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 1uas_1_A DATA FIRST_RESID 1 DATA SEQUENCE FENGLGRTPQ MGWNSWNHFY cGINEQIIRE TADALVNTGL AKLGYQYVNI DATA SEQUENCE DDcWAEYSRD SQGNFVPNRQ TFPSGIKALA DYVHAKGLKL GIYSDAGSQT DATA SEQUENCE cSNKMPGSLD HEEQDVKTFA SWGVDYLKYD NcNDAGRSVM ERYTRMSNAM DATA SEQUENCE KTYGKNIFFS LCEWGKENPA TWAGRMGNSW RTTGDIADNW GSMTSRADEN DATA SEQUENCE DQWAAYAGPG GWNDPDMLEV GNGGMSEAEY RSHFSIWALA KAPLLIGCDV DATA SEQUENCE RSMSQQTKNI LSNSEVIAVN QDSLGVQGKK VQSDNGLEVW AGPLSNNRKA DATA SEQUENCE VVLWNRQSYQ ATITAHWSNI GLAGSVAVTA RDLWAHSSFA AQGQISASVA DATA SEQUENCE PHDCKMYVLT PN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.763 175.800 -0.062 0.000 0.967 1 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 1 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 2 E N 4.293 124.308 120.200 -0.309 0.000 2.122 2 E HA 0.186 4.516 4.350 -0.033 0.000 0.288 2 E C 0.291 176.688 176.600 -0.339 0.000 1.260 2 E CA -0.015 56.235 56.400 -0.250 0.000 1.344 2 E CB -0.129 29.459 29.700 -0.186 0.000 1.337 2 E HN 0.553 nan 8.360 nan 0.000 0.484 3 N N -0.250 118.283 118.700 -0.279 0.000 2.200 3 N HA 0.061 4.781 4.740 -0.033 0.000 0.224 3 N C 1.116 176.597 175.510 -0.048 0.000 1.179 3 N CA 0.174 53.104 53.050 -0.200 0.000 0.877 3 N CB 0.751 39.134 38.487 -0.173 0.000 1.072 3 N HN 0.290 nan 8.380 nan 0.000 0.519 4 G N 0.371 109.155 108.800 -0.026 0.000 2.189 4 G HA2 -0.276 3.664 3.960 -0.033 0.000 0.267 4 G HA3 -0.276 3.664 3.960 -0.033 0.000 0.267 4 G C -0.289 174.665 174.900 0.089 0.000 0.975 4 G CA 0.774 45.890 45.100 0.027 0.000 0.644 4 G HN 0.361 nan 8.290 nan 0.000 0.537 5 L N -0.707 120.581 121.223 0.109 0.000 2.332 5 L HA 0.652 4.971 4.340 -0.033 0.000 0.269 5 L C 1.674 178.676 176.870 0.221 0.000 1.016 5 L CA -0.303 54.661 54.840 0.207 0.000 0.809 5 L CB 1.451 43.649 42.059 0.232 0.000 1.280 5 L HN 0.886 nan 8.230 nan 0.000 0.447 6 G N 0.885 109.950 108.800 0.441 0.000 2.305 6 G HA2 -0.260 3.680 3.960 -0.033 0.000 0.287 6 G HA3 -0.260 3.680 3.960 -0.033 0.000 0.287 6 G C 0.983 176.204 174.900 0.535 0.000 1.036 6 G CA 0.026 45.487 45.100 0.603 0.000 0.887 6 G HN 0.588 nan 8.290 nan 0.000 0.505 7 R N -0.175 120.551 120.500 0.376 0.000 2.189 7 R HA 0.023 4.343 4.340 -0.033 0.000 0.223 7 R C 1.709 178.310 176.300 0.501 0.000 1.092 7 R CA 1.650 57.943 56.100 0.322 0.000 0.989 7 R CB -0.800 29.619 30.300 0.199 0.000 0.876 7 R HN 0.911 nan 8.270 nan 0.000 0.457 8 T N -2.702 112.122 114.554 0.450 0.000 2.901 8 T HA 0.549 4.879 4.350 -0.033 0.000 0.293 8 T C -2.979 171.712 174.700 -0.015 0.000 1.084 8 T CA -2.594 59.627 62.100 0.202 0.000 1.008 8 T CB 2.907 71.791 68.868 0.027 0.000 1.170 8 T HN -0.276 nan 8.240 nan 0.000 0.509 9 P HA 0.078 nan 4.420 nan 0.000 0.267 9 P C -0.052 177.143 177.300 -0.175 0.000 1.200 9 P CA -0.237 62.394 63.100 -0.782 0.000 0.772 9 P CB 0.327 31.497 31.700 -0.882 0.000 0.855 10 Q N 3.626 123.413 119.800 -0.021 0.000 2.364 10 Q HA 0.199 4.519 4.340 -0.033 0.000 0.267 10 Q C -0.778 175.237 176.000 0.025 0.000 0.999 10 Q CA 0.622 56.442 55.803 0.028 0.000 0.886 10 Q CB 0.412 28.964 28.738 -0.310 0.000 1.243 10 Q HN 0.459 nan 8.270 nan 0.000 0.415 11 M N 1.474 121.146 119.600 0.119 0.000 2.395 11 M HA 0.725 5.184 4.480 -0.033 0.000 0.307 11 M C -0.105 176.340 176.300 0.242 0.000 1.091 11 M CA -0.382 54.961 55.300 0.073 0.000 0.919 11 M CB 2.643 35.129 32.600 -0.190 0.000 1.662 11 M HN 1.034 nan 8.290 nan 0.000 0.440 12 G N 1.604 110.629 108.800 0.375 0.000 2.498 12 G HA2 0.343 4.283 3.960 -0.033 0.000 0.181 12 G HA3 0.343 4.283 3.960 -0.033 0.000 0.181 12 G C -2.887 172.240 174.900 0.378 0.000 1.169 12 G CA -0.583 44.740 45.100 0.372 0.000 0.992 12 G HN 0.739 nan 8.290 nan 0.000 0.490 13 W N 1.213 122.542 121.300 0.048 0.000 3.167 13 W HA 0.727 5.366 4.660 -0.035 0.000 0.324 13 W C -1.726 174.788 176.519 -0.009 0.000 1.230 13 W CA -0.695 56.654 57.345 0.008 0.000 1.184 13 W CB 1.921 31.373 29.460 -0.013 0.000 1.414 13 W HN 0.628 nan 8.180 nan 0.000 0.551 14 N N 1.999 120.191 118.700 -0.846 0.000 2.260 14 N HA 0.130 4.850 4.740 -0.033 0.000 0.293 14 N C 0.448 175.146 175.510 -1.354 0.000 1.058 14 N CA 0.267 52.828 53.050 -0.816 0.000 0.824 14 N CB 2.394 40.685 38.487 -0.327 0.000 1.551 14 N HN 0.534 nan 8.380 nan 0.000 0.475 15 S N 2.676 117.722 115.700 -1.090 0.000 2.474 15 S HA -0.071 4.379 4.470 -0.033 0.000 0.235 15 S C 1.587 176.137 174.600 -0.083 0.000 0.997 15 S CA -0.040 57.818 58.200 -0.569 0.000 0.949 15 S CB -0.349 62.792 63.200 -0.098 0.000 0.766 15 S HN 0.738 nan 8.310 nan 0.000 0.517 16 W N 2.827 123.948 121.300 -0.298 0.000 2.380 16 W HA -0.139 4.500 4.660 -0.035 0.000 0.317 16 W C 1.508 177.732 176.519 -0.492 0.000 1.196 16 W CA 1.431 58.604 57.345 -0.287 0.000 1.307 16 W CB -0.643 28.681 29.460 -0.227 0.000 1.157 16 W HN 0.316 nan 8.180 nan 0.000 0.483 17 N N -0.463 118.016 118.700 -0.368 0.000 2.192 17 N HA -0.236 4.484 4.740 -0.033 0.000 0.188 17 N C 1.374 176.510 175.510 -0.622 0.000 1.013 17 N CA 2.186 54.952 53.050 -0.472 0.000 0.863 17 N CB -0.747 37.644 38.487 -0.160 0.000 0.990 17 N HN 0.417 nan 8.380 nan 0.000 0.430 18 H N -1.873 116.852 119.070 -0.575 0.000 2.481 18 H HA 0.254 4.790 4.556 -0.034 0.000 0.291 18 H C 1.027 176.000 175.328 -0.592 0.000 1.009 18 H CA 0.544 56.266 56.048 -0.544 0.000 1.282 18 H CB -0.001 29.438 29.762 -0.540 0.000 1.457 18 H HN 0.048 nan 8.280 nan 0.000 0.525 19 F N -0.764 119.010 119.950 -0.293 0.000 2.714 19 F HA 0.147 4.655 4.527 -0.032 0.000 0.294 19 F C 0.415 176.101 175.800 -0.190 0.000 1.120 19 F CA 0.165 58.068 58.000 -0.162 0.000 1.398 19 F CB -0.108 38.913 39.000 0.035 0.000 1.120 19 F HN 0.039 nan 8.300 nan 0.000 0.589 20 Y N -1.622 118.390 120.300 -0.480 0.000 2.875 20 Y HA -0.517 4.014 4.550 -0.032 0.000 0.467 20 Y C 2.199 177.908 175.900 -0.318 0.000 1.183 20 Y CA 0.609 58.062 58.100 -1.078 0.000 2.568 20 Y CB -1.859 36.059 38.460 -0.902 0.000 1.216 20 Y HN 0.079 nan 8.280 nan 0.000 0.629 21 c N 1.942 120.598 118.600 0.095 0.000 2.562 21 c HA 0.326 4.876 4.570 -0.033 0.000 0.266 21 c C 1.698 175.914 174.090 0.209 0.000 1.382 21 c CA 0.583 57.074 56.329 0.269 0.000 1.742 21 c CB -2.045 40.625 42.510 0.267 0.000 1.812 21 c HN 0.676 nan 8.230 nan 0.000 0.559 22 G N 1.538 110.443 108.800 0.176 0.000 3.209 22 G HA2 0.458 4.398 3.960 -0.033 0.000 0.274 22 G HA3 0.458 4.398 3.960 -0.033 0.000 0.274 22 G C -0.582 174.450 174.900 0.219 0.000 0.850 22 G CA 0.062 45.267 45.100 0.175 0.000 1.907 22 G HN 0.394 nan 8.290 nan 0.000 0.591 23 I N 1.000 121.694 120.570 0.208 0.000 2.740 23 I HA 0.693 4.843 4.170 -0.033 0.000 0.303 23 I C -0.910 175.269 176.117 0.104 0.000 1.044 23 I CA -1.232 60.163 61.300 0.157 0.000 1.064 23 I CB 2.413 40.566 38.000 0.255 0.000 1.249 23 I HN 0.480 nan 8.210 nan 0.000 0.433 24 N N 2.363 120.969 118.700 -0.158 0.000 2.825 24 N HA 0.271 4.991 4.740 -0.033 0.000 0.253 24 N C -0.292 174.678 175.510 -0.899 0.000 1.426 24 N CA -0.336 52.338 53.050 -0.626 0.000 0.851 24 N CB 0.512 38.787 38.487 -0.354 0.000 1.470 24 N HN 0.588 nan 8.380 nan 0.000 0.517 25 E N -1.057 118.397 120.200 -1.243 0.000 2.204 25 E HA -0.299 4.031 4.350 -0.033 0.000 0.195 25 E C 1.162 177.514 176.600 -0.413 0.000 0.990 25 E CA 1.104 57.068 56.400 -0.727 0.000 0.821 25 E CB -0.071 29.312 29.700 -0.527 0.000 0.750 25 E HN 0.619 nan 8.360 nan 0.000 0.477 26 Q N 1.471 121.053 119.800 -0.363 0.000 2.046 26 Q HA -0.094 4.226 4.340 -0.033 0.000 0.200 26 Q C 2.075 177.922 176.000 -0.255 0.000 0.975 26 Q CA 1.706 57.346 55.803 -0.272 0.000 0.836 26 Q CB -0.211 28.405 28.738 -0.203 0.000 0.896 26 Q HN 0.484 nan 8.270 nan 0.000 0.428 27 I N -0.004 120.410 120.570 -0.261 0.000 2.226 27 I HA -0.255 3.895 4.170 -0.033 0.000 0.245 27 I C 1.761 177.690 176.117 -0.314 0.000 1.100 27 I CA 0.636 61.769 61.300 -0.280 0.000 1.374 27 I CB -0.348 37.425 38.000 -0.377 0.000 1.057 27 I HN 0.271 nan 8.210 nan 0.000 0.413 28 I N 0.695 121.112 120.570 -0.254 0.000 2.179 28 I HA -0.237 3.913 4.170 -0.033 0.000 0.242 28 I C 2.656 178.636 176.117 -0.229 0.000 1.088 28 I CA 1.593 62.773 61.300 -0.200 0.000 1.357 28 I CB -1.299 36.691 38.000 -0.018 0.000 1.051 28 I HN 0.266 nan 8.210 nan 0.000 0.409 29 R N 0.667 121.004 120.500 -0.272 0.000 2.073 29 R HA -0.169 4.151 4.340 -0.033 0.000 0.234 29 R C 2.155 178.365 176.300 -0.150 0.000 1.134 29 R CA 1.360 57.261 56.100 -0.332 0.000 0.952 29 R CB -0.270 29.611 30.300 -0.699 0.000 0.850 29 R HN 0.487 nan 8.270 nan 0.000 0.433 30 E N -0.372 119.712 120.200 -0.194 0.000 2.153 30 E HA -0.126 4.204 4.350 -0.033 0.000 0.194 30 E C 1.852 178.334 176.600 -0.197 0.000 0.988 30 E CA 1.424 57.735 56.400 -0.148 0.000 0.811 30 E CB 0.013 29.628 29.700 -0.142 0.000 0.746 30 E HN 0.289 nan 8.360 nan 0.000 0.466 31 T N 0.760 115.116 114.554 -0.329 0.000 2.821 31 T HA -0.129 4.201 4.350 -0.033 0.000 0.267 31 T C 1.961 176.428 174.700 -0.388 0.000 1.046 31 T CA 1.108 62.892 62.100 -0.526 0.000 1.139 31 T CB -0.149 68.079 68.868 -1.066 0.000 0.871 31 T HN 0.240 nan 8.240 nan 0.000 0.454 32 A N 2.059 124.737 122.820 -0.237 0.000 1.877 32 A HA -0.155 4.145 4.320 -0.033 0.000 0.216 32 A C 2.097 179.636 177.584 -0.076 0.000 1.186 32 A CA 1.788 53.761 52.037 -0.106 0.000 0.620 32 A CB -0.695 18.332 19.000 0.045 0.000 0.822 32 A HN 0.345 nan 8.150 nan 0.000 0.443 33 D N 0.225 120.607 120.400 -0.030 0.000 2.104 33 D HA -0.098 4.522 4.640 -0.033 0.000 0.194 33 D C 2.216 178.470 176.300 -0.077 0.000 0.994 33 D CA 1.679 55.659 54.000 -0.033 0.000 0.830 33 D CB -0.531 40.268 40.800 -0.001 0.000 0.959 33 D HN 0.433 nan 8.370 nan 0.000 0.452 34 A N 0.663 123.412 122.820 -0.118 0.000 1.902 34 A HA -0.120 4.180 4.320 -0.033 0.000 0.217 34 A C 2.406 179.911 177.584 -0.130 0.000 1.181 34 A CA 0.899 52.858 52.037 -0.130 0.000 0.623 34 A CB -0.824 18.073 19.000 -0.171 0.000 0.818 34 A HN 0.213 nan 8.150 nan 0.000 0.443 35 L N -0.543 120.588 121.223 -0.154 0.000 2.079 35 L HA -0.191 4.129 4.340 -0.033 0.000 0.210 35 L C 2.507 179.339 176.870 -0.064 0.000 1.081 35 L CA 1.157 55.929 54.840 -0.114 0.000 0.752 35 L CB -0.526 41.472 42.059 -0.101 0.000 0.896 35 L HN 0.276 nan 8.230 nan 0.000 0.433 36 V N -0.295 119.581 119.914 -0.064 0.000 2.283 36 V HA -0.202 3.897 4.120 -0.033 0.000 0.243 36 V C 2.123 178.189 176.094 -0.046 0.000 1.039 36 V CA 1.687 63.958 62.300 -0.048 0.000 1.016 36 V CB -0.605 31.184 31.823 -0.056 0.000 0.650 36 V HN 0.464 nan 8.190 nan 0.000 0.449 37 N N 0.887 119.555 118.700 -0.054 0.000 2.223 37 N HA -0.135 4.585 4.740 -0.033 0.000 0.185 37 N C 1.884 177.366 175.510 -0.047 0.000 1.016 37 N CA 1.955 54.976 53.050 -0.048 0.000 0.863 37 N CB -0.518 37.939 38.487 -0.050 0.000 0.983 37 N HN 0.715 nan 8.380 nan 0.000 0.429 38 T N -3.646 110.874 114.554 -0.057 0.000 3.113 38 T HA 0.276 4.606 4.350 -0.033 0.000 0.256 38 T C 1.431 176.107 174.700 -0.040 0.000 1.131 38 T CA 0.715 62.781 62.100 -0.057 0.000 1.074 38 T CB 0.142 68.961 68.868 -0.082 0.000 0.944 38 T HN 0.293 nan 8.240 nan 0.000 0.516 39 G N 1.159 109.942 108.800 -0.027 0.000 2.176 39 G HA2 -0.281 3.659 3.960 -0.033 0.000 0.253 39 G HA3 -0.281 3.659 3.960 -0.033 0.000 0.253 39 G C 0.756 175.673 174.900 0.028 0.000 0.979 39 G CA 0.354 45.451 45.100 -0.006 0.000 0.641 39 G HN 0.535 nan 8.290 nan 0.000 0.530 40 L N 0.180 121.419 121.223 0.027 0.000 2.083 40 L HA 0.035 4.355 4.340 -0.033 0.000 0.209 40 L C 3.315 180.313 176.870 0.214 0.000 1.083 40 L CA 1.856 56.771 54.840 0.124 0.000 0.752 40 L CB -0.664 41.370 42.059 -0.041 0.000 0.899 40 L HN 0.429 nan 8.230 nan 0.000 0.433 41 A N 0.245 123.123 122.820 0.096 0.000 1.908 41 A HA -0.281 4.018 4.320 -0.033 0.000 0.218 41 A C 2.388 179.999 177.584 0.045 0.000 1.181 41 A CA 2.094 54.174 52.037 0.072 0.000 0.627 41 A CB -0.498 18.510 19.000 0.013 0.000 0.818 41 A HN 0.348 nan 8.150 nan 0.000 0.445 42 K N -0.291 120.127 120.400 0.030 0.000 2.209 42 K HA -0.026 4.274 4.320 -0.033 0.000 0.204 42 K C 1.517 178.122 176.600 0.009 0.000 1.048 42 K CA 1.116 57.408 56.287 0.009 0.000 0.940 42 K CB -0.273 32.228 32.500 0.002 0.000 0.729 42 K HN 0.515 nan 8.250 nan 0.000 0.451 43 L N -0.969 120.279 121.223 0.042 0.000 2.478 43 L HA 0.077 4.397 4.340 -0.033 0.000 0.223 43 L C 1.380 178.194 176.870 -0.093 0.000 1.140 43 L CA 0.750 55.598 54.840 0.014 0.000 0.842 43 L CB 0.188 42.311 42.059 0.107 0.000 0.953 43 L HN 0.614 nan 8.230 nan 0.000 0.452 44 G N -1.909 106.840 108.800 -0.086 0.000 2.367 44 G HA2 -0.240 3.700 3.960 -0.033 0.000 0.181 44 G HA3 -0.240 3.700 3.960 -0.033 0.000 0.181 44 G C -0.100 174.694 174.900 -0.177 0.000 1.000 44 G CA -0.691 44.307 45.100 -0.169 0.000 0.693 44 G HN 0.155 nan 8.290 nan 0.000 0.480 45 Y N 2.743 123.049 120.300 0.010 0.000 2.644 45 Y HA 0.338 4.867 4.550 -0.035 0.000 0.354 45 Y C 1.935 177.831 175.900 -0.006 0.000 1.166 45 Y CA 0.963 59.080 58.100 0.028 0.000 1.591 45 Y CB 0.366 38.853 38.460 0.045 0.000 1.346 45 Y HN 0.548 nan 8.280 nan 0.000 0.497 46 Q N 0.256 120.083 119.800 0.046 0.000 2.396 46 Q HA 0.078 4.398 4.340 -0.033 0.000 0.220 46 Q C -0.635 175.301 176.000 -0.107 0.000 0.900 46 Q CA 0.137 55.891 55.803 -0.083 0.000 0.925 46 Q CB 0.141 28.736 28.738 -0.239 0.000 1.065 46 Q HN 0.459 nan 8.270 nan 0.000 0.535 47 Y N 1.754 122.078 120.300 0.041 0.000 2.436 47 Y HA 0.292 4.829 4.550 -0.021 0.000 0.343 47 Y C -0.417 175.500 175.900 0.027 0.000 1.008 47 Y CA -0.798 57.289 58.100 -0.022 0.000 1.241 47 Y CB 1.348 39.685 38.460 -0.206 0.000 1.153 47 Y HN -0.134 nan 8.280 nan 0.000 0.521 48 V N 5.393 125.429 119.914 0.203 0.000 2.304 48 V HA 0.213 4.313 4.120 -0.033 0.000 0.262 48 V C -0.470 175.757 176.094 0.222 0.000 1.061 48 V CA -0.845 61.601 62.300 0.244 0.000 0.872 48 V CB -0.167 31.724 31.823 0.112 0.000 1.077 48 V HN 0.648 nan 8.190 nan 0.000 0.480 49 N N 4.918 123.744 118.700 0.211 0.000 2.422 49 N HA 0.516 5.236 4.740 -0.033 0.000 0.266 49 N C -0.386 175.160 175.510 0.061 0.000 1.007 49 N CA -0.352 52.705 53.050 0.012 0.000 0.941 49 N CB 1.947 40.282 38.487 -0.253 0.000 1.115 49 N HN 0.495 nan 8.380 nan 0.000 0.492 50 I N 1.064 121.657 120.570 0.038 0.000 2.395 50 I HA 0.099 4.249 4.170 -0.033 0.000 0.289 50 I C 1.004 177.145 176.117 0.041 0.000 1.023 50 I CA -0.220 61.111 61.300 0.051 0.000 1.350 50 I CB 0.824 38.774 38.000 -0.083 0.000 1.409 50 I HN 0.444 nan 8.210 nan 0.000 0.507 51 D N 3.562 123.995 120.400 0.056 0.000 2.390 51 D HA 0.090 4.710 4.640 -0.033 0.000 0.279 51 D C -0.138 176.052 176.300 -0.183 0.000 1.193 51 D CA -0.259 53.694 54.000 -0.080 0.000 1.112 51 D CB 0.509 41.276 40.800 -0.056 0.000 1.182 51 D HN 0.456 nan 8.370 nan 0.000 0.569 52 D N -1.046 118.965 120.400 -0.649 0.000 2.378 52 D HA 0.055 4.675 4.640 -0.033 0.000 0.238 52 D C -0.095 176.256 176.300 0.086 0.000 1.180 52 D CA 0.101 53.831 54.000 -0.449 0.000 0.895 52 D CB 0.465 40.940 40.800 -0.542 0.000 1.192 52 D HN 0.556 nan 8.370 nan 0.000 0.438 53 c N 1.904 120.543 118.600 0.066 0.000 4.584 53 c HA -0.112 4.438 4.570 -0.033 0.000 0.288 53 c C 1.443 175.600 174.090 0.112 0.000 1.284 53 c CA 0.095 56.481 56.329 0.095 0.000 2.038 53 c CB -2.349 40.289 42.510 0.213 0.000 1.246 53 c HN 0.774 nan 8.230 nan 0.000 0.765 54 W N -0.397 120.873 121.300 -0.050 0.000 3.013 54 W HA 0.611 5.255 4.660 -0.026 0.000 0.280 54 W C 0.610 176.980 176.519 -0.249 0.000 1.249 54 W CA 0.721 57.849 57.345 -0.362 0.000 1.577 54 W CB -0.598 28.416 29.460 -0.744 0.000 1.057 54 W HN 0.612 nan 8.180 nan 0.000 0.613 55 A N 1.674 123.976 122.820 -0.864 0.000 2.309 55 A HA 0.484 4.784 4.320 -0.033 0.000 0.317 55 A C 0.020 177.481 177.584 -0.205 0.000 1.134 55 A CA -0.627 51.006 52.037 -0.674 0.000 0.866 55 A CB 1.160 19.375 19.000 -1.308 0.000 1.329 55 A HN -0.003 nan 8.150 nan 0.000 0.477 56 E N -0.605 119.567 120.200 -0.047 0.000 2.392 56 E HA 0.047 4.377 4.350 -0.033 0.000 0.259 56 E C 0.262 176.905 176.600 0.072 0.000 1.108 56 E CA 0.055 56.493 56.400 0.064 0.000 0.916 56 E CB 0.415 30.178 29.700 0.104 0.000 0.989 56 E HN 0.677 nan 8.360 nan 0.000 0.432 57 Y N 1.387 121.690 120.300 0.005 0.000 2.207 57 Y HA -0.179 4.351 4.550 -0.033 0.000 0.287 57 Y C 0.580 176.483 175.900 0.005 0.000 1.156 57 Y CA 1.302 59.406 58.100 0.007 0.000 1.182 57 Y CB 0.501 38.970 38.460 0.015 0.000 0.979 57 Y HN 0.190 nan 8.280 nan 0.000 0.521 58 S N -0.040 115.742 115.700 0.137 0.000 2.607 58 S HA 0.533 4.982 4.470 -0.033 0.000 0.303 58 S C -0.616 173.992 174.600 0.013 0.000 1.086 58 S CA -0.962 57.264 58.200 0.044 0.000 0.995 58 S CB 1.979 65.252 63.200 0.121 0.000 1.084 58 S HN 0.152 nan 8.310 nan 0.000 0.507 59 R N 1.010 121.473 120.500 -0.060 0.000 2.649 59 R HA 0.293 4.612 4.340 -0.033 0.000 0.270 59 R C -0.123 176.175 176.300 -0.004 0.000 1.105 59 R CA -0.604 55.453 56.100 -0.071 0.000 1.193 59 R CB 0.218 30.390 30.300 -0.212 0.000 1.120 59 R HN 0.700 nan 8.270 nan 0.000 0.561 60 D N -0.754 119.659 120.400 0.022 0.000 2.447 60 D HA -0.040 4.580 4.640 -0.033 0.000 0.265 60 D C 0.745 177.057 176.300 0.020 0.000 1.250 60 D CA -0.411 53.613 54.000 0.041 0.000 1.046 60 D CB 0.248 41.090 40.800 0.070 0.000 1.095 60 D HN 0.412 nan 8.370 nan 0.000 0.555 61 S N -1.453 114.263 115.700 0.028 0.000 2.469 61 S HA -0.228 4.222 4.470 -0.033 0.000 0.238 61 S C 1.326 175.933 174.600 0.012 0.000 0.998 61 S CA 0.871 59.083 58.200 0.019 0.000 0.957 61 S CB -0.622 62.592 63.200 0.023 0.000 0.764 61 S HN 0.571 nan 8.310 nan 0.000 0.514 62 Q N 0.382 120.190 119.800 0.013 0.000 2.360 62 Q HA 0.321 4.641 4.340 -0.033 0.000 0.202 62 Q C 1.182 177.176 176.000 -0.010 0.000 0.915 62 Q CA 0.214 56.019 55.803 0.003 0.000 0.943 62 Q CB 0.274 29.017 28.738 0.009 0.000 1.064 62 Q HN 0.771 nan 8.270 nan 0.000 0.511 63 G N 1.471 110.261 108.800 -0.016 0.000 2.136 63 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.242 63 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.242 63 G C -0.317 174.515 174.900 -0.113 0.000 0.989 63 G CA 0.069 45.146 45.100 -0.038 0.000 0.682 63 G HN 0.379 nan 8.290 nan 0.000 0.522 64 N N -0.767 117.888 118.700 -0.075 0.000 2.492 64 N HA 0.650 5.370 4.740 -0.033 0.000 0.289 64 N C -0.093 175.423 175.510 0.010 0.000 1.133 64 N CA -0.845 52.164 53.050 -0.068 0.000 0.961 64 N CB 0.662 39.163 38.487 0.023 0.000 1.186 64 N HN 0.012 nan 8.380 nan 0.000 0.493 65 F N 0.836 120.819 119.950 0.054 0.000 2.545 65 F HA 0.137 4.644 4.527 -0.033 0.000 0.348 65 F C 0.411 176.408 175.800 0.330 0.000 1.163 65 F CA -0.184 57.926 58.000 0.183 0.000 1.331 65 F CB 0.517 39.779 39.000 0.437 0.000 1.138 65 F HN 0.025 nan 8.300 nan 0.000 0.602 66 V N 4.598 124.802 119.914 0.484 0.000 2.483 66 V HA 0.305 4.405 4.120 -0.033 0.000 0.297 66 V C -2.293 173.984 176.094 0.305 0.000 1.027 66 V CA -2.165 60.353 62.300 0.364 0.000 0.855 66 V CB 1.769 33.722 31.823 0.217 0.000 0.995 66 V HN 0.520 nan 8.190 nan 0.000 0.424 67 P HA 0.000 nan 4.420 nan 0.000 0.265 67 P C 0.032 177.460 177.300 0.212 0.000 1.193 67 P CA 0.028 63.293 63.100 0.275 0.000 0.765 67 P CB 0.311 32.082 31.700 0.119 0.000 0.823 68 N N 3.342 122.172 118.700 0.216 0.000 2.315 68 N HA -0.107 4.612 4.740 -0.033 0.000 0.270 68 N C 1.017 176.654 175.510 0.210 0.000 1.329 68 N CA 0.491 53.666 53.050 0.209 0.000 0.860 68 N CB 0.361 39.010 38.487 0.270 0.000 1.095 68 N HN 0.280 nan 8.380 nan 0.000 0.487 69 R N 2.131 122.717 120.500 0.143 0.000 2.241 69 R HA -0.098 4.222 4.340 -0.033 0.000 0.224 69 R C 1.228 177.580 176.300 0.088 0.000 1.101 69 R CA 0.934 57.099 56.100 0.108 0.000 0.995 69 R CB 0.215 30.566 30.300 0.085 0.000 0.870 69 R HN 0.632 nan 8.270 nan 0.000 0.463 70 Q N -0.712 119.146 119.800 0.097 0.000 2.200 70 Q HA -0.004 4.316 4.340 -0.033 0.000 0.197 70 Q C 2.080 178.105 176.000 0.043 0.000 0.953 70 Q CA 1.847 57.688 55.803 0.063 0.000 0.851 70 Q CB -0.082 28.694 28.738 0.064 0.000 0.938 70 Q HN 0.394 nan 8.270 nan 0.000 0.488 71 T N -2.943 111.665 114.554 0.091 0.000 3.037 71 T HA 0.167 4.497 4.350 -0.033 0.000 0.252 71 T C 0.567 175.121 174.700 -0.243 0.000 1.073 71 T CA 0.114 62.202 62.100 -0.020 0.000 1.091 71 T CB 0.008 68.933 68.868 0.096 0.000 0.935 71 T HN -0.003 nan 8.240 nan 0.000 0.488 72 F N 2.094 122.068 119.950 0.040 0.000 2.623 72 F HA 0.400 4.905 4.527 -0.036 0.000 0.361 72 F C -1.772 174.029 175.800 0.002 0.000 1.469 72 F CA -2.543 55.470 58.000 0.021 0.000 1.126 72 F CB 1.602 40.644 39.000 0.071 0.000 1.221 72 F HN -0.027 nan 8.300 nan 0.000 0.536 73 P HA -0.144 nan 4.420 nan 0.000 0.219 73 P C 1.222 178.539 177.300 0.029 0.000 1.146 73 P CA 1.292 64.422 63.100 0.050 0.000 0.808 73 P CB 0.361 32.068 31.700 0.011 0.000 0.779 74 S N -1.062 114.641 115.700 0.005 0.000 2.527 74 S HA 0.319 4.769 4.470 -0.033 0.000 0.222 74 S C 1.184 175.768 174.600 -0.028 0.000 0.985 74 S CA 0.672 58.862 58.200 -0.017 0.000 0.921 74 S CB -0.639 62.532 63.200 -0.049 0.000 0.772 74 S HN 0.578 nan 8.310 nan 0.000 0.529 75 G N 1.221 110.013 108.800 -0.013 0.000 2.730 75 G HA2 -0.151 3.789 3.960 -0.033 0.000 0.686 75 G HA3 -0.151 3.789 3.960 -0.033 0.000 0.686 75 G C 0.161 174.924 174.900 -0.229 0.000 1.343 75 G CA -0.543 44.476 45.100 -0.135 0.000 0.826 75 G HN 0.092 nan 8.290 nan 0.000 0.582 76 I N 0.616 120.850 120.570 -0.560 0.000 2.406 76 I HA -0.045 4.105 4.170 -0.033 0.000 0.249 76 I C 2.707 178.589 176.117 -0.392 0.000 1.122 76 I CA 2.056 63.022 61.300 -0.557 0.000 1.431 76 I CB -0.877 36.577 38.000 -0.910 0.000 1.087 76 I HN 0.699 nan 8.210 nan 0.000 0.424 77 K N 2.333 122.440 120.400 -0.488 0.000 2.032 77 K HA -0.117 4.183 4.320 -0.033 0.000 0.209 77 K C 2.100 178.660 176.600 -0.066 0.000 1.048 77 K CA 2.066 58.271 56.287 -0.137 0.000 0.927 77 K CB -0.526 31.952 32.500 -0.037 0.000 0.712 77 K HN 0.189 nan 8.250 nan 0.000 0.441 78 A N 0.478 123.249 122.820 -0.082 0.000 1.933 78 A HA -0.094 4.206 4.320 -0.033 0.000 0.218 78 A C 2.139 179.715 177.584 -0.014 0.000 1.175 78 A CA 1.602 53.623 52.037 -0.026 0.000 0.628 78 A CB -0.704 18.278 19.000 -0.030 0.000 0.814 78 A HN 0.373 nan 8.150 nan 0.000 0.444 79 L N -0.381 120.809 121.223 -0.054 0.000 2.093 79 L HA 0.003 4.323 4.340 -0.033 0.000 0.208 79 L C 2.663 179.506 176.870 -0.045 0.000 1.085 79 L CA 1.981 56.799 54.840 -0.036 0.000 0.755 79 L CB -0.822 41.221 42.059 -0.027 0.000 0.904 79 L HN 0.341 nan 8.230 nan 0.000 0.435 80 A N -0.921 121.824 122.820 -0.125 0.000 1.898 80 A HA -0.191 4.109 4.320 -0.033 0.000 0.216 80 A C 1.974 179.296 177.584 -0.435 0.000 1.181 80 A CA 1.738 53.584 52.037 -0.319 0.000 0.620 80 A CB -0.710 18.155 19.000 -0.225 0.000 0.819 80 A HN 0.492 nan 8.150 nan 0.000 0.442 81 D N -1.583 118.743 120.400 -0.122 0.000 2.117 81 D HA -0.161 4.459 4.640 -0.033 0.000 0.197 81 D C 1.661 177.978 176.300 0.028 0.000 0.987 81 D CA 1.505 55.511 54.000 0.010 0.000 0.829 81 D CB -0.472 40.367 40.800 0.066 0.000 0.961 81 D HN 0.609 nan 8.370 nan 0.000 0.460 82 Y N 1.594 121.848 120.300 -0.077 0.000 2.097 82 Y HA -0.250 4.286 4.550 -0.024 0.000 0.282 82 Y C 2.294 178.160 175.900 -0.057 0.000 1.152 82 Y CA 1.343 59.409 58.100 -0.058 0.000 1.136 82 Y CB -0.325 38.093 38.460 -0.069 0.000 0.975 82 Y HN -0.208 nan 8.280 nan 0.000 0.498 83 V N 0.041 119.994 119.914 0.065 0.000 2.343 83 V HA -0.347 3.752 4.120 -0.033 0.000 0.247 83 V C 2.067 178.167 176.094 0.009 0.000 1.051 83 V CA 2.441 64.743 62.300 0.003 0.000 1.036 83 V CB -0.903 30.918 31.823 -0.002 0.000 0.654 83 V HN 0.547 nan 8.190 nan 0.000 0.451 84 H N -0.033 119.033 119.070 -0.007 0.000 2.387 84 H HA -0.084 4.472 4.556 0.001 0.000 0.299 84 H C 2.292 177.585 175.328 -0.058 0.000 1.090 84 H CA 0.992 57.029 56.048 -0.018 0.000 1.332 84 H CB -0.039 29.731 29.762 0.013 0.000 1.386 84 H HN 0.478 nan 8.280 nan 0.000 0.516 85 A N 1.018 123.853 122.820 0.025 0.000 2.067 85 A HA -0.113 4.187 4.320 -0.033 0.000 0.219 85 A C 1.826 179.342 177.584 -0.113 0.000 1.158 85 A CA 1.068 53.066 52.037 -0.065 0.000 0.661 85 A CB 0.017 18.935 19.000 -0.137 0.000 0.801 85 A HN 0.159 nan 8.150 nan 0.000 0.452 86 K N -1.096 119.221 120.400 -0.138 0.000 2.444 86 K HA 0.163 4.463 4.320 -0.033 0.000 0.193 86 K C 1.054 177.614 176.600 -0.066 0.000 1.024 86 K CA 0.684 56.892 56.287 -0.132 0.000 1.077 86 K CB -0.167 32.235 32.500 -0.163 0.000 0.833 86 K HN 0.752 nan 8.250 nan 0.000 0.517 87 G N 1.486 110.266 108.800 -0.033 0.000 2.136 87 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.242 87 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.242 87 G C 0.049 174.939 174.900 -0.017 0.000 0.989 87 G CA 0.185 45.271 45.100 -0.024 0.000 0.682 87 G HN 0.215 nan 8.290 nan 0.000 0.522 88 L N -1.355 119.877 121.223 0.014 0.000 2.299 88 L HA 0.784 5.103 4.340 -0.033 0.000 0.268 88 L C 0.606 177.536 176.870 0.099 0.000 1.012 88 L CA -1.237 53.611 54.840 0.013 0.000 0.816 88 L CB 1.324 43.387 42.059 0.006 0.000 1.355 88 L HN -0.016 nan 8.230 nan 0.000 0.457 89 K N 0.607 121.036 120.400 0.048 0.000 2.328 89 K HA 0.631 4.931 4.320 -0.033 0.000 0.246 89 K C -1.564 175.147 176.600 0.185 0.000 0.955 89 K CA -0.828 55.552 56.287 0.155 0.000 0.817 89 K CB 2.603 35.078 32.500 -0.042 0.000 1.208 89 K HN 0.180 nan 8.250 nan 0.000 0.432 90 L N 0.775 122.131 121.223 0.222 0.000 2.322 90 L HA 0.572 4.892 4.340 -0.033 0.000 0.281 90 L C -0.418 176.551 176.870 0.164 0.000 1.014 90 L CA 0.096 55.012 54.840 0.127 0.000 0.815 90 L CB 1.696 43.752 42.059 -0.006 0.000 1.247 90 L HN 0.734 nan 8.230 nan 0.000 0.421 91 G N 4.710 113.560 108.800 0.083 0.000 2.432 91 G HA2 0.661 4.601 3.960 -0.033 0.000 0.331 91 G HA3 0.661 4.601 3.960 -0.033 0.000 0.331 91 G C -1.399 173.455 174.900 -0.078 0.000 1.170 91 G CA -0.432 44.694 45.100 0.042 0.000 0.943 91 G HN 0.724 nan 8.290 nan 0.000 0.483 92 I N -0.522 119.976 120.570 -0.120 0.000 3.239 92 I HA 0.756 4.906 4.170 -0.033 0.000 0.314 92 I C -1.767 174.315 176.117 -0.058 0.000 1.126 92 I CA -1.490 59.602 61.300 -0.347 0.000 0.973 92 I CB 2.651 40.160 38.000 -0.817 0.000 1.252 92 I HN 0.524 nan 8.210 nan 0.000 0.463 93 Y N 2.831 123.056 120.300 -0.125 0.000 2.457 93 Y HA 0.695 5.224 4.550 -0.035 0.000 0.343 93 Y C -0.793 175.330 175.900 0.372 0.000 0.994 93 Y CA -0.215 57.989 58.100 0.175 0.000 1.031 93 Y CB 1.840 40.418 38.460 0.197 0.000 1.246 93 Y HN 0.534 nan 8.280 nan 0.000 0.449 94 S N 2.951 118.561 115.700 -0.149 0.000 2.903 94 S HA 0.525 4.975 4.470 -0.033 0.000 0.314 94 S C -2.306 172.055 174.600 -0.400 0.000 1.177 94 S CA -0.659 57.561 58.200 0.033 0.000 0.859 94 S CB 1.566 65.123 63.200 0.595 0.000 1.265 94 S HN 0.847 nan 8.310 nan 0.000 0.584 95 D N 0.142 120.380 120.400 -0.270 0.000 2.857 95 D HA 0.482 5.102 4.640 -0.033 0.000 0.227 95 D C -0.972 174.815 176.300 -0.855 0.000 1.192 95 D CA -0.407 53.225 54.000 -0.612 0.000 0.857 95 D CB 2.133 42.770 40.800 -0.271 0.000 1.645 95 D HN 0.644 nan 8.370 nan 0.000 0.482 96 A N 2.264 124.344 122.820 -1.232 0.000 3.051 96 A HA 0.587 4.887 4.320 -0.033 0.000 0.257 96 A C 0.552 177.917 177.584 -0.365 0.000 1.785 96 A CA 0.639 52.148 52.037 -0.880 0.000 1.420 96 A CB -0.666 17.691 19.000 -1.071 0.000 1.063 96 A HN 0.579 nan 8.150 nan 0.000 0.630 97 G N -1.019 107.648 108.800 -0.222 0.000 2.490 97 G HA2 0.383 4.323 3.960 -0.033 0.000 0.308 97 G HA3 0.383 4.323 3.960 -0.033 0.000 0.308 97 G C 0.696 175.563 174.900 -0.056 0.000 1.286 97 G CA 0.321 45.358 45.100 -0.104 0.000 0.825 97 G HN 0.702 nan 8.290 nan 0.000 0.479 98 S N -1.405 114.274 115.700 -0.035 0.000 2.436 98 S HA 0.215 4.664 4.470 -0.033 0.000 0.228 98 S C 0.787 175.351 174.600 -0.061 0.000 1.014 98 S CA 1.040 59.218 58.200 -0.037 0.000 0.950 98 S CB 0.027 63.212 63.200 -0.025 0.000 0.784 98 S HN 0.586 nan 8.310 nan 0.000 0.504 99 Q N 0.468 120.244 119.800 -0.041 0.000 2.462 99 Q HA 0.411 4.731 4.340 -0.033 0.000 0.285 99 Q C -0.936 175.071 176.000 0.013 0.000 1.035 99 Q CA -0.681 55.099 55.803 -0.038 0.000 0.799 99 Q CB 2.107 30.813 28.738 -0.054 0.000 1.452 99 Q HN 0.417 nan 8.270 nan 0.000 0.404 100 T N -2.872 111.716 114.554 0.057 0.000 2.726 100 T HA 0.092 4.422 4.350 -0.033 0.000 0.294 100 T C 1.151 175.939 174.700 0.147 0.000 1.013 100 T CA -0.504 61.682 62.100 0.143 0.000 0.996 100 T CB 0.357 69.410 68.868 0.310 0.000 1.016 100 T HN 0.783 nan 8.240 nan 0.000 0.529 101 c N 1.144 119.866 118.600 0.203 0.000 2.419 101 c HA -0.029 4.521 4.570 -0.033 0.000 0.283 101 c C 3.156 177.325 174.090 0.131 0.000 1.373 101 c CA 1.025 57.453 56.329 0.165 0.000 1.781 101 c CB -1.850 40.768 42.510 0.181 0.000 1.886 101 c HN 1.050 nan 8.230 nan 0.000 0.520 102 S N -0.085 115.695 115.700 0.134 0.000 2.527 102 S HA -0.009 4.441 4.470 -0.033 0.000 0.222 102 S C 0.631 175.315 174.600 0.141 0.000 0.985 102 S CA 0.830 59.124 58.200 0.156 0.000 0.921 102 S CB -0.874 62.437 63.200 0.186 0.000 0.772 102 S HN 0.757 nan 8.310 nan 0.000 0.529 103 N N 0.482 119.253 118.700 0.118 0.000 2.782 103 N HA -0.123 4.597 4.740 -0.033 0.000 0.251 103 N C 0.046 175.646 175.510 0.150 0.000 1.101 103 N CA 0.814 53.928 53.050 0.108 0.000 0.764 103 N CB -0.488 38.076 38.487 0.128 0.000 1.122 103 N HN 0.294 nan 8.380 nan 0.000 0.561 104 K N -0.200 120.277 120.400 0.128 0.000 2.353 104 K HA 0.249 4.549 4.320 -0.033 0.000 0.195 104 K C 0.643 177.286 176.600 0.072 0.000 1.031 104 K CA 0.639 57.036 56.287 0.183 0.000 1.079 104 K CB 0.379 32.974 32.500 0.160 0.000 0.857 104 K HN 0.541 nan 8.250 nan 0.000 0.535 105 M N -1.617 117.940 119.600 -0.071 0.000 2.682 105 M HA 0.483 4.943 4.480 -0.033 0.000 0.272 105 M C -3.103 173.121 176.300 -0.127 0.000 1.232 105 M CA -2.151 53.061 55.300 -0.147 0.000 0.849 105 M CB 2.072 34.554 32.600 -0.197 0.000 1.695 105 M HN -0.365 nan 8.290 nan 0.000 0.481 106 P HA 0.402 nan 4.420 nan 0.000 0.274 106 P C -0.366 177.015 177.300 0.135 0.000 1.246 106 P CA -0.043 63.024 63.100 -0.055 0.000 0.795 106 P CB 0.620 32.197 31.700 -0.205 0.000 1.006 107 G N -0.649 108.166 108.800 0.025 0.000 2.601 107 G HA2 0.360 4.300 3.960 -0.033 0.000 0.317 107 G HA3 0.360 4.300 3.960 -0.033 0.000 0.317 107 G C 0.167 175.109 174.900 0.071 0.000 1.246 107 G CA -0.501 44.650 45.100 0.084 0.000 1.012 107 G HN 0.341 nan 8.290 nan 0.000 0.494 108 S N -0.553 115.252 115.700 0.175 0.000 2.557 108 S HA 0.099 4.549 4.470 -0.033 0.000 0.223 108 S C 0.522 175.220 174.600 0.164 0.000 0.969 108 S CA -0.458 57.849 58.200 0.179 0.000 0.927 108 S CB -0.144 63.282 63.200 0.376 0.000 0.806 108 S HN 0.362 nan 8.310 nan 0.000 0.489 109 L N 3.358 124.644 121.223 0.105 0.000 2.559 109 L HA 0.092 4.412 4.340 -0.033 0.000 0.274 109 L C 0.111 177.032 176.870 0.086 0.000 1.205 109 L CA 1.032 55.914 54.840 0.070 0.000 0.907 109 L CB -0.444 41.622 42.059 0.010 0.000 1.153 109 L HN 0.124 nan 8.230 nan 0.000 0.490 110 D N 2.695 123.092 120.400 -0.005 0.000 3.077 110 D HA -0.229 4.391 4.640 -0.033 0.000 0.212 110 D C 0.358 176.448 176.300 -0.350 0.000 1.125 110 D CA 1.414 55.327 54.000 -0.145 0.000 0.970 110 D CB -1.000 39.697 40.800 -0.173 0.000 1.110 110 D HN 0.840 nan 8.370 nan 0.000 0.419 111 H N -1.306 117.704 119.070 -0.101 0.000 3.007 111 H HA 0.124 4.659 4.556 -0.034 0.000 0.251 111 H C 1.198 176.434 175.328 -0.154 0.000 1.188 111 H CA 0.046 56.001 56.048 -0.154 0.000 1.017 111 H CB 0.830 30.456 29.762 -0.226 0.000 1.805 111 H HN 0.063 nan 8.280 nan 0.000 0.659 112 E N 1.661 121.850 120.200 -0.019 0.000 2.049 112 E HA -0.185 4.145 4.350 -0.033 0.000 0.198 112 E C 1.813 178.350 176.600 -0.104 0.000 1.007 112 E CA 1.527 57.895 56.400 -0.053 0.000 0.809 112 E CB 0.135 29.805 29.700 -0.050 0.000 0.749 112 E HN 0.530 nan 8.360 nan 0.000 0.450 113 E N 0.345 120.487 120.200 -0.098 0.000 2.051 113 E HA -0.269 4.061 4.350 -0.033 0.000 0.192 113 E C 2.239 178.660 176.600 -0.299 0.000 0.991 113 E CA 1.265 57.577 56.400 -0.147 0.000 0.799 113 E CB -0.124 29.500 29.700 -0.128 0.000 0.748 113 E HN 0.284 nan 8.360 nan 0.000 0.449 114 Q N 0.780 120.427 119.800 -0.256 0.000 2.084 114 Q HA -0.220 4.100 4.340 -0.033 0.000 0.202 114 Q C 1.346 177.142 176.000 -0.340 0.000 0.978 114 Q CA 1.791 57.429 55.803 -0.275 0.000 0.844 114 Q CB 0.118 28.747 28.738 -0.182 0.000 0.898 114 Q HN 0.158 nan 8.270 nan 0.000 0.426 115 D N -0.368 119.825 120.400 -0.344 0.000 2.117 115 D HA -0.113 4.507 4.640 -0.033 0.000 0.198 115 D C 1.969 177.792 176.300 -0.795 0.000 0.982 115 D CA 1.030 54.684 54.000 -0.578 0.000 0.828 115 D CB -0.073 40.498 40.800 -0.381 0.000 0.967 115 D HN 0.144 nan 8.370 nan 0.000 0.464 116 V N 1.050 120.729 119.914 -0.393 0.000 2.427 116 V HA -0.215 3.885 4.120 -0.033 0.000 0.248 116 V C 2.267 178.260 176.094 -0.167 0.000 1.051 116 V CA 1.467 63.664 62.300 -0.171 0.000 1.048 116 V CB -0.319 31.485 31.823 -0.031 0.000 0.666 116 V HN 0.170 nan 8.190 nan 0.000 0.456 117 K N -0.265 119.975 120.400 -0.267 0.000 2.057 117 K HA -0.151 4.149 4.320 -0.033 0.000 0.207 117 K C 2.242 178.674 176.600 -0.281 0.000 1.049 117 K CA 1.881 58.018 56.287 -0.250 0.000 0.931 117 K CB -0.450 31.832 32.500 -0.364 0.000 0.714 117 K HN 0.454 nan 8.250 nan 0.000 0.440 118 T N 1.111 115.390 114.554 -0.457 0.000 2.674 118 T HA -0.114 4.216 4.350 -0.033 0.000 0.265 118 T C 1.558 175.801 174.700 -0.762 0.000 1.039 118 T CA 1.299 62.977 62.100 -0.703 0.000 1.150 118 T CB -0.282 68.068 68.868 -0.863 0.000 0.864 118 T HN 0.032 nan 8.240 nan 0.000 0.427 119 F N 1.900 121.566 119.950 -0.473 0.000 2.126 119 F HA 0.010 4.516 4.527 -0.035 0.000 0.299 119 F C 2.728 178.502 175.800 -0.044 0.000 1.096 119 F CA 0.284 58.152 58.000 -0.219 0.000 1.255 119 F CB -1.522 37.442 39.000 -0.061 0.000 0.997 119 F HN 0.158 nan 8.300 nan 0.000 0.479 120 A N 0.052 122.957 122.820 0.141 0.000 1.902 120 A HA -0.195 4.105 4.320 -0.033 0.000 0.217 120 A C 2.403 180.066 177.584 0.131 0.000 1.181 120 A CA 2.197 54.317 52.037 0.139 0.000 0.623 120 A CB -1.215 17.846 19.000 0.101 0.000 0.818 120 A HN 0.422 nan 8.150 nan 0.000 0.443 121 S N -1.952 113.775 115.700 0.045 0.000 2.423 121 S HA -0.156 4.294 4.470 -0.033 0.000 0.231 121 S C 1.543 176.311 174.600 0.279 0.000 1.014 121 S CA 1.055 59.312 58.200 0.095 0.000 0.965 121 S CB -0.536 62.666 63.200 0.004 0.000 0.785 121 S HN 0.668 nan 8.310 nan 0.000 0.495 122 W N 1.736 123.119 121.300 0.139 0.000 2.905 122 W HA 0.455 5.091 4.660 -0.040 0.000 0.251 122 W C 1.806 178.398 176.519 0.122 0.000 1.305 122 W CA -0.069 57.349 57.345 0.121 0.000 1.465 122 W CB -1.211 28.323 29.460 0.123 0.000 1.122 122 W HN 0.558 nan 8.180 nan 0.000 0.659 123 G N 0.162 109.185 108.800 0.371 0.000 2.130 123 G HA2 -0.245 3.694 3.960 -0.033 0.000 0.216 123 G HA3 -0.245 3.694 3.960 -0.033 0.000 0.216 123 G C -0.024 175.091 174.900 0.358 0.000 0.999 123 G CA -0.074 45.246 45.100 0.366 0.000 0.686 123 G HN -0.022 nan 8.290 nan 0.000 0.515 124 V N 0.951 121.045 119.914 0.299 0.000 2.655 124 V HA 0.226 4.326 4.120 -0.033 0.000 0.300 124 V C 1.014 177.264 176.094 0.260 0.000 1.044 124 V CA 0.945 63.377 62.300 0.219 0.000 1.095 124 V CB 1.298 33.189 31.823 0.113 0.000 0.952 124 V HN 0.367 nan 8.190 nan 0.000 0.485 125 D N 2.362 122.947 120.400 0.308 0.000 2.441 125 D HA 0.136 4.756 4.640 -0.033 0.000 0.210 125 D C -0.472 176.120 176.300 0.488 0.000 1.102 125 D CA 0.484 54.722 54.000 0.396 0.000 0.840 125 D CB 1.046 42.124 40.800 0.463 0.000 0.990 125 D HN 0.529 nan 8.370 nan 0.000 0.505 126 Y N 0.954 121.365 120.300 0.185 0.000 2.521 126 Y HA 0.435 4.962 4.550 -0.038 0.000 0.332 126 Y C -2.220 173.701 175.900 0.034 0.000 1.121 126 Y CA -1.335 56.827 58.100 0.103 0.000 1.037 126 Y CB 1.474 39.853 38.460 -0.134 0.000 1.330 126 Y HN -0.208 nan 8.280 nan 0.000 0.452 127 L N 6.104 127.417 121.223 0.149 0.000 2.409 127 L HA 0.590 4.910 4.340 -0.033 0.000 0.272 127 L C -1.519 175.496 176.870 0.241 0.000 0.980 127 L CA -0.624 54.318 54.840 0.170 0.000 0.826 127 L CB 1.657 43.772 42.059 0.094 0.000 1.268 127 L HN 0.659 nan 8.230 nan 0.000 0.407 128 K N 4.106 124.708 120.400 0.337 0.000 2.213 128 K HA 0.352 4.652 4.320 -0.033 0.000 0.270 128 K C -1.925 174.839 176.600 0.273 0.000 1.002 128 K CA -0.543 55.947 56.287 0.338 0.000 0.868 128 K CB 0.917 33.674 32.500 0.428 0.000 1.093 128 K HN 0.645 nan 8.250 nan 0.000 0.454 129 Y N 3.875 124.226 120.300 0.084 0.000 2.388 129 Y HA 0.224 4.754 4.550 -0.032 0.000 0.328 129 Y C -0.338 175.552 175.900 -0.017 0.000 0.963 129 Y CA -1.135 56.980 58.100 0.024 0.000 1.240 129 Y CB 0.753 39.368 38.460 0.259 0.000 1.118 129 Y HN 0.740 nan 8.280 nan 0.000 0.484 130 D N 1.690 121.887 120.400 -0.338 0.000 2.398 130 D HA 0.019 4.639 4.640 -0.033 0.000 0.247 130 D C 0.101 176.196 176.300 -0.343 0.000 1.227 130 D CA 0.205 54.057 54.000 -0.246 0.000 0.980 130 D CB 1.061 41.801 40.800 -0.100 0.000 1.106 130 D HN 0.624 nan 8.370 nan 0.000 0.493 131 N N -0.629 117.862 118.700 -0.349 0.000 2.235 131 N HA 0.116 4.835 4.740 -0.033 0.000 0.231 131 N C -0.923 174.537 175.510 -0.083 0.000 1.177 131 N CA -0.314 52.494 53.050 -0.402 0.000 0.874 131 N CB 0.057 37.965 38.487 -0.965 0.000 1.097 131 N HN 0.172 nan 8.380 nan 0.000 0.518 132 c N 0.666 119.335 118.600 0.115 0.000 2.422 132 c HA 0.325 4.874 4.570 -0.033 0.000 0.364 132 c C 0.492 174.628 174.090 0.078 0.000 1.251 132 c CA -0.738 55.721 56.329 0.217 0.000 2.441 132 c CB 0.236 42.887 42.510 0.234 0.000 2.393 132 c HN 0.588 nan 8.230 nan 0.000 0.606 133 N N 1.309 120.063 118.700 0.090 0.000 2.688 133 N HA -0.174 4.546 4.740 -0.033 0.000 0.258 133 N C 0.118 175.637 175.510 0.015 0.000 1.016 133 N CA 1.133 54.211 53.050 0.046 0.000 0.747 133 N CB -0.808 37.696 38.487 0.028 0.000 0.895 133 N HN 0.917 nan 8.380 nan 0.000 0.543 134 D N -1.124 119.291 120.400 0.026 0.000 2.378 134 D HA 0.212 4.832 4.640 -0.033 0.000 0.227 134 D C 1.079 177.380 176.300 0.001 0.000 1.012 134 D CA 0.649 54.650 54.000 0.002 0.000 0.905 134 D CB -0.050 40.762 40.800 0.020 0.000 0.895 134 D HN 0.522 nan 8.370 nan 0.000 0.532 135 A N -0.642 122.184 122.820 0.009 0.000 2.798 135 A HA 0.026 4.326 4.320 -0.033 0.000 0.282 135 A C 1.776 179.364 177.584 0.006 0.000 1.464 135 A CA 1.334 53.375 52.037 0.007 0.000 0.844 135 A CB -2.196 16.803 19.000 -0.002 0.000 1.006 135 A HN 1.488 nan 8.150 nan 0.000 0.577 136 G N -2.358 106.449 108.800 0.013 0.000 2.179 136 G HA2 -0.283 3.657 3.960 -0.033 0.000 0.257 136 G HA3 -0.283 3.657 3.960 -0.033 0.000 0.257 136 G C 0.083 174.984 174.900 0.002 0.000 1.010 136 G CA 1.113 46.220 45.100 0.011 0.000 0.736 136 