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 3mff_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKVTQMPRYL IKRMGENVLL EcGQDMSHET MYWYRQDPGL GLQLIYISYD DATA SEQUENCE VDSNSEGDIP KGYRVSRKKR EHFSLILDSA KTNQTSVYFc ASSLAGTGNY DATA SEQUENCE EQYFGPGTRL TVTEDLKNVF PPEVAVFEPS EAEISHTQKA TLVcLATGFY DATA SEQUENCE PDHVELSWWV NGKEVHSGVS TDPQPLKEQP ALNDSRYSLS SRLRVSATFW DATA SEQUENCE QNPRNHFRcQ VQFYGLSEND EWTQDRAKPV TQIVSAEAWG RS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.206 176.300 -0.157 0.000 1.140 2 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 2 M CB 0.000 32.462 32.600 -0.231 0.000 1.302 3 K N 2.268 122.581 120.400 -0.144 0.000 2.502 3 K HA 0.853 5.173 4.320 0.000 0.000 0.257 3 K C -1.797 174.763 176.600 -0.067 0.000 0.938 3 K CA -0.858 55.389 56.287 -0.067 0.000 0.819 3 K CB 3.031 35.511 32.500 -0.035 0.000 1.333 3 K HN 0.654 nan 8.250 nan 0.000 0.434 4 V N 2.752 122.666 119.914 -0.000 0.000 2.435 4 V HA 0.385 4.505 4.120 0.000 0.000 0.290 4 V C -0.041 176.071 176.094 0.030 0.000 1.030 4 V CA -0.585 61.721 62.300 0.010 0.000 0.881 4 V CB 1.341 33.194 31.823 0.050 0.000 0.983 4 V HN 0.967 nan 8.190 nan 0.000 0.445 5 T N 2.552 117.119 114.554 0.022 0.000 2.918 5 T HA 0.765 5.115 4.350 0.000 0.000 0.286 5 T C -0.719 174.015 174.700 0.056 0.000 1.026 5 T CA -0.782 61.341 62.100 0.040 0.000 1.031 5 T CB 2.025 70.917 68.868 0.040 0.000 1.046 5 T HN 0.607 nan 8.240 nan 0.000 0.479 6 Q N 0.781 120.616 119.800 0.057 0.000 2.359 6 Q HA 0.669 5.009 4.340 0.000 0.000 0.274 6 Q C -1.633 174.396 176.000 0.048 0.000 1.074 6 Q CA -0.963 54.889 55.803 0.082 0.000 0.810 6 Q CB 2.690 31.482 28.738 0.089 0.000 1.342 6 Q HN 0.661 nan 8.270 nan 0.000 0.427 7 M N 2.919 122.558 119.600 0.064 0.000 2.378 7 M HA 0.478 4.958 4.480 0.000 0.000 0.289 7 M C -2.667 173.633 176.300 -0.001 0.000 1.136 7 M CA -1.984 53.325 55.300 0.014 0.000 0.917 7 M CB 2.351 34.962 32.600 0.018 0.000 1.669 7 M HN 0.323 nan 8.290 nan 0.000 0.461 8 P HA 0.372 nan 4.420 nan 0.000 0.279 8 P C -0.538 176.669 177.300 -0.155 0.000 1.282 8 P CA -0.156 62.900 63.100 -0.074 0.000 0.788 8 P CB 1.052 32.715 31.700 -0.062 0.000 1.139 9 R N -1.154 119.194 120.500 -0.253 0.000 2.156 9 R HA 0.131 4.471 4.340 0.000 0.000 0.207 9 R C 0.146 175.916 176.300 -0.883 0.000 1.040 9 R CA 1.035 56.809 56.100 -0.544 0.000 1.013 9 R CB -0.130 29.799 30.300 -0.619 0.000 0.931 9 R HN 0.506 nan 8.270 nan 0.000 0.465 10 Y N -0.082 119.982 120.300 -0.393 0.000 2.492 10 Y HA 0.547 5.097 4.550 0.000 0.000 0.346 10 Y C -0.553 175.202 175.900 -0.243 0.000 0.997 10 Y CA -0.867 56.943 58.100 -0.483 0.000 1.025 10 Y CB 2.198 40.269 38.460 -0.647 0.000 1.263 10 Y HN -0.186 nan 8.280 nan 0.000 0.454 11 L N 4.117 125.348 121.223 0.012 0.000 2.526 11 L HA 0.551 4.891 4.340 0.000 0.000 0.263 11 L C -1.806 175.172 176.870 0.180 0.000 0.943 11 L CA -0.862 54.021 54.840 0.071 0.000 0.859 11 L CB 2.547 44.607 42.059 0.001 0.000 1.313 11 L HN 0.671 nan 8.230 nan 0.000 0.406 12 I N 4.368 125.014 120.570 0.127 0.000 2.410 12 I HA 0.455 4.625 4.170 0.000 0.000 0.286 12 I C -1.132 175.036 176.117 0.085 0.000 1.009 12 I CA 0.023 61.388 61.300 0.109 0.000 1.111 12 I CB 0.981 39.023 38.000 0.070 0.000 1.262 12 I HN 0.372 nan 8.210 nan 0.000 0.443 13 K N 6.421 126.874 120.400 0.089 0.000 2.385 13 K HA 0.478 4.798 4.320 0.000 0.000 0.248 13 K C -0.866 175.788 176.600 0.089 0.000 0.955 13 K CA -0.969 55.361 56.287 0.071 0.000 0.816 13 K CB 2.622 35.145 32.500 0.038 0.000 1.250 13 K HN 0.601 nan 8.250 nan 0.000 0.434 14 R N 2.502 123.049 120.500 0.078 0.000 2.410 14 R HA 0.239 4.579 4.340 0.000 0.000 0.288 14 R C 0.341 176.673 176.300 0.053 0.000 1.051 14 R CA -0.440 55.707 56.100 0.078 0.000 1.021 14 R CB 0.569 30.912 30.300 0.072 0.000 1.032 14 R HN 0.666 nan 8.270 nan 0.000 0.481 15 M N 2.183 121.815 119.600 0.054 0.000 2.248 15 M HA 0.117 4.597 4.480 0.000 0.000 0.343 15 M C 0.811 177.121 176.300 0.017 0.000 1.243 15 M CA 1.373 56.693 55.300 0.034 0.000 1.025 15 M CB 0.323 32.945 32.600 0.036 0.000 1.759 15 M HN 0.902 nan 8.290 nan 0.000 0.452 16 G N 1.195 109.995 108.800 0.001 0.000 2.213 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 16 G C -0.163 174.730 174.900 -0.013 0.000 0.991 16 G CA 0.229 45.324 45.100 -0.008 0.000 0.629 16 G HN 0.823 nan 8.290 nan 0.000 0.517 17 E N 0.409 120.603 120.200 -0.010 0.000 2.319 17 E HA 0.411 4.761 4.350 0.000 0.000 0.268 17 E C 0.202 176.781 176.600 -0.034 0.000 1.050 17 E CA -0.610 55.782 56.400 -0.015 0.000 0.878 17 E CB 0.698 30.397 29.700 -0.002 0.000 1.066 17 E HN 0.275 nan 8.360 nan 0.000 0.406 18 N N 1.276 119.953 118.700 -0.039 0.000 2.497 18 N HA 0.132 4.872 4.740 0.000 0.000 0.268 18 N C -1.383 174.087 175.510 -0.068 0.000 1.171 18 N CA -0.226 52.790 53.050 -0.057 0.000 0.948 18 N CB 1.022 39.478 38.487 -0.051 0.000 1.069 18 N HN 0.216 nan 8.380 nan 0.000 0.460 19 V N 4.286 124.142 119.914 -0.098 0.000 2.709 19 V HA 0.699 4.819 4.120 0.000 0.000 0.308 19 V C -1.629 174.363 176.094 -0.170 0.000 1.062 19 V CA -0.953 61.273 62.300 -0.123 0.000 0.901 19 V CB 1.454 33.202 31.823 -0.125 0.000 1.003 19 V HN 0.677 nan 8.190 nan 0.000 0.425 20 L N 6.693 127.817 121.223 -0.166 0.000 2.349 20 L HA 0.772 5.112 4.340 0.000 0.000 0.278 20 L C -1.445 175.296 176.870 -0.214 0.000 0.996 20 L CA -0.135 54.592 54.840 -0.189 0.000 0.825 20 L CB 1.510 43.492 42.059 -0.129 0.000 1.243 20 L HN 0.736 nan 8.230 nan 0.000 0.412 21 L N 4.580 125.608 121.223 -0.324 0.000 2.325 21 L HA 0.606 4.946 4.340 0.000 0.000 0.278 21 L C -0.229 176.590 176.870 -0.086 0.000 1.023 21 L CA -0.105 54.561 54.840 -0.291 0.000 0.811 21 L CB 1.867 43.562 42.059 -0.607 0.000 1.249 21 L HN 0.591 nan 8.230 nan 0.000 0.431 22 E N 1.128 121.404 120.200 0.127 0.000 2.238 22 E HA 0.591 4.941 4.350 0.000 0.000 0.267 22 E C -1.528 175.276 176.600 0.339 0.000 0.887 22 E CA -0.641 55.893 56.400 0.223 0.000 0.769 22 E CB 2.653 32.393 29.700 0.067 0.000 1.187 22 E HN 0.545 nan 8.360 nan 0.000 0.416 23 c N 2.151 120.955 118.600 0.341 0.000 2.609 23 c HA 0.857 5.427 4.570 0.000 0.000 0.313 23 c C -0.021 174.226 174.090 0.262 0.000 1.175 23 c CA -0.103 56.347 56.329 0.201 0.000 1.434 23 c CB 0.300 42.795 42.510 -0.025 0.000 2.005 23 c HN 0.877 nan 8.230 nan 0.000 0.471 24 G N 3.500 112.394 108.800 0.157 0.000 2.630 24 G HA2 0.748 4.708 3.960 0.000 0.000 0.296 24 G HA3 0.748 4.708 3.960 0.000 0.000 0.296 24 G C -1.722 173.142 174.900 -0.060 0.000 1.285 24 G CA -0.083 45.046 45.100 0.049 0.000 0.958 24 G HN 0.870 nan 8.290 nan 0.000 0.479 25 Q N 0.225 119.930 119.800 -0.159 0.000 2.430 25 Q HA 0.140 4.480 4.340 0.000 0.000 0.253 25 Q C -1.806 174.067 176.000 -0.210 0.000 0.945 25 Q CA -0.424 55.284 55.803 -0.159 0.000 0.964 25 Q CB 2.097 30.762 28.738 -0.122 0.000 1.460 25 Q HN 0.537 nan 8.270 nan 0.000 0.428 26 D N 4.043 124.313 120.400 -0.218 0.000 2.462 26 D HA 0.253 4.893 4.640 0.000 0.000 0.221 26 D C 0.743 176.888 176.300 -0.258 0.000 1.173 26 D CA 0.095 53.971 54.000 -0.206 0.000 0.831 26 D CB 0.472 41.182 40.800 -0.150 0.000 1.001 26 D HN 0.555 nan 8.370 nan 0.000 0.499 27 M N -0.677 118.681 119.600 -0.403 0.000 2.431 27 M HA 0.068 4.549 4.480 0.000 0.000 0.237 27 M C 0.588 176.655 176.300 -0.389 0.000 1.130 27 M CA 0.096 55.077 55.300 -0.533 0.000 1.002 27 M CB 0.486 32.450 32.600 -1.060 0.000 1.524 27 M HN -0.273 nan 8.290 nan 0.000 0.482 28 S N 0.500 116.052 115.700 -0.246 0.000 3.698 28 S HA -0.168 4.302 4.470 0.000 0.000 0.338 28 S C -0.178 174.413 174.600 -0.015 0.000 1.089 28 S CA 0.316 58.447 58.200 -0.115 0.000 0.991 28 S CB -1.783 61.371 63.200 -0.077 0.000 0.909 28 S HN 0.634 nan 8.310 nan 0.000 0.485 29 H N 0.434 119.438 119.070 -0.109 0.000 2.683 29 H HA 0.362 4.918 4.556 0.000 0.000 0.339 29 H C 1.583 176.838 175.328 -0.122 0.000 1.081 29 H CA 0.281 56.266 56.048 -0.105 0.000 1.432 29 H CB 0.753 30.466 29.762 -0.082 0.000 1.462 29 H HN 0.532 nan 8.280 nan 0.000 0.557 30 E N 2.828 123.017 120.200 -0.018 0.000 2.076 30 E HA -0.052 4.298 4.350 0.000 0.000 0.190 30 E C 0.798 177.306 176.600 -0.154 0.000 0.979 30 E CA 0.942 57.292 56.400 -0.083 0.000 0.807 30 E CB -0.029 29.620 29.700 -0.085 0.000 0.761 30 E HN 0.553 nan 8.360 nan 0.000 0.454 31 T N 1.097 115.538 114.554 -0.187 0.000 2.806 31 T HA 0.636 4.986 4.350 0.000 0.000 0.290 31 T C 0.069 174.516 174.700 -0.420 0.000 0.966 31 T CA -0.214 61.670 