000 3.017 17 L HA 0.604 4.944 4.340 -0.001 0.000 0.255 17 L C 0.413 177.294 176.870 0.019 0.000 1.247 17 L CA -0.434 54.416 54.840 0.016 0.000 1.038 17 L CB -0.094 41.972 42.059 0.011 0.000 1.380 17 L HN 0.457 nan 8.230 nan 0.000 0.548 18 E N 1.253 121.467 120.200 0.023 0.000 2.392 18 E HA 0.199 4.548 4.350 -0.001 0.000 0.259 18 E C -0.187 176.434 176.600 0.035 0.000 1.108 18 E CA -0.477 55.938 56.400 0.026 0.000 0.916 18 E CB 0.955 30.670 29.700 0.025 0.000 0.989 18 E HN 0.202 nan 8.360 nan 0.000 0.432 19 E N 1.868 122.091 120.200 0.038 0.000 2.349 19 E HA 0.207 4.556 4.350 -0.001 0.000 0.265 19 E C -2.148 174.493 176.600 0.069 0.000 1.064 19 E CA -1.975 54.456 56.400 0.051 0.000 0.886 19 E CB 0.172 29.902 29.700 0.049 0.000 1.036 19 E HN 0.254 nan 8.360 nan 0.000 0.413 20 P HA 0.124 nan 4.420 nan 0.000 0.272 20 P C -0.243 177.131 177.300 0.124 0.000 1.230 20 P CA -0.125 63.045 63.100 0.118 0.000 0.788 20 P CB 0.620 32.416 31.700 0.160 0.000 0.949 21 R N 1.578 122.150 120.500 0.120 0.000 2.428 21 R HA 0.387 4.726 4.340 -0.001 0.000 0.294 21 R C -1.422 174.982 176.300 0.172 0.000 1.000 21 R CA -0.567 55.605 56.100 0.119 0.000 0.960 21 R CB 0.364 30.703 30.300 0.066 0.000 1.076 21 R HN 0.507 nan 8.270 nan 0.000 0.475 22 Y N 4.813 125.142 120.300 0.048 0.000 2.361 22 Y HA 0.478 5.027 4.550 -0.001 0.000 0.337 22 Y C -1.540 174.398 175.900 0.064 0.000 0.965 22 Y CA -0.963 57.146 58.100 0.016 0.000 1.091 22 Y CB 1.037 39.507 38.460 0.018 0.000 1.182 22 Y HN 0.481 nan 8.280 nan 0.000 0.450 23 I N 4.644 124.871 120.570 -0.572 0.000 2.498 23 I HA 0.487 4.656 4.170 -0.001 0.000 0.290 23 I C -0.659 175.096 176.117 -0.602 0.000 1.032 23 I CA -0.475 60.587 61.300 -0.397 0.000 1.073 23 I CB 2.206 40.102 38.000 -0.174 0.000 1.251 23 I HN 0.539 nan 8.210 nan 0.000 0.426 24 S N 4.996 120.483 115.700 -0.355 0.000 2.594 24 S HA 0.860 5.330 4.470 -0.001 0.000 0.296 24 S C -1.161 173.487 174.600 0.080 0.000 1.124 24 S CA -0.443 57.675 58.200 -0.137 0.000 1.011 24 S CB 1.067 64.241 63.200 -0.043 0.000 1.016 24 S HN 0.339 nan 8.310 nan 0.000 0.485 25 V N 3.756 123.746 119.914 0.126 0.000 2.588 25 V HA 0.794 4.914 4.120 -0.001 0.000 0.304 25 V C 0.715 176.726 176.094 -0.139 0.000 1.042 25 V CA -0.587 61.686 62.300 -0.044 0.000 0.877 25 V CB 1.698 33.439 31.823 -0.136 0.000 0.996 25 V HN 0.962 nan 8.190 nan 0.000 0.425 26 G N 2.562 111.146 108.800 -0.361 0.000 2.400 26 G HA2 0.706 4.665 3.960 -0.001 0.000 0.333 26 G HA3 0.706 4.665 3.960 -0.001 0.000 0.333 26 G C -1.792 172.854 174.900 -0.423 0.000 1.143 26 G CA -0.412 44.375 45.100 -0.522 0.000 0.914 26 G HN 0.502 nan 8.290 nan 0.000 0.480 27 Y N 0.090 120.476 120.300 0.144 0.000 2.442 27 Y HA 0.508 5.057 4.550 -0.001 0.000 0.344 27 Y C -0.203 175.711 175.900 0.023 0.000 0.976 27 Y CA -0.873 57.313 58.100 0.143 0.000 1.040 27 Y CB 2.868 41.265 38.460 -0.106 0.000 1.228 27 Y HN 0.364 nan 8.280 nan 0.000 0.451 28 V N 2.966 122.942 119.914 0.102 0.000 2.448 28 V HA 0.249 4.368 4.120 -0.001 0.000 0.295 28 V C -0.668 175.513 176.094 0.146 0.000 1.025 28 V CA -1.060 61.232 62.300 -0.014 0.000 0.859 28 V CB 1.490 33.197 31.823 -0.194 0.000 0.988 28 V HN 0.895 nan 8.190 nan 0.000 0.431 29 D N 3.920 124.402 120.400 0.136 0.000 2.701 29 D HA -0.244 4.395 4.640 -0.001 0.000 0.235 29 D C 0.747 177.145 176.300 0.163 0.000 1.155 29 D CA 1.484 55.577 54.000 0.155 0.000 0.649 29 D CB -1.121 39.798 40.800 0.200 0.000 1.050 29 D HN 1.007 nan 8.370 nan 0.000 0.425 30 N N -2.363 116.416 118.700 0.131 0.000 2.878 30 N HA -0.267 4.473 4.740 -0.001 0.000 0.247 30 N C 0.018 175.676 175.510 0.247 0.000 1.021 30 N CA 1.291 54.385 53.050 0.075 0.000 0.873 30 N CB -0.451 38.028 38.487 -0.012 0.000 1.128 30 N HN 0.399 nan 8.380 nan 0.000 0.571 31 K N 1.480 122.104 120.400 0.373 0.000 2.323 31 K HA 0.275 4.595 4.320 -0.001 0.000 0.259 31 K C -0.529 176.322 176.600 0.419 0.000 0.947 31 K CA -0.565 55.975 56.287 0.421 0.000 0.819 31 K CB 1.173 33.912 32.500 0.397 0.000 1.109 31 K HN 0.142 nan 8.250 nan 0.000 0.429 32 E N 3.406 123.802 120.200 0.326 0.000 2.465 32 E HA -0.075 4.275 4.350 -0.001 0.000 0.260 32 E C -0.179 176.465 176.600 0.072 0.000 0.980 32 E CA 0.256 56.644 56.400 -0.020 0.000 0.927 32 E CB 0.351 29.997 29.700 -0.091 0.000 0.934 32 E HN 0.576 nan 8.360 nan 0.000 0.459 33 F N 3.746 123.561 119.950 -0.226 0.000 2.819 33 F HA 0.249 4.776 4.527 -0.001 0.000 0.325 33 F C -0.601 175.076 175.800 -0.205 0.000 1.041 33 F CA -0.136 57.702 58.000 -0.270 0.000 1.184 33 F CB 0.253 39.085 39.000 -0.280 0.000 1.019 33 F HN 0.155 nan 8.300 nan 0.000 0.590 34 V N -0.427 119.044 119.914 -0.739 0.000 3.147 34 V HA 0.741 4.860 4.120 -0.001 0.000 0.306 34 V C -1.095 174.932 176.094 -0.111 0.000 1.209 34 V CA -1.138 60.942 62.300 -0.367 0.000 1.023 34 V CB 1.940 33.529 31.823 -0.389 0.000 1.059 34 V HN 0.498 nan 8.190 nan 0.000 0.435 35 R N 2.043 122.600 120.500 0.096 0.000 2.566 35 R HA 0.670 5.009 4.340 -0.001 0.000 0.271 35 R C -2.611 173.689 176.300 -0.001 0.000 1.071 35 R CA -0.526 55.603 56.100 0.049 0.000 0.915 35 R CB 2.339 32.599 30.300 -0.067 0.000 1.228 35 R HN 0.929 nan 8.270 nan 0.000 0.449 36 F N 3.457 123.193 119.950 -0.356 0.000 2.529 36 F HA 0.495 5.021 4.527 -0.001 0.000 0.320 36 F C -1.385 174.235 175.800 -0.301 0.000 1.118 36 F CA -0.574 57.123 58.000 -0.504 0.000 0.915 36 F CB 1.839 40.221 39.000 -1.031 0.000 1.161 36 F HN 0.484 nan 8.300 nan 0.000 0.445 37 D N 2.839 122.837 120.400 -0.670 0.000 2.788 37 D HA 0.158 4.797 4.640 -0.001 0.000 0.247 37 D C 0.269 176.258 176.300 -0.518 0.000 1.236 37 D CA -0.120 53.650 54.000 -0.383 0.000 0.898 37 D CB 2.186 42.843 40.800 -0.239 0.000 1.401 37 D HN 0.547 nan 8.370 nan 0.000 0.549 38 S N 2.276 117.864 115.700 -0.187 0.000 2.555 38 S HA -0.095 4.375 4.470 -0.001 0.000 0.230 38 S C 0.909 175.452 174.600 -0.096 0.000 0.978 38 S CA 0.515 58.661 58.200 -0.090 0.000 0.934 38 S CB 0.148 63.458 63.200 0.183 0.000 0.766 38 S HN 0.341 nan 8.310 nan 0.000 0.533 39 D N 1.986 122.322 120.400 -0.107 0.000 2.355 39 D HA 0.383 5.023 4.640 -0.001 0.000 0.218 39 D C 0.933 177.167 176.300 -0.111 0.000 1.004 39 D CA 0.433 54.385 54.000 -0.080 0.000 0.880 39 D CB 0.030 40.793 40.800 -0.062 0.000 0.911 39 D HN 0.611 nan 8.370 nan 0.000 0.528 40 A N 0.435 123.149 122.820 -0.176 0.000 2.406 40 A HA 0.047 4.367 4.320 -0.001 0.000 0.243 40 A C 1.472 178.974 177.584 -0.138 0.000 1.082 40 A CA -0.180 51.752 52.037 -0.176 0.000 0.786 40 A CB 0.457 19.304 19.000 -0.255 0.000 1.029 40 A HN 0.084 nan 8.150 nan 0.000 0.495 41 E N -0.103 120.029 120.200 -0.112 0.000 2.072 41 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 41 E C -0.036 176.514 176.600 -0.083 0.000 0.985 41 E CA 1.114 57.464 56.400 -0.083 0.000 0.801 41 E CB 0.078 29.736 29.700 -0.069 0.000 0.750 41 E HN 0.624 nan 8.360 nan 0.000 0.452 42 N N 0.727 119.364 118.700 -0.104 0.000 2.790 42 N HA 0.203 4.943 4.740 -0.001 0.000 0.256 42 N C -2.856 172.569 175.510 -0.142 0.000 1.409 42 N CA -2.010 50.984 53.050 -0.092 0.000 0.799 42 N CB 1.076 39.522 38.487 -0.068 0.000 1.170 42 N HN -0.155 nan 8.380 nan 0.000 0.507 43 P HA 0.143 nan 4.420 nan 0.000 0.262 43 P C -0.544 176.598 177.300 -0.263 0.000 1.182 43 P CA 0.381 63.225 63.100 -0.426 0.000 0.761 43 P CB 0.521 31.931 31.700 -0.482 0.000 0.795 44 R N 2.030 122.332 120.500 -0.330 0.000 2.687 44 R HA 0.295 4.634 4.340 -0.001 0.000 0.265 44 R C -1.181 175.185 176.300 0.110 0.000 1.048 44 R CA -0.792 55.348 56.100 0.067 0.000 0.884 44 R CB 0.921 31.231 30.300 0.017 0.000 1.258 44 R HN 0.249 nan 8.270 nan 0.000 0.469 45 Y N 1.743 122.256 120.300 0.356 0.000 2.442 45 Y HA 0.123 4.672 4.550 -0.001 0.000 0.330 45 Y C 0.344 176.293 175.900 0.081 0.000 1.129 45 Y CA 0.788 59.072 58.100 0.306 0.000 1.365 45 Y CB 0.796 39.491 38.460 0.391 0.000 1.233 45 Y HN 0.240 nan 8.280 nan 0.000 0.529 46 E N 5.656 125.913 120.200 0.094 0.000 2.256 46 E HA 0.348 4.697 4.350 -0.001 0.000 0.267 46 E C -2.725 173.734 176.600 -0.235 0.000 0.892 46 E CA -2.241 53.995 56.400 -0.273 0.000 0.775 46 E CB 1.745 31.309 29.700 -0.227 0.000 1.207 46 E HN 0.293 nan 8.360 nan 0.000 0.420 47 P HA 0.195 nan 4.420 nan 0.000 0.272 47 P C 0.147 177.340 177.300 -0.179 0.000 1.223 47 P CA -0.183 62.816 63.100 -0.170 0.000 0.784 47 P CB 1.195 32.788 31.700 -0.178 0.000 0.923 48 R N 0.197 120.586 120.500 -0.184 0.000 2.544 48 R HA 0.378 4.717 4.340 -0.001 0.000 0.303 48 R C 0.131 176.316 176.300 -0.192 0.000 0.939 48 R CA -0.079 55.920 56.100 -0.167 0.000 1.102 48 R CB 1.011 31.221 30.300 -0.150 0.000 1.440 48 R HN 0.534 nan 8.270 nan 0.000 0.532 49 A N 1.932 124.551 122.820 -0.337 0.000 2.365 49 A HA 0.552 4.871 4.320 -0.001 0.000 0.318 49 A C -1.998 175.276 177.584 -0.516 0.000 1.091 49 A CA -1.420 50.330 52.037 -0.480 0.000 0.763 49 A CB 1.553 20.039 19.000 -0.856 0.000 1.248 49 A HN -0.190 nan 8.150 nan 0.000 0.442 50 P HA -0.139 nan 4.420 nan 0.000 0.220 50 P C 1.227 178.509 177.300 -0.030 0.000 1.148 50 P CA 1.228 64.266 63.100 -0.104 0.000 0.803 50 P CB -0.150 31.552 31.700 0.004 0.000 0.782 51 W N -1.651 119.695 121.300 0.078 0.000 2.721 51 W HA 0.078 