G HN 1.233 nan 8.290 nan 0.000 0.513 137 R N 0.189 120.689 120.500 -0.001 0.000 2.604 137 R HA 0.617 4.937 4.340 -0.033 0.000 0.287 137 R C 0.956 177.252 176.300 -0.007 0.000 0.970 137 R CA 0.024 56.118 56.100 -0.009 0.000 0.946 137 R CB 1.288 31.580 30.300 -0.014 0.000 1.127 137 R HN 0.445 nan 8.270 nan 0.000 0.473 138 S N 0.434 116.123 115.700 -0.019 0.000 2.573 138 S HA -0.005 4.445 4.470 -0.033 0.000 0.277 138 S C 1.368 175.962 174.600 -0.011 0.000 1.346 138 S CA -0.802 57.380 58.200 -0.029 0.000 1.034 138 S CB 0.993 64.156 63.200 -0.062 0.000 0.879 138 S HN 0.353 nan 8.310 nan 0.000 0.528 139 V N 2.186 122.089 119.914 -0.018 0.000 2.295 139 V HA -0.180 3.920 4.120 -0.033 0.000 0.246 139 V C 2.524 178.635 176.094 0.029 0.000 1.049 139 V CA 2.412 64.743 62.300 0.051 0.000 1.024 139 V CB -0.901 30.897 31.823 -0.043 0.000 0.648 139 V HN 0.921 nan 8.190 nan 0.000 0.447 140 M N -0.340 119.149 119.600 -0.185 0.000 2.159 140 M HA -0.133 4.327 4.480 -0.033 0.000 0.263 140 M C 2.060 178.322 176.300 -0.063 0.000 1.063 140 M CA 1.673 56.831 55.300 -0.237 0.000 1.110 140 M CB -0.658 31.726 32.600 -0.361 0.000 1.374 140 M HN 0.388 nan 8.290 nan 0.000 0.411 141 E N -0.374 119.800 120.200 -0.044 0.000 2.028 141 E HA -0.216 4.114 4.350 -0.033 0.000 0.191 141 E C 2.138 178.751 176.600 0.022 0.000 0.988 141 E CA 1.276 57.667 56.400 -0.016 0.000 0.799 141 E CB -0.015 29.670 29.700 -0.026 0.000 0.755 141 E HN 0.495 nan 8.360 nan 0.000 0.447 142 R N -0.774 119.743 120.500 0.029 0.000 2.081 142 R HA -0.161 4.159 4.340 -0.033 0.000 0.235 142 R C 2.358 178.671 176.300 0.022 0.000 1.131 142 R CA 1.710 57.810 56.100 -0.000 0.000 0.960 142 R CB -0.375 29.886 30.300 -0.067 0.000 0.856 142 R HN 0.299 nan 8.270 nan 0.000 0.436 143 Y N 0.199 120.571 120.300 0.121 0.000 2.337 143 Y HA -0.089 4.440 4.550 -0.035 0.000 0.293 143 Y C 2.569 178.576 175.900 0.177 0.000 1.123 143 Y CA 1.174 59.409 58.100 0.225 0.000 1.201 143 Y CB -0.169 38.413 38.460 0.203 0.000 1.011 143 Y HN 0.006 nan 8.280 nan 0.000 0.545 144 T N -0.175 114.500 114.554 0.202 0.000 2.788 144 T HA -0.164 4.166 4.350 -0.033 0.000 0.268 144 T C 1.943 176.693 174.700 0.084 0.000 1.044 144 T CA 1.327 63.501 62.100 0.124 0.000 1.139 144 T CB -0.142 68.754 68.868 0.048 0.000 0.867 144 T HN 0.294 nan 8.240 nan 0.000 0.454 145 R N 0.305 120.840 120.500 0.058 0.000 2.083 145 R HA -0.041 4.279 4.340 -0.033 0.000 0.237 145 R C 2.400 178.694 176.300 -0.012 0.000 1.137 145 R CA 1.536 57.648 56.100 0.020 0.000 0.951 145 R CB -0.358 29.949 30.300 0.013 0.000 0.851 145 R HN 0.264 nan 8.270 nan 0.000 0.434 146 M N 0.329 119.913 119.600 -0.026 0.000 2.200 146 M HA -0.051 4.409 4.480 -0.033 0.000 0.265 146 M C 2.181 178.317 176.300 -0.273 0.000 1.066 146 M CA 1.495 56.662 55.300 -0.222 0.000 1.127 146 M CB -0.286 32.015 32.600 -0.498 0.000 1.379 146 M HN -0.016 nan 8.290 nan 0.000 0.420 147 S N 0.323 116.002 115.700 -0.035 0.000 2.359 147 S HA -0.160 4.290 4.470 -0.033 0.000 0.224 147 S C 1.938 176.554 174.600 0.026 0.000 1.035 147 S CA 1.693 59.919 58.200 0.042 0.000 1.018 147 S CB -0.444 62.913 63.200 0.262 0.000 0.876 147 S HN 0.644 nan 8.310 nan 0.000 0.448 148 N N 1.230 119.942 118.700 0.021 0.000 2.120 148 N HA -0.057 4.662 4.740 -0.033 0.000 0.188 148 N C 1.967 177.457 175.510 -0.033 0.000 1.024 148 N CA 1.349 54.400 53.050 0.002 0.000 0.852 148 N CB -0.598 37.889 38.487 0.001 0.000 1.003 148 N HN 0.522 nan 8.380 nan 0.000 0.424 149 A N 1.488 124.287 122.820 -0.036 0.000 1.902 149 A HA -0.101 4.199 4.320 -0.033 0.000 0.217 149 A C 2.284 179.862 177.584 -0.011 0.000 1.181 149 A CA 1.165 53.217 52.037 0.024 0.000 0.623 149 A CB -0.307 18.687 19.000 -0.009 0.000 0.818 149 A HN 0.152 nan 8.150 nan 0.000 0.443 150 M N -0.355 119.167 119.600 -0.130 0.000 2.132 150 M HA -0.100 4.360 4.480 -0.033 0.000 0.263 150 M C 1.885 178.167 176.300 -0.030 0.000 1.065 150 M CA 1.533 56.754 55.300 -0.132 0.000 1.122 150 M CB -1.008 31.372 32.600 -0.367 0.000 1.365 150 M HN 0.388 nan 8.290 nan 0.000 0.411 151 K N -0.841 119.557 120.400 -0.003 0.000 2.283 151 K HA -0.064 4.236 4.320 -0.033 0.000 0.202 151 K C 1.791 178.313 176.600 -0.130 0.000 1.048 151 K CA 1.210 57.473 56.287 -0.040 0.000 0.948 151 K CB 0.009 32.491 32.500 -0.029 0.000 0.742 151 K HN 0.329 nan 8.250 nan 0.000 0.458 152 T N -0.862 113.567 114.554 -0.207 0.000 3.046 152 T HA 0.030 4.360 4.350 -0.033 0.000 0.242 152 T C 0.848 175.231 174.700 -0.528 0.000 1.018 152 T CA 0.655 62.493 62.100 -0.438 0.000 1.131 152 T CB 0.050 68.505 68.868 -0.687 0.000 0.904 152 T HN 0.128 nan 8.240 nan 0.000 0.459 153 Y N 0.373 120.647 120.300 -0.044 0.000 2.445 153 Y HA 0.524 5.052 4.550 -0.036 0.000 0.247 153 Y C 1.671 177.558 175.900 -0.021 0.000 1.129 153 Y CA -0.791 57.285 58.100 -0.039 0.000 1.251 153 Y CB 0.818 39.242 38.460 -0.061 0.000 1.176 153 Y HN 0.206 nan 8.280 nan 0.000 0.522 154 G N -0.018 108.835 108.800 0.088 0.000 4.951 154 G HA2 0.145 4.085 3.960 -0.033 0.000 0.282 154 G HA3 0.145 4.085 3.960 -0.033 0.000 0.282 154 G C 0.667 175.607 174.900 0.066 0.000 1.301 154 G CA -0.397 44.753 45.100 0.083 0.000 0.975 154 G HN 0.118 nan 8.290 nan 0.000 0.589 155 K N 0.235 120.661 120.400 0.044 0.000 2.281 155 K HA -0.054 4.246 4.320 -0.033 0.000 0.203 155 K C 1.030 177.671 176.600 0.069 0.000 1.046 155 K CA 0.717 57.022 56.287 0.030 0.000 0.938 155 K CB 0.194 32.691 32.500 -0.005 0.000 0.737 155 K HN 0.196 nan 8.250 nan 0.000 0.458 156 N N 0.580 119.339 118.700 0.098 0.000 2.238 156 N HA 0.139 4.859 4.740 -0.033 0.000 0.222 156 N C -0.411 175.215 175.510 0.193 0.000 1.133 156 N CA 0.240 53.370 53.050 0.133 0.000 0.854 156 N CB 0.687 39.243 38.487 0.116 0.000 1.041 156 N HN 0.118 nan 8.380 nan 0.000 0.510 157 I N 1.081 121.761 120.570 0.183 0.000 2.330 157 I HA 0.213 4.363 4.170 -0.033 0.000 0.289 157 I C -0.149 176.102 176.117 0.222 0.000 1.001 157 I CA -0.971 60.458 61.300 0.215 0.000 1.193 157 I CB 0.895 38.988 38.000 0.155 0.000 1.345 157 I HN -0.127 nan 8.210 nan 0.000 0.461 158 F N 7.542 127.543 119.950 0.084 0.000 2.578 158 F HA 0.126 4.630 4.527 -0.038 0.000 0.376 158 F C -0.517 175.172 175.800 -0.185 0.000 1.085 158 F CA 0.115 58.080 58.000 -0.060 0.000 1.260 158 F CB 0.344 39.200 39.000 -0.239 0.000 1.095 158 F HN 0.262 nan 8.300 nan 0.000 0.573 159 F N 6.666 126.367 119.950 -0.416 0.000 2.347 159 F HA 0.334 4.840 4.527 -0.035 0.000 0.366 159 F C -0.409 175.215 175.800 -0.292 0.000 1.107 159 F CA -1.136 56.662 58.000 -0.337 0.000 1.058 159 F CB 0.551 39.282 39.000 -0.448 0.000 1.236 159 F HN 0.343 nan 8.300 nan 0.000 0.456 160 S N 7.205 122.850 115.700 -0.092 0.000 2.422 160 S HA 0.659 5.108 4.470 -0.033 0.000 0.308 160 S C -0.814 173.667 174.600 -0.198 0.000 1.097 160 S CA -0.560 57.578 58.200 -0.103 0.000 1.099 160 S CB 0.146 63.373 63.200 0.045 0.000 0.976 160 S HN 0.501 nan 8.310 nan 0.000 0.471 161 L N 4.400 125.431 121.223 -0.319 0.000 2.326 161 L HA 0.493 4.813 4.340 -0.033 0.000 0.278 161 L C 0.095 176.906 176.870 -0.099 0.000 1.092 161 L CA -0.131 54.571 54.840 -0.230 0.000 0.810 161 L CB 1.323 43.134 42.059 -0.414 0.000 1.153 161 L HN 0.833 nan 8.230 nan 0.000 0.439 162 C N 3.454 122.727 119.300 -0.045 0.000 3.002 162 C HA 0.548 4.988 4.460 -0.033 0.000 0.248 162 C C 0.320 175.044 174.990 -0.442 0.000 1.153 162 C CA -0.452 58.496 59.018 -0.117 0.000 1.502 162 C CB -1.022 26.737 27.740 0.032 0.000 1.805 162 C HN 0.964 nan 8.230 nan 0.000 0.450 163 E N 1.969 121.829 120.200 -0.566 0.000 2.995 163 E HA 0.271 4.601 4.350 -0.033 0.000 0.203 163 E C 0.405 176.659 176.600 -0.576 0.000 0.980 163 E CA -0.382 55.489 56.400 -0.881 0.000 1.172 163 E CB -0.274 29.074 29.700 -0.587 0.000 1.088 163 E HN 0.590 nan 8.360 nan 0.000 0.463 164 W N 0.256 121.563 121.300 0.011 0.000 5.271 164 W HA -0.237 4.403 4.660 -0.033 0.000 0.364 164 W C 1.041 177.566 176.519 0.009 0.000 1.342 164 W CA 0.940 58.300 57.345 0.025 0.000 0.899 164 W CB -2.543 26.945 29.460 0.046 0.000 2.450 164 W HN 0.866 nan 8.180 nan 0.000 1.508 165 G N -1.030 107.809 108.800 0.065 0.000 2.179 165 G HA2 -0.345 3.595 3.960 -0.033 0.000 0.260 165 G HA3 -0.345 3.595 3.960 -0.033 0.000 0.260 165 G C 0.611 175.508 174.900 -0.004 0.000 0.977 165 G CA 0.428 45.520 45.100 -0.014 0.000 0.641 165 G HN 0.150 nan 8.290 nan 0.000 0.533 166 K N 1.031 121.461 120.400 0.051 0.000 2.451 166 K HA 0.294 4.593 4.320 -0.033 0.000 0.280 166 K C 1.132 177.774 176.600 0.070 0.000 1.020 166 K CA 0.587 56.923 56.287 0.082 0.000 1.008 166 K CB 0.234 32.798 32.500 0.106 0.000 0.917 166 K HN 0.644 nan 8.250 nan 0.000 0.478 167 E N 1.655 121.902 120.200 0.078 0.000 2.868 167 E HA -0.300 4.030 4.350 -0.033 0.000 0.278 167 E C -1.065 175.616 176.600 0.135 0.000 1.009 167 E CA 0.647 57.113 56.400 0.111 0.000 0.856 167 E CB -1.666 28.096 29.700 0.103 0.000 1.428 167 E HN 0.871 nan 8.360 nan 0.000 0.423 168 N N -1.327 117.310 118.700 -0.105 0.000 2.641 168 N HA -0.183 4.537 4.740 -0.033 0.000 0.267 168 N C -1.748 173.257 175.510 -0.843 0.000 1.087 168 N CA 0.211 52.949 53.050 -0.520 0.000 0.731 168 N CB -0.155 38.120 38.487 -0.353 0.000 0.886 168 N HN 0.284 nan 8.380 nan 0.000 0.547 169 P HA -0.258 nan 4.420 nan 0.000 0.218 169 P C 1.231 177.232 177.300 -2.164 0.000 1.146 169 P CA 1.714 63.627 63.100 -1.979 0.000 0.813 169 P CB 0.161 31.021 31.700 -1.400 0.000 0.778 170 A N 0.493 122.322 122.820 -1.652 0.000 2.024 170 A HA -0.151 4.149 4.320 -0.033 0.000 0.220 170 A C 2.186 178.983 177.584 -1.311 0.000 1.164 170 A CA 2.332 53.589 52.037 -1.299 0.000 0.643 170 A CB -1.810 16.755 19.000 -0.726 0.000 0.806 170 A HN 0.417 nan 8.150 nan 0.000 0.451 171 T N -4.762 109.045 114.554 -1.244 0.000 3.129 171 T HA 0.054 4.384 4.350 -0.033 0.000 0.251 171 T C 1.133 175.594 174.700 -0.398 0.000 1.117 171 T CA 0.778 62.414 62.100 -0.773 0.000 1.034 171 T CB -0.398 68.217 68.868 -0.422 0.000 0.968 171 T HN 0.946 nan 8.240 nan 0.000 0.526 172 W N -1.353 119.575 121.300 -0.619 0.000 2.350 172 W HA 0.533 5.173 4.660 -0.034 0.000 0.175 172 W C 1.560 177.757 176.519 -0.537 0.000 0.875 172 W CA 0.044 57.112 57.345 -0.462 0.000 1.094 172 W CB -0.316 28.935 29.460 -0.347 0.000 0.715 172 W HN 0.161 nan 8.180 nan 0.000 0.706 173 A N 2.290 124.319 122.820 -1.318 0.000 2.076 173 A HA 0.050 4.350 4.320 -0.033 0.000 0.220 173 A C 2.232 179.414 177.584 -0.670 0.000 1.160 173 A CA 2.372 53.745 52.037 -1.106 0.000 0.653 173 A CB -1.461 16.558 19.000 -1.636 0.000 0.801 173 A HN 0.369 nan 8.150 nan 0.000 0.455 174 G N -0.815 107.502 108.800 -0.804 0.000 2.470 174 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.220 174 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.220 174 G C 1.579 176.494 174.900 0.025 0.000 1.121 174 G CA 0.542 45.522 45.100 -0.201 0.000 0.766 174 G HN 0.556 nan 8.290 nan 0.000 0.553 175 R N -0.987 119.516 120.500 0.004 0.000 2.310 175 R HA 0.349 4.669 4.340 -0.033 0.000 0.202 175 R C 1.783 178.242 176.300 0.264 0.000 0.933 175 R CA 0.164 56.347 56.100 0.138 0.000 1.054 175 R CB 0.052 30.402 30.300 0.084 0.000 0.985 175 R HN 0.405 nan 8.270 nan 0.000 0.489 176 M N -1.134 118.557 119.600 0.152 0.000 2.379 176 M HA 0.214 4.674 4.480 -0.033 0.000 0.268 176 M C 0.286 176.316 176.300 -0.450 0.000 1.185 176 M CA 0.233 55.593 55.300 0.100 0.000 1.121 176 M CB 1.485 34.175 32.600 0.150 0.000 1.608 176 M HN 0.110 nan 8.290 nan 0.000 0.569 177 G N -0.632 107.789 108.800 -0.630 0.000 2.663 177 G HA2 0.235 4.175 3.960 -0.033 0.000 0.299 177 G HA3 0.235 4.175 3.960 -0.033 0.000 0.299 177 G C -0.890 173.721 174.900 -0.481 0.000 1.372 177 G CA -0.524 43.964 45.100 -1.020 0.000 0.781 177 G HN 0.213 nan 8.290 nan 0.000 0.491 178 N N -0.845 117.542 118.700 -0.522 0.000 2.415 178 N HA 0.226 4.946 4.740 -0.033 0.000 0.176 178 N C 0.487 175.814 175.510 -0.306 0.000 1.042 178 N CA 0.846 53.617 53.050 -0.465 0.000 0.902 178 N CB 0.482 38.218 38.487 -1.252 0.000 0.986 178 N HN 0.621 nan 8.380 nan 0.000 0.447 179 S N -0.713 114.841 115.700 -0.243 0.000 2.565 179 S HA 0.627 5.077 4.470 -0.033 0.000 0.269 179 S C -2.189 172.264 174.600 -0.246 0.000 1.153 179 S CA -1.217 56.756 58.200 -0.379 0.000 0.835 179 S CB 0.634 63.829 63.200 -0.008 0.000 1.122 179 S HN 0.348 nan 8.310 nan 0.000 0.462 180 W N 0.323 121.509 121.300 -0.190 0.000 3.259 180 W HA 0.713 5.353 4.660 -0.033 0.000 0.331 180 W C -0.692 175.702 176.519 -0.208 0.000 1.144 180 W CA -1.029 56.133 57.345 -0.304 0.000 1.227 180 W CB 0.930 30.077 29.460 -0.522 0.000 1.371 180 W HN 0.592 nan 8.180 nan 0.000 0.491 181 R N 2.126 122.613 120.500 -0.021 0.000 2.522 181 R HA 0.128 4.448 4.340 -0.033 0.000 0.284 181 R C 1.063 177.387 176.300 0.040 0.000 1.032 181 R CA 0.888 57.002 56.100 0.024 0.000 1.049 181 R CB 0.924 31.273 30.300 0.083 