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 2pb1_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.740 177.584 0.261 0.000 1.274 7 A CA 0.000 52.141 52.037 0.174 0.000 0.836 7 A CB 0.000 19.110 19.000 0.182 0.000 0.831 8 W N 0.463 121.723 121.300 -0.066 0.000 3.296 8 W HA 0.500 5.160 4.660 0.000 0.000 0.314 8 W C -2.498 173.882 176.519 -0.233 0.000 1.238 8 W CA -0.204 57.015 57.345 -0.210 0.000 1.193 8 W CB 1.514 30.751 29.460 -0.371 0.000 1.383 8 W HN 0.082 nan 8.180 nan 0.000 0.545 9 D N 3.457 123.319 120.400 -0.896 0.000 2.460 9 D HA 0.178 4.818 4.640 0.000 0.000 0.232 9 D C 0.168 176.039 176.300 -0.715 0.000 1.079 9 D CA -0.279 53.378 54.000 -0.572 0.000 0.864 9 D CB 0.468 41.008 40.800 -0.434 0.000 1.048 9 D HN 0.286 nan 8.370 nan 0.000 0.523 10 Y N 1.419 121.378 120.300 -0.567 0.000 2.509 10 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 10 Y C 1.800 177.326 175.900 -0.623 0.000 1.133 10 Y CA 0.663 58.325 58.100 -0.730 0.000 1.283 10 Y CB 0.343 37.836 38.460 -1.612 0.000 1.001 10 Y HN 0.395 nan 8.280 nan 0.000 0.555 11 D N -0.642 119.636 120.400 -0.204 0.000 2.137 11 D HA -0.108 4.532 4.640 0.000 0.000 0.202 11 D C 1.323 177.598 176.300 -0.042 0.000 0.970 11 D CA 1.076 55.104 54.000 0.047 0.000 0.837 11 D CB -0.052 40.852 40.800 0.173 0.000 0.981 11 D HN 0.360 nan 8.370 nan 0.000 0.475 12 N N 0.269 118.877 118.700 -0.154 0.000 2.294 12 N HA 0.055 4.795 4.740 0.000 0.000 0.186 12 N C -0.130 175.235 175.510 -0.241 0.000 1.107 12 N CA 0.012 52.966 53.050 -0.159 0.000 0.884 12 N CB 0.675 39.072 38.487 -0.151 0.000 1.030 12 N HN 0.238 nan 8.380 nan 0.000 0.482 13 N N -0.018 118.430 118.700 -0.421 0.000 2.466 13 N HA 0.346 5.086 4.740 0.000 0.000 0.294 13 N C -1.113 174.301 175.510 -0.159 0.000 1.129 13 N CA -0.497 52.241 53.050 -0.520 0.000 0.931 13 N CB 2.805 40.428 38.487 -1.440 0.000 1.193 13 N HN -0.241 nan 8.380 nan 0.000 0.500 14 V N 2.743 122.658 119.914 0.003 0.000 2.495 14 V HA 0.431 4.551 4.120 0.000 0.000 0.298 14 V C -0.476 175.710 176.094 0.153 0.000 1.031 14 V CA -0.688 61.673 62.300 0.101 0.000 0.871 14 V CB 0.917 32.784 31.823 0.072 0.000 0.988 14 V HN 0.555 nan 8.190 nan 0.000 0.432 15 I N 7.354 127.899 120.570 -0.041 0.000 2.496 15 I HA 0.389 4.559 4.170 0.000 0.000 0.285 15 I C 0.436 176.138 176.117 -0.691 0.000 1.080 15 I CA 0.140 61.168 61.300 -0.453 0.000 1.404 15 I CB 0.643 38.112 38.000 -0.885 0.000 1.403 15 I HN 0.536 nan 8.210 nan 0.000 0.539 16 R N 4.988 125.063 120.500 -0.708 0.000 2.472 16 R HA 0.526 4.866 4.340 0.000 0.000 0.294 16 R C -0.276 175.557 176.300 -0.778 0.000 1.243 16 R CA -0.410 54.980 56.100 -1.185 0.000 1.023 16 R CB 1.710 31.657 30.300 -0.588 0.000 1.157 16 R HN 0.815 nan 8.270 nan 0.000 0.530 17 G N 0.594 108.976 108.800 -0.696 0.000 2.766 17 G