62.100 -0.361 0.000 1.060 31 T CB 0.937 69.603 68.868 -0.336 0.000 0.927 31 T HN 0.311 nan 8.240 nan 0.000 0.485 32 M N 2.468 121.640 119.600 -0.713 0.000 2.572 32 M HA 0.550 5.030 4.480 0.000 0.000 0.299 32 M C -1.646 174.255 176.300 -0.665 0.000 1.205 32 M CA -0.959 54.001 55.300 -0.568 0.000 0.876 32 M CB 2.356 34.652 32.600 -0.508 0.000 1.728 32 M HN 0.569 nan 8.290 nan 0.000 0.458 33 Y N -0.778 119.470 120.300 -0.088 0.000 2.524 33 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 33 Y C -1.443 174.418 175.900 -0.066 0.000 1.005 33 Y CA -0.959 57.131 58.100 -0.018 0.000 1.025 33 Y CB 1.409 39.745 38.460 -0.208 0.000 1.275 33 Y HN 0.630 nan 8.280 nan 0.000 0.460 34 W N 2.514 123.934 121.300 0.201 0.000 2.471 34 W HA 0.625 5.285 4.660 0.000 0.000 0.318 34 W C -1.347 175.149 176.519 -0.039 0.000 1.034 34 W CA -0.578 56.812 57.345 0.075 0.000 1.224 34 W CB 1.181 30.586 29.460 -0.092 0.000 1.335 34 W HN 0.406 nan 8.180 nan 0.000 0.452 35 Y N 2.276 122.878 120.300 0.503 0.000 2.549 35 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 35 Y C 0.360 176.439 175.900 0.298 0.000 1.053 35 Y CA -1.397 56.917 58.100 0.357 0.000 1.105 35 Y CB 1.806 40.498 38.460 0.387 0.000 1.258 35 Y HN 0.336 nan 8.280 nan 0.000 0.478 36 R N 1.163 121.820 120.500 0.262 0.000 2.778 36 R HA 0.635 4.975 4.340 0.000 0.000 0.277 36 R C -1.497 174.854 176.300 0.084 0.000 0.977 36 R CA -1.116 54.958 56.100 -0.044 0.000 0.950 36 R CB 2.068 32.118 30.300 -0.417 0.000 1.165 36 R HN 0.709 nan 8.270 nan 0.000 0.474 37 Q N 1.931 121.760 119.800 0.048 0.000 2.309 37 Q HA 0.272 4.612 4.340 0.000 0.000 0.270 37 Q C -1.549 174.472 176.000 0.035 0.000 1.023 37 Q CA -0.656 55.204 55.803 0.095 0.000 0.758 37 Q CB 1.891 30.767 28.738 0.229 0.000 1.247 37 Q HN 0.673 nan 8.270 nan 0.000 0.455 38 D N 4.797 125.216 120.400 0.031 0.000 2.457 38 D HA 0.359 4.999 4.640 0.000 0.000 0.240 38 D C -2.530 173.794 176.300 0.039 0.000 1.041 38 D CA -1.535 52.485 54.000 0.033 0.000 0.861 38 D CB 2.011 42.832 40.800 0.034 0.000 1.394 38 D HN 0.382 nan 8.370 nan 0.000 0.473 39 P HA -0.008 nan 4.420 nan 0.000 0.259 39 P C 0.924 178.244 177.300 0.034 0.000 1.163 39 P CA 1.091 64.217 63.100 0.043 0.000 0.760 39 P CB 0.363 32.096 31.700 0.055 0.000 0.762 40 G N 2.399 111.213 108.800 0.023 0.000 2.640 40 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 40 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 40 G C 0.126 175.035 174.900 0.014 0.000 1.222 40 G CA 0.018 45.128 45.100 0.017 0.000 0.729 40 G HN 0.493 nan 8.290 nan 0.000 0.516 41 L N 1.318 122.554 121.223 0.022 0.000 2.476 41 L HA 0.584 4.924 4.340 0.000 0.000 0.255 41 L C 1.804 178.682 176.870 0.013 0.000 1.218 41 L CA 0.330 55.184 54.840 0.023 0.000 0.819 41 L CB 0.346 42.426 42.059 0.036 0.000 1.119 41 L HN 0.445 nan 8.230 nan 0.000 0.485 42 G N 0.209 109.016 108.800 0.012 0.000 3.227 42 G HA2 0.461 4.421 3.960 0.000 0.000 0.171 42 G HA3 0.461 4.421 3.960 0.000 0.000 0.171 42 G C -0.465 174.430 174.900 -0.008 0.000 1.463 42 G CA -0.795 44.295 45.100 -0.017 0.000 1.016 42 G HN 0.323 nan 8.290 nan 0.000 0.594 43 L N 1.231 122.433 121.223 -0.036 0.000 2.265 43 L HA 0.340 4.680 4.340 0.000 0.000 0.288 43 L C -0.172 176.811 176.870 0.188 0.000 1.058 43 L CA -0.070 54.778 54.840 0.014 0.000 0.809 43 L CB 1.207 43.119 42.059 -0.246 0.000 1.179 43 L HN 0.387 nan 8.230 nan 0.000 0.429 44 Q N 3.404 123.362 119.800 0.263 0.000 2.325 44 Q HA 0.371 4.711 4.340 0.000 0.000 0.262 44 Q C -0.888 175.291 176.000 0.299 0.000 0.968 44 Q CA -0.988 54.959 55.803 0.240 0.000 0.877 44 Q CB 2.766 31.585 28.738 0.135 0.000 1.253 44 Q HN 0.391 nan 8.270 nan 0.000 0.448 45 L N 3.996 125.347 121.223 0.214 0.000 2.361 45 L HA 0.146 4.486 4.340 0.000 0.000 0.278 45 L C 0.208 177.047 176.870 -0.052 0.000 1.113 45 L CA 0.834 55.640 54.840 -0.056 0.000 0.849 45 L CB 0.318 42.329 42.059 -0.081 0.000 1.155 45 L HN 0.752 nan 8.230 nan 0.000 0.452 46 I N 4.415 124.944 120.570 -0.069 0.000 2.499 46 I HA 0.042 4.212 4.170 0.000 0.000 0.243 46 I C -0.321 175.707 176.117 -0.149 0.000 1.085 46 I CA 0.343 61.590 61.300 -0.089 0.000 1.422 46 I CB 0.027 37.926 38.000 -0.169 0.000 1.165 46 I HN 0.428 nan 8.210 nan 0.000 0.440 47 Y N -0.229 120.089 120.300 0.030 0.000 2.534 47 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 47 Y C -0.707 175.257 175.900 0.108 0.000 1.031 47 Y CA -0.755 57.404 58.100 0.098 0.000 1.022 47 Y CB 2.532 41.098 38.460 0.176 0.000 1.292 47 Y HN -0.152 nan 8.280 nan 0.000 0.459 48 I N 1.530 122.175 120.570 0.125 0.000 2.562 48 I HA 0.590 4.760 4.170 0.000 0.000 0.301 48 I C -0.898 174.996 176.117 -0.371 0.000 1.003 48 I CA -0.363 60.770 61.300 -0.278 0.000 1.127 48 I CB 1.460 39.141 38.000 -0.530 0.000 1.304 48 I HN 0.539 nan 8.210 nan 0.000 0.446 49 S N 4.899 120.122 115.700 -0.795 0.000 2.659 49 S HA 0.421 4.891 4.470 0.000 0.000 0.312 49 S C -0.353 173.802 174.600 -0.742 0.000 1.114 49 S CA -0.414 57.336 58.200 -0.749 0.000 1.063 49 S CB 0.628 63.124 63.200 -1.173 0.000 0.996 49 S HN 0.572 nan 8.310 nan 0.000 0.478 50 Y N 2.352 122.486 120.300 -0.277 0.000 2.462 50 Y HA 0.420 4.970 4.550 0.000 0.000 0.261 50 Y C 0.849 176.640 175.900 -0.181 0.000 1.146 50 Y CA -0.221 57.743 58.100 -0.226 0.000 1.283 50 Y CB 0.548 38.920 38.460 -0.147 0.000 1.090 50 Y HN 0.602 nan 8.280 nan 0.000 0.526 51 D N -2.629 117.740 120.400 -0.053 0.000 2.926 51 D HA 0.065 4.705 4.640 0.000 0.000 0.272 51 D C -1.247 175.015 176.300 -0.062 0.000 1.172 51 D CA -0.500 53.469 54.000 -0.052 0.000 0.731 51 D CB 1.317 42.109 40.800 -0.013 0.000 1.282 51 D HN -0.329 nan 8.370 nan 0.000 0.430 52 V N 2.825 122.712 119.914 -0.045 0.000 2.584 52 V HA 0.074 4.194 4.120 0.000 0.000 0.303 52 V C 0.201 176.292 176.094 -0.006 0.000 1.035 52 V CA 1.037 63.323 62.300 -0.024 0.000 1.172 52 V CB 0.267 32.084 31.823 -0.010 0.000 0.896 52 V HN 0.721 nan 8.190 nan 0.000 0.486 53 D N 3.349 123.753 120.400 0.008 0.000 2.751 53 D HA -0.150 4.491 4.640 0.000 0.000 0.233 53 D C 0.339 176.656 176.300 0.029 0.000 1.149 53 D CA 1.443 55.456 54.000 0.023 0.000 0.682 53 D CB -0.971 39.841 40.800 0.021 0.000 1.068 53 D HN 0.669 nan 8.370 nan 0.000 0.429 54 S N 0.304 116.019 115.700 0.025 0.000 2.062 54 S HA 0.259 4.729 4.470 0.000 0.000 0.163 54 S C -0.021 174.628 174.600 0.081 0.000 1.612 54 S CA -0.832 57.405 58.200 0.062 0.000 1.251 54 S CB 0.267 63.511 63.200 0.073 0.000 1.174 54 S HN 0.219 nan 8.310 nan 0.000 0.428 55 N N 1.153 119.910 118.700 0.095 0.000 2.438 55 N HA 0.506 5.246 4.740 0.000 0.000 0.282 55 N C -0.689 174.962 175.510 0.235 0.000 1.037 55 N CA -0.351 52.785 53.050 0.144 0.000 0.942 55 N CB 1.330 39.916 38.487 0.165 0.000 1.136 55 N HN 0.171 nan 8.380 nan 0.000 0.481 56 S N 0.774 116.627 115.700 0.254 0.000 2.500 56 S HA 0.196 4.666 4.470 0.000 0.000 0.301 56 S C -0.718 173.974 174.600 0.154 0.000 1.092 56 S CA -0.802 57.533 58.200 0.226 0.000 1.030 56 S CB 0.734 64.094 63.200 0.267 0.000 1.031 56 S HN 0.448 nan 8.310 nan 0.000 0.483 57 E N 1.876 122.072 120.200 -0.005 0.000 2.413 57 E HA 0.280 4.630 4.350 0.000 0.000 0.263 57 E C 0.861 177.327 176.600 -0.222 0.000 1.015 57 E CA 0.058 56.237 56.400 -0.369 0.000 0.916 57 E CB 0.566 30.125 29.700 -0.234 0.000 0.947 57 E HN 0.684 nan 8.360 nan 0.000 0.440 58 G N 1.950 110.567 108.800 -0.305 0.000 2.582 58 G HA2 -0.055 3.906 3.960 0.000 0.000 0.232 58 G HA3 -0.055 3.906 3.960 0.000 0.000 0.232 58 G C 0.277 175.123 174.900 -0.090 0.000 1.458 58 G CA -0.227 44.795 45.100 -0.130 0.000 1.062 58 G HN 0.501 nan 8.290 nan 0.000 0.566 59 D N -0.353 120.029 120.400 -0.029 0.000 2.234 59 D HA -0.030 4.610 4.640 0.000 0.000 0.205 59 D C 1.331 177.638 176.300 0.010 0.000 0.962 59 D CA 0.924 54.927 54.000 0.006 0.000 0.855 59 D CB 0.247 41.071 40.800 0.040 0.000 0.951 59 D HN 0.383 nan 8.370 nan 0.000 0.500 60 I N -2.409 118.165 120.570 0.008 0.000 2.956 60 I HA 0.281 4.451 4.170 0.000 0.000 0.311 60 I C -2.313 173.868 176.117 0.107 0.000 1.436 60 I CA -1.550 59.791 61.300 0.068 0.000 0.872 60 I CB 1.784 39.852 38.000 0.113 0.000 2.099 60 I HN -0.342 nan 8.210 nan 0.000 0.624 61 P HA -0.027 nan 4.420 nan 0.000 0.231 61 P C -0.070 177.401 177.300 0.285 0.000 1.168 61 P CA 0.648 63.776 63.100 0.046 0.000 0.779 61 P CB 0.023 31.578 31.700 -0.241 0.000 0.844 62 K N 1.081 121.595 120.400 0.189 0.000 2.453 62 K HA 0.374 4.694 4.320 0.000 0.000 0.280 