4.737 4.660 -0.000 0.000 0.245 51 W C 0.926 177.513 176.519 0.113 0.000 1.276 51 W CA -0.002 57.392 57.345 0.082 0.000 1.342 51 W CB -1.460 28.042 29.460 0.070 0.000 1.135 51 W HN -0.135 nan 8.180 nan 0.000 0.654 52 M N 1.421 120.934 119.600 -0.145 0.000 2.619 52 M HA -0.035 4.445 4.480 -0.001 0.000 0.251 52 M C 1.617 178.057 176.300 0.232 0.000 1.106 52 M CA 0.828 56.147 55.300 0.032 0.000 1.086 52 M CB -0.843 31.727 32.600 -0.049 0.000 1.465 52 M HN -0.011 nan 8.290 nan 0.000 0.506 53 E N 0.415 120.708 120.200 0.155 0.000 2.409 53 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 53 E C 1.661 178.377 176.600 0.194 0.000 1.024 53 E CA 0.653 57.154 56.400 0.168 0.000 0.861 53 E CB -0.141 29.609 29.700 0.083 0.000 0.788 53 E HN 0.647 nan 8.360 nan 0.000 0.521 54 Q N 0.487 120.398 119.800 0.185 0.000 2.297 54 Q HA -0.048 4.291 4.340 -0.001 0.000 0.204 54 Q C 0.355 176.426 176.000 0.119 0.000 0.962 54 Q CA 0.529 56.420 55.803 0.146 0.000 0.879 54 Q CB 0.120 28.947 28.738 0.147 0.000 0.947 54 Q HN 0.165 nan 8.270 nan 0.000 0.462 55 E N 1.176 121.431 120.200 0.091 0.000 2.360 55 E HA 0.198 4.547 4.350 -0.001 0.000 0.269 55 E C 0.168 176.864 176.600 0.159 0.000 1.022 55 E CA 0.080 56.439 56.400 -0.068 0.000 0.887 55 E CB 0.876 30.144 29.700 -0.721 0.000 0.990 55 E HN 0.187 nan 8.360 nan 0.000 0.426 56 G N 2.478 111.353 108.800 0.126 0.000 2.580 56 G HA2 0.213 4.172 3.960 -0.001 0.000 0.278 56 G HA3 0.213 4.172 3.960 -0.001 0.000 0.278 56 G C -1.636 173.456 174.900 0.320 0.000 1.212 56 G CA -1.081 44.149 45.100 0.215 0.000 0.939 56 G HN 0.263 nan 8.290 nan 0.000 0.513 57 P HA -0.107 nan 4.420 nan 0.000 0.216 57 P C 1.482 178.942 177.300 0.266 0.000 1.150 57 P CA 1.301 64.589 63.100 0.312 0.000 0.843 57 P CB 0.317 32.130 31.700 0.187 0.000 0.787 58 E N -1.897 118.412 120.200 0.182 0.000 2.047 58 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 58 E C 1.982 178.633 176.600 0.084 0.000 0.987 58 E CA 0.696 57.168 56.400 0.121 0.000 0.799 58 E CB -0.543 29.216 29.700 0.098 0.000 0.752 58 E HN 0.198 nan 8.360 nan 0.000 0.449 59 Y N -0.227 120.025 120.300 -0.080 0.000 2.053 59 Y HA -0.308 4.241 4.550 -0.001 0.000 0.277 59 Y C 1.694 177.434 175.900 -0.268 0.000 1.159 59 Y CA 2.284 60.221 58.100 -0.272 0.000 1.125 59 Y CB -0.609 37.578 38.460 -0.454 0.000 0.969 59 Y HN 0.143 nan 8.280 nan 0.000 0.492 60 W N 0.374 121.785 121.300 0.185 0.000 2.363 60 W HA -0.142 4.518 4.660 -0.001 0.000 0.296 60 W C 2.494 179.026 176.519 0.021 0.000 1.212 60 W CA 1.207 58.609 57.345 0.095 0.000 1.260 60 W CB -0.479 29.082 29.460 0.168 0.000 1.131 60 W HN 0.151 nan 8.180 nan 0.000 0.530 61 E N 0.898 121.236 120.200 0.229 0.000 2.077 61 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 61 E C 2.151 178.777 176.600 0.043 0.000 0.989 61 E CA 1.449 57.930 56.400 0.135 0.000 0.800 61 E CB -0.272 29.492 29.700 0.108 0.000 0.746 61 E HN 0.086 nan 8.360 nan 0.000 0.452 62 R N -0.116 120.352 120.500 -0.053 0.000 2.090 62 R HA -0.078 4.262 4.340 -0.001 0.000 0.228 62 R C 1.934 178.124 176.300 -0.183 0.000 1.110 62 R CA 1.192 57.218 56.100 -0.122 0.000 0.973 62 R CB -0.008 30.191 30.300 -0.168 0.000 0.869 62 R HN 0.166 nan 8.270 nan 0.000 0.440 63 E N -0.135 119.880 120.200 -0.308 0.000 2.058 63 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 63 E C 1.907 178.564 176.600 0.095 0.000 0.997 63 E CA 1.746 57.964 56.400 -0.303 0.000 0.801 63 E CB -0.465 28.878 29.700 -0.596 0.000 0.746 63 E HN 0.307 nan 8.360 nan 0.000 0.450 64 T N 2.043 116.729 114.554 0.221 0.000 2.746 64 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 64 T C 1.805 176.552 174.700 0.079 0.000 1.039 64 T CA 1.122 63.375 62.100 0.256 0.000 1.142 64 T CB -0.068 68.963 68.868 0.272 0.000 0.866 64 T HN 0.071 nan 8.240 nan 0.000 0.444 65 Q N 1.132 120.953 119.800 0.034 0.000 2.124 65 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 65 Q C 2.326 178.292 176.000 -0.056 0.000 0.977 65 Q CA 1.290 57.088 55.803 -0.008 0.000 0.850 65 Q CB -0.264 28.467 28.738 -0.012 0.000 0.901 65 Q HN 0.545 nan 8.270 nan 0.000 0.429 66 K N 0.407 120.762 120.400 -0.076 0.000 2.026 66 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 66 K C 2.128 178.643 176.600 -0.142 0.000 1.048 66 K CA 1.173 57.396 56.287 -0.107 0.000 0.929 66 K CB -0.223 32.191 32.500 -0.143 0.000 0.713 66 K HN 0.140 nan 8.250 nan 0.000 0.439 67 A N 2.163 124.886 122.820 -0.162 0.000 1.917 67 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 67 A C 1.936 179.179 177.584 -0.569 0.000 1.182 67 A CA 1.814 53.570 52.037 -0.469 0.000 0.633 67 A CB -0.406 17.930 19.000 -1.108 0.000 0.819 67 A HN 0.245 nan 8.150 nan 0.000 0.448 68 K N -0.897 119.297 120.400 -0.344 0.000 2.147 68 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 68 K C 2.086 178.592 176.600 -0.156 0.000 1.049 68 K CA 1.037 57.210 56.287 -0.190 0.000 0.936 68 K CB -0.398 32.075 32.500 -0.044 0.000 0.722 68 K HN 0.486 nan 8.250 nan 0.000 0.446 69 G N 0.953 109.677 108.800 -0.125 0.000 2.402 69 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 69 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 69 G C 1.411 176.289 174.900 -0.037 0.000 1.162 69 G CA 0.240 45.305 45.100 -0.058 0.000 0.777 69 G HN 0.133 nan 8.290 nan 0.000 0.539 70 Q N 0.263 119.984 119.800 -0.132 0.000 2.096 70 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 70 Q C 2.327 178.251 176.000 -0.127 0.000 0.982 70 Q CA 1.477 57.240 55.803 -0.066 0.000 0.850 70 Q CB -0.425 28.232 28.738 -0.136 0.000 0.901 70 Q HN 0.732 nan 8.270 nan 0.000 0.422 71 E N 0.075 119.899 120.200 -0.627 0.000 2.085 71 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 71 E C 1.868 178.433 176.600 -0.059 0.000 0.994 71 E CA 0.967 57.021 56.400 -0.577 0.000 0.801 71 E CB 0.290 29.711 29.700 -0.465 0.000 0.743 71 E HN 0.214 nan 8.360 nan 0.000 0.453 72 Q N -0.549 119.250 119.800 -0.002 0.000 2.123 72 Q HA -0.158 4.182 4.340 -0.001 0.000 0.199 72 Q C 1.645 177.727 176.000 0.136 0.000 0.966 72 Q CA 1.178 57.018 55.803 0.062 0.000 0.845 72 Q CB -0.639 28.120 28.738 0.036 0.000 0.907 72 Q HN 0.491 nan 8.270 nan 0.000 0.439 73 W N 0.329 121.637 121.300 0.012 0.000 2.338 73 W HA -0.226 4.434 4.660 -0.001 0.000 0.304 73 W C 1.592 178.124 176.519 0.022 0.000 1.212 73 W CA 1.344 58.696 57.345 0.012 0.000 1.264 73 W CB -0.301 29.174 29.460 0.025 0.000 1.142 73 W HN 0.060 nan 8.180 nan 0.000 0.512 74 F N 0.179 120.347 119.950 0.363 0.000 2.186 74 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 74 F C 2.702 178.532 175.800 0.050 0.000 1.090 74 F CA 2.044 60.210 58.000 0.277 0.000 1.307 74 F CB -1.104 38.120 39.000 0.373 0.000 1.019 74 F HN -0.193 nan 8.300 nan 0.000 0.489 75 R N 0.371 120.992 120.500 0.201 0.000 2.080 75 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 75 R C 2.097 178.364 176.300 -0.053 0.000 1.137 75 R CA 1.970 58.115 56.100 0.075 0.000 0.943 75 R CB -0.645 29.688 30.300 0.055 0.000 0.846 75 R HN 0.164 nan 8.270 nan 0.000 0.431 76 V N 0.402 120.237 119.914 -0.131 0.000 2.358 76 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 76 V C 2.326 178.207 176.094 -0.356 0.000 1.047 76 V CA 2.033 64.194 62.300 -0.231 0.000 1.035 76 V CB -0.307 31.356 31.823 -0.265 0.000 0.658 76 V HN 0.383 nan 8.190 nan 0.000 0.452 77 S N 0.080 115.476 115.700 -0.505 0.000 2.359 77 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 77 S C 1.935 176.253 174.600 -0.470 0.000 1.035 77 S CA 1.283 59.107 58.200 -0.626 0.000 1.018 77 S CB -0.414 62.237 63.200 -0.914 0.000 0.876 77 S HN 0.314 nan 8.310 nan 0.000 0.448 78 L N 1.755 122.816 121.223 -0.271 0.000 2.021 78 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 78 L C 2.435 179.156 176.870 -0.248 0.000 1.074 78 L CA 1.705 56.439 54.840 -0.177 0.000 0.760 78 L CB -1.076 40.994 42.059 0.017 0.000 0.889 78 L HN 0.268 nan 8.230 nan 0.000 0.433 79 R N -0.744 119.620 120.500 -0.228 0.000 2.081 79 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 79 R C 2.050 178.141 176.300 -0.349 0.000 1.131 79 R CA 1.398 57.361 56.100 -0.227 0.000 0.960 79 R CB -0.021 30.173 30.300 -0.176 0.000 0.856 79 R HN 0.398 nan 8.270 nan 0.000 0.436 80 N N 0.689 119.108 118.700 -0.469 0.000 2.104 80 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 80 N C 1.787 176.686 175.510 -1.019 0.000 1.024 80 N CA 1.236 53.859 53.050 -0.711 0.000 0.853 80 N CB -0.276 37.775 38.487 -0.727 0.000 1.008 80 N HN 0.221 nan 8.380 nan 0.000 0.424 81 L N -0.049 120.665 121.223 -0.849 0.000 2.046 81 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 81 L C 2.040 178.674 176.870 -0.392 0.000 1.077 81 L CA 0.510 54.889 54.840 -0.768 0.000 0.747 81 L CB -0.396 41.047 42.059 -1.026 0.000 0.896 81 L HN 0.117 nan 8.230 nan 0.000 0.432 82 L N 0.135 121.161 121.223 -0.328 0.000 2.081 82 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 82 L C 2.431 179.226 176.870 -0.124 0.000 1.080 82 L CA 2.129 56.863 54.840 -0.177 0.000 0.754 82 L CB -1.385 40.568 42.059 -0.176 0.000 0.893 82 L HN 0.234 nan 8.230 nan 0.000 0.433 83 G N -2.083 106.580 108.800 -0.228 0.000 2.414 83 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.215 83 