HA2 0.665 4.625 3.960 0.000 0.000 0.288 17 G HA3 0.665 4.625 3.960 0.000 0.000 0.288 17 G C -1.090 173.795 174.900 -0.025 0.000 1.408 17 G CA -0.581 44.394 45.100 -0.209 0.000 0.852 17 G HN 0.249 nan 8.290 nan 0.000 0.487 18 V N -2.251 117.585 119.914 -0.130 0.000 3.007 18 V HA 0.618 4.738 4.120 0.000 0.000 0.311 18 V C -0.688 175.325 176.094 -0.135 0.000 1.120 18 V CA -1.484 60.761 62.300 -0.091 0.000 0.980 18 V CB 1.882 33.553 31.823 -0.253 0.000 1.033 18 V HN 0.645 nan 8.190 nan 0.000 0.429 19 N N 1.999 120.652 118.700 -0.078 0.000 2.530 19 N HA 0.463 5.203 4.740 0.000 0.000 0.277 19 N C -0.565 174.756 175.510 -0.314 0.000 1.168 19 N CA -0.335 52.605 53.050 -0.185 0.000 0.979 19 N CB 2.029 40.366 38.487 -0.251 0.000 1.141 19 N HN 0.700 nan 8.380 nan 0.000 0.459 20 L N 1.954 123.017 121.223 -0.266 0.000 2.783 20 L HA 0.291 4.631 4.340 0.000 0.000 0.235 20 L C 1.255 178.042 176.870 -0.139 0.000 1.260 20 L CA -0.619 54.102 54.840 -0.198 0.000 1.184 20 L CB 0.030 42.021 42.059 -0.114 0.000 1.472 20 L HN 0.457 nan 8.230 nan 0.000 0.426 21 G N -0.862 107.691 108.800 -0.413 0.000 2.569 21 G HA2 0.402 4.363 3.960 0.000 0.000 0.249 21 G HA3 0.402 4.363 3.960 0.000 0.000 0.249 21 G C 0.989 175.951 174.900 0.104 0.000 1.216 21 G CA 0.445 45.314 45.100 -0.386 0.000 0.845 21 G HN 0.634 nan 8.290 nan 0.000 0.568 22 G N -0.657 108.238 108.800 0.159 0.000 2.184 22 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 22 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 22 G C 0.903 175.827 174.900 0.040 0.000 0.975 22 G CA 1.056 46.188 45.100 0.055 0.000 0.642 22 G HN 0.714 nan 8.290 nan 0.000 0.536 23 W N 0.342 121.615 121.300 -0.045 0.000 2.720 23 W HA 0.475 5.135 4.660 0.000 0.000 0.301 23 W C 1.743 178.281 176.519 0.032 0.000 1.097 23 W CA 1.582 58.849 57.345 -0.129 0.000 1.573 23 W CB -0.537 28.697 29.460 -0.378 0.000 1.160 23 W HN 0.123 nan 8.180 nan 0.000 0.520 24 F N -0.093 119.956 119.950 0.165 0.000 2.749 24 F HA 0.260 4.787 4.527 0.000 0.000 0.300 24 F C 0.082 175.955 175.800 0.123 0.000 1.103 24 F CA -0.260 57.712 58.000 -0.048 0.000 1.342 24 F CB -0.817 37.939 39.000 -0.408 0.000 1.098 24 F HN -0.465 nan 8.300 nan 0.000 0.586 25 V N 2.304 122.412 119.914 0.323 0.000 2.482 25 V HA 0.284 4.404 4.120 0.000 0.000 0.295 25 V C -0.081 176.169 176.094 0.261 0.000 1.026 25 V CA -1.100 61.422 62.300 0.371 0.000 0.856 25 V CB 2.125 34.150 31.823 0.335 0.000 1.001 25 V HN -0.077 nan 8.190 nan 0.000 0.424 26 L N 4.629 125.974 121.223 0.204 0.000 2.410 26 L HA 0.401 4.741 4.340 0.000 0.000 0.273 26 L C 0.317 177.215 176.870 0.047 0.000 1.152 26 L CA 0.233 55.087 54.840 0.023 0.000 0.855 26 L CB 0.435 42.422 42.059 -0.119 0.000 1.129 26 L HN 0.663 nan 8.230 nan 0.000 0.463 27 E N 4.496 124.660 120.200 -0.060 0.000 2.216 27 