62 K C 1.393 178.009 176.600 0.026 0.000 1.045 62 K CA 0.978 57.333 56.287 0.113 0.000 1.059 62 K CB -1.225 31.316 32.500 0.068 0.000 0.901 62 K HN 0.225 nan 8.250 nan 0.000 0.475 63 G N 1.148 109.907 108.800 -0.068 0.000 2.159 63 G HA2 -0.248 3.712 3.960 0.000 0.000 0.227 63 G HA3 -0.248 3.712 3.960 0.000 0.000 0.227 63 G C -0.817 173.790 174.900 -0.488 0.000 0.986 63 G CA -0.368 44.549 45.100 -0.304 0.000 0.651 63 G HN 0.456 nan 8.290 nan 0.000 0.523 64 Y N -0.678 119.666 120.300 0.073 0.000 2.512 64 Y HA 0.842 5.392 4.550 0.000 0.000 0.348 64 Y C 0.458 176.380 175.900 0.037 0.000 0.990 64 Y CA -1.135 56.993 58.100 0.046 0.000 1.033 64 Y CB 1.725 40.264 38.460 0.132 0.000 1.259 64 Y HN 0.232 nan 8.280 nan 0.000 0.461 65 R N 0.752 121.271 120.500 0.031 0.000 2.837 65 R HA 0.908 5.248 4.340 0.000 0.000 0.271 65 R C -2.067 174.026 176.300 -0.347 0.000 0.993 65 R CA -0.840 55.155 56.100 -0.175 0.000 0.931 65 R CB 2.268 32.499 30.300 -0.114 0.000 1.206 65 R HN 0.577 nan 8.270 nan 0.000 0.474 66 V N 0.686 120.317 119.914 -0.472 0.000 2.962 66 V HA 0.522 4.642 4.120 0.000 0.000 0.313 66 V C -1.047 174.953 176.094 -0.157 0.000 1.099 66 V CA -0.551 61.508 62.300 -0.402 0.000 0.971 66 V CB 2.340 33.837 31.823 -0.543 0.000 1.028 66 V HN 0.739 nan 8.190 nan 0.000 0.430 67 S N 2.622 118.299 115.700 -0.038 0.000 2.733 67 S HA 0.647 5.117 4.470 0.000 0.000 0.294 67 S C -0.875 173.871 174.600 0.242 0.000 1.149 67 S CA -0.628 57.612 58.200 0.067 0.000 1.034 67 S CB 0.716 63.922 63.200 0.009 0.000 1.015 67 S HN 0.695 nan 8.310 nan 0.000 0.486 68 R N 3.662 124.297 120.500 0.224 0.000 2.363 68 R HA 0.473 4.813 4.340 0.000 0.000 0.297 68 R C 0.349 176.705 176.300 0.094 0.000 1.208 68 R CA -0.396 55.824 56.100 0.200 0.000 1.121 68 R CB 0.236 30.588 30.300 0.086 0.000 1.124 68 R HN 0.368 nan 8.270 nan 0.000 0.561 69 K N 1.800 122.257 120.400 0.095 0.000 2.348 69 K HA 0.214 4.534 4.320 0.000 0.000 0.194 69 K C -0.185 176.448 176.600 0.055 0.000 1.052 69 K CA 0.510 56.833 56.287 0.060 0.000 1.004 69 K CB 0.651 33.182 32.500 0.051 0.000 0.873 69 K HN 0.292 nan 8.250 nan 0.000 0.523 70 K N 0.304 120.752 120.400 0.080 0.000 2.340 70 K HA 0.330 4.650 4.320 0.000 0.000 0.244 70 K C 0.746 177.361 176.600 0.024 0.000 0.973 70 K CA -0.510 55.813 56.287 0.060 0.000 0.828 70 K CB 2.517 35.082 32.500 0.110 0.000 1.226 70 K HN -0.229 nan 8.250 nan 0.000 0.437 71 R N 1.544 122.031 120.500 -0.021 0.000 2.115 71 R HA -0.134 4.206 4.340 0.000 0.000 0.230 71 R C 1.387 177.632 176.300 -0.091 0.000 1.111 71 R CA 1.908 57.972 56.100 -0.059 0.000 0.976 71 R CB 0.228 30.492 30.300 -0.061 0.000 0.870 71 R HN 0.734 nan 8.270 nan 0.000 0.445 72 E N -1.119 119.003 120.200 -0.131 0.000 2.371 72 E HA -0.078 4.273 4.350 0.000 0.000 0.194 72 E C -0.145 176.223 176.600 -0.386 0.000 1.012 72 E CA 0.577 56.812 56.400 -0.276 0.000 0.860 72 E CB 0.060 29.538 29.700 -0.370 0.000 0.811 72 E HN 0.376 nan 8.360 nan 0.000 0.502 73 H N -0.428 118.667 119.070 0.041 0.000 2.679 73 H HA 0.451 5.007 4.556 0.000 0.000 0.367 73 H C -1.551 173.902 175.328 0.208 0.000 1.162 73 H CA -0.863 55.245 56.048 0.101 0.000 1.181 73 H CB 1.690 31.506 29.762 0.089 0.000 1.693 73 H HN 0.014 nan 8.280 nan 0.000 0.538 74 F N 1.008 121.074 119.950 0.193 0.000 2.585 74 F HA 0.308 4.836 4.527 0.000 0.000 0.319 74 F C -0.825 175.231 175.800 0.428 0.000 1.165 74 F CA -0.661 57.458 58.000 0.197 0.000 0.949 74 F CB 1.773 40.801 39.000 0.046 0.000 1.218 74 F HN 0.242 nan 8.300 nan 0.000 0.453 75 S N 5.692 121.516 115.700 0.207 0.000 2.451 75 S HA 0.687 5.157 4.470 0.000 0.000 0.301 75 S C -1.270 173.125 174.600 -0.341 0.000 1.116 75 S CA -0.501 57.712 58.200 0.022 0.000 1.093 75 S CB 1.510 64.695 63.200 -0.024 0.000 1.017 75 S HN 0.581 nan 8.310 nan 0.000 0.482 76 L N 5.460 126.274 121.223 -0.682 0.000 2.296 76 L HA 0.629 4.969 4.340 0.000 0.000 0.286 76 L C -1.301 175.239 176.870 -0.549 0.000 1.023 76 L CA -0.287 53.981 54.840 -0.954 0.000 0.812 76 L CB 0.780 41.735 42.059 -1.841 0.000 1.223 76 L HN 0.474 nan 8.230 nan 0.000 0.421 77 I N 6.443 126.802 120.570 -0.353 0.000 2.436 77 I HA 0.347 4.517 4.170 0.000 0.000 0.289 77 I C -0.762 175.267 176.117 -0.147 0.000 1.010 77 I CA -0.600 60.565 61.300 -0.225 0.000 1.098 77 I CB 1.561 39.460 38.000 -0.168 0.000 1.266 77 I HN 0.486 nan 8.210 nan 0.000 0.434 78 L N 4.706 125.836 121.223 -0.155 0.000 2.280 78 L HA 0.441 4.781 4.340 0.000 0.000 0.287 78 L C 0.677 177.472 176.870 -0.125 0.000 1.023 78 L CA -0.569 54.179 54.840 -0.152 0.000 0.819 78 L CB 1.696 43.648 42.059 -0.178 0.000 1.212 78 L HN 0.448 nan 8.230 nan 0.000 0.420 79 D N 0.927 121.262 120.400 -0.109 0.000 2.149 79 D HA -0.084 4.556 4.640 0.000 0.000 0.201 79 D C 0.779 177.037 176.300 -0.070 0.000 0.972 79 D CA 1.296 55.248 54.000 -0.080 0.000 0.835 79 D CB 0.580 41.341 40.800 -0.064 0.000 0.966 79 D HN 0.446 nan 8.370 nan 0.000 0.476 80 S N -0.356 115.296 115.700 -0.080 0.000 2.571 80 S HA 0.545 5.015 4.470 0.000 0.000 0.238 80 S C -0.880 173.677 174.600 -0.073 0.000 1.153 80 S CA -0.694 57.469 58.200 -0.061 0.000 1.141 80 S CB 0.466 63.637 63.200 -0.048 0.000 1.133 80 S HN 0.160 nan 8.310 nan 0.000 0.464 81 A N 4.367 127.149 122.820 -0.063 0.000 2.477 81 A HA 0.530 4.850 4.320 0.000 0.000 0.246 81 A C 0.172 177.738 177.584 -0.031 0.000 1.078 81 A CA 0.197 52.199 52.037 -0.059 0.000 0.770 81 A CB 0.211 19.191 19.000 -0.034 0.000 1.011 81 A HN 0.763 nan 8.150 nan 0.000 0.494 82 K N 0.547 120.929 120.400 -0.030 0.000 2.156 82 K HA 0.411 4.731 4.320 0.000 0.000 0.250 82 K C 1.480 178.106 176.600 0.042 0.000 0.955 82 K CA 0.132 56.419 56.287 0.001 0.000 0.855 82 K CB 1.403 33.894 32.500 -0.015 0.000 1.101 82 K HN 0.789 nan 8.250 nan 0.000 0.434 83 T N -1.586 113.003 114.554 0.058 0.000 2.803 83 T HA -0.196 4.154 4.350 0.000 0.000 0.269 83 T C 1.234 175.994 174.700 0.101 0.000 1.052 83 T CA 1.689 63.842 62.100 0.089 0.000 1.136 83 T CB -0.417 68.504 68.868 0.089 0.000 0.864 83 T HN 0.694 nan 8.240 nan 0.000 0.467 84 N N 1.265 120.014 118.700 0.083 0.000 2.515 84 N HA -0.031 4.709 4.740 0.000 0.000 0.191 84 N C 1.293 176.878 175.510 0.126 0.000 1.182 84 N CA 0.306 53.412 53.050 0.094 0.000 0.879 84 N CB -0.509 38.023 38.487 0.074 0.000 0.984 84 N HN 0.592 nan 8.380 nan 0.000 0.453 85 Q N -0.652 119.233 119.800 0.142 0.000 2.319 85 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 85 Q C -0.365 175.817 176.000 0.303 0.000 0.896 85 Q CA -0.002 55.950 55.803 0.249 0.000 0.942 85 Q CB 0.378 29.219 28.738 0.171 0.000 1.083 85 Q HN 0.237 nan 8.270 nan 0.000 0.510 86 T N 0.971 115.650 114.554 0.208 0.000 2.831 86 T HA 0.182 4.532 4.350 0.000 0.000 0.291 86 T C -0.087 174.709 174.700 0.161 0.000 0.981 86 T CA 0.394 62.614 62.100 0.201 0.000 1.174 86 T CB 0.513 69.482 68.868 0.169 0.000 0.929 86 T HN 0.070 nan 8.240 nan 0.000 0.532 87 S N 2.064 117.856 115.700 0.153 0.000 2.660 87 S HA 0.461 4.931 4.470 0.000 0.000 0.264 87 S C -1.674 172.883 174.600 -0.072 0.000 1.131 87 S CA -0.794 57.382 58.200 -0.040 0.000 0.846 87 S CB 0.771 63.787 63.200 -0.307 0.000 1.151 87 S HN 0.408 nan 8.310 nan 0.000 0.486 88 V N 2.689 122.486 119.914 -0.195 0.000 2.384 88 V HA 0.516 4.636 4.120 0.000 0.000 0.287 88 V C -1.409 174.455 176.094 -0.382 0.000 1.020 88 V CA -0.354 61.817 62.300 -0.216 0.000 0.850 88 V CB 0.679 32.416 31.823 -0.143 0.000 0.987 88 V HN 0.749 nan 8.190 nan 0.000 0.436 89 Y N 4.429 124.589 120.300 -0.232 0.000 2.331 89 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 89 Y C -0.350 175.477 175.900 -0.122 0.000 0.992 89 Y CA -0.499 57.586 58.100 -0.025 0.000 1.121 89 Y CB 1.490 39.972 38.460 0.038 0.000 1.184 89 Y HN 0.514 nan 8.280 nan 0.000 0.469 90 F N 2.677 122.935 119.950 0.514 0.000 2.493 90 F HA 0.510 5.037 4.527 0.000 0.000 0.329 90 F C 0.108 176.101 175.800 0.321 0.000 1.126 90 F CA -1.240 57.004 58.000 0.407 0.000 0.937 90 F CB 1.034 40.270 39.000 0.395 0.000 1.146 90 F HN 0.555 nan 8.300 nan 0.000 0.442 91 c N 1.545 120.145 118.600 0.000 0.000 2.335 91 c HA 1.008 5.578 4.570 0.000 0.000 0.363 91 c C -0.004 174.000 174.090 -0.144 0.000 1.198 91 c CA -0.430 55.590 56.329 -0.515 0.000 2.279 91 c CB 0.567 42.227 42.510 -1.417 0.000 2.334 91 c HN 1.095 nan 8.230 nan 0.000 0.559 92 A N 1.328 124.047 122.820 -0.168 0.000 2.593 92 A HA 0.977 5.297 4.320 0.000 0.000 0.290 92 A C -0.452 177.172 177.584 0.067 0.000 