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.215 83 G C 1.396 176.269 174.900 -0.046 0.000 1.188 83 G CA 0.724 45.733 45.100 -0.153 0.000 0.783 83 G HN 0.329 nan 8.290 nan 0.000 0.537 84 Y N -0.044 120.137 120.300 -0.199 0.000 2.151 84 Y HA -0.091 4.458 4.550 -0.001 0.000 0.284 84 Y C 2.111 177.841 175.900 -0.284 0.000 1.166 84 Y CA 0.279 58.195 58.100 -0.306 0.000 1.163 84 Y CB -0.911 37.246 38.460 -0.504 0.000 0.974 84 Y HN 0.307 nan 8.280 nan 0.000 0.511 85 Y N -0.062 120.300 120.300 0.102 0.000 2.493 85 Y HA 0.169 4.718 4.550 -0.001 0.000 0.275 85 Y C 0.534 176.465 175.900 0.052 0.000 1.183 85 Y CA -0.713 57.441 58.100 0.091 0.000 1.258 85 Y CB -0.594 37.944 38.460 0.130 0.000 1.108 85 Y HN 0.096 nan 8.280 nan 0.000 0.521 86 N N 1.635 120.417 118.700 0.136 0.000 2.716 86 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 86 N C -0.608 174.954 175.510 0.086 0.000 1.033 86 N CA 0.843 53.942 53.050 0.083 0.000 0.727 86 N CB -0.938 37.592 38.487 0.071 0.000 0.950 86 N HN 0.560 nan 8.380 nan 0.000 0.541 87 Q N -0.085 119.765 119.800 0.083 0.000 2.222 87 Q HA 0.390 4.729 4.340 -0.001 0.000 0.252 87 Q C 0.275 176.303 176.000 0.047 0.000 0.926 87 Q CA -0.593 55.253 55.803 0.072 0.000 0.899 87 Q CB 1.057 29.821 28.738 0.043 0.000 1.250 87 Q HN 0.341 nan 8.270 nan 0.000 0.441 88 S N 0.500 116.243 115.700 0.072 0.000 2.548 88 S HA 0.524 4.993 4.470 -0.001 0.000 0.277 88 S C 0.043 174.692 174.600 0.082 0.000 1.315 88 S CA -0.936 57.301 58.200 0.062 0.000 1.050 88 S CB 1.101 64.337 63.200 0.061 0.000 0.918 88 S HN 0.665 nan 8.310 nan 0.000 0.497 89 A N 2.371 125.221 122.820 0.050 0.000 2.448 89 A HA 0.584 4.903 4.320 -0.001 0.000 0.239 89 A C 1.403 179.032 177.584 0.075 0.000 1.080 89 A CA -0.073 51.996 52.037 0.054 0.000 0.779 89 A CB -1.107 17.906 19.000 0.022 0.000 1.026 89 A HN 2.476 nan 8.150 nan 0.000 0.499 90 G N -0.159 108.691 108.800 0.085 0.000 2.248 90 G HA2 0.188 4.147 3.960 -0.001 0.000 0.263 90 G HA3 0.188 4.147 3.960 -0.001 0.000 0.263 90 G C 0.590 175.531 174.900 0.069 0.000 1.082 90 G CA 0.718 45.858 45.100 0.068 0.000 0.863 90 G HN 1.844 nan 8.290 nan 0.000 0.495 91 G N -0.934 107.936 108.800 0.117 0.000 2.971 91 G HA2 0.869 4.828 3.960 -0.001 0.000 0.235 91 G HA3 0.869 4.828 3.960 -0.001 0.000 0.235 91 G C 0.139 174.965 174.900 -0.122 0.000 1.351 91 G CA 0.433 45.530 45.100 -0.005 0.000 1.039 91 G HN 1.679 nan 8.290 nan 0.000 0.563 92 S N -0.689 114.778 115.700 -0.389 0.000 2.498 92 S HA 0.681 5.151 4.470 -0.001 0.000 0.317 92 S C -0.967 173.270 174.600 -0.606 0.000 1.090 92 S CA -0.695 57.311 58.200 -0.323 0.000 1.089 92 S CB 0.923 64.014 63.200 -0.183 0.000 0.997 92 S HN 0.628 nan 8.310 nan 0.000 0.470 93 H N 1.763 120.840 119.070 0.011 0.000 2.961 93 H HA 0.564 5.119 4.556 -0.001 0.000 0.371 93 H C -0.757 174.596 175.328 0.041 0.000 1.190 93 H CA -0.622 55.418 56.048 -0.014 0.000 1.138 93 H CB 2.112 31.926 29.762 0.085 0.000 1.816 93 H HN 0.816 nan 8.280 nan 0.000 0.551 94 T N 0.597 115.220 114.554 0.115 0.000 2.876 94 T HA 0.489 4.838 4.350 -0.001 0.000 0.289 94 T C -0.630 174.234 174.700 0.274 0.000 1.014 94 T CA -0.896 61.302 62.100 0.163 0.000 0.986 94 T CB 1.993 70.912 68.868 0.085 0.000 1.021 94 T HN 0.217 nan 8.240 nan 0.000 0.458 95 L N 2.020 123.464 121.223 0.369 0.000 2.381 95 L HA 0.615 4.954 4.340 -0.001 0.000 0.274 95 L C -0.879 176.302 176.870 0.518 0.000 0.988 95 L CA -0.377 54.744 54.840 0.469 0.000 0.824 95 L CB 1.797 44.156 42.059 0.500 0.000 1.263 95 L HN 0.839 nan 8.230 nan 0.000 0.410 96 Q N 3.100 123.174 119.800 0.456 0.000 2.433 96 Q HA 0.678 5.018 4.340 -0.001 0.000 0.279 96 Q C -1.571 174.654 176.000 0.375 0.000 1.105 96 Q CA -0.724 55.306 55.803 0.378 0.000 0.815 96 Q CB 2.857 31.708 28.738 0.189 0.000 1.403 96 Q HN 0.667 nan 8.270 nan 0.000 0.435 97 Q N 1.412 121.349 119.800 0.228 0.000 2.345 97 Q HA 0.577 4.916 4.340 -0.001 0.000 0.275 97 Q C -1.834 174.103 176.000 -0.104 0.000 1.063 97 Q CA -0.413 55.344 55.803 -0.077 0.000 0.819 97 Q CB 1.924 30.668 28.738 0.010 0.000 1.356 97 Q HN 0.618 nan 8.270 nan 0.000 0.418 98 M N 2.212 121.687 119.600 -0.208 0.000 2.326 98 M HA 0.548 5.027 4.480 -0.001 0.000 0.306 98 M C -1.234 175.089 176.300 0.039 0.000 1.054 98 M CA -0.619 54.603 55.300 -0.129 0.000 0.922 98 M CB 2.387 34.768 32.600 -0.364 0.000 1.632 98 M HN 0.610 nan 8.290 nan 0.000 0.436 99 S N 0.944 116.789 115.700 0.241 0.000 2.569 99 S HA 1.022 5.492 4.470 -0.001 0.000 0.280 99 S C -0.257 174.612 174.600 0.448 0.000 1.111 99 S CA -0.745 57.636 58.200 0.302 0.000 0.887 99 S CB 2.451 65.812 63.200 0.269 0.000 1.095 99 S HN 1.080 nan 8.310 nan 0.000 0.476 100 G N -0.290 108.803 108.800 0.487 0.000 2.345 100 G HA2 0.447 4.407 3.960 -0.001 0.000 0.285 100 G HA3 0.447 4.407 3.960 -0.001 0.000 0.285 100 G C -1.352 173.829 174.900 0.468 0.000 1.297 100 G CA -0.081 45.305 45.100 0.477 0.000 0.875 100 G HN 1.633 nan 8.290 nan 0.000 0.506 101 c N -0.919 117.905 118.600 0.373 0.000 2.888 101 c HA 0.860 5.430 4.570 -0.001 0.000 0.308 101 c C -1.338 172.926 174.090 0.291 0.000 1.213 101 c CA -1.294 55.230 56.329 0.324 0.000 1.461 101 c CB 1.684 44.310 42.510 0.192 0.000 1.934 101 c HN 0.731 nan 8.230 nan 0.000 0.474 102 D N 1.683 122.257 120.400 0.290 0.000 2.192 102 D HA 0.623 5.262 4.640 -0.001 0.000 0.246 102 D C -0.524 175.858 176.300 0.136 0.000 1.042 102 D CA -0.052 54.070 54.000 0.205 0.000 0.847 102 D CB 1.854 42.782 40.800 0.214 0.000 1.186 102 D HN 0.559 nan 8.370 nan 0.000 0.461 103 L N 1.145 122.441 121.223 0.121 0.000 2.334 103 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 103 L C 0.975 177.854 176.870 0.016 0.000 1.013 103 L CA -0.771 54.127 54.840 0.097 0.000 0.816 103 L CB 1.949 44.109 42.059 0.170 0.000 1.278 103 L HN 0.360 nan 8.230 nan 0.000 0.431 104 G N -0.044 108.725 108.800 -0.052 0.000 2.522 104 G HA2 0.290 4.249 3.960 -0.001 0.000 0.304 104 G HA3 0.290 4.249 3.960 -0.001 0.000 0.304 104 G C 0.787 175.472 174.900 -0.358 0.000 1.210 104 G CA -0.074 44.931 45.100 -0.159 0.000 0.960 104 G HN 0.716 nan 8.290 nan 0.000 0.497 105 S N -0.673 114.771 115.700 -0.427 0.000 2.515 105 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 105 S C 1.221 175.243 174.600 -0.963 0.000 0.987 105 S CA 1.224 59.004 58.200 -0.700 0.000 0.936 105 S CB -0.001 62.943 63.200 -0.427 0.000 0.766 105 S HN 0.684 nan 8.310 nan 0.000 0.528 106 D N -0.323 119.713 120.400 -0.607 0.000 2.340 106 D HA -0.018 4.622 4.640 -0.001 0.000 0.217 106 D C -0.010 176.134 176.300 -0.260 0.000 1.081 106 D CA -0.524 53.215 54.000 -0.435 0.000 0.842 106 D CB -1.124 39.569 40.800 -0.178 0.000 0.934 106 D HN 0.635 nan 8.370 nan 0.000 0.511 107 W N -0.062 121.185 121.300 -0.090 0.000 3.456 107 W HA -0.230 4.429 4.660 -0.002 0.000 0.314 107 W C 0.183 176.664 176.519 -0.064 0.000 1.192 107 W CA -0.538 56.733 57.345 -0.123 0.000 0.654 107 W CB -1.827 27.535 29.460 -0.163 0.000 2.251 107 W HN -0.069 nan 8.180 nan 0.000 1.360 108 R N 0.993 121.540 120.500 0.079 0.000 2.486 108 R HA 0.485 4.825 4.340 -0.001 0.000 0.286 108 R C 0.186 176.512 176.300 0.044 0.000 0.999 108 R CA -1.268 54.865 56.100 0.054 0.000 0.993 108 R CB 1.037 31.346 30.300 0.015 0.000 1.084 108 R HN 0.049 nan 8.270 nan 0.000 0.487 109 L N 2.752 124.000 121.223 0.042 0.000 2.559 109 L HA -0.051 4.289 4.340 -0.001 0.000 0.274 109 L C 0.682 177.563 176.870 0.019 0.000 1.205 109 L CA 0.612 55.475 54.840 0.038 0.000 0.907 109 L CB 0.293 42.369 42.059 0.028 0.000 1.153 109 L HN 0.609 nan 8.230 nan 0.000 0.490 110 L N 4.441 125.679 121.223 0.026 0.000 2.221 110 L HA 0.328 4.667 4.340 -0.001 0.000 0.202 110 L C 0.835 177.699 176.870 -0.009 0.000 1.074 110 L CA 0.703 55.547 54.840 0.006 0.000 0.795 110 L CB -0.122 41.945 42.059 0.013 0.000 0.960 110 L HN 0.719 nan 8.230 nan 0.000 0.458 111 R N -1.403 119.099 120.500 0.003 0.000 2.594 111 R HA 0.534 4.874 4.340 -0.001 0.000 0.265 111 R C -1.193 175.024 176.300 -0.137 0.000 1.070 111 R CA -0.347 55.684 56.100 -0.113 0.000 0.909 111 R CB 1.400 31.597 30.300 -0.172 0.000 1.243 111 R HN 0.039 nan 8.270 nan 0.000 0.455 112 G N 2.050 110.692 108.800 -0.264 0.000 2.448 112 G HA2 0.612 4.571 3.960 -0.001 0.000 0.324 112 G HA3 0.612 4.571 3.960 -0.001 0.000 0.324 112 G C -1.794 172.907 174.900 -0.332 0.000 1.203 112 G CA -0.312 44.723 45.100 -0.108 0.000 0.954 112 G HN 0.369 nan 8.290 nan 0.000 0.480 113 Y N 0.566 120.936 120.300 0.117 0.000 2.442 113 Y HA 0.662 5.211 4.550 -0.001 0.000 0.344 113 Y C -0.353 175.605 175.900 0.096 0.000 0.976 113 Y CA -1.270 56.891 58.100 0.101 0.000 1.040 113 Y CB 2.778 41.308 38.460 0.117 0.000 1.228 113 Y HN 0.362 nan 8.280 nan 0.000 0.451 114 L N 5.180 126.513 121.223 0.183 0.000 2.680 114 L HA 0.354 4.693 4.340 -0.001 0.000 0.260 114 L C -1.598 175.334 176.870 0.104 0.000 0.975 114 L CA -0.279 54.600 54.840 0.065 0.000 0.920 114 L CB 1.310 43.368 42.059 -0.001 0.000 1.234 114 L HN 0.995 nan 8.230 nan 0.000 0.429 115 Q N 2.806 122.577 119.800 -0.048 0.000 2.462 115 Q HA 0.725 5.064 4.340 -0.001 0.000 0.285 115 Q C -1.863 174.033 176.000 -0.174 0.000 1.035 115 Q CA -0.833 55.014 55.803 0.073 0.000 0.799 115 Q CB 