E HA 0.216 4.566 4.350 0.000 0.000 0.260 27 E C -1.908 174.512 176.600 -0.300 0.000 0.880 27 E CA -1.771 54.554 56.400 -0.125 0.000 0.765 27 E CB 2.146 31.813 29.700 -0.053 0.000 1.174 27 E HN 0.328 nan 8.360 nan 0.000 0.417 28 P HA -0.239 nan 4.420 nan 0.000 0.216 28 P C 1.124 178.426 177.300 0.004 0.000 1.154 28 P CA 1.378 64.084 63.100 -0.656 0.000 0.865 28 P CB -0.097 31.060 31.700 -0.904 0.000 0.789 29 Y N -2.131 118.167 120.300 -0.004 0.000 2.421 29 Y HA 0.034 4.585 4.550 0.000 0.000 0.292 29 Y C 1.931 177.854 175.900 0.038 0.000 1.136 29 Y CA 0.896 59.021 58.100 0.041 0.000 1.255 29 Y CB -1.219 37.213 38.460 -0.047 0.000 0.991 29 Y HN -0.116 nan 8.280 nan 0.000 0.552 30 M N 0.282 119.544 119.600 -0.563 0.000 2.357 30 M HA 0.068 4.548 4.480 0.000 0.000 0.266 30 M C 0.495 176.725 176.300 -0.116 0.000 1.095 30 M CA 1.379 56.447 55.300 -0.387 0.000 1.156 30 M CB 0.207 32.555 32.600 -0.420 0.000 1.365 30 M HN 0.328 nan 8.290 nan 0.000 0.447 31 T N -2.176 112.288 114.554 -0.150 0.000 3.466 31 T HA 0.309 4.659 4.350 0.000 0.000 0.297 31 T C -2.333 172.434 174.700 0.113 0.000 1.640 31 T CA -1.550 60.489 62.100 -0.103 0.000 1.631 31 T CB 0.256 68.900 68.868 -0.373 0.000 0.928 31 T HN -0.029 nan 8.240 nan 0.000 0.688 32 P HA -0.136 nan 4.420 nan 0.000 0.222 32 P C 1.859 179.366 177.300 0.346 0.000 1.147 32 P CA 0.944 64.237 63.100 0.323 0.000 0.790 32 P CB 0.010 31.772 31.700 0.103 0.000 0.780 33 S N -0.156 115.667 115.700 0.205 0.000 2.419 33 S HA -0.105 4.365 4.470 0.000 0.000 0.233 33 S C 1.930 176.643 174.600 0.188 0.000 1.016 33 S CA 0.869 59.170 58.200 0.169 0.000 0.974 33 S CB -1.585 61.682 63.200 0.112 0.000 0.786 33 S HN 0.133 nan 8.310 nan 0.000 0.492 34 L N -1.232 120.108 121.223 0.195 0.000 2.395 34 L HA 0.220 4.560 4.340 0.000 0.000 0.218 34 L C 1.696 178.685 176.870 0.199 0.000 1.130 34 L CA 0.701 55.611 54.840 0.116 0.000 0.826 34 L CB -0.314 41.621 42.059 -0.206 0.000 0.941 34 L HN 0.271 nan 8.230 nan 0.000 0.451 35 F N -0.687 119.490 119.950 0.379 0.000 2.602 35 F HA 0.067 4.594 4.527 0.000 0.000 0.284 35 F C 2.330 178.457 175.800 0.546 0.000 1.111 35 F CA 0.060 58.361 58.000 0.503 0.000 1.405 35 F CB -0.026 39.125 39.000 0.252 0.000 1.121 35 F HN -0.102 nan 8.300 nan 0.000 0.603 36 E N 0.715 121.295 120.200 0.634 0.000 2.160 36 E HA -0.187 4.163 4.350 0.000 0.000 0.195 36 E C -0.798 175.958 176.600 0.259 0.000 0.991 36 E CA 1.301 57.980 56.400 0.466 0.000 0.810 36 E CB -1.141 28.736 29.700 0.295 0.000 0.742 36 E HN 0.281 nan 8.360 nan 0.000 0.466 37 P HA -0.163 nan 4.420 nan 0.000 0.220 37 P C 0.451 177.634 177.300 -0.194 0.000 1.144 37 P CA 1.105 64.134 63.100 -0.118 0.000 0.800 37 P CB -0.036 31.476 31.700 -0.314 0.000 0.772 38 F N -1.163 118.845 119.950 0.097 0.000 2.780 38 