1.126 92 A CA 0.150 52.031 52.037 -0.260 0.000 0.695 92 A CB 1.241 19.652 19.000 -0.983 0.000 1.290 92 A HN 2.336 nan 8.150 nan 0.000 0.414 93 S N -0.468 115.295 115.700 0.105 0.000 2.579 93 S HA 0.902 5.372 4.470 0.000 0.000 0.272 93 S C -0.583 174.173 174.600 0.261 0.000 1.141 93 S CA 0.209 58.560 58.200 0.252 0.000 0.843 93 S CB 1.483 64.830 63.200 0.245 0.000 1.122 93 S HN 2.281 nan 8.310 nan 0.000 0.468 94 S N 0.739 116.494 115.700 0.091 0.000 2.607 94 S HA 0.667 5.137 4.470 0.000 0.000 0.273 94 S C -1.167 173.081 174.600 -0.587 0.000 1.148 94 S CA -0.958 57.111 58.200 -0.219 0.000 0.833 94 S CB 1.062 64.296 63.200 0.057 0.000 1.130 94 S HN 1.087 nan 8.310 nan 0.000 0.470 95 L N 2.776 123.552 121.223 -0.743 0.000 2.433 95 L HA 0.588 4.928 4.340 0.000 0.000 0.284 95 L C 0.486 176.889 176.870 -0.778 0.000 1.120 95 L CA 1.462 55.966 54.840 -0.561 0.000 0.879 95 L CB -0.725 41.136 42.059 -0.329 0.000 1.232 95 L HN 1.526 nan 8.230 nan 0.000 0.454 96 A N 3.463 125.988 122.820 -0.491 0.000 2.490 96 A HA -0.053 4.267 4.320 0.000 0.000 0.684 96 A C 0.951 178.410 177.584 -0.207 0.000 0.174 96 A CA 0.261 52.049 52.037 -0.414 0.000 0.057 96 A CB -1.500 17.145 19.000 -0.592 0.000 3.963 96 A HN 1.140 nan 8.150 nan 0.000 0.547 97 G N 0.035 108.856 108.800 0.036 0.000 3.042 97 G HA2 0.444 4.404 3.960 0.000 0.000 0.212 97 G HA3 0.444 4.404 3.960 0.000 0.000 0.212 97 G C 0.755 175.858 174.900 0.339 0.000 1.166 97 G CA 1.457 46.718 45.100 0.268 0.000 0.767 97 G HN 2.005 nan 8.290 nan 0.000 0.546 98 T N -2.502 112.227 114.554 0.291 0.000 2.828 98 T HA 0.435 4.785 4.350 0.000 0.000 0.290 98 T C 1.737 176.608 174.700 0.284 0.000 1.019 98 T CA 0.152 62.415 62.100 0.272 0.000 1.031 98 T CB 1.729 70.735 68.868 0.230 0.000 1.001 98 T HN -0.005 nan 8.240 nan 0.000 0.531 99 G N 0.409 109.321 108.800 0.187 0.000 2.471 99 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 99 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 99 G C 1.234 176.175 174.900 0.069 0.000 1.125 99 G CA 0.270 45.450 45.100 0.135 0.000 0.775 99 G HN 0.811 nan 8.290 nan 0.000 0.548 100 N N -0.842 117.871 118.700 0.021 0.000 2.443 100 N HA -0.018 4.722 4.740 0.000 0.000 0.184 100 N C -0.163 175.191 175.510 -0.260 0.000 1.037 100 N CA 0.426 53.390 53.050 -0.143 0.000 0.896 100 N CB -0.125 38.211 38.487 -0.252 0.000 0.959 100 N HN 0.436 nan 8.380 nan 0.000 0.442 101 Y N 1.061 121.359 120.300 -0.002 0.000 2.323 101 Y HA 0.133 4.683 4.550 0.000 0.000 0.331 101 Y C 0.615 176.471 175.900 -0.073 0.000 1.092 101 Y CA -1.111 56.974 58.100 -0.025 0.000 1.150 101 Y CB 0.720 39.174 38.460 -0.010 0.000 1.200 101 Y HN -0.046 nan 8.280 nan 0.000 0.472 102 E N 3.411 123.627 120.200 0.026 0.000 2.415 102 E HA -0.027 4.323 4.350 0.000 0.000 0.263 102 E C -1.013 175.434 176.600 -0.256 0.000 0.995 102 E CA -0.184 56.108 56.400 -0.180 0.000 0.915 102 E CB 0.519 30.018 29.700 -0.334 0.000 0.951 102 E HN 0.599 nan 8.360 nan 0.000 0.449 103 Q N 3.441 123.072 119.800 -0.282 0.000 2.274 103 Q HA 0.197 4.537 4.340 0.000 0.000 0.256 103 Q C -1.277 174.499 176.000 -0.373 0.000 0.927 103 Q CA -0.413 55.181 55.803 -0.349 0.000 0.939 103 Q CB 1.090 29.503 28.738 -0.542 0.000 1.201 103 Q HN 0.506 nan 8.270 nan 0.000 0.426 104 Y N 1.931 122.159 120.300 -0.120 0.000 2.335 104 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 104 Y C -0.410 175.426 175.900 -0.107 0.000 0.987 104 Y CA -0.509 57.592 58.100 0.001 0.000 1.140 104 Y CB 0.613 39.120 38.460 0.079 0.000 1.173 104 Y HN 0.494 nan 8.280 nan 0.000 0.486 105 F N 1.370 121.362 119.950 0.070 0.000 2.399 105 F HA 0.556 5.083 4.527 0.000 0.000 0.334 105 F C 1.146 177.007 175.800 0.100 0.000 1.097 105 F CA -0.705 57.322 58.000 0.045 0.000 1.076 105 F CB 1.114 40.058 39.000 -0.093 0.000 1.162 105 F HN 0.600 nan 8.300 nan 0.000 0.495 106 G N 1.875 110.847 108.800 0.287 0.000 2.684 106 G HA2 0.228 4.188 3.960 0.000 0.000 0.255 106 G HA3 0.228 4.188 3.960 0.000 0.000 0.255 106 G C -1.834 173.262 174.900 0.326 0.000 1.219 106 G CA -0.966 44.271 45.100 0.228 0.000 0.901 106 G HN 0.488 nan 8.290 nan 0.000 0.548 107 P HA 0.159 nan 4.420 nan 0.000 0.241 107 P C 0.785 178.177 177.300 0.153 0.000 1.191 107 P CA 1.081 64.295 63.100 0.189 0.000 0.771 107 P CB 0.127 31.866 31.700 0.065 0.000 0.929 108 G N -0.820 107.987 108.800 0.011 0.000 2.675 108 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 108 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 108 G C -0.951 173.749 174.900 -0.333 0.000 1.215 108 G CA -0.818 43.976 45.100 -0.510 0.000 0.777 108 G HN 0.102 nan 8.290 nan 0.000 0.638 109 T N 2.057 116.431 114.554 -0.300 0.000 2.809 109 T HA 0.596 4.947 4.350 0.000 0.000 0.284 109 T C 0.419 174.985 174.700 -0.223 0.000 0.992 109 T CA -0.665 61.291 62.100 -0.241 0.000 0.957 109 T CB 1.053 69.869 68.868 -0.088 0.000 0.942 109 T HN 0.647 nan 8.240 nan 0.000 0.439 110 R N 2.448 122.740 120.500 -0.346 0.000 2.196 110 R HA 0.475 4.815 4.340 0.000 0.000 0.340 110 R C -0.736 175.509 176.300 -0.091 0.000 1.043 110 R CA -0.824 55.146 56.100 -0.216 0.000 0.883 110 R CB 0.520 30.631 30.300 -0.316 0.000 1.078 110 R HN 0.308 nan 8.270 nan 0.000 0.462 111 L N 2.156 123.462 121.223 0.138 0.000 2.296 111 L HA 0.404 4.744 4.340 0.000 0.000 0.286 111 L C -0.706 176.318 176.870 0.257 0.000 1.023 111 L CA 0.175 55.132 54.840 0.195 0.000 0.812 111 L CB 2.126 44.292 42.059 0.180 0.000 1.223 111 L HN 0.446 nan 8.230 nan 0.000 0.421 112 T N 4.872 119.579 114.554 0.254 0.000 2.770 112 T HA 0.562 4.912 4.350 0.000 0.000 0.283 112 T C -0.653 174.130 174.700 0.139 0.000 0.988 112 T CA -0.352 61.837 62.100 0.148 0.000 0.957 112 T CB 1.234 70.073 68.868 -0.049 0.000 0.930 112 T HN 0.372 nan 8.240 nan 0.000 0.443 113 V N 3.586 123.590 119.914 0.150 0.000 2.370 113 V HA 0.610 4.730 4.120 0.000 0.000 0.283 113 V C 0.468 176.659 176.094 0.163 0.000 1.023 113 V CA -0.584 61.796 62.300 0.133 0.000 0.857 113 V CB 1.538 33.423 31.823 0.104 0.000 0.985 113 V HN 0.914 nan 8.190 nan 0.000 0.443 114 T N 2.486 117.144 114.554 0.173 0.000 2.887 114 T HA 0.395 4.745 4.350 0.000 0.000 0.288 114 T C 0.816 175.596 174.700 0.133 0.000 1.021 114 T CA -0.453 61.772 62.100 0.209 0.000 1.000 114 T CB 1.863 70.931 68.868 0.334 0.000 1.034 114 T HN 0.758 nan 8.240 nan 0.000 0.467 115 E N 1.617 121.880 120.200 0.104 0.000 2.106 115 E HA 0.066 4.416 4.350 0.000 0.000 0.192 115 E C 0.366 177.000 176.600 0.057 0.000 0.984 115 E CA 0.946 57.385 56.400 0.065 0.000 0.806 115 E CB 0.260 29.987 29.700 0.044 0.000 0.750 115 E HN 0.544 nan 8.360 nan 0.000 0.458 116 D N -1.478 118.963 120.400 0.068 0.000 2.837 116 D HA 0.108 4.748 4.640 0.000 0.000 0.220 116 D C 0.333 176.695 176.300 0.103 0.000 1.236 116 D CA -0.365 53.671 54.000 0.060 0.000 0.838 116 D CB 1.420 42.232 40.800 0.020 0.000 1.647 116 D HN -0.080 nan 8.370 nan 0.000 0.486 117 L N 2.750 124.049 121.223 0.128 0.000 2.456 117 L HA -0.104 4.236 4.340 0.000 0.000 0.224 117 L C 2.332 179.373 176.870 0.285 0.000 1.148 117 L CA 0.674 55.656 54.840 0.236 0.000 0.825 117 L CB -0.323 41.921 42.059 0.308 0.000 0.937 117 L HN 0.386 nan 8.230 nan 0.000 0.450 118 K N -0.762 119.705 120.400 0.112 0.000 2.515 118 K HA -0.109 4.211 4.320 0.000 0.000 0.196 118 K C 1.061 177.671 176.600 0.018 0.000 1.038 118 K CA 0.909 57.218 56.287 0.037 0.000 0.967 118 K CB -0.253 32.187 32.500 -0.101 0.000 0.780 118 K HN 0.269 nan 8.250 nan 0.000 0.483 119 N N 1.187 119.932 118.700 0.075 0.000 2.515 119 N HA -0.009 4.731 4.740 0.000 0.000 0.185 119 N C -0.191 175.443 175.510 0.207 0.000 1.109 119 N CA 0.352 53.441 53.050 0.065 0.000 0.903 119 N CB 0.183 38.570 38.487 -0.167 0.000 0.969 119 N HN 0.013 nan 8.380 nan 0.000 0.450 120 V N 1.679 121.699 119.914 0.177 0.000 2.432 120 V HA 0.310 4.430 4.120 0.000 0.000 0.275 120 V C -0.470 175.572 176.094 -0.086 0.000 1.043 120 V CA -0.249 62.240 62.300 0.315 0.000 0.925 120 V CB 0.315 32.314 31.823 0.293 0.000 0.985 120 V HN -0.069 nan 8.190 nan 0.000 0.466 121 F N 5.886 125.991 119.950 0.259 0.000 2.574 121 F HA 0.556 5.084 4.527 0.000 0.000 0.313 121 F C -2.321 173.271 175.800 -0.347 0.000 1.130 121 F CA -2.132 55.886 58.000 0.031 0.000 0.936 121 F CB 2.738 41.785 39.000 0.078 0.000 1.219 121 F HN 0.321 nan 8.300 nan 0.000 0.445 122 P HA 0.257 nan 4.420 nan 0.000 0.276 122 P C -2.799 174.256 177.300 -0.409 0.000 1.252 122 P CA -1.743 60.737 63.100 -1.033 