0.000 0.956 181 R HN 0.828 nan 8.270 nan 0.000 0.422 182 T N -2.357 112.233 114.554 0.060 0.000 3.040 182 T HA 0.038 4.368 4.350 -0.033 0.000 0.250 182 T C 0.924 175.704 174.700 0.132 0.000 1.058 182 T CA 0.191 62.323 62.100 0.053 0.000 0.988 182 T CB 0.197 69.124 68.868 0.098 0.000 0.993 182 T HN 0.645 nan 8.240 nan 0.000 0.519 183 T N -1.980 112.677 114.554 0.172 0.000 2.778 183 T HA 0.706 5.036 4.350 -0.033 0.000 0.293 183 T C 0.395 175.240 174.700 0.241 0.000 1.144 183 T CA -0.439 61.782 62.100 0.202 0.000 1.010 183 T CB 1.246 70.225 68.868 0.185 0.000 1.325 183 T HN 0.229 nan 8.240 nan 0.000 0.515 184 G N -0.037 108.873 108.800 0.185 0.000 2.651 184 G HA2 0.454 4.394 3.960 -0.033 0.000 0.260 184 G HA3 0.454 4.394 3.960 -0.033 0.000 0.260 184 G C -0.651 174.325 174.900 0.127 0.000 1.216 184 G CA -0.576 44.590 45.100 0.110 0.000 0.913 184 G HN 0.805 nan 8.290 nan 0.000 0.535 185 D N -0.667 119.774 120.400 0.069 0.000 2.525 185 D HA 0.013 4.633 4.640 -0.033 0.000 0.235 185 D C 0.642 177.035 176.300 0.154 0.000 1.137 185 D CA 0.334 54.414 54.000 0.134 0.000 0.868 185 D CB 1.032 41.905 40.800 0.122 0.000 1.180 185 D HN 0.279 nan 8.370 nan 0.000 0.465 186 I N 0.735 121.421 120.570 0.193 0.000 2.662 186 I HA 0.394 4.544 4.170 -0.033 0.000 0.291 186 I C -0.252 175.956 176.117 0.150 0.000 1.046 186 I CA -0.282 61.123 61.300 0.176 0.000 1.361 186 I CB 0.712 38.840 38.000 0.214 0.000 1.429 186 I HN 0.404 nan 8.210 nan 0.000 0.558 187 A N 4.450 127.336 122.820 0.109 0.000 2.423 187 A HA 0.338 4.638 4.320 -0.033 0.000 0.304 187 A C -0.830 176.799 177.584 0.075 0.000 1.104 187 A CA -0.604 51.496 52.037 0.105 0.000 0.757 187 A CB 1.224 20.282 19.000 0.096 0.000 1.313 187 A HN 0.693 nan 8.150 nan 0.000 0.423 188 D N 0.925 121.378 120.400 0.088 0.000 2.767 188 D HA 0.272 4.892 4.640 -0.033 0.000 0.231 188 D C -0.329 176.019 176.300 0.080 0.000 1.105 188 D CA 0.354 54.413 54.000 0.098 0.000 1.024 188 D CB -0.863 40.012 40.800 0.125 0.000 1.123 188 D HN 0.598 nan 8.370 nan 0.000 0.470 189 N N -1.341 117.394 118.700 0.057 0.000 2.484 189 N HA 0.097 4.817 4.740 -0.033 0.000 0.269 189 N C 0.581 176.153 175.510 0.102 0.000 1.237 189 N CA -1.095 52.002 53.050 0.078 0.000 0.838 189 N CB 0.197 38.734 38.487 0.083 0.000 1.593 189 N HN 0.010 nan 8.380 nan 0.000 0.485 190 W N 1.770 123.037 121.300 -0.054 0.000 2.318 190 W HA -0.130 4.510 4.660 -0.034 0.000 0.313 190 W C 1.298 177.798 176.519 -0.032 0.000 1.221 190 W CA 2.349 59.661 57.345 -0.055 0.000 1.266 190 W CB -0.637 28.796 29.460 -0.045 0.000 1.150 190 W HN 0.774 nan 8.180 nan 0.000 0.496 191 G N 0.044 108.853 108.800 0.015 0.000 2.418 191 G HA2 -0.349 3.591 3.960 -0.033 0.000 0.217 191 G HA3 -0.349 3.591 3.960 -0.033 0.000 0.217 191 G C 1.646 176.480 174.900 -0.110 0.000 1.158 191 G CA 1.428 46.466 45.100 -0.104 0.000 0.771 191 G HN 0.384 nan 8.290 nan 0.000 0.545 192 S N -0.428 115.250 115.700 -0.037 0.000 2.355 192 S HA -0.075 4.375 4.470 -0.033 0.000 0.222 192 S C 2.336 176.934 174.600 -0.003 0.000 1.031 192 S CA 1.521 59.721 58.200 0.001 0.000 0.993 192 S CB -0.327 62.894 63.200 0.036 0.000 0.859 192 S HN 0.260 nan 8.310 nan 0.000 0.453 193 M N 1.896 121.453 119.600 -0.072 0.000 2.080 193 M HA -0.111 4.349 4.480 -0.033 0.000 0.260 193 M C 2.301 178.629 176.300 0.048 0.000 1.068 193 M CA 2.620 57.871 55.300 -0.083 0.000 1.109 193 M CB -1.743 30.657 32.600 -0.334 0.000 1.342 193 M HN 0.640 nan 8.290 nan 0.000 0.405 194 T N -1.467 112.962 114.554 -0.209 0.000 2.746 194 T HA -0.095 4.235 4.350 -0.033 0.000 0.267 194 T C 1.947 176.628 174.700 -0.032 0.000 1.039 194 T CA 2.015 63.990 62.100 -0.209 0.000 1.142 194 T CB -0.976 67.416 68.868 -0.793 0.000 0.866 194 T HN 0.578 nan 8.240 nan 0.000 0.444 195 S N 1.460 117.130 115.700 -0.048 0.000 2.402 195 S HA -0.001 4.448 4.470 -0.033 0.000 0.229 195 S C 2.211 176.875 174.600 0.105 0.000 1.021 195 S CA 0.471 58.685 58.200 0.023 0.000 0.974 195 S CB -0.412 62.794 63.200 0.010 0.000 0.800 195 S HN 0.369 nan 8.310 nan 0.000 0.484 196 R N 1.877 122.472 120.500 0.158 0.000 2.075 196 R HA 0.255 4.575 4.340 -0.033 0.000 0.232 196 R C 2.660 179.049 176.300 0.149 0.000 1.126 196 R CA 1.374 57.594 56.100 0.200 0.000 0.963 196 R CB -1.130 29.369 30.300 0.331 0.000 0.858 196 R HN 0.559 nan 8.270 nan 0.000 0.435 197 A N 0.902 123.844 122.820 0.203 0.000 1.877 197 A HA -0.191 4.109 4.320 -0.033 0.000 0.216 197 A C 1.571 179.342 177.584 0.311 0.000 1.186 197 A CA 1.945 54.072 52.037 0.151 0.000 0.620 197 A CB -0.542 18.652 19.000 0.324 0.000 0.822 197 A HN 0.208 nan 8.150 nan 0.000 0.443 198 D N -0.333 120.241 120.400 0.289 0.000 2.097 198 D HA -0.127 4.493 4.640 -0.033 0.000 0.195 198 D C 1.958 178.331 176.300 0.123 0.000 0.989 198 D CA 1.533 55.664 54.000 0.218 0.000 0.827 198 D CB -0.400 40.471 40.800 0.119 0.000 0.966 198 D HN 0.656 nan 8.370 nan 0.000 0.456 199 E N 0.214 120.489 120.200 0.124 0.000 2.072 199 E HA -0.157 4.172 4.350 -0.033 0.000 0.191 199 E C 1.811 178.525 176.600 0.189 0.000 0.985 199 E CA 0.678 57.157 56.400 0.132 0.000 0.801 199 E CB -0.061 29.737 29.700 0.164 0.000 0.750 199 E HN 0.136 nan 8.360 nan 0.000 0.452 200 N N 1.094 119.911 118.700 0.195 0.000 2.244 200 N HA -0.186 4.534 4.740 -0.033 0.000 0.183 200 N C 1.464 177.106 175.510 0.219 0.000 1.016 200 N CA 1.402 54.598 53.050 0.244 0.000 0.866 200 N CB -0.040 38.479 38.487 0.053 0.000 0.980 200 N HN 0.034 nan 8.380 nan 0.000 0.430 201 D N 0.015 120.501 120.400 0.144 0.000 2.182 201 D HA -0.230 4.390 4.640 -0.033 0.000 0.201 201 D C 1.856 178.122 176.300 -0.056 0.000 0.986 201 D CA 1.288 55.335 54.000 0.079 0.000 0.847 201 D CB -0.208 40.601 40.800 0.014 0.000 0.942 201 D HN 0.609 nan 8.370 nan 0.000 0.467 202 Q N -1.021 118.652 119.800 -0.212 0.000 2.437 202 Q HA -0.136 4.184 4.340 -0.033 0.000 0.210 202 Q C 0.859 176.562 176.000 -0.496 0.000 0.972 202 Q CA 0.871 56.400 55.803 -0.456 0.000 0.903 202 Q CB -0.544 27.764 28.738 -0.715 0.000 0.967 202 Q HN 0.519 nan 8.270 nan 0.000 0.486 203 W N -0.178 121.208 121.300 0.142 0.000 3.239 203 W HA 0.556 5.196 4.660 -0.033 0.000 0.368 203 W C 1.875 178.556 176.519 0.270 0.000 1.154 203 W CA -0.211 57.290 57.345 0.261 0.000 1.860 203 W CB 0.374 29.964 29.460 0.217 0.000 1.094 203 W HN 0.188 nan 8.180 nan 0.000 0.643 204 A N 1.289 124.272 122.820 0.272 0.000 1.927 204 A HA -0.216 4.084 4.320 -0.033 0.000 0.220 204 A C 2.202 179.882 177.584 0.160 0.000 1.185 204 A CA 2.510 54.665 52.037 0.197 0.000 0.639 204 A CB -0.952 18.108 19.000 0.098 0.000 0.820 204 A HN 0.276 nan 8.150 nan 0.000 0.451 205 A N -2.006 120.854 122.820 0.067 0.000 2.070 205 A HA -0.025 4.275 4.320 -0.033 0.000 0.220 205 A C 1.882 179.379 177.584 -0.146 0.000 1.159 205 A CA 1.418 53.395 52.037 -0.100 0.000 0.656 205 A CB -0.679 18.161 19.000 -0.267 0.000 0.800 205 A HN 0.649 nan 8.150 nan 0.000 0.453 206 Y N -0.420 119.983 120.300 0.171 0.000 2.523 206 Y HA 0.408 4.937 4.550 -0.034 0.000 0.279 206 Y C 1.567 177.572 175.900 0.175 0.000 1.139 206 Y CA -0.092 58.105 58.100 0.161 0.000 1.296 206 Y CB -0.222 38.352 38.460 0.190 0.000 1.045 206 Y HN 0.296 nan 8.280 nan 0.000 0.538 207 A N 0.430 123.428 122.820 0.297 0.000 2.371 207 A HA 0.666 4.966 4.320 -0.033 0.000 0.257 207 A C 0.699 178.290 177.584 0.011 0.000 1.089 207 A CA 0.617 52.762 52.037 0.180 0.000 0.794 207 A CB -0.093 19.083 19.000 0.294 0.000 1.029 207 A HN 0.370 nan 8.150 nan 0.000 0.488 208 G N 0.273 108.839 108.800 -0.389 0.000 2.356 208 G HA2 0.499 4.439 3.960 -0.033 0.000 0.294 208 G HA3 0.499 4.439 3.960 -0.033 0.000 0.294 208 G C -3.520 170.757 174.900 -1.038 0.000 1.423 208 G CA -0.838 43.998 45.100 -0.440 0.000 0.806 208 G HN 0.469 nan 8.290 nan 0.000 0.527 209 P HA 0.268 nan 4.420 nan 0.000 0.260 209 P C 1.088 178.179 177.300 -0.349 0.000 1.172 209 P CA 2.359 65.317 63.100 -0.237 0.000 0.760 209 P CB 0.744 32.458 31.700 0.023 0.000 0.773 210 G N 2.392 110.988 108.800 -0.340 0.000 2.217 210 G HA2 -0.103 3.837 3.960 -0.033 0.000 0.246 210 G HA3 -0.103 3.837 3.960 -0.033 0.000 0.246 210 G C 0.364 175.057 174.900 -0.346 0.000 0.990 210 G CA -0.259 44.708 45.100 -0.223 0.000 0.627 210 G HN 0.936 nan 8.290 nan 0.000 0.522 211 G N -0.640 107.707 108.800 -0.756 0.000 2.575 211 G HA2 0.513 4.453 3.960 -0.033 0.000 0.279 211 G HA3 0.513 4.453 3.960 -0.033 0.000 0.279 211 G C -0.728 173.575 174.900 -0.995 0.000 1.460 211 G CA -0.489 44.304 45.100 -0.512 0.000 1.214 211 G HN 0.436 nan 8.290 nan 0.000 0.582 212 W N 1.324 122.194 121.300 -0.716 0.000 2.627 212 W HA 0.484 5.122 4.660 -0.037 0.000 0.339 212 W C 0.131 175.881 176.519 -1.282 0.000 1.058 212 W CA -1.142 55.779 57.345 -0.707 0.000 1.223 212 W CB 1.571 30.826 29.460 -0.341 0.000 1.389 212 W HN 0.224 nan 8.180 nan 0.000 0.541 213 N N 2.139 120.563 118.700 -0.460 0.000 2.520 213 N HA 0.026 4.746 4.740 -0.033 0.000 0.273 213 N C -1.127 174.191 175.510 -0.320 0.000 1.155 213 N CA 0.156 52.928 53.050 -0.464 0.000 0.967 213 N CB 1.054 39.547 38.487 0.011 0.000 1.092 213 N HN 0.387 nan 8.380 nan 0.000 0.457 214 D N 2.134 122.346 120.400 -0.313 0.000 2.464 214 D HA 0.230 4.850 4.640 -0.033 0.000 0.243 214 D C -2.014 174.258 176.300 -0.047 0.000 1.104 214 D CA -2.032 51.882 54.000 -0.144 0.000 0.883 214 D CB 1.319 42.053 40.800 -0.110 0.000 1.050 214 D HN 0.256 nan 8.370 nan 0.000 0.524 215 P HA 0.131 nan 4.420 nan 0.000 0.255 215 P C -0.481 176.989 177.300 0.285 0.000 1.357 215 P CA -0.002 63.068 63.100 -0.050 0.000 0.839 215 P CB 0.249 31.626 31.700 -0.538 0.000 1.356 216 D N -0.896 119.683 120.400 0.298 0.000 10.605 216 D HA -0.103 4.517 4.640 -0.033 0.000 0.353 216 D C -0.136 176.438 176.300 0.457 0.000 3.115 216 D CA 0.110 54.325 54.000 0.358 0.000 2.585 216 D CB -0.803 40.198 40.800 0.336 0.000 1.232 216 D HN -0.056 nan 8.370 nan 0.000 0.955 217 M N 1.079 120.850 119.600 0.285 0.000 2.248 217 M HA 0.164 4.624 4.480 -0.033 0.000 0.345 217 M C 0.465 176.851 176.300 0.143 0.000 1.243 217 M CA 0.056 55.469 55.300 0.188 0.000 1.090 217 M CB 0.181 32.839 32.600 0.098 0.000 1.683 217 M HN 0.189 nan 8.290 nan 0.000 0.450 218 L N 3.132 124.377 121.223 0.037 0.000 2.490 218 L HA -0.036 4.284 4.340 -0.033 0.000 0.274 218 L C 1.306 178.184 176.870 0.012 0.000 1.201 218 L CA 0.134 54.923 54.840 -0.085 0.000 0.869 218 L CB 0.235 42.186 42.059 -0.180 0.000 1.123 218 L HN 0.724 nan 8.230 nan 0.000 0.484 219 E N 1.613 121.915 120.200 0.170 0.000 2.481 219 E HA 0.079 4.409 4.350 -0.033 0.000 0.198 219 E C 0.040 176.529 176.600 -0.185 0.000 1.027 219 E CA -0.052 56.385 56.400 0.061 0.000 0.900 219 E CB 0.564 30.346 29.700 0.136 0.000 0.993 219 E HN 0.372 nan 8.360 nan 0.000 0.482 220 V N 1.382 121.074 119.914 -0.370 0.000 2.625 220 V HA 0.019 4.119 4.120 -0.033 0.000 0.305 220 V C 1.554 177.150 176.094 -0.830 0.000 1.055 220 V CA 1.628 63.324 62.300 -1.007 0.000 1.209 220 V CB 0.059 31.549 31.823 -0.556 0.000 0.877 220 V HN 0.573 nan 8.190 nan 0.000 0.489 221 G N 4.308 112.475 108.800 -1.055 0.000 2.175 221 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.244 221 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.244 221 G C 0.624 175.392 174.900 -0.220 0.000 0.982 221 G CA 0.262 45.100 45.100 -0.437 0.000 0.641 221 G HN 0.638 nan 8.290 nan 0.000 0.527 222 N N 0.716 119.331 118.700 -0.142 0.000 2.336 222 N HA 0.295 5.015 4.740 -0.033 0.000 0.189 222 N C 1.952 177.537 175.510 0.126 0.000 1.113 222 N CA 1.618 54.686 53.050 0.029 0.000 0.858 222 N CB 0.140 38.663 38.487 0.060 0.000 0.970 222 N HN 1.474 nan 8.380 nan 0.000 0.471 223 G N -0.245 108.684 108.800 0.215 0.000 2.217 223 G HA2 -0.262 3.678 3.960 -0.033 0.000 0.246 223 G HA3 -0.262 3.678 3.960 -0.033 0.000 0.246 223 G C 1.050 176.032 174.900 0.137 0.000 0.990 223 G CA 0.356 45.561 45.100 0.175 0.000 0.627 223 G HN 0.481 nan 8.290 nan 0.000 0.522 224 G N -0.437 108.463 108.800 0.167 0.000 2.712 224 G HA2 0.461 4.401 3.960 -0.033 0.000 0.212 224 G HA3 0.461 4.401 3.960 -0.033 0.000 0.212 224 G C 0.652 175.534 174.900 -0.030 0.000 1.142 224 G CA 0.959 46.103 45.100 0.073 0.000 0.789 224 G HN 0.498 nan 8.290 nan 0.000 0.535 225 M N 0.081 119.556 119.600 -0.208 0.000 2.691 225 M HA 0.380 4.840 4.480 -0.033 0.000 0.293 225 M C 0.042 176.003 176.300 -0.566 0.000 1.259 225 M CA -0.768 54.235 55.300 -0.495 0.000 0.827 225 M CB 2.458 34.551 32.600 -0.844 0.000 1.753 225 M HN 0.047 nan 8.290 nan 0.000 0.465 226 S N -0.814 114.645 115.700 -0.401 0.000 2.645 226 S HA 0.182 4.632 4.470 -0.033 0.000 0.266 226 S C 0.764 175.232 174.600 -0.221 0.000 1.258 226 S CA -0.433 57.622 58.200 -0.242 0.000 0.990 226 S CB 1.192 64.286 63.200 -0.176 0.000 0.967 226 S HN 0.885 nan 8.310 nan 0.000 0.556 227 E N 0.841 121.001 120.200 -0.067 0.000 2.085 227 E HA -0.182 4.148 