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 38 F C 1.455 177.309 175.800 0.091 0.000 1.146 38 F CA 0.360 58.401 58.000 0.067 0.000 1.428 38 F CB -0.780 38.254 39.000 0.057 0.000 1.115 38 F HN -0.088 nan 8.300 nan 0.000 0.583 39 Q N 0.786 120.748 119.800 0.270 0.000 2.373 39 Q HA 0.051 4.391 4.340 0.000 0.000 0.255 39 Q C -0.161 175.921 176.000 0.138 0.000 0.980 39 Q CA -0.111 55.824 55.803 0.220 0.000 0.882 39 Q CB 0.605 29.488 28.738 0.242 0.000 1.249 39 Q HN -0.000 nan 8.270 nan 0.000 0.438 40 N N 0.738 119.509 118.700 0.118 0.000 2.800 40 N HA 0.261 5.001 4.740 0.000 0.000 0.240 40 N C 0.130 175.684 175.510 0.073 0.000 1.096 40 N CA 0.841 53.940 53.050 0.081 0.000 0.877 40 N CB 0.481 39.011 38.487 0.071 0.000 1.138 40 N HN 0.798 nan 8.380 nan 0.000 0.509 41 G N 3.392 112.231 108.800 0.065 0.000 2.620 41 G HA2 -0.402 3.558 3.960 0.000 0.000 0.315 41 G HA3 -0.402 3.558 3.960 0.000 0.000 0.315 41 G C 0.653 175.597 174.900 0.074 0.000 1.179 41 G CA 0.433 45.569 45.100 0.059 0.000 0.971 41 G HN 0.578 nan 8.290 nan 0.000 0.544 42 N N 2.017 120.759 118.700 0.070 0.000 2.280 42 N HA 0.145 4.885 4.740 0.000 0.000 0.192 42 N C 0.013 175.581 175.510 0.097 0.000 1.109 42 N CA 0.627 53.724 53.050 0.079 0.000 0.855 42 N CB 0.280 38.803 38.487 0.061 0.000 0.974 42 N HN 0.539 nan 8.380 nan 0.000 0.482 43 D N 1.002 121.458 120.400 0.094 0.000 2.295 43 D HA 0.125 4.765 4.640 0.000 0.000 0.248 43 D C 0.469 176.844 176.300 0.125 0.000 1.154 43 D CA 0.088 54.145 54.000 0.094 0.000 0.857 43 D CB 0.864 41.708 40.800 0.073 0.000 1.117 43 D HN 0.009 nan 8.370 nan 0.000 0.468 44 Q N 1.562 121.442 119.800 0.134 0.000 2.247 44 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 44 Q C 1.593 177.639 176.000 0.077 0.000 0.872 44 Q CA -0.089 55.808 55.803 0.158 0.000 0.951 44 Q CB 0.436 29.308 28.738 0.223 0.000 1.099 44 Q HN 0.563 nan 8.270 nan 0.000 0.501 45 S N -0.405 115.331 115.700 0.060 0.000 2.419 45 S HA -0.096 4.374 4.470 0.000 0.000 0.233 45 S C 1.695 176.299 174.600 0.006 0.000 1.016 45 S CA 1.119 59.333 58.200 0.024 0.000 0.974 45 S CB -0.198 63.018 63.200 0.027 0.000 0.786 45 S HN 0.404 nan 8.310 nan 0.000 0.492 46 G N 0.749 109.570 108.800 0.035 0.000 3.189 46 G HA2 0.418 4.378 3.960 0.000 0.000 0.225 46 G HA3 0.418 4.378 3.960 0.000 0.000 0.225 46 G C 0.032 174.945 174.900 0.021 0.000 1.159 46 G CA -0.290 44.827 45.100 0.029 0.000 0.763 46 G HN 0.399 nan 8.290 nan 0.000 0.549 47 V N 2.293 122.216 119.914 0.015 0.000 2.508 47 V HA 0.199 4.319 4.120 0.000 0.000 0.281 47 V C -1.853 174.159 176.094 -0.136 0.000 1.041 47 V CA -1.623 60.672 62.300 -0.009 0.000 1.016 47 V CB 1.281 33.090 31.823 -0.023 0.000 0.984 47 V HN 0.063 nan 8.190 nan 0.000 0.478 48 P HA 0.051 nan 4.420 nan 0.000 0.268 48 P C 0.708 178.018 177.300 0.017 0.000 1.204 48 