2.831 31.654 28.738 0.141 0.000 1.452 115 Q HN 0.318 nan 8.270 nan 0.000 0.404 116 F N -0.037 120.074 119.950 0.268 0.000 2.588 116 F HA 0.875 5.401 4.527 -0.001 0.000 0.314 116 F C -0.542 175.427 175.800 0.282 0.000 1.069 116 F CA -0.730 57.438 58.000 0.281 0.000 0.931 116 F CB 2.665 41.872 39.000 0.345 0.000 1.260 116 F HN 0.820 nan 8.300 nan 0.000 0.465 117 A N 1.462 124.557 122.820 0.458 0.000 2.449 117 A HA 0.697 5.016 4.320 -0.001 0.000 0.302 117 A C -2.454 175.353 177.584 0.372 0.000 1.048 117 A CA -0.594 51.665 52.037 0.369 0.000 0.708 117 A CB 1.237 20.375 19.000 0.228 0.000 1.274 117 A HN 0.655 nan 8.150 nan 0.000 0.410 118 Y N 1.583 121.980 120.300 0.162 0.000 2.341 118 Y HA 0.453 5.003 4.550 -0.001 0.000 0.338 118 Y C 0.427 176.359 175.900 0.054 0.000 0.965 118 Y CA -0.821 57.315 58.100 0.060 0.000 1.108 118 Y CB 1.077 39.510 38.460 -0.045 0.000 1.180 118 Y HN 0.912 nan 8.280 nan 0.000 0.458 119 E N 3.597 123.589 120.200 -0.347 0.000 2.586 119 E HA -0.245 4.105 4.350 -0.001 0.000 0.259 119 E C 1.035 177.577 176.600 -0.097 0.000 1.107 119 E CA 1.194 57.410 56.400 -0.306 0.000 0.754 119 E CB -1.747 27.678 29.700 -0.457 0.000 1.335 119 E HN 1.303 nan 8.360 nan 0.000 0.411 120 G N -0.264 108.536 108.800 -0.001 0.000 2.148 120 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.254 120 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.254 120 G C 0.205 175.136 174.900 0.052 0.000 0.981 120 G CA 0.870 45.990 45.100 0.033 0.000 0.670 120 G HN 0.321 nan 8.290 nan 0.000 0.528 121 R N 0.339 120.886 120.500 0.079 0.000 2.711 121 R HA 0.553 4.893 4.340 -0.001 0.000 0.284 121 R C -0.534 175.875 176.300 0.182 0.000 0.968 121 R CA -0.967 55.197 56.100 0.106 0.000 0.924 121 R CB 0.866 31.218 30.300 0.086 0.000 1.162 121 R HN 0.085 nan 8.270 nan 0.000 0.465 122 D N 1.383 121.883 120.400 0.167 0.000 2.493 122 D HA -0.085 4.554 4.640 -0.001 0.000 0.240 122 D C -0.105 176.369 176.300 0.290 0.000 1.142 122 D CA 0.675 54.800 54.000 0.209 0.000 0.872 122 D CB 0.556 41.447 40.800 0.152 0.000 1.173 122 D HN 0.492 nan 8.370 nan 0.000 0.467 123 Y N 2.861 123.284 120.300 0.205 0.000 2.583 123 Y HA 0.370 4.919 4.550 -0.001 0.000 0.270 123 Y C 0.222 176.206 175.900 0.139 0.000 1.113 123 Y CA 0.130 58.345 58.100 0.192 0.000 1.307 123 Y CB 0.692 39.287 38.460 0.224 0.000 1.369 123 Y HN 0.405 nan 8.280 nan 0.000 0.506 124 I N 0.726 121.457 120.570 0.267 0.000 2.752 124 I HA 0.643 4.812 4.170 -0.001 0.000 0.295 124 I C -1.854 174.540 176.117 0.461 0.000 1.219 124 I CA -0.983 60.424 61.300 0.178 0.000 1.030 124 I CB 2.013 39.952 38.000 -0.103 0.000 1.259 124 I HN 0.159 nan 8.210 nan 0.000 0.423 125 A N 6.318 129.423 122.820 0.475 0.000 2.486 125 A HA 0.661 4.980 4.320 -0.001 0.000 0.300 125 A C -1.687 176.208 177.584 0.518 0.000 1.048 125 A CA -0.528 51.795 52.037 0.477 0.000 0.696 125 A CB 1.677 20.841 19.000 0.274 0.000 1.278 125 A HN 0.625 nan 8.150 nan 0.000 0.405 126 L N 2.219 123.646 121.223 0.340 0.000 2.410 126 L HA 0.266 4.605 4.340 -0.001 0.000 0.273 126 L C 0.144 176.952 176.870 -0.103 0.000 1.144 126 L CA 0.016 54.737 54.840 -0.198 0.000 0.863 126 L CB -0.033 41.811 42.059 -0.357 0.000 1.140 126 L HN 0.716 nan 8.230 nan 0.000 0.463 127 N N 2.989 121.599 118.700 -0.151 0.000 2.326 127 N HA -0.043 4.696 4.740 -0.001 0.000 0.239 127 N C 0.777 176.217 175.510 -0.117 0.000 1.301 127 N CA 0.003 53.002 53.050 -0.085 0.000 0.909 127 N CB 0.349 38.795 38.487 -0.068 0.000 1.156 127 N HN 0.720 nan 8.380 nan 0.000 0.462 128 E N 0.152 120.293 120.200 -0.097 0.000 2.265 128 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 128 E C 0.326 176.862 176.600 -0.107 0.000 0.996 128 E CA 1.125 57.452 56.400 -0.123 0.000 0.832 128 E CB 0.066 29.705 29.700 -0.102 0.000 0.756 128 E HN 0.566 nan 8.360 nan 0.000 0.491 129 D N 0.297 120.643 120.400 -0.091 0.000 2.348 129 D HA -0.184 4.455 4.640 -0.001 0.000 0.216 129 D C 1.065 177.313 176.300 -0.087 0.000 0.970 129 D CA 0.468 54.422 54.000 -0.076 0.000 0.889 129 D CB -0.336 40.428 40.800 -0.061 0.000 0.912 129 D HN 0.394 nan 8.370 nan 0.000 0.524 130 L N -1.703 119.446 121.223 -0.123 0.000 4.040 130 L HA -0.295 4.045 4.340 -0.001 0.000 0.410 130 L C 1.004 177.787 176.870 -0.145 0.000 1.187 130 L CA 0.788 55.550 54.840 -0.130 0.000 0.956 130 L CB -1.690 40.332 42.059 -0.062 0.000 2.022 130 L HN 0.172 nan 8.230 nan 0.000 0.897 131 K N -1.223 119.067 120.400 -0.183 0.000 2.556 131 K HA 0.169 4.488 4.320 -0.001 0.000 0.201 131 K C 0.798 177.279 176.600 -0.199 0.000 1.423 131 K CA 0.967 57.172 56.287 -0.137 0.000 1.010 131 K CB 1.085 33.548 32.500 -0.063 0.000 1.409 131 K HN 0.458 nan 8.250 nan 0.000 0.538 132 T N -2.008 112.399 114.554 -0.245 0.000 2.907 132 T HA 0.564 4.914 4.350 -0.001 0.000 0.290 132 T C -1.266 173.252 174.700 -0.303 0.000 1.066 132 T CA -0.835 61.151 62.100 -0.189 0.000 1.012 132 T CB 1.315 70.167 68.868 -0.027 0.000 1.184 132 T HN 0.086 nan 8.240 nan 0.000 0.522 133 W N 0.108 121.472 121.300 0.107 0.000 2.689 133 W HA 0.590 5.249 4.660 -0.001 0.000 0.340 133 W C -0.300 176.253 176.519 0.057 0.000 1.060 133 W CA -0.698 56.715 57.345 0.114 0.000 1.218 133 W CB 2.156 31.700 29.460 0.141 0.000 1.410 133 W HN 0.596 nan 8.180 nan 0.000 0.528 134 T N 2.536 117.273 114.554 0.305 0.000 2.770 134 T HA 0.654 5.003 4.350 -0.001 0.000 0.283 134 T C -0.352 174.423 174.700 0.124 0.000 0.988 134 T CA -0.405 61.795 62.100 0.166 0.000 0.957 134 T CB 0.754 69.692 68.868 0.118 0.000 0.930 134 T HN 0.472 nan 8.240 nan 0.000 0.443 135 A N 2.016 124.850 122.820 0.023 0.000 2.324 135 A HA 0.792 5.111 4.320 -0.001 0.000 0.330 135 A C 1.017 178.546 177.584 -0.091 0.000 1.165 135 A CA -0.661 51.310 52.037 -0.110 0.000 0.813 135 A CB 0.885 19.749 19.000 -0.226 0.000 1.197 135 A HN 0.921 nan 8.150 nan 0.000 0.484 136 A N 1.565 124.319 122.820 -0.109 0.000 2.220 136 A HA 0.410 4.730 4.320 -0.001 0.000 0.211 136 A C 0.318 177.890 177.584 -0.020 0.000 1.176 136 A CA 0.869 52.891 52.037 -0.024 0.000 0.834 136 A CB -0.069 18.955 19.000 0.040 0.000 0.868 136 A HN 0.790 nan 8.150 nan 0.000 0.488 137 D N -2.625 117.726 120.400 -0.081 0.000 2.581 137 D HA 0.439 5.078 4.640 -0.001 0.000 0.232 137 D C 1.034 177.268 176.300 -0.109 0.000 1.143 137 D CA -0.626 53.358 54.000 -0.027 0.000 0.881 137 D CB 0.986 41.801 40.800 0.025 0.000 1.500 137 D HN -0.168 nan 8.370 nan 0.000 0.458 138 M N 0.801 120.354 119.600 -0.077 0.000 2.159 138 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 138 M C 1.871 178.016 176.300 -0.259 0.000 1.063 138 M CA 1.262 56.477 55.300 -0.142 0.000 1.110 138 M CB -1.198 31.344 32.600 -0.097 0.000 1.374 138 M HN 0.578 nan 8.290 nan 0.000 0.411 139 A N -0.059 122.583 122.820 -0.297 0.000 1.933 139 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 139 A C 2.325 179.599 177.584 -0.516 0.000 1.175 139 A CA 1.949 53.694 52.037 -0.486 0.000 0.628 139 A CB -0.800 17.794 19.000 -0.678 0.000 0.814 139 A HN 0.490 nan 8.150 nan 0.000 0.444 140 A N -1.208 121.281 122.820 -0.552 0.000 2.119 140 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 140 A C 1.980 179.205 177.584 -0.599 0.000 1.153 140 A CA 1.202 52.681 52.037 -0.929 0.000 0.692 140 A CB -0.313 17.993 19.000 -1.156 0.000 0.799 140 A HN 0.504 nan 8.150 nan 0.000 0.458 141 Q N -0.226 119.319 119.800 -0.426 0.000 2.167 141 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 141 Q C 1.953 177.735 176.000 -0.365 0.000 0.970 141 Q CA 1.140 56.748 55.803 -0.324 0.000 0.855 141 Q CB -0.365 28.234 28.738 -0.231 0.000 0.911 141 Q HN 0.782 nan 8.270 nan 0.000 0.438 142 I N 0.396 120.679 120.570 -0.480 0.000 2.202 142 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 142 I C 2.171 177.994 176.117 -0.491 0.000 1.091 142 I CA 1.255 62.248 61.300 -0.511 0.000 1.368 142 I CB -0.395 37.112 38.000 -0.822 0.000 1.058 142 I HN 0.130 nan 8.210 nan 0.000 0.410 143 T N 0.404 114.605 114.554 -0.589 0.000 2.684 143 T HA -0.267 4.082 4.350 -0.001 0.000 0.267 143 T C 2.012 176.213 174.700 -0.833 0.000 1.036 143 T CA 1.587 63.241 62.100 -0.744 0.000 1.148 143 T CB -0.352 68.029 68.868 -0.811 0.000 0.863 143 T HN 0.301 nan 8.240 nan 0.000 0.436 144 R N 0.893 121.015 120.500 -0.629 0.000 2.083 144 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 144 R C 2.572 178.751 176.300 -0.203 0.000 1.137 144 R CA 1.484 57.331 56.100 -0.422 0.000 0.951 144 R CB -0.106 30.063 30.300 -0.219 0.000 0.851 144 R HN 0.351 nan 8.270 nan 0.000 0.434 145 R N 0.307 120.697 120.500 -0.182 0.000 2.081 145 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 145 R C 2.399 178.674 176.300 -0.042 0.000 1.131 145 R CA 1.647 57.697 56.100 -0.083 0.000 0.960 145 R CB -0.162 30.076 30.300 -0.103 0.000 0.856 145 R HN 0.240 nan 8.270 nan 0.000 0.436 146 K N -0.432 119.907 120.400 -0.102 0.000 2.103 146 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 146 K C 1.644 178.374 176.600 0.217 0.000 1.048 146 K CA 1.215 57.510 56.287 0.014 0.000 0.930 146 K CB -0.047 32.436 32.500 -0.029 0.000 0.716 146 K HN 0.277 nan 8.250 nan 0.000 0.444 147 W N 1.505 122.735 121.300 -0.116 0.000 2.863 147 W HA 0.072 4.731 4.660 -0.001 0.000 