0.000 0.802 122 P CB 0.460 31.823 31.700 -0.561 0.000 1.035 123 P HA 0.253 nan 4.420 nan 0.000 0.277 123 P C -0.436 176.848 177.300 -0.026 0.000 1.240 123 P CA -0.072 63.013 63.100 -0.026 0.000 0.798 123 P CB 0.888 32.511 31.700 -0.128 0.000 0.979 124 E N 0.223 120.453 120.200 0.049 0.000 2.266 124 E HA 0.416 4.766 4.350 0.000 0.000 0.277 124 E C -0.717 175.908 176.600 0.041 0.000 1.018 124 E CA -0.897 55.520 56.400 0.029 0.000 0.840 124 E CB 1.295 31.018 29.700 0.040 0.000 1.082 124 E HN 0.172 nan 8.360 nan 0.000 0.395 125 V N 1.552 121.472 119.914 0.010 0.000 2.656 125 V HA 0.723 4.843 4.120 0.000 0.000 0.307 125 V C -0.606 175.491 176.094 0.004 0.000 1.051 125 V CA -0.734 61.569 62.300 0.006 0.000 0.893 125 V CB 1.650 33.445 31.823 -0.047 0.000 0.999 125 V HN 0.765 nan 8.190 nan 0.000 0.426 126 A N 3.777 126.617 122.820 0.033 0.000 2.422 126 A HA 0.888 5.208 4.320 0.000 0.000 0.302 126 A C -1.230 176.350 177.584 -0.007 0.000 1.041 126 A CA -0.571 51.440 52.037 -0.043 0.000 0.708 126 A CB 2.017 20.970 19.000 -0.077 0.000 1.257 126 A HN 0.641 nan 8.150 nan 0.000 0.414 127 V N 2.204 122.058 119.914 -0.101 0.000 2.435 127 V HA 0.502 4.622 4.120 0.000 0.000 0.290 127 V C -1.004 175.002 176.094 -0.148 0.000 1.030 127 V CA -0.185 62.143 62.300 0.046 0.000 0.881 127 V CB 1.053 32.960 31.823 0.140 0.000 0.983 127 V HN 0.707 nan 8.190 nan 0.000 0.445 128 F N 2.435 122.440 119.950 0.093 0.000 2.436 128 F HA 0.459 4.986 4.527 0.000 0.000 0.340 128 F C 0.813 176.585 175.800 -0.047 0.000 1.113 128 F CA -0.589 57.432 58.000 0.034 0.000 1.022 128 F CB 1.205 40.219 39.000 0.022 0.000 1.128 128 F HN 0.465 nan 8.300 nan 0.000 0.466 129 E N 3.784 124.000 120.200 0.026 0.000 2.366 129 E HA 0.211 4.561 4.350 0.000 0.000 0.266 129 E C -2.259 174.142 176.600 -0.332 0.000 1.051 129 E CA -1.842 54.424 56.400 -0.224 0.000 0.884 129 E CB 0.272 29.957 29.700 -0.025 0.000 1.006 129 E HN 0.258 nan 8.360 nan 0.000 0.417 130 P HA -0.068 nan 4.420 nan 0.000 0.267 130 P C -0.541 176.584 177.300 -0.293 0.000 1.200 130 P CA 0.040 62.821 63.100 -0.531 0.000 0.772 130 P CB 0.585 31.791 31.700 -0.824 0.000 0.855 131 S N 1.467 117.070 115.700 -0.161 0.000 2.516 131 S HA -0.012 4.458 4.470 0.000 0.000 0.282 131 S C 1.404 175.976 174.600 -0.046 0.000 1.286 131 S CA -0.244 57.913 58.200 -0.072 0.000 1.066 131 S CB 0.132 63.301 63.200 -0.050 0.000 0.884 131 S HN 0.414 nan 8.310 nan 0.000 0.491 132 E N 4.802 125.006 120.200 0.006 0.000 2.209 132 E HA -0.089 4.262 4.350 0.000 0.000 0.196 132 E C 1.899 178.521 176.600 0.036 0.000 0.993 132 E CA 1.770 58.196 56.400 0.043 0.000 0.819 132 E CB -0.493 29.247 29.700 0.067 0.000 0.745 132 E HN 0.783 nan 8.360 nan 0.000 0.477 133 A N 0.568 123.399 122.820 0.017 0.000 1.930 133 A HA -0.198 4.122 4.320 0.000 0.000 0.217 133 A C 2.207 179.812 177.584 0.035 0.000 1.175 133 A CA 1.618 53.664 52.037 0.015 0.000 0.627 133 A CB -0.588 18.403 19.000 -0.014 0.000 0.815 133 A HN 0.417 nan 8.150 nan 0.000 0.443 134 E N -0.099 120.112 120.200 0.019 0.000 2.051 134 E HA -0.180 4.170 4.350 0.000 0.000 0.192 134 E C 1.896 178.529 176.600 0.056 0.000 0.991 134 E CA 1.311 57.734 56.400 0.039 0.000 0.799 134 E CB -0.228 29.462 29.700 -0.016 0.000 0.748 134 E HN 0.649 nan 8.360 nan 0.000 0.449 135 I N 0.632 121.221 120.570 0.032 0.000 2.163 135 I HA -0.298 3.872 4.170 0.000 0.000 0.243 135 I C 2.757 178.915 176.117 0.069 0.000 1.085 135 I CA 1.340 62.672 61.300 0.053 0.000 1.347 135 I CB -0.344 37.704 38.000 0.079 0.000 1.044 135 I HN 0.135 nan 8.210 nan 0.000 0.408 136 S N -0.461 115.287 115.700 0.079 0.000 2.382 136 S HA -0.284 4.186 4.470 0.000 0.000 0.228 136 S C 2.134 176.800 174.600 0.110 0.000 1.027 136 S CA 1.673 59.923 58.200 0.083 0.000 0.991 136 S CB -0.321 62.925 63.200 0.076 0.000 0.823 136 S HN 0.564 nan 8.310 nan 0.000 0.469 137 H N 0.248 119.322 119.070 0.007 0.000 2.448 137 H HA 0.136 4.692 4.556 0.000 0.000 0.292 137 H C 2.033 177.361 175.328 0.001 0.000 1.035 137 H CA 2.039 58.088 56.048 0.002 0.000 1.349 137 H CB -0.007 29.753 29.762 -0.004 0.000 1.425 137 H HN 0.562 nan 8.280 nan 0.000 0.539 138 T N -4.095 110.440 114.554 -0.032 0.000 2.969 138 T HA 0.099 4.449 4.350 0.000 0.000 0.258 138 T C 0.394 175.070 174.700 -0.040 0.000 0.962 138 T CA 0.063 62.106 62.100 -0.095 0.000 0.903 138 T CB 0.427 69.266 68.868 -0.048 0.000 1.177 138 T HN 0.169 nan 8.240 nan 0.000 0.511 139 Q N 0.437 120.237 119.800 0.001 0.000 2.494 139 Q HA -0.131 4.209 4.340 0.000 0.000 0.266 139 Q C -0.589 175.427 176.000 0.028 0.000 1.053 139 Q CA 1.174 56.991 55.803 0.023 0.000 1.029 139 Q CB -2.058 26.690 28.738 0.016 0.000 1.423 139 Q HN 0.718 nan 8.270 nan 0.000 0.516 140 K N -0.862 119.547 120.400 0.014 0.000 2.482 140 K HA 0.855 5.176 4.320 0.000 0.000 0.257 140 K C -0.983 175.603 176.600 -0.024 0.000 0.969 140 K CA -0.198 56.091 56.287 0.002 0.000 0.842 140 K CB 2.230 34.715 32.500 -0.024 0.000 1.359 140 K HN 0.080 nan 8.250 nan 0.000 0.441 141 A N 1.158 123.942 122.820 -0.061 0.000 2.385 141 A HA 0.489 4.809 4.320 0.000 0.000 0.290 141 A C -1.079 176.359 177.584 -0.243 0.000 1.094 141 A CA -0.594 51.342 52.037 -0.168 0.000 0.729 141 A CB 1.256 20.149 19.000 -0.178 0.000 1.194 141 A HN 0.488 nan 8.150 nan 0.000 0.442 142 T N 3.648 118.051 114.554 -0.253 0.000 2.756 142 T HA 0.515 4.865 4.350 0.000 0.000 0.290 142 T C -0.163 174.363 174.700 -0.290 0.000 0.985 142 T CA -0.065 61.889 62.100 -0.243 0.000 0.955 142 T CB 0.201 68.977 68.868 -0.154 0.000 0.930 142 T HN 0.419 nan 8.240 nan 0.000 0.451 143 L N 3.419 124.432 121.223 -0.350 0.000 2.375 143 L HA 0.608 4.948 4.340 0.000 0.000 0.271 143 L C -0.012 176.856 176.870 -0.003 0.000 1.107 143 L CA -0.508 54.189 54.840 -0.237 0.000 0.806 143 L CB 0.970 42.857 42.059 -0.286 0.000 1.146 143 L HN 0.319 nan 8.230 nan 0.000 0.447 144 V N 0.889 120.929 119.914 0.210 0.000 2.604 144 V HA 0.374 4.494 4.120 0.000 0.000 0.305 144 V C -0.674 175.725 176.094 0.508 0.000 1.043 144 V CA -0.698 61.794 62.300 0.320 0.000 0.888 144 V CB 1.928 33.825 31.823 0.124 0.000 0.995 144 V HN 0.894 nan 8.190 nan 0.000 0.429 145 c N 6.772 125.662 118.600 0.482 0.000 2.329 145 c HA 0.726 5.296 4.570 0.000 0.000 0.329 145 c C -0.421 173.793 174.090 0.205 0.000 1.275 145 c CA -0.536 55.932 56.329 0.231 0.000 1.726 145 c CB -0.375 42.019 42.510 -0.192 0.000 2.291 145 c HN 0.838 nan 8.230 nan 0.000 0.514 146 L N 6.043 127.411 121.223 0.240 0.000 2.325 146 L HA 0.615 4.955 4.340 0.000 0.000 0.281 146 L C 0.281 177.252 176.870 0.169 0.000 1.004 146 L CA -0.278 54.683 54.840 0.201 0.000 0.823 146 L CB 1.344 43.546 42.059 0.239 0.000 1.236 146 L HN 0.810 nan 8.230 nan 0.000 0.415 147 A N 2.480 125.408 122.820 0.181 0.000 2.271 147 A HA 0.778 5.098 4.320 0.000 0.000 0.317 147 A C 0.026 177.837 177.584 0.379 0.000 1.245 147 A CA -0.371 51.803 52.037 0.228 0.000 0.857 147 A CB 0.800 19.894 19.000 0.157 0.000 1.175 147 A HN 0.694 nan 8.150 nan 0.000 0.512 148 T N -1.234 113.500 114.554 0.299 0.000 2.906 148 T HA 0.678 5.029 4.350 0.000 0.000 0.295 148 T C 0.696 175.493 174.700 0.161 0.000 1.075 148 T CA 0.020 62.229 62.100 0.183 0.000 1.005 148 T CB 1.442 70.366 68.868 0.093 0.000 1.136 148 T HN 2.314 nan 8.240 nan 0.000 0.498 149 G N 1.018 109.813 108.800 -0.009 0.000 2.148 149 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 149 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 149 G C -0.135 174.793 174.900 0.046 0.000 0.981 149 G CA 0.275 45.341 45.100 -0.056 0.000 0.670 149 G HN 1.347 nan 8.290 nan 0.000 0.528 150 F N -1.061 118.949 119.950 0.099 0.000 2.399 150 F HA 0.849 5.376 4.527 0.000 0.000 0.328 150 F C -0.209 175.836 175.800 0.409 0.000 1.084 150 F CA -2.349 55.737 58.000 0.143 0.000 1.053 150 F CB 1.158 40.166 39.000 0.014 0.000 1.209 150 F HN 0.165 nan 8.300 nan 0.000 0.502 151 Y N 3.439 124.049 120.300 0.515 0.000 2.442 151 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 151 Y C -2.922 173.287 175.900 0.515 0.000 1.100 151 Y CA -2.401 55.996 58.100 0.496 0.000 1.034 151 Y CB 2.358 41.070 38.460 0.421 0.000 1.285 151 Y HN 0.512 nan 8.280 nan 0.000 0.440 152 P HA 0.104 nan 4.420 nan 0.000 0.289 152 P C -0.529 176.613 177.300 -0.265 0.000 1.299 152 P CA -0.019 62.600 63.100 -0.801 0.000 0.766 152 P CB 0.816 31.845 31.700 -1.118 0.000 1.226 153 D N -1.720 118.330 120.400 -0.583 0.000 2.841 153 D HA -0.052 4.588 4.640 0.000 