P CA 0.016 63.047 63.100 -0.116 0.000 0.768 48 P CB 0.680 32.281 31.700 -0.165 0.000 0.842 49 V N -0.975 118.899 119.914 -0.067 0.000 3.506 49 V HA 0.145 4.265 4.120 0.000 0.000 0.263 49 V C 0.134 176.193 176.094 -0.058 0.000 1.203 49 V CA 0.925 63.136 62.300 -0.150 0.000 1.133 49 V CB -0.954 30.745 31.823 -0.206 0.000 0.802 49 V HN 0.578 nan 8.190 nan 0.000 0.459 50 D N -2.036 118.453 120.400 0.148 0.000 2.692 50 D HA 0.178 4.819 4.640 0.000 0.000 0.303 50 D C 0.745 177.239 176.300 0.324 0.000 1.278 50 D CA -0.131 53.991 54.000 0.203 0.000 0.852 50 D CB 1.121 42.030 40.800 0.183 0.000 1.375 50 D HN -0.024 nan 8.370 nan 0.000 0.453 51 E N -1.061 119.298 120.200 0.265 0.000 2.110 51 E HA -0.241 4.109 4.350 0.000 0.000 0.193 51 E C 1.288 177.960 176.600 0.121 0.000 0.988 51 E CA 0.853 57.388 56.400 0.226 0.000 0.804 51 E CB -0.168 29.652 29.700 0.200 0.000 0.745 51 E HN 0.464 nan 8.360 nan 0.000 0.458 52 Y N 0.628 120.860 120.300 -0.113 0.000 2.069 52 Y HA -0.322 4.229 4.550 0.000 0.000 0.278 52 Y C 2.044 177.694 175.900 -0.417 0.000 1.175 52 Y CA 2.663 60.450 58.100 -0.522 0.000 1.134 52 Y CB -0.423 37.775 38.460 -0.438 0.000 0.965 52 Y HN 0.235 nan 8.280 nan 0.000 0.498 53 H N -2.915 116.232 119.070 0.129 0.000 2.436 53 H HA -0.099 4.457 4.556 0.000 0.000 0.294 53 H C 1.700 176.985 175.328 -0.072 0.000 1.048 53 H CA 1.407 57.478 56.048 0.037 0.000 1.353 53 H CB -0.607 29.177 29.762 0.036 0.000 1.414 53 H HN 0.566 nan 8.280 nan 0.000 0.536 54 W N 1.774 123.002 121.300 -0.120 0.000 2.354 54 W HA -0.245 4.416 4.660 0.000 0.000 0.315 54 W C 2.515 178.882 176.519 -0.254 0.000 1.206 54 W CA 2.638 59.815 57.345 -0.280 0.000 1.290 54 W CB -0.472 28.815 29.460 -0.288 0.000 1.152 54 W HN 0.205 nan 8.180 nan 0.000 0.489 55 T N -1.648 112.920 114.554 0.023 0.000 2.821 55 T HA -0.284 4.066 4.350 0.000 0.000 0.267 55 T C 1.745 176.260 174.700 -0.308 0.000 1.046 55 T CA 1.635 63.638 62.100 -0.162 0.000 1.139 55 T CB -0.717 68.078 68.868 -0.121 0.000 0.871 55 T HN 0.452 nan 8.240 nan 0.000 0.454 56 Q N 0.682 120.272 119.800 -0.349 0.000 2.079 56 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 56 Q C 2.284 178.144 176.000 -0.234 0.000 0.974 56 Q CA 1.767 57.378 55.803 -0.319 0.000 0.840 56 Q CB -0.351 28.186 28.738 -0.334 0.000 0.898 56 Q HN 0.582 nan 8.270 nan 0.000 0.430 57 T N 1.000 115.408 114.554 -0.243 0.000 2.821 57 T HA -0.053 4.297 4.350 0.000 0.000 0.267 57 T C 1.695 176.266 174.700 -0.215 0.000 1.046 57 T CA 0.832 62.801 62.100 -0.218 0.000 1.139 57 T CB -0.015 68.673 68.868 -0.301 0.000 0.871 57 T HN 0.224 nan 8.240 nan 0.000 0.454 58 L N 0.111 121.137 121.223 -0.329 0.000 2.270 58 L HA 0.265 4.605 4.340 0.000 0.000 0.210 58 L C 1.420 178.151 176.870 -0.231 0.000 1.104 58 L CA 0.236 54.886 54.840 -0.317 0.000 0.804 