4.350 -0.033 0.000 0.194 227 E C 2.072 178.640 176.600 -0.053 0.000 0.994 227 E CA 1.263 57.664 56.400 0.002 0.000 0.801 227 E CB -0.635 29.049 29.700 -0.026 0.000 0.743 227 E HN 0.804 nan 8.360 nan 0.000 0.453 228 A N 1.116 123.883 122.820 -0.087 0.000 1.902 228 A HA -0.233 4.067 4.320 -0.033 0.000 0.217 228 A C 1.940 179.517 177.584 -0.011 0.000 1.181 228 A CA 1.758 53.747 52.037 -0.080 0.000 0.623 228 A CB -0.550 18.408 19.000 -0.069 0.000 0.818 228 A HN 0.380 nan 8.150 nan 0.000 0.443 229 E N -1.412 118.784 120.200 -0.007 0.000 2.110 229 E HA -0.190 4.140 4.350 -0.033 0.000 0.193 229 E C 1.785 178.466 176.600 0.135 0.000 0.988 229 E CA 1.361 57.842 56.400 0.135 0.000 0.804 229 E CB -0.292 29.449 29.700 0.068 0.000 0.745 229 E HN 0.763 nan 8.360 nan 0.000 0.458 230 Y N 0.716 121.055 120.300 0.065 0.000 2.314 230 Y HA -0.077 4.454 4.550 -0.032 0.000 0.293 230 Y C 2.387 178.270 175.900 -0.029 0.000 1.129 230 Y CA 0.791 58.919 58.100 0.047 0.000 1.201 230 Y CB -0.350 38.102 38.460 -0.013 0.000 0.999 230 Y HN -0.069 nan 8.280 nan 0.000 0.541 231 R N -0.311 120.185 120.500 -0.006 0.000 2.075 231 R HA -0.127 4.193 4.340 -0.033 0.000 0.232 231 R C 2.230 178.435 176.300 -0.157 0.000 1.126 231 R CA 1.675 57.611 56.100 -0.275 0.000 0.963 231 R CB -0.196 29.737 30.300 -0.612 0.000 0.858 231 R HN 0.143 nan 8.270 nan 0.000 0.435 232 S N -0.214 115.401 115.700 -0.140 0.000 2.368 232 S HA -0.167 4.283 4.470 -0.033 0.000 0.224 232 S C 1.609 176.008 174.600 -0.335 0.000 1.029 232 S CA 1.317 59.303 58.200 -0.357 0.000 0.988 232 S CB -0.491 62.473 63.200 -0.392 0.000 0.838 232 S HN 0.525 nan 8.310 nan 0.000 0.462 233 H N 1.074 120.027 119.070 -0.196 0.000 2.290 233 H HA -0.088 4.448 4.556 -0.033 0.000 0.298 233 H C 1.820 177.076 175.328 -0.120 0.000 1.087 233 H CA 1.814 57.733 56.048 -0.216 0.000 1.291 233 H CB -0.781 28.891 29.762 -0.150 0.000 1.369 233 H HN 0.373 nan 8.280 nan 0.000 0.492 234 F N 0.726 120.539 119.950 -0.229 0.000 2.146 234 F HA -0.122 4.384 4.527 -0.035 0.000 0.298 234 F C 2.621 178.436 175.800 0.025 0.000 1.096 234 F CA 1.596 59.495 58.000 -0.168 0.000 1.275 234 F CB -0.584 38.404 39.000 -0.021 0.000 1.008 234 F HN 0.141 nan 8.300 nan 0.000 0.480 235 S N 0.707 116.463 115.700 0.093 0.000 2.356 235 S HA -0.163 4.287 4.470 -0.033 0.000 0.223 235 S C 2.106 176.610 174.600 -0.159 0.000 1.032 235 S CA 1.410 59.620 58.200 0.016 0.000 1.005 235 S CB -0.392 62.888 63.200 0.133 0.000 0.867 235 S HN 0.272 nan 8.310 nan 0.000 0.449 236 I N 0.228 120.652 120.570 -0.243 0.000 2.252 236 I HA -0.129 4.021 4.170 -0.033 0.000 0.245 236 I C 2.150 178.222 176.117 -0.074 0.000 1.102 236 I CA 1.028 62.136 61.300 -0.321 0.000 1.385 236 I CB -1.149 36.470 38.000 -0.634 0.000 1.064 236 I HN 0.499 nan 8.210 nan 0.000 0.414 237 W N 1.169 122.290 121.300 -0.299 0.000 2.358 237 W HA -0.212 4.426 4.660 -0.035 0.000 0.303 237 W C 2.662 179.003 176.519 -0.297 0.000 1.208 237 W CA 1.134 58.337 57.345 -0.237 0.000 1.274 237 W CB -0.039 29.276 29.460 -0.241 0.000 1.138 237 W HN 0.147 nan 8.180 nan 0.000 0.515 238 A N 0.292 122.988 122.820 -0.208 0.000 1.858 238 A HA -0.231 4.069 4.320 -0.033 0.000 0.216 238 A C 1.863 179.330 177.584 -0.196 0.000 1.190 238 A CA 1.646 53.497 52.037 -0.310 0.000 0.617 238 A CB -1.175 17.544 19.000 -0.468 0.000 0.827 238 A HN 0.238 nan 8.150 nan 0.000 0.443 239 L N -0.281 120.858 121.223 -0.141 0.000 2.083 239 L HA -0.027 4.293 4.340 -0.033 0.000 0.209 239 L C 2.326 179.183 176.870 -0.022 0.000 1.083 239 L CA 2.091 56.894 54.840 -0.061 0.000 0.752 239 L CB -0.426 41.628 42.059 -0.009 0.000 0.899 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 A N -1.320 121.470 122.820 -0.049 0.000 2.259 240 A HA 0.062 4.362 4.320 -0.033 0.000 0.208 240 A C 1.018 178.560 177.584 -0.070 0.000 1.201 240 A CA 0.242 52.267 52.037 -0.020 0.000 0.824 240 A CB -0.501 18.455 19.000 -0.073 0.000 0.838 240 A HN 0.423 nan 8.150 nan 0.000 0.485 241 K N -1.684 118.630 120.400 -0.143 0.000 3.077 241 K HA -0.185 4.115 4.320 -0.033 0.000 0.264 241 K C 0.199 176.615 176.600 -0.307 0.000 1.008 241 K CA 0.818 56.938 56.287 -0.279 0.000 0.740 241 K CB -2.466 29.920 32.500 -0.191 0.000 1.273 241 K HN 0.814 nan 8.250 nan 0.000 0.477 242 A N 0.050 122.715 122.820 -0.258 0.000 2.286 242 A HA 0.609 4.909 4.320 -0.033 0.000 0.286 242 A C -2.208 175.274 177.584 -0.170 0.000 1.097 242 A CA -1.359 50.538 52.037 -0.234 0.000 0.821 242 A CB 0.474 19.240 19.000 -0.390 0.000 1.076 242 A HN 0.026 nan 8.150 nan 0.000 0.490 243 P HA 0.202 nan 4.420 nan 0.000 0.269 243 P C -0.876 176.467 177.300 0.072 0.000 1.209 243 P CA 0.264 63.342 63.100 -0.038 0.000 0.776 243 P CB 0.354 32.072 31.700 0.030 0.000 0.876 244 L N 3.606 124.867 121.223 0.065 0.000 2.504 244 L HA 0.327 4.647 4.340 -0.033 0.000 0.249 244 L C -0.302 176.722 176.870 0.256 0.000 1.120 244 L CA -0.170 54.781 54.840 0.184 0.000 0.997 244 L CB -0.218 41.940 42.059 0.165 0.000 1.349 244 L HN 0.206 nan 8.230 nan 0.000 0.439 245 L N 3.322 124.655 121.223 0.184 0.000 2.264 245 L HA 0.448 4.768 4.340 -0.033 0.000 0.287 245 L C 0.312 177.230 176.870 0.080 0.000 1.039 245 L CA -0.533 54.384 54.840 0.128 0.000 0.829 245 L CB 1.422 43.502 42.059 0.035 0.000 1.211 245 L HN 0.399 nan 8.230 nan 0.000 0.427 246 I N 2.409 123.037 120.570 0.096 0.000 2.710 246 I HA -0.011 4.139 4.170 -0.033 0.000 0.286 246 I C 1.286 177.338 176.117 -0.108 0.000 1.181 246 I CA 0.597 61.901 61.300 0.007 0.000 1.430 246 I CB 0.782 38.795 38.000 0.021 0.000 1.367 246 I HN 0.758 nan 8.210 nan 0.000 0.577 247 G N 5.074 113.801 108.800 -0.122 0.000 3.441 247 G HA2 0.178 4.118 3.960 -0.033 0.000 0.263 247 G HA3 0.178 4.118 3.960 -0.033 0.000 0.263 247 G C 0.185 175.023 174.900 -0.103 0.000 1.014 247 G CA -0.088 44.900 45.100 -0.187 0.000 0.833 247 G HN 0.763 nan 8.290 nan 0.000 0.514 248 C N -1.173 118.098 119.300 -0.048 0.000 2.352 248 C HA 0.704 5.144 4.460 -0.033 0.000 0.387 248 C C -0.021 174.996 174.990 0.044 0.000 1.294 248 C CA -1.298 57.654 59.018 -0.112 0.000 2.137 248 C CB 1.842 29.465 27.740 -0.195 0.000 2.146 248 C HN 0.174 nan 8.230 nan 0.000 0.559 249 D N 0.799 121.035 120.400 -0.273 0.000 2.374 249 D HA 0.189 4.809 4.640 -0.033 0.000 0.240 249 D C 1.288 177.560 176.300 -0.046 0.000 1.229 249 D CA -0.266 53.703 54.000 -0.053 0.000 0.895 249 D CB 0.982 41.571 40.800 -0.352 0.000 1.046 249 D HN 0.652 nan 8.370 nan 0.000 0.498 250 V N 2.419 122.329 119.914 -0.006 0.000 3.383 250 V HA -0.051 4.049 4.120 -0.033 0.000 0.272 250 V C 1.783 177.803 176.094 -0.124 0.000 1.181 250 V CA 0.822 63.054 62.300 -0.113 0.000 1.171 250 V CB -0.707 31.003 31.823 -0.188 0.000 0.800 250 V HN 0.342 nan 8.190 nan 0.000 0.515 251 R N 1.854 122.298 120.500 -0.094 0.000 2.200 251 R HA 0.117 4.437 4.340 -0.033 0.000 0.208 251 R C 1.320 177.582 176.300 -0.063 0.000 1.033 251 R CA 1.058 57.111 56.100 -0.079 0.000 1.000 251 R CB -0.046 30.224 30.300 -0.050 0.000 0.906 251 R HN 0.746 nan 8.270 nan 0.000 0.462 252 S N -0.519 115.139 115.700 -0.070 0.000 2.794 252 S HA 0.314 4.764 4.470 -0.033 0.000 0.244 252 S C 0.100 174.650 174.600 -0.084 0.000 1.045 252 S CA -0.737 57.424 58.200 -0.066 0.000 1.114 252 S CB 0.124 63.294 63.200 -0.051 0.000 1.085 252 S HN -0.023 nan 8.310 nan 0.000 0.488 253 M N 2.757 122.300 119.600 -0.094 0.000 2.243 253 M HA 0.299 4.759 4.480 -0.033 0.000 0.341 253 M C 0.888 177.139 176.300 -0.081 0.000 1.130 253 M CA -0.146 55.091 55.300 -0.104 0.000 1.162 253 M CB 0.843 33.371 32.600 -0.120 0.000 1.497 253 M HN 0.573 nan 8.290 nan 0.000 0.456 254 S N 0.851 116.505 115.700 -0.077 0.000 2.645 254 S HA 0.117 4.567 4.470 -0.033 0.000 0.266 254 S C 0.548 175.114 174.600 -0.058 0.000 1.258 254 S CA -0.712 57.454 58.200 -0.056 0.000 0.990 254 S CB 1.351 64.525 63.200 -0.044 0.000 0.967 254 S HN 0.747 nan 8.310 nan 0.000 0.556 255 Q N 0.459 120.234 119.800 -0.042 0.000 2.119 255 Q HA -0.112 4.208 4.340 -0.033 0.000 0.201 255 Q C 2.145 178.122 176.000 -0.037 0.000 0.972 255 Q CA 1.862 57.643 55.803 -0.037 0.000 0.847 255 Q CB -0.529 28.194 28.738 -0.024 0.000 0.903 255 Q HN 0.855 nan 8.270 nan 0.000 0.433 256 Q N -1.103 118.676 119.800 -0.035 0.000 2.084 256 Q HA -0.138 4.182 4.340 -0.033 0.000 0.202 256 Q C 2.012 177.973 176.000 -0.064 0.000 0.978 256 Q CA 1.871 57.653 55.803 -0.035 0.000 0.844 256 Q CB -0.102 28.622 28.738 -0.024 0.000 0.898 256 Q HN 0.394 nan 8.270 nan 0.000 0.426 257 T N 1.054 115.554 114.554 -0.089 0.000 2.708 257 T HA -0.169 4.161 4.350 -0.033 0.000 0.266 257 T C 1.717 176.317 174.700 -0.168 0.000 1.037 257 T CA 1.387 63.395 62.100 -0.154 0.000 1.146 257 T CB -0.138 68.626 68.868 -0.173 0.000 0.865 257 T HN 0.240 nan 8.240 nan 0.000 0.435 258 K N 1.089 121.413 120.400 -0.126 0.000 2.057 258 K HA -0.111 4.189 4.320 -0.033 0.000 0.207 258 K C 2.063 178.611 176.600 -0.087 0.000 1.049 258 K CA 1.597 57.813 56.287 -0.118 0.000 0.931 258 K CB -0.231 32.218 32.500 -0.084 0.000 0.714 258 K HN 0.401 nan 8.250 nan 0.000 0.440 259 N N 0.357 119.033 118.700 -0.040 0.000 2.104 259 N HA -0.149 4.571 4.740 -0.033 0.000 0.190 259 N C 1.914 177.479 175.510 0.092 0.000 1.024 259 N CA 1.366 54.438 53.050 0.037 0.000 0.853 259 N CB -0.106 38.420 38.487 0.065 0.000 1.008 259 N HN 0.183 nan 8.380 nan 0.000 0.424 260 I N 1.084 121.648 120.570 -0.009 0.000 2.163 260 I HA -0.237 3.913 4.170 -0.033 0.000 0.240 260 I C 1.927 177.812 176.117 -0.387 0.000 1.081 260 I CA 1.068 62.353 61.300 -0.026 0.000 1.353 260 I CB -0.218 37.654 38.000 -0.212 0.000 1.054 260 I HN 0.131 nan 8.210 nan 0.000 0.407 261 L N -0.204 120.702 121.223 -0.529 0.000 2.275 261 L HA -0.108 4.212 4.340 -0.033 0.000 0.215 261 L C 1.978 178.729 176.870 -0.199 0.000 1.119 261 L CA 0.813 55.254 54.840 -0.665 0.000 0.790 261 L CB -0.393 41.368 42.059 -0.498 0.000 0.919 261 L HN 0.138 nan 8.230 nan 0.000 0.443 262 S N -0.751 114.901 115.700 -0.079 0.000 2.605 262 S HA 0.042 4.492 4.470 -0.033 0.000 0.217 262 S C 0.735 175.382 174.600 0.078 0.000 0.958 262 S CA -0.227 58.002 58.200 0.049 0.000 0.919 262 S CB -0.412 62.796 63.200 0.013 0.000 0.780 262 S HN 0.295 nan 8.310 nan 0.000 0.507 263 N N 2.661 121.414 118.700 0.088 0.000 2.421 263 N HA 0.033 4.753 4.740 -0.033 0.000 0.260 263 N C 1.130 176.669 175.510 0.049 0.000 1.173 263 N CA 0.085 53.159 53.050 0.040 0.000 0.960 263 N CB 0.741 39.103 38.487 -0.209 0.000 1.273 263 N HN 0.292 nan 8.380 nan 0.000 0.497 264 S N 2.785 118.505 115.700 0.034 0.000 2.419 264 S HA -0.115 4.335 4.470 -0.033 0.000 0.233 264 S C 1.226 175.810 174.600 -0.027 0.000 1.016 264 S CA 0.849 59.054 58.200 0.009 0.000 0.974 264 S CB -0.088 63.110 63.200 -0.002 0.000 0.786 264 S HN 0.648 nan 8.310 nan 0.000 0.492 265 E N 0.811 120.986 120.200 -0.042 0.000 2.107 265 E HA -0.035 4.295 4.350 -0.033 0.000 0.191 265 E C 2.094 178.605 176.600 -0.148 0.000 0.982 265 E CA 1.154 57.503 56.400 -0.085 0.000 0.809 265 E CB -0.264 29.386 29.700 -0.083 0.000 0.756 265 E HN 0.435 nan 8.360 nan 0.000 0.459 266 V N 1.524 121.315 119.914 -0.205 0.000 2.379 266 V HA -0.221 3.879 4.120 -0.033 0.000 0.245 266 V C 2.243 178.243 176.094 -0.157 0.000 1.044 266 V CA 1.307 63.474 62.300 -0.221 0.000 1.036 266 V CB -0.349 31.337 31.823 -0.228 0.000 0.664 266 V HN 0.247 nan 8.190 nan 0.000 0.453 267 I N 0.747 121.277 120.570 -0.066 0.000 2.264 267 I HA -0.256 3.894 4.170 -0.033 0.000 0.248 267 I C 2.656 178.700 176.117 -0.122 0.000 1.111 267 I CA 1.496 62.744 61.300 -0.087 0.000 1.382 267 I CB -0.550 37.429 38.000 -0.036 0.000 1.060 267 I HN 0.297 nan 8.210 nan 0.000 0.418 268 A N 0.243 123.005 122.820 -0.097 0.000 1.972 268 A HA -0.144 4.155 4.320 -0.033 0.000 0.219 268 A C 2.423 179.950 177.584 -0.096 0.000 1.169 268 A CA 1.577 53.562 52.037 -0.087 0.000 0.635 268 A CB -0.815 18.146 19.000 -0.066 0.000 0.810 268 A HN 0.264 nan 8.150 nan 0.000 0.446 269 V N 1.022 120.869 119.914 -0.113 0.000 2.307 269 V HA -0.247 3.853 4.120 -0.033 0.000 0.245 269 V C 2.517 178.533 176.094 -0.129 0.000 1.045 269 V CA 2.064 64.300 62.300 -0.107 0.000 1.024 269 V CB -0.859 30.896 31.823 -0.113 0.000 0.651 269 V HN 0.788 nan 8.190 nan 0.000 0.449 270 N N 0.083 118.677 118.700 -0.177 0.000 2.166 270 N HA -0.186 4.534 4.740 -0.033 0.000 0.186 270 N C 1.542 176.909 175.510 -0.239 0.000 1.019 270 N CA 1.119 54.032 53.050 -0.227 0.000 0.856 270 N CB 0.041 38.369 38.487 -0.266 0.000 0.993 270 N HN 0.443 nan 8.380 nan 0.000 0.426 271 Q N 1.028 120.721 119.800 -0.178 0.000 2.280 271 Q HA 0.041 4.361 4.340 -0.033 0.000 0.202 271 Q C -0.636 175.317 176.000 -0.079 0.000 0.903 271 Q CA -0.111 55.607 55.803 -0.141 0.000 0.948 271 Q CB -0.442 28.225 28.738 -0.117 0.000 1.058 271 Q HN 0.376 nan 8.270 nan 0.000 0.493 272 D N 0.532 120.889 120.400 -0.072 0.000 