0.000 0.244 153 D C -0.345 176.029 176.300 0.123 0.000 1.228 153 D CA 0.119 53.929 54.000 -0.316 0.000 0.872 153 D CB -1.644 38.539 40.800 -1.029 0.000 1.082 153 D HN 0.475 nan 8.370 nan 0.000 0.457 154 H N 0.023 119.115 119.070 0.036 0.000 2.741 154 H HA 0.387 4.944 4.556 0.000 0.000 0.261 154 H C -0.051 175.162 175.328 -0.191 0.000 1.365 154 H CA -0.993 54.986 56.048 -0.115 0.000 1.266 154 H CB 0.742 30.387 29.762 -0.196 0.000 1.485 154 H HN 0.107 nan 8.280 nan 0.000 0.529 155 V N 0.031 119.927 119.914 -0.029 0.000 3.078 155 V HA 0.539 4.659 4.120 0.000 0.000 0.311 155 V C -0.567 175.525 176.094 -0.003 0.000 1.138 155 V CA -1.116 61.118 62.300 -0.111 0.000 1.007 155 V CB 2.875 34.464 31.823 -0.390 0.000 1.045 155 V HN 0.529 nan 8.190 nan 0.000 0.432 156 E N 2.189 122.396 120.200 0.011 0.000 2.241 156 E HA 0.569 4.919 4.350 0.000 0.000 0.263 156 E C -1.333 175.287 176.600 0.032 0.000 0.882 156 E CA -0.496 55.954 56.400 0.084 0.000 0.769 156 E CB 2.680 32.487 29.700 0.178 0.000 1.185 156 E HN 0.798 nan 8.360 nan 0.000 0.415 157 L N 2.862 124.107 121.223 0.037 0.000 2.307 157 L HA 0.578 4.918 4.340 0.000 0.000 0.282 157 L C -0.692 176.201 176.870 0.038 0.000 1.051 157 L CA -0.092 54.743 54.840 -0.007 0.000 0.804 157 L CB 0.890 42.929 42.059 -0.032 0.000 1.197 157 L HN 0.665 nan 8.230 nan 0.000 0.431 158 S N 2.009 117.723 115.700 0.023 0.000 2.618 158 S HA 0.621 5.091 4.470 0.000 0.000 0.277 158 S C -1.608 173.008 174.600 0.027 0.000 1.138 158 S CA -0.837 57.406 58.200 0.072 0.000 0.844 158 S CB 1.105 64.397 63.200 0.153 0.000 1.127 158 S HN 0.586 nan 8.310 nan 0.000 0.474 159 W N 0.247 121.522 121.300 -0.041 0.000 2.573 159 W HA 0.686 5.346 4.660 0.000 0.000 0.326 159 W C -1.513 174.877 176.519 -0.214 0.000 1.049 159 W CA -0.209 57.146 57.345 0.017 0.000 1.220 159 W CB 1.382 30.835 29.460 -0.012 0.000 1.373 159 W HN 0.667 nan 8.180 nan 0.000 0.507 160 W N 3.024 124.447 121.300 0.204 0.000 2.619 160 W HA 0.607 5.267 4.660 0.000 0.000 0.327 160 W C -1.233 175.285 176.519 -0.002 0.000 1.027 160 W CA -0.923 56.452 57.345 0.050 0.000 1.233 160 W CB 1.281 30.742 29.460 0.000 0.000 1.370 160 W HN -0.163 nan 8.180 nan 0.000 0.453 161 V N 4.952 124.888 119.914 0.037 0.000 2.378 161 V HA 0.261 4.381 4.120 0.000 0.000 0.288 161 V C -0.052 175.883 176.094 -0.264 0.000 1.016 161 V CA -1.107 61.101 62.300 -0.153 0.000 0.840 161 V CB 1.369 33.155 31.823 -0.060 0.000 0.994 161 V HN 0.689 nan 8.190 nan 0.000 0.431 162 N N 4.074 122.381 118.700 -0.656 0.000 2.735 162 N HA -0.203 4.537 4.740 0.000 0.000 0.248 162 N C 1.135 176.518 175.510 -0.212 0.000 1.083 162 N CA 1.548 54.238 53.050 -0.599 0.000 0.703 162 N CB -1.176 37.156 38.487 -0.259 0.000 1.005 162 N HN 1.535 nan 8.380 nan 0.000 0.550 163 G N -1.499 107.234 108.800 -0.111 0.000 2.179 163 G HA2 -0.349 3.612 3.960 0.000 0.000 0.260 163 G HA3 -0.349 3.612 3.960 0.000 0.000 0.260 163 G C -0.072 175.008 174.900 0.300 0.000 0.977 163 G CA 0.894 46.086 45.100 0.153 0.000 0.641 163 G HN 0.540 nan 8.290 nan 0.000 0.533 164 K N 0.347 120.861 120.400 0.191 0.000 2.324 164 K HA 0.464 4.784 4.320 0.000 0.000 0.253 164 K C -0.212 176.237 176.600 -0.251 0.000 0.932 164 K CA -0.779 55.546 56.287 0.063 0.000 0.799 164 K CB 2.238 34.729 32.500 -0.014 0.000 1.154 164 K HN 0.250 nan 8.250 nan 0.000 0.425 165 E N 2.376 122.088 120.200 -0.812 0.000 2.384 165 E HA 0.117 4.467 4.350 0.000 0.000 0.266 165 E C -0.656 175.552 176.600 -0.652 0.000 1.012 165 E CA -0.483 55.185 56.400 -1.220 0.000 0.901 165 E CB 0.791 29.580 29.700 -1.519 0.000 0.967 165 E HN 0.381 nan 8.360 nan 0.000 0.435 166 V N 2.294 121.849 119.914 -0.597 0.000 2.864 166 V HA 0.420 4.540 4.120 0.000 0.000 0.314 166 V C 0.008 175.757 176.094 -0.575 0.000 1.073 166 V CA -0.461 61.590 62.300 -0.415 0.000 0.956 166 V CB 1.850 33.541 31.823 -0.220 0.000 1.023 166 V HN 0.845 nan 8.190 nan 0.000 0.435 167 H N 0.611 119.623 119.070 -0.097 0.000 3.067 167 H HA 0.288 4.844 4.556 0.000 0.000 0.241 167 H C 1.249 176.533 175.328 -0.072 0.000 0.961 167 H CA 0.612 56.623 56.048 -0.062 0.000 1.123 167 H CB 0.846 30.576 29.762 -0.054 0.000 1.448 167 H HN 0.692 nan 8.280 nan 0.000 0.457 168 S N 0.399 116.108 115.700 0.015 0.000 2.544 168 S HA 0.250 4.720 4.470 0.000 0.000 0.290 168 S C 1.376 175.916 174.600 -0.101 0.000 1.276 168 S CA 1.010 59.184 58.200 -0.043 0.000 1.075 168 S CB -0.121 63.038 63.200 -0.068 0.000 0.849 168 S HN 0.804 nan 8.310 nan 0.000 0.494 169 G N 3.041 111.784 108.800 -0.094 0.000 2.162 169 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 169 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 169 G C 0.072 174.872 174.900 -0.168 0.000 0.976 169 G CA 0.179 45.199 45.100 -0.133 0.000 0.655 169 G HN 0.934 nan 8.290 nan 0.000 0.533 170 V N 0.512 120.353 119.914 -0.122 0.000 2.481 170 V HA 0.738 4.858 4.120 0.000 0.000 0.286 170 V C 0.440 176.535 176.094 0.002 0.000 1.042 170 V CA 0.311 62.552 62.300 -0.099 0.000 0.928 170 V CB 1.801 33.624 31.823 -0.001 0.000 0.986 170 V HN 0.474 nan 8.190 nan 0.000 0.462 171 S N 2.987 118.708 115.700 0.035 0.000 2.776 171 S HA 0.534 5.005 4.470 0.000 0.000 0.284 171 S C -0.422 174.255 174.600 0.127 0.000 1.160 171 S CA -0.397 57.844 58.200 0.069 0.000 1.051 171 S CB 1.159 64.378 63.200 0.032 0.000 1.037 171 S HN 0.813 nan 8.310 nan 0.000 0.485 172 T N 3.717 118.358 114.554 0.145 0.000 2.859 172 T HA 0.361 4.711 4.350 0.000 0.000 0.281 172 T C -0.714 174.061 174.700 0.126 0.000 1.005 172 T CA -0.646 61.554 62.100 0.167 0.000 1.025 172 T CB 0.880 69.858 68.868 0.183 0.000 0.977 172 T HN 0.532 nan 8.240 nan 0.000 0.458 173 D N 3.584 124.060 120.400 0.126 0.000 2.525 173 D HA 0.050 4.690 4.640 0.000 0.000 0.235 173 D C -1.247 175.119 176.300 0.110 0.000 1.137 173 D CA -1.342 52.723 54.000 0.109 0.000 0.868 173 D CB 0.728 41.599 40.800 0.119 0.000 1.180 173 D HN 0.229 nan 8.370 nan 0.000 0.465 174 P HA -0.117 nan 4.420 nan 0.000 0.216 174 P C 0.037 177.400 177.300 0.106 0.000 1.153 174 P CA 1.319 64.472 63.100 0.088 0.000 0.858 174 P CB 0.389 32.131 31.700 0.070 0.000 0.789 175 Q N -2.400 117.472 119.800 0.119 0.000 2.418 175 Q HA 0.377 4.717 4.340 0.000 0.000 0.282 175 Q C -2.824 173.282 176.000 0.176 0.000 1.044 175 Q CA -2.287 53.600 55.803 0.140 0.000 0.813 175 Q CB 1.191 30.005 28.738 0.126 0.000 1.428 175 Q HN -0.101 nan 8.270 nan 0.000 0.402 176 P HA 0.151 nan 4.420 nan 0.000 0.267 176 P C -0.689 176.799 177.300 0.313 0.000 1.200 176 P CA 0.165 63.439 63.100 0.290 0.000 0.772 176 P CB 0.468 32.373 31.700 0.341 0.000 0.855 177 L N 2.303 123.695 121.223 0.281 0.000 2.346 177 L HA 0.420 4.760 4.340 0.000 0.000 0.274 177 L C 0.582 177.487 176.870 0.058 0.000 1.007 177 L CA -1.081 53.874 54.840 0.190 0.000 0.818 177 L CB 1.548 43.661 42.059 0.089 0.000 1.284 177 L HN 0.226 nan 8.230 nan 0.000 0.424 178 K N 1.766 122.092 120.400 -0.124 0.000 2.448 178 K HA 0.022 4.342 4.320 0.000 0.000 0.278 178 K C 0.553 177.006 176.600 -0.245 0.000 1.009 178 K CA 0.005 56.030 56.287 -0.437 0.000 0.995 178 K CB 1.018 33.297 32.500 -0.367 0.000 0.917 178 K HN 0.584 nan 8.250 nan 0.000 0.481 179 E N 1.874 121.908 120.200 -0.276 0.000 2.208 179 E HA -0.151 4.199 4.350 0.000 0.000 0.193 179 E C -0.093 176.420 176.600 -0.145 0.000 0.988 179 E CA 0.949 57.243 56.400 -0.176 0.000 0.828 179 E CB 0.244 29.839 29.700 -0.176 0.000 0.763 179 E HN 0.450 nan 8.360 nan 0.000 0.478 180 Q N -0.118 119.580 119.800 -0.168 0.000 2.932 180 Q HA 0.148 4.488 4.340 0.000 0.000 0.248 180 Q C -2.262 173.669 176.000 -0.115 0.000 0.982 180 Q CA -1.526 54.205 55.803 -0.121 0.000 0.730 180 Q CB 1.656 30.328 28.738 -0.111 0.000 1.249 180 Q HN -0.034 nan 8.270 nan 0.000 0.476 181 P HA -0.224 nan 4.420 nan 0.000 0.219 181 P C 0.796 178.069 177.300 -0.045 0.000 1.144 181 P CA 1.186 64.245 63.100 -0.068 0.000 0.806 181 P CB 0.318 31.994 31.700 -0.041 0.000 0.771 182 A N -2.189 120.604 122.820 -0.044 0.000 2.238 182 A HA 0.105 4.425 4.320 0.000 0.000 0.208 182 A C 0.538 178.104 177.584 -0.028 0.000 1.177 182 A CA 0.527 52.547 52.037 -0.028 0.000 0.804 182 A CB -0.626 18.358 19.000 -0.026 0.000 0.823 182 A HN 0.086 nan 8.150 nan 0.000 0.482 183 L N -0.337 120.860 121.223 -0.044 0.000 2.333 183 L HA 0.356 4.696 4.340 0.000 0.000 0.280 183 L C 1.135 177.990 176.870 -0.025 0.000 1.004 183 L CA -0.359 54.456 54.840 -0.041 0.000 0.820 183 L CB 1.317 43.336 42.059 -0.066 0.000 1.247 183 L HN 0.298 nan 8.230 nan 0.000 0.416 184 N N 1.080 119.783 118.700 0.005 0.000 2.137 184 N HA -0.196 4.544 4.740 0.000 0.000 0.190 184 N C 0.668 176.223 175.510 0.075 0.000 1.017 184 N CA 1.757 54.837 53.050 0.050 0.000 0.859 184 N CB 0.212 38.733 38.487 0.056 0.000 1.002 184 N HN 0.607 nan 8.380 nan 0.000 0.428 185 D N -0.537 119.856 120.400 -0.012 0.000 2.388 185 D HA 0.045 4.685 4.640 0.000 0.000 0.221 185 D C -0.242 175.945 176.300 -0.189 0.000 1.133 185 D CA 0.009 53.927 54.000 -0.137 0.000 0.831 185 D CB -0.120 40.552 40.800 -0.213 0.000 0.962 185 D HN 0.158 nan 8.370 nan 0.000 0.502 186 S N 0.636 116.270 115.700 -0.111 0.000 2.558 186 S HA 0.015 4.485 4.470 0.000 0.000 0.291 186 S C 0.767 175.245 174.600 -0.202 0.000 1.306 186 S CA -0.078 58.005 58.200 -0.194 0.000 1.056 186 S CB 0.826 63.869 63.200 -0.262 0.000 0.836 186 S HN 0.100 nan 8.310 nan 0.000 0.504 187 R N 1.690 122.063 120.500 -0.210 0.000 2.580 187 R HA 0.401 4.741 4.340 0.000 0.000 0.267 187 R C -0.918 175.135 176.300 -0.412 0.000 1.125 187 R CA -0.310 55.713 56.100 -0.127 0.000 1.188 187 R CB 0.415 30.630 30.300 -0.141 0.000 1.155 187 R HN 0.663 nan 8.270 nan 0.000 0.586 188 Y N -1.182 118.860 120.300 -0.431 0.000 2.570 188 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 188 Y C 0.035 175.417 175.900 -0.864 0.000 1.014 188 Y CA -0.545 57.162 58.100 -0.655 0.000 1.063 188 Y CB 2.605 40.550 38.460 -0.857 0.000 1.272 188 Y HN 0.446 nan 8.280 nan 0.000 0.477 189 S N 1.502 117.045 115.700 -0.262 0.000 2.599 189 S HA 0.779 5.249 4.470 0.000 0.000 0.287 189 S C -1.968 172.755 174.600 0.204 0.000 1.105 189 S CA -0.659 57.528 58.200 -0.022 0.000 0.899 189 S CB 2.184 65.391 63.200 0.012 0.000 1.100 189 S HN 0.481 nan 8.310 nan 0.000 0.482 190 L N 1.944 123.369 121.223 0.337 0.000 2.472 190 L HA 0.765 5.105 4.340 0.000 0.000 0.260 190 L C -0.763 176.228 176.870 0.202 0.000 0.963 190 L CA 0.003 55.018 54.840 0.292 0.000 0.829 190 L CB 2.078 44.365 42.059 0.380 0.000 1.348 190 L HN 0.795 nan 8.230 nan 0.000 0.408 191 S N 2.296 118.089 115.700 0.156 0.000 2.638 191 S HA 0.953 5.423 4.470 0.000 0.000 0.302 191 S C -0.764 173.935 174.600 0.165 0.000 1.096 191 S CA -0.448 57.836 58.200 0.140 0.000 0.953 191 S CB 1.883 65.141 63.200 0.097 0.000 1.107 191 S HN 0.892 nan 8.310 nan 0.000 0.503 192 S N -0.145 115.687 115.700 0.221 0.000 2.556 192 S HA 0.712 5.183 4.470 0.000 0.000 0.271 192 S C -1.641 173.209 174.600 0.416 0.000 1.135 192 S CA -0.838 57.560 58.200 0.330 0.000 0.858 192 S CB 1.300 64.766 63.200 0.445 0.000 1.114 192 S HN 0.814 nan 8.310 nan 0.000 0.468 193 R N 1.258 121.931 120.500 0.289 0.000 2.670 193 R HA 0.736 5.076 4.340 0.000 0.000 0.289 193 R C -1.494 174.676 176.300 -0.217 0.000 0.965 193 R CA -0.681 55.468 56.100 0.082 0.000 0.899 193 R CB 1.765 32.060 30.300 -0.008 0.000 1.173 193 R HN 0.448 nan 8.270 nan 0.000 0.456 194 L N 1.698 122.553 121.223 -0.612 0.000 2.376 194 L HA 0.541 4.881 4.340 0.000 0.000 0.275 194 L C -1.044 175.521 176.870 -0.508 0.000 0.987 194 L CA -0.356 53.972 54.840 -0.854 0.000 0.828 194 L CB 1.524 42.551 42.059 -1.721 0.000 1.249 194 L HN 0.570 nan 8.230 nan 0.000 0.409 195 R N 4.469 124.768 120.500 -0.335 0.000 2.393 195 R HA 0.836 5.177 4.340 0.000 0.000 0.310 195 R C -1.130 175.058 176.300 -0.187 0.000 0.968 195 R CA -0.533 55.429 56.100 -0.230 0.000 0.867 195 R CB 1.463 31.668 30.300 -0.158 0.000 1.124 195 R HN 0.660 nan 8.270 nan 0.000 0.450 196 V N 0.427 120.263 119.914 -0.131 0.000 3.155 196 V HA 0.649 4.769 4.120 0.000 0.000 0.313 196 V C -0.052 176.051 176.094 0.016 0.000 1.162 196 V CA -0.925 61.336 62.300 -0.065 0.000 1.048 196 V CB 1.596 33.468 31.823 0.082 0.000 1.092 196 V HN 0.897 nan 8.190 nan 0.000 0.447 197 S N 0.696 116.440 115.700 0.073 0.000 2.600 197 S HA 0.576 5.046 4.470 0.000 0.000 0.265 197 S C 1.336 176.056 174.600 0.200 0.000 1.325 197 S CA 0.140 58.408 58.200 0.114 0.000 1.002 197 S CB 1.081 64.349 63.200 0.113 0.000 0.921 197 S HN 1.963 nan 8.310 nan 0.000 0.554 198 A N 1.437 124.352 122.820 0.158 0.000 1.933 198 A HA -0.037 4.283 4.320 0.000 0.000 0.218 198 A C 2.437 180.160 177.584 0.231 0.000 1.175 198 A CA 2.069 54.225 52.037 0.198 0.000 0.628 198 A CB -1.971 17.110 19.000 0.135 0.000 0.814 198 A HN 1.181 nan 8.150 nan 0.000 0.444 199 T N -3.667 111.001 114.554 0.189 0.000 2.867 199 T HA -0.108 4.242 4.350 0.000 0.000 0.268 199 T C 1.714 176.529 174.700 0.193 0.000 1.057 199 T CA 1.342 63.537 62.100 0.158 0.000 1.136 199 T CB -0.495 68.447 68.868 0.123 0.000 0.874 199 T HN 0.272 nan 8.240 nan 0.000 0.466 200 F N 0.800 120.834 119.950 0.139 0.000 2.102 200 F HA 0.065 4.592 4.527 0.000 0.000 0.298 200 F C 2.356 178.333 175.800 0.296 0.000 1.105 200 F CA 1.222 59.333 58.000 0.186 0.000 1.239 200 F CB -0.347 38.770 39.000 0.194 0.000 0.991 200 F HN 0.271 nan 8.300 nan 0.000 0.474 201 W N 1.268 122.755 121.300 0.312 0.000 2.363 201 W HA -0.220 4.440 4.660 0.000 0.000 0.296 201 W C 1.549 178.143 176.519 0.124 0.000 1.212 201 W CA 1.514 58.962 57.345 0.171 0.000 1.260 201 W CB -0.489 28.976 29.460 0.009 0.000 1.131 201 W HN 0.154 nan 8.180 nan 0.000 0.530 202 Q N 0.288 120.046 119.800 -0.070 0.000 2.515 202 Q HA -0.108 4.232 4.340 0.000 0.000 0.212 202 Q C 0.283 176.176 176.000 -0.179 0.000 0.970 202 Q CA 0.297 56.000 55.803 -0.167 0.000 0.941 202 Q CB -0.321 28.421 28.738 0.007 0.000 0.998 202 Q HN -0.002 nan 8.270 nan 0.000 0.518 203 N N 1.028 119.612 118.700 -0.192 0.000 2.439 203 N HA 0.080 4.820 4.740 0.000 0.000 0.249 203 N C -2.075 173.337 175.510 -0.164 0.000 1.003 203 N CA -2.274 50.673 53.050 -0.171 0.000 0.942 203 N CB 1.242 39.597 38.487 -0.219 0.000 1.115 203 N HN -0.123 nan 8.380 nan 0.000 0.505 204 P HA -0.023 nan 4.420 nan 0.000 0.237 204 P C 0.715 178.082 177.300 0.113 0.000 1.178 204 P CA 0.477 63.565 63.100 -0.021 0.000 0.766 204 P CB 0.523 32.200 31.700 -0.038 0.000 0.876 205 R N -0.521 120.005 120.500 0.044 0.000 2.189 205 R HA 0.084 4.424 4.340 0.000 0.000 0.218 205 R C 0.685 177.045 176.300 0.100 0.000 1.074 205 R CA 0.372 56.539 56.100 0.112 0.000 0.991 205 R CB -1.023 29.285 30.300 0.013 0.000 0.883 205 R HN 0.296 nan 8.270 nan 0.000 0.457 206 N N 2.355 120.982 118.700 -0.122 0.000 2.529 206 N HA 0.029 4.770 4.740 0.000 0.000 0.278 206 N C -0.162 175.045 175.510 -0.504 0.000 1.146 206 N CA 0.097 52.892 53.050 -0.425 0.000 0.980 206 N CB 0.824 38.857 38.487 -0.757 0.000 1.124 206 N HN 0.281 nan 8.380 nan 0.000 0.458 207 H N -0.545 117.932 119.070 -0.988 0.000 2.768 207 H HA 0.522 5.078 4.556 0.000 0.000 0.371 207 H C -1.446 173.359 175.328 -0.872 0.000 1.151 207 H CA -0.780 54.594 56.048 -1.124 0.000 1.165 207 H CB 0.682 29.253 29.762 -1.985 0.000 1.722 207 H HN 0.286 nan 8.280 nan 0.000 0.543 208 F N 1.563 121.475 119.950 -0.064 0.000 2.553 208 F HA 0.413 4.940 4.527 0.000 0.000 0.335 208 F C 0.318 176.260 175.800 0.236 0.000 1.148 208 F CA -0.682 57.424 58.000 0.177 0.000 0.963 208 F CB 2.098 41.297 39.000 0.332 0.000 1.217 208 F HN 0.432 nan 8.300 nan 0.000 0.441 209 R N 3.060 123.789 120.500 0.381 0.000 2.393 209 R HA 0.677 5.017 4.340 0.000 0.000 0.315 209 R C -1.002 175.405 176.300 0.179 0.000 0.952 209 R CA -0.592 55.653 56.100 0.242 0.000 0.842 209 R CB 1.052 31.442 30.300 0.149 0.000 1.163 209 R HN 0.895 nan 8.270 nan 0.000 0.450 210 c N 3.091 121.599 118.600 -0.154 0.000 2.347 210 c HA 0.477 5.047 4.570 0.000 0.000 0.353 210 c C -0.123 173.815 174.090 -0.252 0.000 1.273 210 c CA -0.701 55.295 56.329 -0.555 0.000 1.861 210 c CB 0.690 42.447 42.510 -1.256 0.000 2.420 210 c HN 0.894 nan 8.230 nan 0.000 0.542 211 Q N 2.827 122.536 119.800 -0.152 0.000 2.331 211 Q HA 0.620 4.960 4.340 0.000 0.000 0.267 211 Q C -1.147 174.792 176.000 -0.101 0.000 1.006 211 Q CA -0.496 55.251 55.803 -0.093 0.000 0.818 211 Q CB 1.962 30.685 28.738 -0.025 0.000 1.276 211 Q HN 1.007 nan 8.270 nan 0.000 0.450 212 V N 4.157 123.995 119.914 -0.127 0.000 2.350 212 V HA 0.349 4.469 4.120 0.000 0.000 0.285 212 V C -0.951 175.056 176.094 -0.144 0.000 1.014 212 V CA -0.600 61.619 62.300 -0.135 0.000 0.831 212 V CB 1.552 33.267 31.823 -0.180 0.000 1.000 212 V HN 0.917 nan 8.190 nan 0.000 0.433 213 Q N 5.307 125.021 119.800 -0.143 0.000 2.281 213 Q HA 0.325 4.665 4.340 0.000 0.000 0.267 213 Q C -1.158 174.639 176.000 -0.339 0.000 1.053 213 Q CA 0.291 55.939 55.803 -0.257 0.000 0.905 