0.258 147 W C 1.570 178.146 176.519 0.094 0.000 1.298 147 W CA -0.028 57.275 57.345 -0.071 0.000 1.451 147 W CB -0.321 28.942 29.460 -0.329 0.000 1.107 147 W HN 0.182 nan 8.180 nan 0.000 0.641 148 E N 0.070 120.445 120.200 0.293 0.000 2.107 148 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 148 E C 1.888 178.597 176.600 0.181 0.000 0.982 148 E CA 1.037 57.596 56.400 0.264 0.000 0.809 148 E CB -0.159 29.661 29.700 0.200 0.000 0.756 148 E HN 0.367 nan 8.360 nan 0.000 0.459 149 Q N 0.188 120.072 119.800 0.139 0.000 2.167 149 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 149 Q C 2.175 178.236 176.000 0.101 0.000 0.970 149 Q CA 1.588 57.451 55.803 0.099 0.000 0.855 149 Q CB 0.074 28.853 28.738 0.069 0.000 0.911 149 Q HN 0.185 nan 8.270 nan 0.000 0.438 150 S N -1.439 114.339 115.700 0.129 0.000 2.535 150 S HA 0.217 4.687 4.470 -0.001 0.000 0.214 150 S C 1.327 175.975 174.600 0.079 0.000 0.980 150 S CA 0.261 58.512 58.200 0.086 0.000 0.907 150 S CB 0.648 63.888 63.200 0.067 0.000 0.790 150 S HN 0.450 nan 8.310 nan 0.000 0.510 151 G N 1.106 109.992 108.800 0.142 0.000 2.198 151 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.257 151 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.257 151 G C 0.906 175.898 174.900 0.153 0.000 1.042 151 G CA 0.200 45.391 45.100 0.152 0.000 0.791 151 G HN 1.111 nan 8.290 nan 0.000 0.502 152 A N -0.047 122.879 122.820 0.177 0.000 1.908 152 A HA 0.256 4.575 4.320 -0.001 0.000 0.218 152 A C 2.897 180.712 177.584 0.385 0.000 1.181 152 A CA 2.697 54.786 52.037 0.086 0.000 0.627 152 A CB -0.872 18.026 19.000 -0.170 0.000 0.818 152 A HN 1.963 nan 8.150 nan 0.000 0.445 153 A N -0.113 123.091 122.820 0.641 0.000 1.917 153 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 153 A C 1.898 179.607 177.584 0.209 0.000 1.182 153 A CA 1.948 54.204 52.037 0.366 0.000 0.633 153 A CB -0.621 18.397 19.000 0.029 0.000 0.819 153 A HN 0.682 nan 8.150 nan 0.000 0.448 154 E N -1.776 118.521 120.200 0.161 0.000 2.106 154 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 154 E C 1.889 178.541 176.600 0.086 0.000 0.984 154 E CA 1.216 57.676 56.400 0.099 0.000 0.806 154 E CB -0.298 29.450 29.700 0.080 0.000 0.750 154 E HN 0.932 nan 8.360 nan 0.000 0.458 155 H N -0.397 118.643 119.070 -0.050 0.000 2.319 155 H HA -0.188 4.368 4.556 -0.001 0.000 0.299 155 H C 1.541 176.798 175.328 -0.119 0.000 1.092 155 H CA 1.868 57.818 56.048 -0.164 0.000 1.302 155 H CB -0.040 29.501 29.762 -0.368 0.000 1.373 155 H HN 0.143 nan 8.280 nan 0.000 0.497 156 Y N 0.722 121.167 120.300 0.242 0.000 2.263 156 Y HA -0.083 4.466 4.550 -0.001 0.000 0.292 156 Y C 2.703 178.698 175.900 0.159 0.000 1.130 156 Y CA 1.312 59.541 58.100 0.216 0.000 1.179 156 Y CB -0.366 38.252 38.460 0.262 0.000 0.998 156 Y HN 0.215 nan 8.280 nan 0.000 0.532 157 K N 0.583 121.119 120.400 0.226 0.000 2.063 157 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 157 K C 2.259 178.912 176.600 0.087 0.000 1.048 157 K CA 1.381 57.740 56.287 0.120 0.000 0.928 157 K CB -0.326 32.210 32.500 0.060 0.000 0.713 157 K HN 0.258 nan 8.250 nan 0.000 0.442 158 A N 0.285 123.137 122.820 0.054 0.000 1.972 158 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 158 A C 2.033 179.636 177.584 0.031 0.000 1.169 158 A CA 1.406 53.452 52.037 0.014 0.000 0.635 158 A CB -0.780 18.200 19.000 -0.033 0.000 0.810 158 A HN 0.641 nan 8.150 nan 0.000 0.446 159 Y N 0.373 120.646 120.300 -0.045 0.000 2.184 159 Y HA -0.077 4.473 4.550 -0.001 0.000 0.290 159 Y C 1.869 177.823 175.900 0.089 0.000 1.129 159 Y CA 1.717 59.821 58.100 0.008 0.000 1.144 159 Y CB -0.300 38.166 38.460 0.010 0.000 0.995 159 Y HN 0.188 nan 8.280 nan 0.000 0.513 160 L N 0.181 121.437 121.223 0.056 0.000 2.046 160 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 160 L C 2.210 179.044 176.870 -0.060 0.000 1.077 160 L CA 1.885 56.718 54.840 -0.011 0.000 0.747 160 L CB -0.487 41.660 42.059 0.148 0.000 0.896 160 L HN 0.278 nan 8.230 nan 0.000 0.432 161 E N -0.589 119.597 120.200 -0.023 0.000 2.299 161 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 161 E C 1.746 178.329 176.600 -0.029 0.000 0.998 161 E CA 0.612 57.003 56.400 -0.015 0.000 0.851 161 E CB 0.120 29.820 29.700 0.001 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 0.914 109.682 108.800 -0.055 0.000 2.508 162 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.217 162 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.217 162 G C 1.130 176.005 174.900 -0.041 0.000 2.004 162 G CA -0.035 45.044 45.100 -0.034 0.000 0.750 162 G HN 0.078 nan 8.290 nan 0.000 0.730 163 E N -0.528 119.651 120.200 -0.035 0.000 2.086 163 E HA -0.222 4.128 4.350 -0.001 0.000 0.200 163 E C 2.451 179.053 176.600 0.003 0.000 1.012 163 E CA 1.520 57.970 56.400 0.083 0.000 0.812 163 E CB -0.307 29.456 29.700 0.105 0.000 0.743 163 E HN 0.337 nan 8.360 nan 0.000 0.453 164 c N -0.419 117.947 118.600 -0.391 0.000 2.413 164 c HA -0.144 4.426 4.570 -0.001 0.000 0.277 164 c C 2.666 176.764 174.090 0.014 0.000 1.228 164 c CA 1.180 57.364 56.329 -0.241 0.000 1.731 164 c CB -0.899 41.391 42.510 -0.367 0.000 2.042 164 c HN 0.360 nan 8.230 nan 0.000 0.468 165 V N 0.502 120.410 119.914 -0.011 0.000 2.427 165 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 165 V C 2.362 178.463 176.094 0.013 0.000 1.051 165 V CA 2.348 64.670 62.300 0.036 0.000 1.048 165 V CB -0.728 31.116 31.823 0.034 0.000 0.666 165 V HN 0.615 nan 8.190 nan 0.000 0.456 166 E N -1.243 118.938 120.200 -0.032 0.000 2.046 166 E HA -0.209 4.141 4.350 -0.001 0.000 0.190 166 E C 2.070 178.463 176.600 -0.345 0.000 0.982 166 E CA 1.539 57.836 56.400 -0.173 0.000 0.800 166 E CB -0.202 29.378 29.700 -0.200 0.000 0.756 166 E HN 0.694 nan 8.360 nan 0.000 0.449 167 W N 0.925 122.099 121.300 -0.210 0.000 2.381 167 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 167 W C 2.188 178.320 176.519 -0.644 0.000 1.205 167 W CA 0.220 57.292 57.345 -0.455 0.000 1.285 167 W CB -0.620 28.657 29.460 -0.305 0.000 1.133 167 W HN 0.112 nan 8.180 nan 0.000 0.521 168 L N 0.106 121.308 121.223 -0.036 0.000 2.051 168 L HA -0.288 4.051 4.340 -0.001 0.000 0.214 168 L C 2.375 179.211 176.870 -0.057 0.000 1.076 168 L CA 2.502 57.364 54.840 0.037 0.000 0.758 168 L CB -1.466 40.668 42.059 0.125 0.000 0.890 168 L HN 0.248 nan 8.230 nan 0.000 0.433 169 H N -0.802 118.124 119.070 -0.239 0.000 2.321 169 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 169 H C 2.493 177.569 175.328 -0.421 0.000 1.087 169 H CA 1.380 57.213 56.048 -0.358 0.000 1.319 169 H CB 0.092 29.567 29.762 -0.479 0.000 1.379 169 H HN 0.355 nan 8.280 nan 0.000 0.501 170 R N -0.130 120.118 120.500 -0.419 0.000 2.091 170 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 170 R C 1.704 177.875 176.300 -0.215 0.000 1.136 170 R CA 1.943 57.768 56.100 -0.460 0.000 0.959 170 R CB -0.344 29.563 30.300 -0.654 0.000 0.856 170 R HN 0.386 nan 8.270 nan 0.000 0.437 171 Y N 0.868 121.139 120.300 -0.048 0.000 2.293 171 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 171 Y C 2.153 177.826 175.900 -0.378 0.000 1.137 171 Y CA 0.693 58.747 58.100 -0.076 0.000 1.202 171 Y CB -0.533 37.945 38.460 0.031 0.000 0.990 171 Y HN 0.039 nan 8.280 nan 0.000 0.537 172 L N -0.305 120.818 121.223 -0.166 0.000 2.093 172 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 172 L C 2.288 179.009 176.870 -0.247 0.000 1.085 172 L CA 1.408 56.086 54.840 -0.271 0.000 0.755 172 L CB -0.460 41.452 42.059 -0.245 0.000 0.904 172 L HN 0.111 nan 8.230 nan 0.000 0.435 173 K N -0.134 120.151 120.400 -0.191 0.000 2.025 173 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 173 K C 1.948 178.452 176.600 -0.160 0.000 1.049 173 K CA 1.300 57.482 56.287 -0.176 0.000 0.933 173 K CB -0.111 32.248 32.500 -0.234 0.000 0.714 173 K HN 0.231 nan 8.250 nan 0.000 0.438 174 N N 0.183 118.801 118.700 -0.136 0.000 2.120 174 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 174 N C 1.496 176.928 175.510 -0.131 0.000 1.024 174 N CA 1.390 54.416 53.050 -0.041 0.000 0.852 174 N CB -0.331 38.244 38.487 0.146 0.000 1.003 174 N HN 0.257 nan 8.380 nan 0.000 0.424 175 G N 0.054 108.536 108.800 -0.530 0.000 3.523 175 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.270 175 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.270 175 G C 1.029 175.609 174.900 -0.534 0.000 1.134 175 G CA -0.414 44.130 45.100 -0.927 0.000 0.825 175 G HN 0.262 nan 8.290 nan 0.000 0.534 176 N N 1.237 119.760 118.700 -0.295 0.000 2.061 176 N HA -0.215 4.525 4.740 -0.001 0.000 0.193 176 N C 2.446 177.891 175.510 -0.107 0.000 1.030 176 N CA 1.543 54.485 53.050 -0.180 0.000 0.856 176 N CB 0.030 38.455 38.487 -0.103 0.000 1.023 176 N HN 0.282 nan 8.380 nan 0.000 0.424 177 A N 0.127 122.904 122.820 -0.072 0.000 1.902 177 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 177 A C 2.371 179.950 177.584 -0.009 0.000 1.181 177 A CA 1.999 54.024 52.037 -0.020 0.000 0.623 177 A CB -1.057 17.945 19.000 0.003 0.000 0.818 177 A HN 0.422 nan 8.150 nan 0.000 0.443 178 T N 0.349 114.886 114.554 -0.029 0.000 2.746 178 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 178 T C 1.719 176.431 