2.525 272 D HA -0.076 4.544 4.640 -0.033 0.000 0.235 272 D C 1.247 177.555 176.300 0.015 0.000 1.137 272 D CA 0.464 54.447 54.000 -0.028 0.000 0.868 272 D CB 0.932 41.717 40.800 -0.025 0.000 1.180 272 D HN 0.076 nan 8.370 nan 0.000 0.465 273 S N 3.126 118.840 115.700 0.023 0.000 2.442 273 S HA -0.226 4.224 4.470 -0.033 0.000 0.236 273 S C 1.790 176.431 174.600 0.068 0.000 1.007 273 S CA 0.385 58.614 58.200 0.048 0.000 0.965 273 S CB -0.240 62.979 63.200 0.032 0.000 0.773 273 S HN 0.569 nan 8.310 nan 0.000 0.504 274 L N 2.188 123.445 121.223 0.057 0.000 2.217 274 L HA 0.289 4.609 4.340 -0.033 0.000 0.211 274 L C 1.655 178.594 176.870 0.115 0.000 1.107 274 L CA 1.249 56.128 54.840 0.065 0.000 0.783 274 L CB -1.212 40.871 42.059 0.041 0.000 0.919 274 L HN 0.573 nan 8.230 nan 0.000 0.442 275 G N 0.039 108.934 108.800 0.158 0.000 2.323 275 G HA2 -0.226 3.714 3.960 -0.033 0.000 0.292 275 G HA3 -0.226 3.714 3.960 -0.033 0.000 0.292 275 G C 0.030 175.120 174.900 0.316 0.000 1.040 275 G CA 0.402 45.695 45.100 0.322 0.000 0.942 275 G HN 0.261 nan 8.290 nan 0.000 0.506 276 V N 0.232 120.255 119.914 0.183 0.000 2.435 276 V HA 0.402 4.502 4.120 -0.033 0.000 0.290 276 V C 0.702 176.884 176.094 0.146 0.000 1.030 276 V CA -0.562 61.830 62.300 0.152 0.000 0.881 276 V CB 1.890 33.763 31.823 0.083 0.000 0.983 276 V HN 0.565 nan 8.190 nan 0.000 0.445 277 Q N 2.996 122.899 119.800 0.172 0.000 2.293 277 Q HA 0.402 4.722 4.340 -0.033 0.000 0.263 277 Q C 0.477 176.545 176.000 0.114 0.000 1.002 277 Q CA -0.168 55.722 55.803 0.145 0.000 0.910 277 Q CB 0.964 29.809 28.738 0.179 0.000 1.185 277 Q HN 0.948 nan 8.270 nan 0.000 0.401 278 G N 3.614 112.480 108.800 0.111 0.000 2.527 278 G HA2 0.276 4.216 3.960 -0.033 0.000 0.248 278 G HA3 0.276 4.216 3.960 -0.033 0.000 0.248 278 G C -0.896 174.125 174.900 0.203 0.000 1.231 278 G CA -0.396 44.787 45.100 0.139 0.000 0.838 278 G HN 0.760 nan 8.290 nan 0.000 0.570 279 K N -0.114 120.382 120.400 0.161 0.000 2.495 279 K HA 0.544 4.844 4.320 -0.033 0.000 0.268 279 K C -0.674 175.795 176.600 -0.218 0.000 1.008 279 K CA -1.145 55.161 56.287 0.032 0.000 0.882 279 K CB 1.813 34.278 32.500 -0.058 0.000 1.443 279 K HN 0.352 nan 8.250 nan 0.000 0.447 280 K N 1.192 121.092 120.400 -0.834 0.000 2.416 280 K HA 0.062 4.362 4.320 -0.033 0.000 0.283 280 K C 0.454 176.788 176.600 -0.443 0.000 1.037 280 K CA -0.061 55.551 56.287 -1.124 0.000 0.995 280 K CB 0.654 32.339 32.500 -1.358 0.000 0.938 280 K HN 0.589 nan 8.250 nan 0.000 0.475 281 V N 0.581 120.345 119.914 -0.249 0.000 3.548 281 V HA 0.217 4.316 4.120 -0.033 0.000 0.279 281 V C -0.119 175.954 176.094 -0.036 0.000 1.446 281 V CA -0.156 62.086 62.300 -0.096 0.000 1.023 281 V CB 0.163 31.980 31.823 -0.011 0.000 0.820 281 V HN 0.699 nan 8.190 nan 0.000 0.438 282 Q N 0.413 120.199 119.800 -0.023 0.000 2.309 282 Q HA 0.708 5.028 4.340 -0.033 0.000 0.273 282 Q C -1.294 174.728 176.000 0.037 0.000 1.040 282 Q CA -0.103 55.726 55.803 0.044 0.000 0.834 282 Q CB 2.461 31.277 28.738 0.129 0.000 1.345 282 Q HN 0.273 nan 8.270 nan 0.000 0.414 283 S N 2.104 117.825 115.700 0.034 0.000 2.609 283 S HA 0.269 4.719 4.470 -0.033 0.000 0.250 283 S C -1.926 172.701 174.600 0.046 0.000 1.112 283 S CA -0.595 57.628 58.200 0.038 0.000 1.102 283 S CB 0.445 63.639 63.200 -0.010 0.000 1.124 283 S HN 0.514 nan 8.310 nan 0.000 0.460 284 D N 4.066 124.508 120.400 0.071 0.000 2.462 284 D HA 0.310 4.930 4.640 -0.033 0.000 0.245 284 D C -0.360 175.985 176.300 0.075 0.000 1.122 284 D CA -0.410 53.633 54.000 0.071 0.000 0.864 284 D CB 1.037 41.891 40.800 0.089 0.000 1.098 284 D HN 0.622 nan 8.370 nan 0.000 0.541 285 N N 1.900 120.637 118.700 0.062 0.000 2.714 285 N HA -0.229 4.491 4.740 -0.033 0.000 0.252 285 N C 1.114 176.662 175.510 0.063 0.000 1.014 285 N CA 1.230 54.323 53.050 0.071 0.000 0.735 285 N CB -0.878 37.668 38.487 0.099 0.000 0.924 285 N HN 0.932 nan 8.380 nan 0.000 0.540 286 G N -1.424 107.395 108.800 0.032 0.000 2.199 286 G HA2 -0.319 3.621 3.960 -0.033 0.000 0.254 286 G HA3 -0.319 3.621 3.960 -0.033 0.000 0.254 286 G C 0.036 174.938 174.900 0.003 0.000 0.982 286 G CA 0.430 45.526 45.100 -0.006 0.000 0.632 286 G HN 0.409 nan 8.290 nan 0.000 0.529 287 L N 1.611 122.871 121.223 0.061 0.000 2.255 287 L HA 0.547 4.867 4.340 -0.033 0.000 0.289 287 L C 0.284 177.244 176.870 0.151 0.000 1.046 287 L CA -0.480 54.425 54.840 0.109 0.000 0.816 287 L CB 0.893 43.029 42.059 0.128 0.000 1.197 287 L HN 0.238 nan 8.230 nan 0.000 0.427 288 E N 2.784 123.118 120.200 0.223 0.000 2.281 288 E HA 0.699 5.029 4.350 -0.033 0.000 0.262 288 E C -1.184 175.671 176.600 0.425 0.000 0.933 288 E CA -0.968 55.620 56.400 0.313 0.000 0.809 288 E CB 3.231 33.194 29.700 0.438 0.000 1.242 288 E HN 0.179 nan 8.360 nan 0.000 0.418 289 V N 1.553 121.697 119.914 0.384 0.000 2.577 289 V HA 0.334 4.434 4.120 -0.033 0.000 0.303 289 V C -1.450 174.886 176.094 0.403 0.000 1.042 289 V CA -0.835 61.705 62.300 0.399 0.000 0.872 289 V CB 0.977 32.954 31.823 0.256 0.000 0.998 289 V HN 0.599 nan 8.190 nan 0.000 0.423 290 W N 2.837 124.245 121.300 0.180 0.000 2.666 290 W HA 0.878 5.518 4.660 -0.034 0.000 0.334 290 W C 0.042 176.624 176.519 0.105 0.000 1.051 290 W CA -0.420 57.009 57.345 0.141 0.000 1.224 290 W CB 2.127 31.680 29.460 0.155 0.000 1.405 290 W HN 0.756 nan 8.180 nan 0.000 0.513 291 A N 1.301 124.276 122.820 0.258 0.000 2.610 291 A HA 0.965 5.265 4.320 -0.033 0.000 0.291 291 A C -0.751 176.895 177.584 0.103 0.000 1.086 291 A CA -0.324 51.808 52.037 0.157 0.000 0.677 291 A CB 1.440 20.502 19.000 0.104 0.000 1.278 291 A HN 1.117 nan 8.150 nan 0.000 0.414 292 G N 0.017 108.855 108.800 0.064 0.000 2.601 292 G HA2 0.726 4.665 3.960 -0.033 0.000 0.291 292 G HA3 0.726 4.665 3.960 -0.033 0.000 0.291 292 G C -3.484 171.423 174.900 0.011 0.000 1.456 292 G CA -0.885 44.240 45.100 0.041 0.000 0.804 292 G HN 0.610 nan 8.290 nan 0.000 0.499 293 P HA 0.555 nan 4.420 nan 0.000 0.277 293 P C -0.538 176.760 177.300 -0.003 0.000 1.240 293 P CA -0.312 62.781 63.100 -0.011 0.000 0.798 293 P CB 1.913 33.608 31.700 -0.009 0.000 0.979 294 L N 0.490 121.703 121.223 -0.016 0.000 2.230 294 L HA 0.440 4.760 4.340 -0.033 0.000 0.255 294 L C 1.017 177.880 176.870 -0.011 0.000 1.039 294 L CA -1.082 53.751 54.840 -0.012 0.000 0.846 294 L CB 1.569 43.613 42.059 -0.024 0.000 1.419 294 L HN 0.403 nan 8.230 nan 0.000 0.435 295 S N -0.825 114.870 115.700 -0.008 0.000 2.580 295 S HA 0.088 4.538 4.470 -0.033 0.000 0.266 295 S C 0.259 174.851 174.600 -0.014 0.000 1.354 295 S CA -0.111 58.086 58.200 -0.006 0.000 1.008 295 S CB 0.245 63.444 63.200 -0.002 0.000 0.898 295 S HN 0.730 nan 8.310 nan 0.000 0.555 296 N N 1.487 120.180 118.700 -0.012 0.000 2.721 296 N HA -0.189 4.531 4.740 -0.033 0.000 0.249 296 N C -0.442 175.054 175.510 -0.023 0.000 1.072 296 N CA 0.942 53.983 53.050 -0.015 0.000 0.710 296 N CB -1.990 36.488 38.487 -0.015 0.000 0.993 296 N HN 0.722 nan 8.380 nan 0.000 0.547 297 N N -2.784 115.900 118.700 -0.026 0.000 2.753 297 N HA -0.229 4.491 4.740 -0.033 0.000 0.251 297 N C -0.253 175.223 175.510 -0.056 0.000 1.097 297 N CA 1.347 54.374 53.050 -0.038 0.000 0.786 297 N CB -0.768 37.698 38.487 -0.034 0.000 1.137 297 N HN 0.626 nan 8.380 nan 0.000 0.566 298 R N 0.562 121.030 120.500 -0.053 0.000 2.546 298 R HA 0.472 4.792 4.340 -0.033 0.000 0.266 298 R C 0.400 176.654 176.300 -0.077 0.000 1.086 298 R CA -0.324 55.735 56.100 -0.069 0.000 1.160 298 R CB 0.811 31.080 30.300 -0.052 0.000 1.138 298 R HN -0.114 nan 8.270 nan 0.000 0.567 299 K N 0.182 120.525 120.400 -0.096 0.000 2.426 299 K HA 0.533 4.833 4.320 -0.033 0.000 0.251 299 K C -1.188 175.382 176.600 -0.050 0.000 0.941 299 K CA -0.836 55.398 56.287 -0.089 0.000 0.808 299 K CB 2.460 34.865 32.500 -0.158 0.000 1.265 299 K HN 0.687 nan 8.250 nan 0.000 0.432 300 A N 1.484 124.296 122.820 -0.014 0.000 2.330 300 A HA 0.732 5.032 4.320 -0.033 0.000 0.327 300 A C -0.807 176.819 177.584 0.070 0.000 1.155 300 A CA -0.655 51.395 52.037 0.022 0.000 0.803 300 A CB 0.882 19.889 19.000 0.011 0.000 1.208 300 A HN 0.317 nan 8.150 nan 0.000 0.477 301 V N 2.470 122.462 119.914 0.130 0.000 2.760 301 V HA 0.533 4.633 4.120 -0.033 0.000 0.309 301 V C -0.741 175.510 176.094 0.261 0.000 1.077 301 V CA -0.541 61.884 62.300 0.208 0.000 0.910 301 V CB 1.892 33.853 31.823 0.230 0.000 1.008 301 V HN 0.692 nan 8.190 nan 0.000 0.424 302 V N 5.469 125.548 119.914 0.274 0.000 2.531 302 V HA 0.504 4.604 4.120 -0.033 0.000 0.301 302 V C -0.473 175.821 176.094 0.334 0.000 1.034 302 V CA -0.508 61.933 62.300 0.236 0.000 0.865 302 V CB 1.938 33.816 31.823 0.091 0.000 0.995 302 V HN 0.661 nan 8.190 nan 0.000 0.424 303 L N 4.387 125.807 121.223 0.329 0.000 2.265 303 L HA 0.471 4.791 4.340 -0.033 0.000 0.289 303 L C -1.084 176.019 176.870 0.387 0.000 1.033 303 L CA -0.184 54.875 54.840 0.365 0.000 0.814 303 L CB 1.199 43.469 42.059 0.352 0.000 1.203 303 L HN 0.635 nan 8.230 nan 0.000 0.423 304 W N 5.153 126.577 121.300 0.206 0.000 2.411 304 W HA 0.303 4.943 4.660 -0.032 0.000 0.317 304 W C -0.374 176.252 176.519 0.179 0.000 1.030 304 W CA -1.312 56.131 57.345 0.163 0.000 1.239 304 W CB 1.286 30.815 29.460 0.115 0.000 1.304 304 W HN 0.351 nan 8.180 nan 0.000 0.437 305 N N 4.747 123.703 118.700 0.427 0.000 2.469 305 N HA 0.167 4.887 4.740 -0.033 0.000 0.239 305 N C 0.478 176.034 175.510 0.076 0.000 1.053 305 N CA 0.088 53.245 53.050 0.178 0.000 0.937 305 N CB 0.464 39.040 38.487 0.148 0.000 1.163 305 N HN 0.513 nan 8.380 nan 0.000 0.509 306 R N 1.248 121.688 120.500 -0.101 0.000 2.356 306 R HA 0.174 4.494 4.340 -0.033 0.000 0.234 306 R C 0.090 176.403 176.300 0.022 0.000 0.929 306 R CA -0.157 55.896 56.100 -0.079 0.000 1.084 306 R CB 0.365 30.471 30.300 -0.323 0.000 1.105 306 R HN 0.517 nan 8.270 nan 0.000 0.515 307 Q N -0.145 119.601 119.800 -0.091 0.000 2.180 307 Q HA 0.142 4.462 4.340 -0.033 0.000 0.241 307 Q C 0.913 176.722 176.000 -0.318 0.000 0.970 307 Q CA 0.036 55.645 55.803 -0.322 0.000 0.919 307 Q CB 1.720 29.948 28.738 -0.850 0.000 1.222 307 Q HN 0.091 nan 8.270 nan 0.000 0.482 308 S N -0.825 114.623 115.700 -0.420 0.000 2.605 308 S HA 0.101 4.551 4.470 -0.033 0.000 0.217 308 S C 0.078 174.559 174.600 -0.198 0.000 0.958 308 S CA -0.136 57.874 58.200 -0.316 0.000 0.919 308 S CB -0.298 62.806 63.200 -0.159 0.000 0.780 308 S HN 0.471 nan 8.310 nan 0.000 0.507 309 Y N -1.074 119.196 120.300 -0.049 0.000 2.545 309 Y HA 0.764 5.294 4.550 -0.033 0.000 0.348 309 Y C -0.263 175.631 175.900 -0.009 0.000 1.002 309 Y CA -2.178 55.901 58.100 -0.036 0.000 1.039 309 Y CB 0.345 38.794 38.460 -0.018 0.000 1.271 309 Y HN -0.080 nan 8.280 nan 0.000 0.467 310 Q N 1.618 121.535 119.800 0.195 0.000 2.315 310 Q HA 0.533 4.853 4.340 -0.033 0.000 0.289 310 Q C -1.066 175.071 176.000 0.228 0.000 1.044 310 Q CA 0.783 56.669 55.803 0.139 0.000 0.920 310 Q CB 0.438 29.231 28.738 0.092 0.000 1.214 310 Q HN 0.993 nan 8.270 nan 0.000 0.392 311 A N 2.958 125.880 122.820 0.171 0.000 2.594 311 A HA 0.620 4.919 4.320 -0.033 0.000 0.295 311 A C -0.998 176.670 177.584 0.140 0.000 1.071 311 A CA -0.745 51.408 52.037 0.193 0.000 0.685 311 A CB 1.715 20.864 19.000 0.249 0.000 1.285 311 A HN 0.634 nan 8.150 nan 0.000 0.405 312 T N 1.996 116.626 114.554 0.126 0.000 2.771 312 T HA 0.569 4.899 4.350 -0.033 0.000 0.291 312 T C -0.159 174.613 174.700 0.119 0.000 0.954 312 T CA 0.313 62.478 62.100 0.108 0.000 1.045 312 T CB -0.058 68.860 68.868 0.083 0.000 0.917 312 T HN 0.392 nan 8.240 nan 0.000 0.484 313 I N 2.603 123.249 120.570 0.127 0.000 2.474 313 I HA 0.380 4.530 4.170 -0.033 0.000 0.294 313 I C 0.031 176.207 176.117 0.099 0.000 1.005 313 I CA -0.765 60.617 61.300 0.136 0.000 1.113 313 I CB 2.213 40.322 38.000 0.182 0.000 1.289 313 I HN 0.479 nan 8.210 nan 0.000 0.436 314 T N 4.721 119.303 114.554 0.047 0.000 2.809 314 T HA 0.551 4.881 4.350 -0.033 0.000 0.284 314 T C -0.225 174.354 174.700 -0.202 0.000 0.992 314 T CA -0.506 61.537 62.100 -0.094 0.000 0.957 314 T CB 1.523 70.281 68.868 -0.184 0.000 0.942 314 T HN 0.651 nan 8.240 nan 0.000 0.439 315 A N 3.929 126.689 122.820 -0.101 0.000 2.269 315 A HA 0.522 4.822 4.320 -0.033 0.000 0.302 315 A C -0.084 177.486 177.584 -0.023 0.000 1.266 315 A CA -0.611 51.435 52.037 0.014 0.000 0.894 315 A CB 0.087 19.189 19.000 0.169 0.000 1.147 315 A HN 0.857 nan 8.150 nan 0.000 0.537 316 H N 1.925 121.135 119.070 0.234 0.000 2.502 316 H HA 0.072 4.608 4.556 -0.033 0.000 0.327 316 H C 0.496 176.066 175.328 0.404 0.000 1.099 316 H CA -0.247 55.950 56.048 0.249 0.000 1.323 316 H CB 0.832 30.680 29.762 0.144 0.000 1.450 316 H HN 0.947 nan 8.280 nan 0.000 0.502 317 W N 1.860 123.231 121.300 0.119 0.000 2.304 317 W HA -0.281 4.359 4.660 -0.033 0.000 0.315 317 W C 