213 Q CB 0.680 29.265 28.738 -0.256 0.000 1.195 213 Q HN 0.811 nan 8.270 nan 0.000 0.398 214 F N 4.929 124.567 119.950 -0.519 0.000 2.443 214 F HA 0.458 4.985 4.527 0.000 0.000 0.335 214 F C -1.621 173.832 175.800 -0.579 0.000 1.104 214 F CA -0.991 56.739 58.000 -0.451 0.000 1.013 214 F CB 0.856 39.683 39.000 -0.288 0.000 1.136 214 F HN 0.514 nan 8.300 nan 0.000 0.470 215 Y N 4.986 124.715 120.300 -0.952 0.000 2.369 215 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 215 Y C 0.609 175.854 175.900 -1.092 0.000 0.961 215 Y CA -0.195 57.429 58.100 -0.793 0.000 1.186 215 Y CB 1.271 39.354 38.460 -0.629 0.000 1.139 215 Y HN 0.791 nan 8.280 nan 0.000 0.494 216 G N 2.180 110.581 108.800 -0.664 0.000 3.252 216 G HA2 0.533 4.493 3.960 0.000 0.000 0.181 216 G HA3 0.533 4.493 3.960 0.000 0.000 0.181 216 G C -0.780 174.035 174.900 -0.141 0.000 1.187 216 G CA -1.061 43.759 45.100 -0.467 0.000 0.886 216 G HN 0.428 nan 8.290 nan 0.000 0.615 217 L N 1.068 122.249 121.223 -0.070 0.000 2.473 217 L HA 0.389 4.729 4.340 0.000 0.000 0.268 217 L C 1.097 177.943 176.870 -0.040 0.000 1.215 217 L CA -0.290 54.526 54.840 -0.040 0.000 0.823 217 L CB 1.134 43.150 42.059 -0.073 0.000 1.099 217 L HN 0.664 nan 8.230 nan 0.000 0.483 218 S N -0.347 115.347 115.700 -0.011 0.000 2.786 218 S HA 0.297 4.767 4.470 0.000 0.000 0.307 218 S C 0.658 175.258 174.600 0.000 0.000 1.121 218 S CA -0.890 57.306 58.200 -0.007 0.000 0.975 218 S CB 1.450 64.652 63.200 0.004 0.000 1.220 218 S HN 0.598 nan 8.310 nan 0.000 0.550 219 E N 1.225 121.427 120.200 0.002 0.000 2.110 219 E HA -0.198 4.152 4.350 0.000 0.000 0.193 219 E C 1.521 178.135 176.600 0.023 0.000 0.988 219 E CA 1.430 57.836 56.400 0.010 0.000 0.804 219 E CB -0.812 28.891 29.700 0.006 0.000 0.745 219 E HN 0.727 nan 8.360 nan 0.000 0.458 220 N N 1.091 119.803 118.700 0.021 0.000 2.272 220 N HA -0.090 4.650 4.740 0.000 0.000 0.185 220 N C 0.104 175.640 175.510 0.043 0.000 1.014 220 N CA 0.614 53.680 53.050 0.026 0.000 0.870 220 N CB 0.061 38.559 38.487 0.018 0.000 0.975 220 N HN 0.114 nan 8.380 nan 0.000 0.433 221 D N 1.484 121.917 120.400 0.056 0.000 2.308 221 D HA 0.081 4.721 4.640 0.000 0.000 0.251 221 D C -0.047 176.329 176.300 0.128 0.000 1.127 221 D CA 0.227 54.281 54.000 0.091 0.000 0.876 221 D CB 0.860 41.721 40.800 0.103 0.000 1.176 221 D HN 0.139 nan 8.370 nan 0.000 0.446 222 E N 1.223 121.502 120.200 0.132 0.000 2.373 222 E HA 0.156 4.506 4.350 0.000 0.000 0.267 222 E C -0.665 176.096 176.600 0.268 0.000 1.032 222 E CA -0.197 56.291 56.400 0.146 0.000 0.889 222 E CB 1.409 31.153 29.700 0.074 0.000 0.984 222 E HN 0.404 nan 8.360 nan 0.000 0.425 223 W N 3.253 124.551 121.300 -0.003 0.000 2.884 223 W HA 0.114 4.774 4.660 0.000 0.000 0.336 223 W C -0.509 176.005 176.519 -0.009 0.000 1.038 223 W CA -0.501 56.839 57.345 -0.008 0.000 1.247 223 W CB 1.684 31.139 29.460 -0.008 0.000 1.351 223 W HN 0.583 nan 8.180 nan 0.000 0.446 224 T N -0.442 113.839 114.554 -0.455 0.000 3.040 224 T HA 0.126 4.476 4.350 0.000 0.000 0.266 224 T C 0.471 174.947 174.700 -0.374 0.000 1.005 224 T CA -0.062 61.866 62.100 -0.288 0.000 0.906 224 T CB 0.586 69.339 68.868 -0.191 0.000 1.082 224 T HN 0.268 nan 8.240 nan 0.000 0.531 225 Q N 1.964 121.293 119.800 -0.786 0.000 2.421 225 Q HA 0.155 4.495 4.340 0.000 0.000 0.255 225 Q C 0.439 176.398 176.000 -0.069 0.000 1.013 225 Q CA 0.052 55.572 55.803 -0.472 0.000 0.895 225 Q CB 0.769 29.113 28.738 -0.657 0.000 1.271 225 Q HN 0.188 nan 8.270 nan 0.000 0.460 226 D N 0.868 121.261 120.400 -0.011 0.000 2.144 226 D HA -0.109 4.531 4.640 0.000 0.000 0.199 226 D C 0.661 177.040 176.300 0.132 0.000 0.984 226 D CA 1.016 55.049 54.000 0.056 0.000 0.834 226 D CB 0.176 40.996 40.800 0.033 0.000 0.955 226 D HN 0.464 nan 8.370 nan 0.000 0.465 227 R N 0.480 121.093 120.500 0.189 0.000 2.582 227 R HA 0.489 4.829 4.340 0.000 0.000 0.271 227 R C 0.074 176.553 176.300 0.299 0.000 1.078 227 R CA -0.564 55.667 56.100 0.219 0.000 1.127 227 R CB 0.613 31.041 30.300 0.214 0.000 1.038 227 R HN -0.135 nan 8.270 nan 0.000 0.500 228 A N 2.452 125.354 122.820 0.136 0.000 2.603 228 A HA -0.063 4.257 4.320 0.000 0.000 0.235 228 A C 0.144 177.611 177.584 -0.196 0.000 1.035 228 A CA 0.137 52.185 52.037 0.019 0.000 0.755 228 A CB -0.005 18.980 19.000 -0.026 0.000 0.954 228 A HN 0.802 nan 8.150 nan 0.000 0.511 229 K N 3.946 124.074 120.400 -0.454 0.000 2.436 229 K HA 0.122 4.442 4.320 0.000 0.000 0.282 229 K C -2.028 174.165 176.600 -0.679 0.000 1.044 229 K CA -1.124 54.500 56.287 -1.106 0.000 1.028 229 K CB 0.444 32.509 32.500 -0.725 0.000 0.919 229 K HN 0.465 nan 8.250 nan 0.000 0.474 230 P HA -0.008 nan 4.420 nan 0.000 0.230 230 P C -0.090 177.169 177.300 -0.068 0.000 1.791 230 P CA -0.289 62.642 63.100 -0.281 0.000 1.020 230 P CB -0.259 31.300 31.700 -0.235 0.000 1.977 231 V N -0.546 119.302 119.914 -0.110 0.000 3.264 231 V HA 0.332 4.452 4.120 0.000 0.000 0.304 231 V C 0.604 176.695 176.094 -0.004 0.000 1.086 231 V CA -0.320 61.938 62.300 -0.070 0.000 1.090 231 V CB -0.398 31.370 31.823 -0.091 0.000 1.112 231 V HN 0.145 nan 8.190 nan 0.000 0.472 232 T N 4.310 118.812 114.554 -0.087 0.000 2.871 232 T HA 0.354 4.704 4.350 0.000 0.000 0.296 232 T C -0.004 174.631 174.700 -0.108 0.000 0.998 232 T CA 0.580 62.584 62.100 -0.162 0.000 1.162 232 T CB -0.487 68.284 68.868 -0.161 0.000 0.947 232 T HN 1.062 nan 8.240 nan 0.000 0.536 233 Q N 2.075 121.811 119.800 -0.106 0.000 2.687 233 Q HA 0.577 4.917 4.340 0.000 0.000 0.295 233 Q C -1.348 174.583 176.000 -0.115 0.000 0.920 233 Q CA -1.188 54.565 55.803 -0.083 0.000 0.766 233 Q CB 1.241 29.962 28.738 -0.029 0.000 1.467 233 Q HN 0.693 nan 8.270 nan 0.000 0.415 234 I N -0.878 119.621 120.570 -0.118 0.000 2.412 234 I HA 0.791 4.961 4.170 0.000 0.000 0.296 234 I C -0.901 175.149 176.117 -0.111 0.000 0.987 234 I CA -1.196 60.027 61.300 -0.130 0.000 1.180 234 I CB 1.853 39.761 38.000 -0.153 0.000 1.340 234 I HN 0.381 nan 8.210 nan 0.000 0.455 235 V N 4.631 124.476 119.914 -0.115 0.000 2.487 235 V HA 0.532 4.652 4.120 0.000 0.000 0.298 235 V C 0.007 176.036 176.094 -0.108 0.000 1.028 235 V CA -0.209 62.029 62.300 -0.103 0.000 0.860 235 V CB 1.501 33.262 31.823 -0.104 0.000 0.991 235 V HN 0.938 nan 8.190 nan 0.000 0.427 236 S N 2.369 118.013 115.700 -0.093 0.000 2.599 236 S HA 0.946 5.416 4.470 0.000 0.000 0.294 236 S C -0.354 174.212 174.600 -0.058 0.000 1.094 236 S CA -0.508 57.636 58.200 -0.092 0.000 0.931 236 S CB 2.103 65.242 63.200 -0.101 0.000 1.093 236 S HN 1.162 nan 8.310 nan 0.000 0.488 237 A N 1.288 124.077 122.820 -0.052 0.000 2.449 237 A HA 0.799 5.119 4.320 0.000 0.000 0.302 237 A C -1.091 176.519 177.584 0.043 0.000 1.048 237 A CA -0.602 51.431 52.037 -0.007 0.000 0.708 237 A CB 1.499 20.485 19.000 -0.022 0.000 1.274 237 A HN 0.752 nan 8.150 nan 0.000 0.410 238 E N 0.725 120.986 120.200 0.102 0.000 2.248 238 E HA 0.709 5.059 4.350 0.000 0.000 0.267 238 E C -0.735 176.008 176.600 0.239 0.000 0.877 238 E CA -0.627 55.872 56.400 0.166 0.000 0.759 238 E CB 1.997 31.787 29.700 0.150 0.000 1.182 238 E HN 1.073 nan 8.360 nan 0.000 0.418 239 A N 3.375 126.380 122.820 0.309 0.000 2.413 239 A HA 0.674 4.994 4.320 0.000 0.000 0.307 239 A C -1.903 175.922 177.584 0.401 0.000 1.087 239 A CA -0.662 51.631 52.037 0.427 0.000 0.750 239 A CB 0.746 20.041 19.000 0.492 0.000 1.296 239 A HN 0.619 nan 8.150 nan 0.000 0.423 240 W N 0.658 122.162 121.300 0.340 0.000 2.551 240 W HA 0.558 5.218 4.660 0.000 0.000 0.330 240 W C 0.880 177.354 176.519 -0.075 0.000 1.063 240 W CA 0.161 57.626 57.345 0.200 0.000 1.222 240 W CB 1.572 31.067 29.460 0.059 0.000 1.349 240 W HN 1.049 nan 8.180 nan 0.000 0.536 241 G N 1.999 110.785 108.800 -0.024 0.000 2.630 241 G HA2 0.295 4.255 3.960 0.000 0.000 0.236 241 G HA3 0.295 4.255 3.960 0.000 0.000 0.236 241 G C -0.796 173.750 174.900 -0.589 0.000 1.248 241 G CA -0.474 44.184 45.100 -0.737 0.000 0.844 241 G HN 0.501 nan 8.290 nan 0.000 0.588 242 R N 0.834 120.832 120.500 -0.837 0.000 2.515 242 R HA 0.372 4.713 4.340 0.000 0.000 0.291 242 R C 0.107 176.271 176.300 -0.227 0.000 1.046 242 R CA -0.520 55.377 56.100 -0.339 0.000 0.914 242 R CB 1.136 31.355 30.300 -0.135 0.000 1.191 242 R HN 0.579 nan 8.270 nan 0.000 0.435 243 S N 0.000 115.630 115.700 -0.117 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 243 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517