174.700 0.020 0.000 1.039 178 T CA 1.267 63.381 62.100 0.023 0.000 1.142 178 T CB -0.224 68.717 68.868 0.122 0.000 0.866 178 T HN 0.182 nan 8.240 nan 0.000 0.444 179 L N 0.565 121.754 121.223 -0.055 0.000 2.141 179 L HA 0.072 4.411 4.340 -0.001 0.000 0.209 179 L C 2.008 178.937 176.870 0.098 0.000 1.094 179 L CA 1.244 56.096 54.840 0.019 0.000 0.763 179 L CB -1.241 40.770 42.059 -0.080 0.000 0.908 179 L HN 0.266 nan 8.230 nan 0.000 0.437 180 L N -0.951 120.312 121.223 0.066 0.000 2.478 180 L HA 0.018 4.357 4.340 -0.001 0.000 0.223 180 L C 1.372 178.310 176.870 0.114 0.000 1.140 180 L CA 0.495 55.390 54.840 0.093 0.000 0.842 180 L CB -0.677 41.420 42.059 0.064 0.000 0.953 180 L HN 0.075 nan 8.230 nan 0.000 0.452 181 R N -0.008 120.561 120.500 0.114 0.000 2.442 181 R HA 0.272 4.612 4.340 -0.001 0.000 0.291 181 R C -0.019 176.410 176.300 0.215 0.000 1.069 181 R CA 0.317 56.491 56.100 0.124 0.000 1.022 181 R CB 0.419 30.765 30.300 0.076 0.000 0.976 181 R HN 0.242 nan 8.270 nan 0.000 0.443 182 T N -0.165 114.521 114.554 0.220 0.000 2.908 182 T HA 0.418 4.767 4.350 -0.001 0.000 0.290 182 T C -0.861 174.013 174.700 0.289 0.000 1.034 182 T CA -1.085 61.209 62.100 0.324 0.000 1.010 182 T CB 1.818 70.850 68.868 0.272 0.000 1.068 182 T HN 0.402 nan 8.240 nan 0.000 0.481 183 D N 1.825 122.446 120.400 0.369 0.000 2.492 183 D HA 0.390 5.029 4.640 -0.001 0.000 0.248 183 D C -0.362 176.093 176.300 0.258 0.000 1.101 183 D CA -0.406 53.752 54.000 0.264 0.000 0.840 183 D CB 2.124 43.066 40.800 0.238 0.000 1.209 183 D HN 0.516 nan 8.370 nan 0.000 0.524 184 S N 2.596 118.409 115.700 0.189 0.000 2.580 184 S HA 0.298 4.767 4.470 -0.001 0.000 0.274 184 S C -2.112 172.536 174.600 0.080 0.000 1.329 184 S CA -0.942 57.342 58.200 0.139 0.000 1.036 184 S CB 0.866 64.144 63.200 0.130 0.000 0.919 184 S HN 0.360 nan 8.310 nan 0.000 0.515 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -1.070 176.287 177.300 0.096 0.000 1.216 185 P CA -0.302 62.843 63.100 0.076 0.000 0.776 185 P CB 0.403 32.040 31.700 -0.105 0.000 0.881 186 K N 1.721 122.210 120.400 0.149 0.000 2.183 186 K HA 0.674 4.994 4.320 -0.001 0.000 0.274 186 K C -0.141 176.579 176.600 0.200 0.000 1.009 186 K CA -0.661 55.707 56.287 0.135 0.000 0.888 186 K CB 1.661 34.227 32.500 0.111 0.000 1.078 186 K HN 0.474 nan 8.250 nan 0.000 0.459 187 A N 3.150 126.080 122.820 0.182 0.000 2.380 187 A HA 0.646 4.966 4.320 -0.001 0.000 0.315 187 A C -1.037 176.744 177.584 0.328 0.000 1.101 187 A CA -0.695 51.488 52.037 0.244 0.000 0.771 187 A CB 0.968 20.038 19.000 0.117 0.000 1.287 187 A HN 0.953 nan 8.150 nan 0.000 0.436 188 H N -1.034 118.159 119.070 0.205 0.000 3.042 188 H HA 0.663 5.218 4.556 -0.001 0.000 0.346 188 H C -2.187 173.350 175.328 0.348 0.000 1.294 188 H CA -0.961 55.212 56.048 0.207 0.000 1.141 188 H CB 0.612 30.457 29.762 0.139 0.000 1.872 188 H HN 0.447 nan 8.280 nan 0.000 0.541 189 V N 2.198 122.312 119.914 0.334 0.000 2.483 189 V HA 0.469 4.588 4.120 -0.001 0.000 0.295 189 V C 0.497 176.882 176.094 0.484 0.000 1.035 189 V CA -0.137 62.403 62.300 0.399 0.000 0.896 189 V CB 1.543 33.661 31.823 0.491 0.000 0.986 189 V HN 1.069 nan 8.190 nan 0.000 0.447 190 T N 0.899 115.646 114.554 0.322 0.000 2.940 190 T HA 0.712 5.061 4.350 -0.001 0.000 0.288 190 T C -0.859 173.576 174.700 -0.440 0.000 1.045 190 T CA -0.726 61.426 62.100 0.087 0.000 1.018 190 T CB 1.857 70.857 68.868 0.220 0.000 1.151 190 T HN 0.830 nan 8.240 nan 0.000 0.529 191 H N -0.270 118.139 119.070 -1.102 0.000 2.759 191 H HA 0.590 5.145 4.556 -0.001 0.000 0.354 191 H C -1.465 173.214 175.328 -1.082 0.000 1.074 191 H CA -0.625 54.691 56.048 -1.220 0.000 1.226 191 H CB 1.227 29.867 29.762 -1.869 0.000 1.648 191 H HN 0.887 nan 8.280 nan 0.000 0.529 192 H N 4.035 122.819 119.070 -0.476 0.000 2.894 192 H HA 0.292 4.847 4.556 -0.001 0.000 0.367 192 H C -2.581 172.570 175.328 -0.294 0.000 1.144 192 H CA -2.074 53.823 56.048 -0.251 0.000 1.180 192 H CB 1.779 31.413 29.762 -0.213 0.000 1.758 192 H HN 0.503 nan 8.280 nan 0.000 0.541 193 P HA 0.073 nan 4.420 nan 0.000 0.270 193 P C 0.078 177.326 177.300 -0.087 0.000 1.223 193 P CA -0.040 63.022 63.100 -0.064 0.000 0.785 193 P CB 2.007 33.701 31.700 -0.010 0.000 0.923 194 R N 0.344 120.785 120.500 -0.098 0.000 4.528 194 R HA 0.154 4.493 4.340 -0.001 0.000 0.121 194 R C 0.040 176.296 176.300 -0.074 0.000 0.727 194 R CA 0.411 56.451 56.100 -0.100 0.000 0.977 194 R CB 0.176 30.391 30.300 -0.142 0.000 1.506 194 R HN 0.658 nan 8.270 nan 0.000 0.428 195 S N -0.165 115.492 115.700 -0.072 0.000 2.705 195 S HA 0.400 4.869 4.470 -0.001 0.000 0.280 195 S C -1.179 173.394 174.600 -0.045 0.000 1.174 195 S CA -0.935 57.235 58.200 -0.051 0.000 0.823 195 S CB 1.809 64.980 63.200 -0.049 0.000 1.162 195 S HN 0.155 nan 8.310 nan 0.000 0.487 196 K N 0.881 121.262 120.400 -0.032 0.000 2.366 196 K HA 0.246 4.565 4.320 -0.001 0.000 0.272 196 K C 1.182 177.766 176.600 -0.027 0.000 1.151 196 K CA 1.396 57.669 56.287 -0.024 0.000 1.173 196 K CB -0.654 31.835 32.500 -0.017 0.000 0.853 196 K HN 1.243 nan 8.250 nan 0.000 0.473 197 G N 2.948 111.733 108.800 -0.025 0.000 2.143 197 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.249 197 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.249 197 G C -0.316 174.560 174.900 -0.041 0.000 0.981 197 G CA 0.078 45.164 45.100 -0.023 0.000 0.665 197 G HN 0.633 nan 8.290 nan 0.000 0.528 198 E N -0.736 119.424 120.200 -0.067 0.000 2.317 198 E HA 0.671 5.020 4.350 -0.001 0.000 0.270 198 E C -0.140 176.364 176.600 -0.159 0.000 0.885 198 E CA -0.581 55.753 56.400 -0.110 0.000 0.760 198 E CB 2.977 32.610 29.700 -0.110 0.000 1.227 198 E HN 0.824 nan 8.360 nan 0.000 0.434 199 V N -1.664 118.102 119.914 -0.248 0.000 3.102 199 V HA 0.678 4.797 4.120 -0.001 0.000 0.312 199 V C -0.426 175.401 176.094 -0.446 0.000 1.135 199 V CA -0.701 61.371 62.300 -0.380 0.000 1.022 199 V CB 1.937 33.410 31.823 -0.584 0.000 1.056 199 V HN 0.611 nan 8.190 nan 0.000 0.436 200 T N 3.581 117.852 114.554 -0.472 0.000 2.794 200 T HA 0.672 5.021 4.350 -0.001 0.000 0.280 200 T C -0.399 173.983 174.700 -0.529 0.000 0.987 200 T CA -0.222 61.623 62.100 -0.425 0.000 0.993 200 T CB 0.869 69.581 68.868 -0.261 0.000 0.939 200 T HN 0.622 nan 8.240 nan 0.000 0.449 201 L N 3.559 124.443 121.223 -0.566 0.000 2.296 201 L HA 0.633 4.972 4.340 -0.001 0.000 0.286 201 L C 0.231 176.938 176.870 -0.273 0.000 1.023 201 L CA -0.856 53.699 54.840 -0.475 0.000 0.812 201 L CB 1.487 43.157 42.059 -0.649 0.000 1.223 201 L HN 0.443 nan 8.230 nan 0.000 0.421 202 R N 2.771 123.260 120.500 -0.019 0.000 2.409 202 R HA 0.401 4.741 4.340 -0.001 0.000 0.313 202 R C -1.194 175.208 176.300 0.170 0.000 0.953 202 R CA -0.350 55.733 56.100 -0.027 0.000 0.849 202 R CB 1.462 31.550 30.300 -0.353 0.000 1.171 202 R HN 0.709 nan 8.270 nan 0.000 0.458 203 c N 6.463 125.265 118.600 0.335 0.000 2.347 203 c HA 0.588 5.157 4.570 -0.001 0.000 0.353 203 c C -0.989 173.148 174.090 0.079 0.000 1.273 203 c CA -0.547 55.896 56.329 0.189 0.000 1.861 203 c CB -0.614 41.844 42.510 -0.087 0.000 2.420 203 c HN 0.902 nan 8.230 nan 0.000 0.542 204 W N 4.147 125.458 121.300 0.018 0.000 2.606 204 W HA 0.635 5.294 4.660 -0.001 0.000 0.332 204 W C -0.130 176.472 176.519 0.139 0.000 1.052 204 W CA -0.400 57.002 57.345 0.096 0.000 1.223 204 W CB 1.617 31.010 29.460 -0.111 0.000 1.383 204 W HN 0.927 nan 8.180 nan 0.000 0.524 205 A N 4.260 127.361 122.820 0.469 0.000 2.353 205 A HA 0.868 5.187 4.320 -0.001 0.000 0.299 205 A C -1.480 176.449 177.584 0.575 0.000 1.089 205 A CA -0.606 51.661 52.037 0.384 0.000 0.736 205 A CB 0.643 19.723 19.000 0.134 0.000 1.195 205 A HN 0.666 nan 8.150 nan 0.000 0.447 206 L N 1.385 122.898 121.223 0.482 0.000 2.370 206 L HA 0.750 5.090 4.340 -0.001 0.000 0.266 206 L C 1.094 178.142 176.870 0.296 0.000 1.002 206 L CA -0.287 54.785 54.840 0.387 0.000 0.818 206 L CB 2.113 44.346 42.059 0.291 0.000 1.325 206 L HN 1.299 nan 8.230 nan 0.000 0.418 207 G N 1.794 110.675 108.800 0.135 0.000 2.160 207 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 207 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 207 G C -0.353 174.627 174.900 0.133 0.000 1.022 207 G CA 0.360 45.509 45.100 0.082 0.000 0.741 207 G HN 0.580 nan 8.290 nan 0.000 0.508 208 F N -1.155 118.854 119.950 0.098 0.000 2.432 208 F HA 0.882 5.409 4.527 -0.001 0.000 0.329 208 F C -0.265 175.702 175.800 0.279 0.000 1.076 208 F CA -2.575 55.443 58.000 0.030 0.000 1.018 208 F CB 1.272 40.084 39.000 -0.313 0.000 1.201 208 F HN 0.178 nan 8.300 nan 0.000 0.489 209 Y N 2.748 123.285 120.300 0.395 0.000 2.480 209 Y HA 0.448 4.997 4.550 -0.001 0.000 0.329 209 Y C -2.849 173.367 175.900 0.527 0.000 1.127 209 Y CA -2.342 56.033 58.100 0.458 0.000 1.037 209 Y CB 2.297 40.935 38.460 0.297 0.000 1.320 209 Y HN 0.521 nan 8.280 nan 0.000 0.446 210 P HA 0.122 nan 4.420 nan 0.000 0.275 210 P C -0.063 177.182 177.300 -0.091 0.000 1.270 210 P CA 0.547 63.221 63.100 -0.711 0.000 0.791 210 P CB 0.797 32.232 31.700 -0.443 0.000 1.089 211 A N -0.296 122.269 122.820 -0.426 0.000 2.067 211 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 