2.353 178.914 176.519 0.070 0.000 1.233 317 W CA 1.460 58.846 57.345 0.069 0.000 1.261 317 W CB 0.024 29.513 29.460 0.049 0.000 1.150 317 W HN 0.591 nan 8.180 nan 0.000 0.494 318 S N 0.026 115.921 115.700 0.326 0.000 2.419 318 S HA -0.195 4.255 4.470 -0.033 0.000 0.235 318 S C 1.254 175.932 174.600 0.129 0.000 1.019 318 S CA 1.368 59.675 58.200 0.177 0.000 0.982 318 S CB -0.652 62.624 63.200 0.126 0.000 0.789 318 S HN 0.286 nan 8.310 nan 0.000 0.490 319 N N 1.717 120.517 118.700 0.167 0.000 2.392 319 N HA 0.204 4.924 4.740 -0.033 0.000 0.177 319 N C 1.462 177.022 175.510 0.083 0.000 1.066 319 N CA 1.077 54.198 53.050 0.118 0.000 0.895 319 N CB 0.020 38.600 38.487 0.155 0.000 0.988 319 N HN 0.781 nan 8.380 nan 0.000 0.457 320 I N -3.551 117.066 120.570 0.078 0.000 3.904 320 I HA 0.434 4.584 4.170 -0.033 0.000 0.333 320 I C 0.740 176.821 176.117 -0.059 0.000 1.361 320 I CA -0.160 61.143 61.300 0.005 0.000 1.116 320 I CB 0.047 38.031 38.000 -0.027 0.000 1.028 320 I HN -0.083 nan 8.210 nan 0.000 0.398 321 G N 1.973 110.753 108.800 -0.033 0.000 2.132 321 G HA2 -0.188 3.752 3.960 -0.033 0.000 0.228 321 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.228 321 G C -0.302 174.543 174.900 -0.092 0.000 1.000 321 G CA 0.048 45.117 45.100 -0.052 0.000 0.693 321 G HN 0.404 nan 8.290 nan 0.000 0.515 322 L N -0.028 121.128 121.223 -0.111 0.000 2.362 322 L HA 0.806 5.126 4.340 -0.033 0.000 0.271 322 L C 0.795 177.698 176.870 0.054 0.000 1.002 322 L CA -0.844 53.908 54.840 -0.147 0.000 0.818 322 L CB 2.037 43.760 42.059 -0.560 0.000 1.298 322 L HN 0.293 nan 8.230 nan 0.000 0.420 323 A N 1.293 124.163 122.820 0.083 0.000 2.407 323 A HA 0.417 4.717 4.320 -0.033 0.000 0.248 323 A C 1.283 179.032 177.584 0.275 0.000 1.082 323 A CA 0.343 52.463 52.037 0.139 0.000 0.785 323 A CB 0.659 19.712 19.000 0.089 0.000 1.020 323 A HN 0.990 nan 8.150 nan 0.000 0.489 324 G N 0.611 109.547 108.800 0.227 0.000 2.485 324 G HA2 -0.184 3.756 3.960 -0.033 0.000 0.221 324 G HA3 -0.184 3.756 3.960 -0.033 0.000 0.221 324 G C 1.305 176.297 174.900 0.155 0.000 1.115 324 G CA 1.375 46.596 45.100 0.201 0.000 0.751 324 G HN 1.332 nan 8.290 nan 0.000 0.567 325 S N -0.407 115.377 115.700 0.140 0.000 2.743 325 S HA 0.393 4.843 4.470 -0.033 0.000 0.230 325 S C 0.151 174.834 174.600 0.138 0.000 0.950 325 S CA -0.488 57.773 58.200 0.102 0.000 0.976 325 S CB 0.439 63.679 63.200 0.067 0.000 0.779 325 S HN -0.034 nan 8.310 nan 0.000 0.487 326 V N 2.392 122.454 119.914 0.245 0.000 2.333 326 V HA 0.678 4.778 4.120 -0.033 0.000 0.274 326 V C 0.525 176.823 176.094 0.339 0.000 1.028 326 V CA -0.653 61.790 62.300 0.239 0.000 0.851 326 V CB 0.355 32.281 31.823 0.172 0.000 1.000 326 V HN 0.592 nan 8.190 nan 0.000 0.456 327 A N 5.595 128.530 122.820 0.192 0.000 2.327 327 A HA 0.840 5.140 4.320 -0.033 0.000 0.283 327 A C -0.110 177.562 177.584 0.146 0.000 1.127 327 A CA -0.234 51.907 52.037 0.173 0.000 0.810 327 A CB 1.122 20.176 19.000 0.091 0.000 1.066 327 A HN 1.373 nan 8.150 nan 0.000 0.492 328 V N -0.599 119.409 119.914 0.156 0.000 3.182 328 V HA 0.850 4.950 4.120 -0.033 0.000 0.308 328 V C -0.334 175.763 176.094 0.005 0.000 1.240 328 V CA -0.616 61.722 62.300 0.063 0.000 1.063 328 V CB 1.573 33.414 31.823 0.031 0.000 1.076 328 V HN 0.723 nan 8.190 nan 0.000 0.446 329 T N 2.260 116.783 114.554 -0.052 0.000 2.758 329 T HA 0.788 5.118 4.350 -0.033 0.000 0.285 329 T C -0.029 174.554 174.700 -0.196 0.000 0.981 329 T CA 0.302 62.338 62.100 -0.107 0.000 0.965 329 T CB 0.984 69.817 68.868 -0.060 0.000 0.927 329 T HN 1.352 nan 8.240 nan 0.000 0.448 330 A N 3.476 126.036 122.820 -0.433 0.000 2.290 330 A HA 0.761 5.061 4.320 -0.033 0.000 0.310 330 A C 0.110 177.454 177.584 -0.399 0.000 1.202 330 A CA -0.680 51.029 52.037 -0.547 0.000 0.837 330 A CB 0.509 18.853 19.000 -1.094 0.000 1.139 330 A HN 0.649 nan 8.150 nan 0.000 0.509 331 R N 2.267 122.727 120.500 -0.068 0.000 2.288 331 R HA 0.272 4.592 4.340 -0.033 0.000 0.326 331 R C -1.107 175.311 176.300 0.197 0.000 0.959 331 R CA -0.402 55.737 56.100 0.065 0.000 0.834 331 R CB 0.762 31.074 30.300 0.020 0.000 1.157 331 R HN 0.707 nan 8.270 nan 0.000 0.470 332 D N 5.404 125.982 120.400 0.298 0.000 2.338 332 D HA 0.026 4.646 4.640 -0.033 0.000 0.255 332 D C 0.863 177.100 176.300 -0.105 0.000 1.237 332 D CA 0.012 54.099 54.000 0.145 0.000 0.883 332 D CB 0.852 41.812 40.800 0.268 0.000 1.087 332 D HN 0.663 nan 8.370 nan 0.000 0.485 333 L N 2.734 123.791 121.223 -0.276 0.000 2.201 333 L HA -0.075 4.245 4.340 -0.033 0.000 0.212 333 L C 1.586 177.925 176.870 -0.884 0.000 1.105 333 L CA 0.726 55.254 54.840 -0.521 0.000 0.775 333 L CB -0.178 41.539 42.059 -0.570 0.000 0.913 333 L HN 0.508 nan 8.230 nan 0.000 0.440 334 W N -0.593 120.477 121.300 -0.383 0.000 2.576 334 W HA 0.132 4.772 4.660 -0.033 0.000 0.275 334 W C 2.509 178.841 176.519 -0.312 0.000 1.241 334 W CA 0.484 57.621 57.345 -0.348 0.000 1.328 334 W CB 0.008 29.370 29.460 -0.163 0.000 1.092 334 W HN -0.036 nan 8.180 nan 0.000 0.586 335 A N -0.981 121.822 122.820 -0.027 0.000 2.132 335 A HA 0.006 4.306 4.320 -0.033 0.000 0.213 335 A C 0.256 177.906 177.584 0.111 0.000 1.154 335 A CA 0.578 52.660 52.037 0.073 0.000 0.753 335 A CB -0.688 18.370 19.000 0.097 0.000 0.826 335 A HN 0.402 nan 8.150 nan 0.000 0.469 336 H N 0.313 119.427 119.070 0.074 0.000 2.748 336 H HA -0.134 4.401 4.556 -0.034 0.000 0.322 336 H C -0.125 175.250 175.328 0.078 0.000 1.208 336 H CA 0.855 56.931 56.048 0.047 0.000 1.151 336 H CB -2.097 27.683 29.762 0.031 0.000 1.505 336 H HN 0.728 nan 8.280 nan 0.000 0.429 337 S N -1.106 114.701 115.700 0.178 0.000 2.564 337 S HA 0.783 5.233 4.470 -0.033 0.000 0.274 337 S C -0.149 174.608 174.600 0.261 0.000 1.124 337 S CA -0.768 57.553 58.200 0.201 0.000 0.869 337 S CB 3.435 66.752 63.200 0.195 0.000 1.105 337 S HN 0.192 nan 8.310 nan 0.000 0.472 338 S N 1.416 117.261 115.700 0.242 0.000 2.532 338 S HA 0.934 5.384 4.470 -0.033 0.000 0.301 338 S C -1.014 173.781 174.600 0.325 0.000 1.083 338 S CA -0.730 57.597 58.200 0.211 0.000 1.025 338 S CB 0.675 63.931 63.200 0.093 0.000 1.056 338 S HN 0.907 nan 8.310 nan 0.000 0.494 339 F N -0.884 119.116 119.950 0.082 0.000 2.693 339 F HA 0.871 5.377 4.527 -0.034 0.000 0.309 339 F C -0.559 175.279 175.800 0.063 0.000 1.129 339 F CA -1.713 56.328 58.000 0.067 0.000 0.948 339 F CB 0.465 39.506 39.000 0.069 0.000 1.315 339 F HN 0.612 nan 8.300 nan 0.000 0.447 340 A N 1.284 124.201 122.820 0.163 0.000 2.388 340 A HA 0.867 5.166 4.320 -0.033 0.000 0.257 340 A C -0.328 177.318 177.584 0.104 0.000 1.095 340 A CA 0.240 52.317 52.037 0.067 0.000 0.791 340 A CB -0.036 19.017 19.000 0.087 0.000 1.029 340 A HN 1.991 nan 8.150 nan 0.000 0.489 341 A N 1.319 124.167 122.820 0.047 0.000 2.594 341 A HA 0.776 5.076 4.320 -0.033 0.000 0.295 341 A C -0.793 176.852 177.584 0.102 0.000 1.071 341 A CA -0.402 51.683 52.037 0.079 0.000 0.685 341 A CB 1.546 20.610 19.000 0.106 0.000 1.285 341 A HN 1.187 nan 8.150 nan 0.000 0.405 342 Q N -0.008 119.685 119.800 -0.177 0.000 2.503 342 Q HA 0.475 4.795 4.340 -0.033 0.000 0.268 342 Q C 0.471 175.884 176.000 -0.978 0.000 0.982 342 Q CA 0.588 56.175 55.803 -0.360 0.000 0.907 342 Q CB 1.431 30.109 28.738 -0.101 0.000 1.467 342 Q HN 2.594 nan 8.270 nan 0.000 0.394 343 G N 2.425 110.182 108.800 -1.738 0.000 2.990 343 G HA2 -0.360 3.580 3.960 -0.033 0.000 0.225 343 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.225 343 G C -0.255 173.903 174.900 -1.236 0.000 1.304 343 G CA 0.905 45.273 45.100 -1.221 0.000 0.816 343 G HN 0.999 nan 8.290 nan 0.000 0.528 344 Q N -1.176 117.872 119.800 -1.253 0.000 2.829 344 Q HA 0.718 5.038 4.340 -0.033 0.000 0.296 344 Q C -1.671 174.091 176.000 -0.396 0.000 0.893 344 Q CA -1.084 54.343 55.803 -0.626 0.000 0.772 344 Q CB 1.147 29.720 28.738 -0.274 0.000 1.489 344 Q HN 0.627 nan 8.270 nan 0.000 0.420 345 I N 1.536 122.046 120.570 -0.099 0.000 2.478 345 I HA 0.445 4.595 4.170 -0.033 0.000 0.287 345 I C -1.025 175.078 176.117 -0.024 0.000 1.042 345 I CA -0.665 60.617 61.300 -0.028 0.000 1.067 345 I CB 2.341 40.326 38.000 -0.026 0.000 1.233 345 I HN 0.615 nan 8.210 nan 0.000 0.431 346 S N 4.410 120.104 115.700 -0.010 0.000 2.503 346 S HA 0.915 5.364 4.470 -0.033 0.000 0.301 346 S C -0.551 174.085 174.600 0.059 0.000 1.087 346 S CA -0.627 57.584 58.200 0.019 0.000 1.042 346 S CB 2.133 65.333 63.200 0.000 0.000 1.043 346 S HN 0.735 nan 8.310 nan 0.000 0.489 347 A N 1.399 124.280 122.820 0.102 0.000 2.589 347 A HA 0.744 5.044 4.320 -0.033 0.000 0.296 347 A C -0.579 177.074 177.584 0.115 0.000 1.062 347 A CA -0.657 51.453 52.037 0.121 0.000 0.686 347 A CB 1.465 20.597 19.000 0.221 0.000 1.282 347 A HN 0.611 nan 8.150 nan 0.000 0.404 348 S N 0.704 116.458 115.700 0.090 0.000 2.474 348 S HA 0.533 4.983 4.470 -0.033 0.000 0.276 348 S C -0.418 174.239 174.600 0.095 0.000 1.227 348 S CA -0.264 57.987 58.200 0.085 0.000 1.050 348 S CB -0.200 63.036 63.200 0.060 0.000 0.939 348 S HN 0.976 nan 8.310 nan 0.000 0.490 349 V N 4.790 124.769 119.914 0.108 0.000 2.459 349 V HA 0.695 4.795 4.120 -0.033 0.000 0.295 349 V C 0.651 176.794 176.094 0.082 0.000 1.029 349 V CA -0.988 61.377 62.300 0.108 0.000 0.874 349 V CB 1.196 33.111 31.823 0.153 0.000 0.985 349 V HN 1.043 nan 8.190 nan 0.000 0.438 350 A N 6.354 129.207 122.820 0.055 0.000 2.366 350 A HA 0.601 4.901 4.320 -0.033 0.000 0.249 350 A C -2.440 175.152 177.584 0.012 0.000 1.084 350 A CA -1.314 50.735 52.037 0.020 0.000 0.794 350 A CB -0.274 18.721 19.000 -0.008 0.000 1.034 350 A HN 0.692 nan 8.150 nan 0.000 0.491 351 P HA 0.055 nan 4.420 nan 0.000 0.261 351 P C -0.028 177.222 177.300 -0.083 0.000 1.183 351 P CA 1.013 64.034 63.100 -0.131 0.000 0.761 351 P CB -0.202 31.344 31.700 -0.257 0.000 0.785 352 H N -1.674 117.293 119.070 -0.172 0.000 3.612 352 H HA -0.236 4.300 4.556 -0.034 0.000 0.212 352 H C 0.650 176.079 175.328 0.168 0.000 1.041 352 H CA 0.381 56.331 56.048 -0.162 0.000 1.205 352 H CB -0.669 28.664 29.762 -0.716 0.000 1.159 352 H HN 0.490 nan 8.280 nan 0.000 0.323 353 D N 0.122 120.659 120.400 0.229 0.000 2.511 353 D HA 0.502 5.122 4.640 -0.033 0.000 0.276 353 D C 0.613 177.045 176.300 0.219 0.000 1.220 353 D CA 0.294 54.380 54.000 0.144 0.000 1.077 353 D CB 1.537 42.354 40.800 0.027 0.000 1.126 353 D HN 0.336 nan 8.370 nan 0.000 0.583 354 C N -1.289 118.047 119.300 0.060 0.000 3.332 354 C HA 0.779 5.219 4.460 -0.033 0.000 0.329 354 C C -1.578 173.435 174.990 0.039 0.000 1.434 354 C CA -0.912 58.154 59.018 0.081 0.000 1.314 354 C CB 1.708 29.415 27.740 -0.054 0.000 1.664 354 C HN 0.414 nan 8.230 nan 0.000 0.457 355 K N 1.190 121.640 120.400 0.082 0.000 2.427 355 K HA 0.660 4.960 4.320 -0.033 0.000 0.252 355 K C -1.380 175.168 176.600 -0.087 0.000 0.931 355 K CA -0.308 55.970 56.287 -0.014 0.000 0.793 355 K CB 1.951 34.492 32.500 0.068 0.000 1.211 355 K HN 1.008 nan 8.250 nan 0.000 0.426 356 M N 3.020 122.474 119.600 -0.244 0.000 2.327 356 M HA 0.472 4.932 4.480 -0.033 0.000 0.298 356 M C -1.826 174.213 176.300 -0.435 0.000 1.065 356 M CA -0.576 54.614 55.300 -0.184 0.000 0.916 356 M CB 1.388 33.995 32.600 0.011 0.000 1.630 356 M HN 0.561 nan 8.290 nan 0.000 0.442 357 Y N 2.342 122.685 120.300 0.071 0.000 2.581 357 Y HA 0.750 5.280 4.550 -0.033 0.000 0.345 357 Y C -0.865 175.023 175.900 -0.020 0.000 1.036 357 Y CA -1.079 57.042 58.100 0.034 0.000 1.042 357 Y CB 1.972 40.478 38.460 0.077 0.000 1.289 357 Y HN 0.343 nan 8.280 nan 0.000 0.471 358 V N 3.520 123.506 119.914 0.121 0.000 2.487 358 V HA 0.429 4.529 4.120 -0.033 0.000 0.298 358 V C -0.717 175.369 176.094 -0.014 0.000 1.028 358 V CA -0.844 61.469 62.300 0.022 0.000 0.860 358 V CB 1.596 33.408 31.823 -0.018 0.000 0.991 358 V HN 0.531 nan 8.190 nan 0.000 0.427 359 L N 4.352 125.536 121.223 -0.065 0.000 2.272 359 L HA 0.587 4.906 4.340 -0.033 0.000 0.289 359 L C 0.010 176.814 176.870 -0.110 0.000 1.032 359 L CA -0.218 54.547 54.840 -0.125 0.000 0.810 359 L CB 1.637 43.553 42.059 -0.237 0.000 1.205 359 L HN 0.534 nan 8.230 nan 0.000 0.422 360 T N 3.574 118.075 114.554 -0.089 0.000 2.821 360 T HA 0.333 4.663 4.350 -0.033 0.000 0.307 360 T C -2.462 172.206 174.700 -0.053 0.000 1.034 360 T CA -1.433 60.628 62.100 -0.064 0.000 0.953 360 T CB 1.388 70.229 68.868 -0.045 0.000 0.968 360 T HN 0.258 nan 8.240 nan 0.000 0.462 361 P HA 0.102 nan 4.420 nan 0.000 0.266 361 P C 0.130 177.425 177.300 -0.009 0.000 1.195 361 P CA -0.268 62.815 63.100 -0.029 0.000 0.768 361 P CB 0.504 32.182 31.700 -0.037 0.000 0.838 362 N N 0.000 118.706 118.700 0.010 0.000 1.763 362 N HA 0.000 4.720 4.740 -0.033 0.000 0.220 362 N CA 0.000 53.058 53.050 0.013 0.000 0.885 362 N CB 0.000 38.502 38.487 0.025 0.000 1.341 362 N HN 0.000 nan 8.380 nan 0.000 0.667