58 L CB -0.687 41.034 42.059 -0.562 0.000 0.937 58 L HN 0.480 nan 8.230 nan 0.000 0.450 59 G N -0.162 108.506 108.800 -0.220 0.000 2.758 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 59 G C 0.314 175.125 174.900 -0.149 0.000 1.389 59 G CA -0.357 44.645 45.100 -0.163 0.000 0.845 59 G HN -0.039 nan 8.290 nan 0.000 0.572 60 K N 0.509 120.845 120.400 -0.107 0.000 2.063 60 K HA -0.098 4.222 4.320 0.000 0.000 0.208 60 K C 2.334 178.900 176.600 -0.056 0.000 1.048 60 K CA 2.172 58.417 56.287 -0.070 0.000 0.928 60 K CB -0.193 32.280 32.500 -0.044 0.000 0.713 60 K HN 0.751 nan 8.250 nan 0.000 0.442 61 E N 0.463 120.627 120.200 -0.059 0.000 2.047 61 E HA -0.109 4.241 4.350 0.000 0.000 0.191 61 E C 2.083 178.645 176.600 -0.063 0.000 0.987 61 E CA 0.995 57.368 56.400 -0.046 0.000 0.799 61 E CB -0.097 29.579 29.700 -0.040 0.000 0.752 61 E HN 0.293 nan 8.360 nan 0.000 0.449 62 A N 1.465 124.225 122.820 -0.100 0.000 1.898 62 A HA -0.078 4.242 4.320 0.000 0.000 0.216 62 A C 2.377 179.865 177.584 -0.160 0.000 1.181 62 A CA 1.575 53.533 52.037 -0.131 0.000 0.620 62 A CB -0.624 18.274 19.000 -0.170 0.000 0.819 62 A HN 0.285 nan 8.150 nan 0.000 0.442 63 A N -0.420 122.286 122.820 -0.191 0.000 1.883 63 A HA -0.074 4.246 4.320 0.000 0.000 0.217 63 A C 2.146 179.713 177.584 -0.028 0.000 1.186 63 A CA 1.805 53.747 52.037 -0.158 0.000 0.624 63 A CB -0.639 18.292 19.000 -0.115 0.000 0.822 63 A HN 0.694 nan 8.150 nan 0.000 0.444 64 L N -0.150 121.056 121.223 -0.028 0.000 2.093 64 L HA -0.072 4.268 4.340 0.000 0.000 0.208 64 L C 2.465 179.307 176.870 -0.046 0.000 1.085 64 L CA 2.315 57.145 54.840 -0.018 0.000 0.755 64 L CB -0.561 41.525 42.059 0.044 0.000 0.904 64 L HN 0.502 nan 8.230 nan 0.000 0.435 65 R N -0.258 120.223 120.500 -0.032 0.000 2.073 65 R HA -0.160 4.180 4.340 0.000 0.000 0.234 65 R C 2.260 178.541 176.300 -0.031 0.000 1.134 65 R CA 2.223 58.311 56.100 -0.020 0.000 0.952 65 R CB -0.445 29.843 30.300 -0.020 0.000 0.850 65 R HN 0.467 nan 8.270 nan 0.000 0.433 66 I N 0.711 121.264 120.570 -0.028 0.000 2.252 66 I HA -0.253 3.917 4.170 0.000 0.000 0.245 66 I C 2.193 178.277 176.117 -0.055 0.000 1.102 66 I CA 1.002 62.312 61.300 0.017 0.000 1.385 66 I CB -0.122 37.945 38.000 0.112 0.000 1.064 66 I HN 0.237 nan 8.210 nan 0.000 0.414 67 L N -0.101 121.005 121.223 -0.195 0.000 2.156 67 L HA -0.170 4.170 4.340 0.000 0.000 0.208 67 L C 2.704 179.021 176.870 -0.923 0.000 1.095 67 L CA 0.902 55.331 54.840 -0.685 0.000 0.770 67 L CB -0.503 40.978 42.059 -0.963 0.000 0.914 67 L HN 0.295 nan 8.230 nan 0.000 0.439 68 Q N 0.190 119.712 119.800 -0.464 0.000 2.084 68 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 68 Q C 2.158 178.180 176.000 0.037 0.000 0.978 68 Q CA 1.521 57.285 55.803 -0.064 0.000 0.844 68 Q CB -0.136 28.673 