211 A C 0.398 177.990 177.584 0.013 0.000 1.158 211 A CA 1.044 52.801 52.037 -0.467 0.000 0.661 211 A CB -1.484 16.808 19.000 -1.180 0.000 0.801 211 A HN 0.563 nan 8.150 nan 0.000 0.452 212 D N -0.623 119.752 120.400 -0.041 0.000 2.450 212 D HA 0.478 5.117 4.640 -0.001 0.000 0.247 212 D C -0.366 175.962 176.300 0.046 0.000 1.162 212 D CA 0.804 54.783 54.000 -0.035 0.000 0.879 212 D CB 0.901 41.637 40.800 -0.107 0.000 1.163 212 D HN 0.361 nan 8.370 nan 0.000 0.472 213 I N 0.834 121.398 120.570 -0.009 0.000 2.882 213 I HA 0.279 4.448 4.170 -0.001 0.000 0.298 213 I C -1.402 174.687 176.117 -0.047 0.000 1.462 213 I CA -0.384 60.875 61.300 -0.067 0.000 1.000 213 I CB 2.229 40.001 38.000 -0.381 0.000 1.340 213 I HN 0.249 nan 8.210 nan 0.000 0.462 214 T N 6.269 120.822 114.554 -0.002 0.000 2.879 214 T HA 0.603 4.952 4.350 -0.001 0.000 0.290 214 T C -1.193 173.570 174.700 0.105 0.000 0.993 214 T CA -0.426 61.698 62.100 0.039 0.000 0.975 214 T CB 1.593 70.467 68.868 0.010 0.000 0.981 214 T HN 0.165 nan 8.240 nan 0.000 0.439 215 L N 3.585 124.842 121.223 0.057 0.000 2.346 215 L HA 0.805 5.145 4.340 -0.001 0.000 0.276 215 L C 0.481 177.382 176.870 0.053 0.000 1.006 215 L CA -0.279 54.577 54.840 0.026 0.000 0.817 215 L CB 1.785 43.846 42.059 0.005 0.000 1.272 215 L HN 0.940 nan 8.230 nan 0.000 0.421 216 T N -1.664 112.894 114.554 0.007 0.000 2.903 216 T HA 0.661 5.011 4.350 -0.001 0.000 0.299 216 T C -1.207 173.453 174.700 -0.067 0.000 1.093 216 T CA -0.732 61.405 62.100 0.061 0.000 1.002 216 T CB 1.157 70.115 68.868 0.150 0.000 1.127 216 T HN 0.327 nan 8.240 nan 0.000 0.488 217 W N 0.710 122.072 121.300 0.104 0.000 2.689 217 W HA 0.669 5.329 4.660 -0.001 0.000 0.340 217 W C -0.342 176.248 176.519 0.119 0.000 1.060 217 W CA -0.488 56.929 57.345 0.120 0.000 1.218 217 W CB 2.240 31.778 29.460 0.129 0.000 1.410 217 W HN 0.754 nan 8.180 nan 0.000 0.528 218 Q N 2.081 122.127 119.800 0.409 0.000 2.397 218 Q HA 0.580 4.919 4.340 -0.001 0.000 0.275 218 Q C -1.621 174.490 176.000 0.184 0.000 1.090 218 Q CA -1.240 54.708 55.803 0.242 0.000 0.809 218 Q CB 2.661 31.480 28.738 0.134 0.000 1.362 218 Q HN 0.328 nan 8.270 nan 0.000 0.431 219 L N 2.646 123.881 121.223 0.020 0.000 2.276 219 L HA 0.486 4.825 4.340 -0.001 0.000 0.286 219 L C -0.809 175.972 176.870 -0.147 0.000 1.024 219 L CA 0.033 54.719 54.840 -0.257 0.000 0.826 219 L CB 0.515 42.389 42.059 -0.307 0.000 1.211 219 L HN 0.638 nan 8.230 nan 0.000 0.422 220 N N 4.464 123.078 118.700 -0.144 0.000 2.725 220 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 220 N C 1.033 176.527 175.510 -0.025 0.000 1.031 220 N CA 1.255 54.264 53.050 -0.070 0.000 0.720 220 N CB -1.237 37.206 38.487 -0.074 0.000 0.930 220 N HN 1.226 nan 8.380 nan 0.000 0.543 221 G N -1.449 107.350 108.800 -0.001 0.000 2.184 221 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.264 221 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.264 221 G C -0.161 174.755 174.900 0.026 0.000 0.975 221 G CA 0.677 45.788 45.100 0.019 0.000 0.642 221 G HN 0.485 nan 8.290 nan 0.000 0.536 222 E N 1.013 121.225 120.200 0.019 0.000 2.216 222 E HA 0.339 4.689 4.350 -0.001 0.000 0.279 222 E C 0.390 177.024 176.600 0.056 0.000 0.997 222 E CA -0.550 55.867 56.400 0.028 0.000 0.817 222 E CB 0.850 30.557 29.700 0.013 0.000 1.096 222 E HN 0.353 nan 8.360 nan 0.000 0.393 223 E N 1.908 122.145 120.200 0.063 0.000 2.422 223 E HA 0.157 4.507 4.350 -0.001 0.000 0.260 223 E C -0.223 176.438 176.600 0.103 0.000 1.108 223 E CA 0.179 56.632 56.400 0.088 0.000 0.943 223 E CB 0.669 30.409 29.700 0.067 0.000 0.961 223 E HN 0.352 nan 8.360 nan 0.000 0.443 224 L N 1.285 122.592 121.223 0.140 0.000 2.406 224 L HA 0.249 4.588 4.340 -0.001 0.000 0.272 224 L C 0.862 177.807 176.870 0.125 0.000 0.980 224 L CA -0.178 54.749 54.840 0.144 0.000 0.831 224 L CB 1.978 44.164 42.059 0.212 0.000 1.253 224 L HN 0.699 nan 8.230 nan 0.000 0.406 225 T N -1.107 113.497 114.554 0.084 0.000 3.098 225 T HA 0.037 4.386 4.350 -0.001 0.000 0.256 225 T C 0.625 175.352 174.700 0.045 0.000 0.921 225 T CA 0.264 62.403 62.100 0.065 0.000 0.916 225 T CB 0.280 69.177 68.868 0.048 0.000 1.246 225 T HN 0.521 nan 8.240 nan 0.000 0.511 226 Q N 1.433 121.254 119.800 0.035 0.000 2.470 226 Q HA -0.179 4.160 4.340 -0.001 0.000 0.290 226 Q C -0.778 175.240 176.000 0.029 0.000 1.353 226 Q CA 0.793 56.617 55.803 0.035 0.000 0.787 226 Q CB -1.965 26.802 28.738 0.049 0.000 1.158 226 Q HN 0.687 nan 8.270 nan 0.000 0.426 227 D N -0.382 120.027 120.400 0.014 0.000 2.760 227 D HA -0.209 4.431 4.640 -0.001 0.000 0.244 227 D C -1.028 175.267 176.300 -0.010 0.000 1.123 227 D CA 1.741 55.737 54.000 -0.007 0.000 0.719 227 D CB -0.729 40.054 40.800 -0.027 0.000 1.045 227 D HN 0.564 nan 8.370 nan 0.000 0.426 228 M N 1.608 121.223 119.600 0.025 0.000 2.197 228 M HA 0.292 4.771 4.480 -0.001 0.000 0.301 228 M C -0.536 175.804 176.300 0.067 0.000 0.987 228 M CA -0.687 54.645 55.300 0.052 0.000 0.921 228 M CB 1.535 34.210 32.600 0.125 0.000 1.569 228 M HN 0.113 nan 8.290 nan 0.000 0.431 229 E N 5.472 125.725 120.200 0.089 0.000 2.197 229 E HA 0.573 4.922 4.350 -0.001 0.000 0.281 229 E C -1.861 174.843 176.600 0.173 0.000 0.995 229 E CA -0.757 55.717 56.400 0.123 0.000 0.808 229 E CB 0.996 30.798 29.700 0.170 0.000 1.093 229 E HN 0.643 nan 8.360 nan 0.000 0.394 230 L N 2.567 123.795 121.223 0.008 0.000 2.445 230 L HA 0.560 4.899 4.340 -0.001 0.000 0.262 230 L C -0.665 175.967 176.870 -0.396 0.000 0.974 230 L CA -1.197 53.547 54.840 -0.158 0.000 0.822 230 L CB 0.964 43.000 42.059 -0.039 0.000 1.339 230 L HN 0.269 nan 8.230 nan 0.000 0.409 231 V N -1.283 118.151 119.914 -0.800 0.000 3.036 231 V HA 0.579 4.698 4.120 -0.001 0.000 0.308 231 V C 0.364 176.241 176.094 -0.362 0.000 1.070 231 V CA -0.556 61.341 62.300 -0.673 0.000 1.056 231 V CB 0.804 32.034 31.823 -0.988 0.000 1.084 231 V HN 0.840 nan 8.190 nan 0.000 0.471 232 E N 1.536 121.597 120.200 -0.232 0.000 2.392 232 E HA 0.171 4.520 4.350 -0.001 0.000 0.264 232 E C 0.355 176.899 176.600 -0.094 0.000 1.024 232 E CA 0.166 56.492 56.400 -0.124 0.000 0.903 232 E CB 0.648 30.302 29.700 -0.076 0.000 0.963 232 E HN 0.875 nan 8.360 nan 0.000 0.432 233 T N 3.972 118.507 114.554 -0.032 0.000 2.946 233 T HA 0.154 4.503 4.350 -0.001 0.000 0.311 233 T C 0.625 175.381 174.700 0.093 0.000 1.063 233 T CA 0.213 62.345 62.100 0.054 0.000 1.139 233 T CB 0.227 69.128 68.868 0.055 0.000 0.994 233 T HN 0.395 nan 8.240 nan 0.000 0.547 234 R N 1.914 122.523 120.500 0.182 0.000 2.698 234 R HA 0.544 4.884 4.340 -0.001 0.000 0.275 234 R C -3.391 173.050 176.300 0.235 0.000 1.001 234 R CA -2.444 53.770 56.100 0.189 0.000 0.896 234 R CB 1.300 31.654 30.300 0.090 0.000 1.218 234 R HN 0.272 nan 8.270 nan 0.000 0.462 235 P HA 0.082 nan 4.420 nan 0.000 0.276 235 P C 0.110 177.314 177.300 -0.161 0.000 1.230 235 P CA -0.151 62.816 63.100 -0.221 0.000 0.776 235 P CB 1.534 33.118 31.700 -0.193 0.000 0.888 236 A N 3.257 125.934 122.820 -0.238 0.000 2.066 236 A HA 0.214 4.534 4.320 -0.001 0.000 0.218 236 A C 1.714 179.234 177.584 -0.107 0.000 1.157 236 A CA 1.530 53.494 52.037 -0.121 0.000 0.670 236 A CB -1.333 17.596 19.000 -0.118 0.000 0.804 236 A HN 0.705 nan 8.150 nan 0.000 0.453 237 G N -0.224 108.481 108.800 -0.159 0.000 2.194 237 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.236 237 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.236 237 G C 0.317 175.153 174.900 -0.106 0.000 0.987 237 G CA 0.819 45.853 45.100 -0.110 0.000 0.635 237 G HN 0.837 nan 8.290 nan 0.000 0.520 238 D N -0.310 120.014 120.400 -0.126 0.000 2.402 238 D HA 0.451 5.090 4.640 -0.001 0.000 0.216 238 D C 1.700 177.927 176.300 -0.122 0.000 1.128 238 D CA 0.600 54.541 54.000 -0.099 0.000 0.833 238 D CB -0.215 40.541 40.800 -0.074 0.000 0.971 238 D HN 1.555 nan 8.370 nan 0.000 0.503 239 G N -0.003 108.686 108.800 -0.184 0.000 2.232 239 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.226 239 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.226 239 G C 0.569 175.333 174.900 -0.225 0.000 0.996 239 G CA 0.330 45.319 45.100 -0.185 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 T N -1.444 112.951 114.554 -0.266 0.000 2.910 240 T HA 0.814 5.163 4.350 -0.001 0.000 0.279 240 T C -0.095 174.228 174.700 -0.628 0.000 0.989 240 T CA -0.665 61.300 62.100 -0.225 0.000 0.968 240 T CB 2.136 70.953 68.868 -0.087 0.000 1.135 240 T HN 0.404 nan 8.240 nan 0.000 0.562 241 F N -0.514 119.164 119.950 -0.453 0.000 2.631 241 F HA 0.625 5.151 4.527 -0.001 0.000 0.328 241 F C 0.254 175.573 175.800 -0.801 0.000 1.067 241 F CA -1.006 56.604 58.000 -0.651 0.000 0.969 241 F CB 2.431 40.952 39.000 -0.798 0.000 1.332 241 F HN 0.564 nan 8.300 nan 0.000 0.490 242 Q N 0.954 120.674 119.800 -0.133 0.000 2.421 242 Q HA 0.606 4.945 4.340 -0.001 0.000 0.280 242 Q C -1.521 174.687 176.000 0.347 0.000 1.085 242 Q CA -1.278 54.638 55.803 0.188 0.000 0.807 242 Q CB 3.807 32.690 28.738 0.242 0.000 1.405 242 Q HN 0.503 nan 8.270 nan 0.000 0.419 243 K N 1.402 122.073 120.400 0.451 0.000 2.568 243 K HA 0.505 4.824 4.320 -0.001 0.000 0.273 243 K C -1.953 174.756 176.600 0.182 0.000 0.951 243 K CA -0.586 55.826 56.287 0.209 0.000 0.854 243 K CB 1.938 34.586 32.500 0.247 0.000 1.424 243 K HN 0.750 nan 8.250 nan 0.000 0.427 244 W N 0.810 122.064 121.300 -0.076 0.000 3.062 244 W HA 0.835 5.494 4.660 -0.001 0.000 0.336 244 W C -1.899 174.532 176.519 -0.147 0.000 1.224 244 W CA -1.159 56.036 57.345 -0.250 0.000 1.159 244 W CB 1.374 30.343 29.460 -0.817 0.000 1.454 244 W HN 0.688 nan 8.180 nan 0.000 0.569 245 A N 1.911 125.024 122.820 0.488 0.000 2.455 245 A HA 0.727 5.046 4.320 -0.001 0.000 0.300 245 A C -0.884 177.039 177.584 0.564 0.000 1.040 245 A CA -0.429 51.907 52.037 0.498 0.000 0.697 245 A CB 1.653 20.864 19.000 0.351 0.000 1.265 245 A HN 0.966 nan 8.150 nan 0.000 0.407 246 S N 0.285 116.197 115.700 0.353 0.000 2.570 246 S HA 0.884 5.354 4.470 -0.001 0.000 0.286 246 S C -0.528 173.914 174.600 -0.262 0.000 1.099 246 S CA -0.160 58.027 58.200 -0.021 0.000 0.913 246 S CB 1.374 64.450 63.200 -0.206 0.000 1.085 246 S HN 2.071 nan 8.310 nan 0.000 0.480 247 V N -1.025 118.512 119.914 -0.629 0.000 3.007 247 V HA 0.855 4.974 4.120 -0.001 0.000 0.311 247 V C -0.695 175.067 176.094 -0.553 0.000 1.120 247 V CA -0.943 61.002 62.300 -0.591 0.000 0.980 247 V CB 1.368 32.711 31.823 -0.800 0.000 1.033 247 V HN 0.815 nan 8.190 nan 0.000 0.429 248 V N 2.938 122.615 119.914 -0.396 0.000 2.439 248 V HA 0.707 4.827 4.120 -0.001 0.000 0.282 248 V C -0.142 175.720 176.094 -0.385 0.000 1.039 248 V CA -0.257 61.833 62.300 -0.350 0.000 0.913 248 V CB 1.487 33.179 31.823 -0.219 0.000 0.983 248 V HN 0.782 nan 8.190 nan 0.000 0.460 249 V N 6.439 126.105 119.914 -0.414 0.000 2.841 249 V HA 0.445 4.564 4.120 -0.001 0.000 0.310 249 V C -2.550 173.411 176.094 -0.222 0.000 1.090 249 V CA -2.051 59.983 62.300 -0.444 0.000 0.930 249 V CB 2.856 34.218 31.823 -0.769 0.000 1.014 249 V HN 0.706 nan 8.190 nan 0.000 0.425 250 P HA 0.110 nan 4.420 nan 0.000 0.268 250 P C -0.109 177.179 177.300 -0.020 0.000 1.204 250 P CA -0.081 63.001 63.100 -0.031 0.000 0.768 250 P CB 0.436 32.155 31.700 0.031 0.000 0.842 251 L N 3.031 124.243 121.223 -0.019 0.000 2.578 251 L HA 0.030 4.369 4.340 -0.001 0.000 0.279 251 L C 1.511 178.414 176.870 0.054 0.000 1.227 251 L CA 1.650 56.501 54.840 0.019 0.000 0.900 251 L CB -0.561 41.508 42.059 0.017 0.000 1.144 251 L HN 0.845 nan 8.230 nan 0.000 0.496 252 G N 3.590 112.444 108.800 0.090 0.000 2.268 252 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.240 252 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.240 252 G C 0.738 175.711 174.900 0.122 0.000 1.010 252 G CA 0.058 45.217 45.100 0.098 0.000 0.618 252 G HN 0.570 nan 8.290 nan 0.000 0.516 253 K N 0.687 121.169 120.400 0.136 0.000 2.437 253 K HA 0.354 4.674 4.320 -0.001 0.000 0.205 253 K C 1.398 178.180 176.600 0.302 0.000 1.026 253 K CA 0.303 56.706 56.287 0.193 0.000 1.153 253 K CB 0.649 33.274 32.500 0.207 0.000 0.863 253 K HN 0.497 nan 8.250 nan 0.000 0.502 254 E N 0.498 120.855 120.200 0.262 0.000 2.274 254 E HA -0.078 4.272 4.350 -0.001 0.000 0.194 254 E C 1.307 178.159 176.600 0.421 0.000 0.996 254 E CA 0.734 57.319 56.400 0.309 0.000 0.840 254 E CB 0.182 30.072 29.700 0.316 0.000 0.772 254 E HN 0.105 nan 8.360 nan 0.000 0.491 255 Q N 0.074 120.069 119.800 0.326 0.000 2.444 255 Q HA 0.071 4.410 4.340 -0.001 0.000 0.206 255 Q C 0.717 176.840 176.000 0.204 0.000 0.948 255 Q CA 0.364 56.321 55.803 0.255 0.000 0.946 255 Q CB 0.183 29.020 28.738 0.165 0.000 1.027 255 Q HN 0.247 nan 8.270 nan 0.000 0.513 256 N N -0.404 118.418 118.700 0.204 0.000 2.494 256 N HA -0.035 4.705 4.740 -0.001 0.000 0.182 256 N C -0.445 175.000 175.510 -0.108 0.000 1.076 256 N CA 0.439 53.481 53.050 -0.013 0.000 0.908 256 N CB 0.185 38.563 38.487 -0.182 0.000 0.967 256 N HN 0.249 nan 8.380 nan 0.000 0.449 257 Y N -0.622 119.794 120.300 0.193 0.000 2.387 257 Y HA 0.466 5.015 4.550 -0.001 0.000 0.336 257 Y C 0.408 176.554 175.900 0.409 0.000 1.067 257 Y CA -0.616 57.666 58.100 0.304 0.000 1.114 257 Y CB 1.786 40.404 38.460 0.263 0.000 1.208 257 Y HN -0.329 nan 8.280 nan 0.000 0.458 258 T N 2.505 117.363 114.554 0.507 0.000 2.886 258 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 258 T C -1.412 173.258 174.700 -0.050 0.000 1.012 258 T CA -0.551 61.677 62.100 0.214 0.000 0.982 258 T CB 0.961 69.893 68.868 0.106 0.000 1.018 258 T HN 0.798 nan 8.240 nan 0.000 0.451 259 c N 5.135 123.465 118.600 -0.450 0.000 2.355 259 c HA 0.762 5.332 4.570 -0.001 0.000 0.332 259 c C -0.522 173.324 174.090 -0.407 0.000 1.255 259 c CA -0.700 55.131 56.329 -0.829 0.000 1.792 259 c CB -0.211 41.564 42.510 -1.225 0.000 2.300 259 c HN 0.793 nan 8.230 nan 0.000 0.515 260 R N 4.593 124.894 120.500 -0.332 0.000 2.494 260 R HA 0.652 4.991 4.340 -0.001 0.000 0.305 260 R C -1.420 174.681 176.300 -0.331 0.000 0.959 260 R CA -0.520 55.394 56.100 -0.311 0.000 0.864 260 R CB 1.943 32.093 30.300 -0.249 0.000 1.159 260 R HN 0.619 nan 8.270 nan 0.000 0.446 261 V N 4.390 124.067 119.914 -0.396 0.000 2.409 261 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 261 V C -1.090 174.784 176.094 -0.367 0.000 1.020 261 V CA -0.784 61.352 62.300 -0.274 0.000 0.848 261 V CB 1.248 32.963 31.823 -0.180 0.000 0.990 261 V HN 0.569 nan 8.190 nan 0.000 0.430 262 Y N 4.067 124.324 120.300 -0.071 0.000 2.328 262 Y HA 0.637 5.186 4.550 -0.001 0.000 0.333 262 Y C 0.139 176.027 175.900 -0.021 0.000 0.958 262 Y CA -0.377 57.696 58.100 -0.046 0.000 1.167 262 Y CB 1.127 39.554 38.460 -0.055 0.000 1.151 262 Y HN 0.668 nan 8.280 nan 0.000 0.470 263 H N 2.813 121.882 119.070 -0.002 0.000 3.012 263 H HA 0.157 4.712 4.556 -0.001 0.000 0.367 263 H C 0.144 175.470 175.328 -0.003 0.000 1.211 263 H CA -0.535 55.484 56.048 -0.049 0.000 1.139 263 H CB 2.269 31.953 29.762 -0.131 0.000 1.838 263 H HN 0.899 nan 8.280 nan 0.000 0.550 264 E N 1.742 121.618 120.200 -0.539 0.000 2.482 264 E HA 0.005 4.355 4.350 -0.001 0.000 0.196 264 E C 0.999 177.540 176.600 -0.098 0.000 1.047 264 E CA 0.752 56.996 56.400 -0.261 0.000 0.869 264 E CB 0.057 29.592 29.700 -0.275 0.000 0.836 264 E HN 0.675 nan 8.360 nan 0.000 0.520 265 G N 0.974 109.806 108.800 0.054 0.000 2.712 265 G HA2 0.046 4.005 3.960 -0.001 0.000 0.212 265 G HA3 0.046 4.005 3.960 -0.001 0.000 0.212 265 G C 0.479 175.482 174.900 0.172 0.000 1.142 265 G CA -0.233 45.003 45.100 0.227 0.000 0.789 265 G HN 0.065 nan 8.290 nan 0.000 0.535 266 L N 1.644 122.958 121.223 0.152 0.000 2.349 266 L HA 0.318 4.657 4.340 -0.001 0.000 0.275 266 L C -0.584 176.315 176.870 0.049 0.000 1.115 266 L CA -2.362 52.531 54.840 0.088 0.000 0.820 266 L CB 1.409 43.507 42.059 0.064 0.000 1.135 266 L HN -0.051 nan 8.230 nan 0.000 0.445 267 P HA -0.081 nan 4.420 nan 0.000 0.221 267 P C -0.381 176.928 177.300 0.014 0.000 1.150 267 P CA 0.791 63.905 63.100 0.024 0.000 0.800 267 P CB 0.494 32.207 31.700 0.021 0.000 0.787 268 E N -1.777 118.426 120.200 0.005 0.000 2.409 268 E HA 0.448 4.797 4.350 -0.001 0.000 0.280 268 E C -3.270 173.303 176.600 -0.045 0.000 1.079 268 E CA -2.306 54.090 56.400 -0.007 0.000 0.840 268 E CB 0.307 30.002 29.700 -0.008 0.000 1.309 268 E HN -0.286 nan 8.360 nan 0.000 0.447 269 P HA 0.052 nan 4.420 nan 0.000 0.266 269 P C -0.653 176.512 177.300 -0.226 0.000 1.193 269 P CA 0.122 63.067 63.100 -0.259 0.000 0.770 269 P CB 0.335 31.727 31.700 -0.513 0.000 0.836 270 L N 2.107 123.187 121.223 -0.239 0.000 2.350 270 L HA 0.364 4.703 4.340 -0.001 0.000 0.275 270 L C 0.599 177.348 176.870 -0.201 0.000 1.099 270 L CA -0.031 54.711 54.840 -0.165 0.000 0.808 270 L CB 0.624 42.614 42.059 -0.114 0.000 1.149 270 L HN 0.300 nan 8.230 nan 0.000 0.442 271 T N 4.522 118.996 114.554 -0.133 0.000 2.807 271 T HA 0.733 5.083 4.350 -0.001 0.000 0.279 271 T C -0.382 174.271 174.700 -0.078 0.000 0.993 271 T CA -0.542 61.485 62.100 -0.120 0.000 0.970 271 T CB 1.423 70.241 68.868 -0.082 0.000 0.950 271 T HN 0.468 nan 8.240 nan 0.000 0.441 272 L N 0.766 121.937 121.223 -0.086 0.000 2.491 272 L HA 0.914 5.253 4.340 -0.001 0.000 0.254 272 L C -0.830 176.048 176.870 0.014 0.000 1.048 272 L CA -1.600 53.223 54.840 -0.027 0.000 0.855 272 L CB 2.287 44.343 42.059 -0.006 0.000 1.466 272 L HN 0.687 nan 8.230 nan 0.000 0.409 273 R N -0.482 120.077 120.500 0.100 0.000 2.817 273 R HA 0.343 4.682 4.340 -0.001 0.000 0.268 273 R C -1.501 174.985 176.300 0.310 0.000 1.027 273 R CA -0.866 55.370 56.100 0.225 0.000 0.928 273 R CB 1.425 31.845 30.300 0.200 0.000 1.228 273 R HN 0.922 nan 8.270 nan 0.000 0.469 274 W N 2.620 124.052 121.300 0.219 0.000 2.505 274 W HA 0.057 4.717 4.660 -0.001 0.000 0.332 274 W C -1.230 175.355 176.519 0.110 0.000 1.434 274 W CA 0.421 57.873 57.345 0.178 0.000 1.320 274 W CB 0.653 30.233 29.460 0.200 0.000 1.363 274 W HN 0.643 nan 8.180 nan 0.000 0.565 275 E N 8.077 127.915 120.200 -0.603 0.000 2.183 275 E HA 0.204 4.553 4.350 -0.001 0.000 0.250 275 E C -1.652 174.252 176.600 -1.159 0.000 0.901 275 E CA -1.606 54.368 56.400 -0.709 0.000 0.741 275 E CB 1.243 30.759 29.700 -0.307 0.000 1.182 275 E HN 0.316 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.586 63.100 -0.856 0.000 0.800 276 P CB 0.000 31.418 31.700 -0.470 0.000 0.726