28.738 0.119 0.000 0.898 68 Q HN 0.445 nan 8.270 nan 0.000 0.426 69 K N -0.290 120.119 120.400 0.015 0.000 2.057 69 K HA -0.228 4.092 4.320 0.000 0.000 0.207 69 K C 2.070 178.735 176.600 0.107 0.000 1.049 69 K CA 1.531 57.865 56.287 0.078 0.000 0.931 69 K CB -0.177 32.363 32.500 0.066 0.000 0.714 69 K HN 0.161 nan 8.250 nan 0.000 0.440 70 H N -0.421 118.613 119.070 -0.059 0.000 2.293 70 H HA -0.164 4.392 4.556 0.000 0.000 0.300 70 H C 1.587 177.042 175.328 0.212 0.000 1.082 70 H CA 2.448 58.495 56.048 -0.002 0.000 1.308 70 H CB -0.237 29.415 29.762 -0.183 0.000 1.375 70 H HN 0.307 nan 8.280 nan 0.000 0.495 71 W N 0.654 121.958 121.300 0.007 0.000 2.342 71 W HA -0.120 4.539 4.660 -0.000 0.000 0.297 71 W C 2.795 179.231 176.519 -0.137 0.000 1.213 71 W CA 1.597 58.873 57.345 -0.115 0.000 1.251 71 W CB -1.425 27.701 29.460 -0.556 0.000 1.136 71 W HN 0.470 nan 8.180 nan 0.000 0.526 72 S N -0.829 114.938 115.700 0.111 0.000 2.527 72 S HA -0.066 4.404 4.470 0.000 0.000 0.222 72 S C 1.499 176.255 174.600 0.259 0.000 0.985 72 S CA 1.386 59.758 58.200 0.286 0.000 0.921 72 S CB -0.515 62.897 63.200 0.352 0.000 0.772 72 S HN 0.244 nan 8.310 nan 0.000 0.529 73 T N -4.449 110.215 114.554 0.183 0.000 2.954 73 T HA 0.161 4.511 4.350 0.000 0.000 0.252 73 T C 1.348 176.088 174.700 0.067 0.000 0.983 73 T CA -0.252 61.921 62.100 0.121 0.000 0.941 73 T CB -0.749 68.195 68.868 0.127 0.000 1.141 73 T HN 0.517 nan 8.240 nan 0.000 0.500 74 W N 2.095 123.267 121.300 -0.215 0.000 2.355 74 W HA 0.197 4.857 4.660 0.000 0.000 0.309 74 W C -0.511 175.726 176.519 -0.469 0.000 1.206 74 W CA 0.473 57.602 57.345 -0.360 0.000 1.284 74 W CB 0.188 29.287 29.460 -0.602 0.000 1.145 74 W HN 0.086 nan 8.180 nan 0.000 0.502 75 I N 1.869 122.022 120.570 -0.695 0.000 2.498 75 I HA 0.208 4.378 4.170 0.000 0.000 0.290 75 I C 0.399 176.316 176.117 -0.334 0.000 1.032 75 I CA -0.267 60.548 61.300 -0.808 0.000 1.073 75 I CB 1.308 38.341 38.000 -1.612 0.000 1.251 75 I HN -0.190 nan 8.210 nan 0.000 0.426 76 T N 0.295 114.686 114.554 -0.271 0.000 2.742 76 T HA 0.369 4.719 4.350 0.000 0.000 0.282 76 T C 0.805 175.012 174.700 -0.820 0.000 1.025 76 T CA -0.567 61.280 62.100 -0.423 0.000 1.020 76 T CB 2.054 70.753 68.868 -0.282 0.000 1.317 76 T HN 0.613 nan 8.240 nan 0.000 0.538 77 E N -0.204 119.075 120.200 -1.536 0.000 2.160 77 E HA -0.221 4.129 4.350 0.000 0.000 0.195 77 E C 1.866 178.167 176.600 -0.498 0.000 0.991 77 E CA 1.192 56.773 56.400 -1.365 0.000 0.810 77 E CB -0.023 28.858 29.700 -1.365 0.000 0.742 77 E HN 0.485 nan 8.360 nan 0.000 0.466 78 Q N 0.708 120.289 119.800 -0.364 0.000 2.124 78 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 78 Q C 1.757 177.679 176.000 -0.130 0.000 0.977 78 Q CA 1.219 56.909 55.803 -0.189 0.000 0.850 78 Q CB -0.253 28.401 28.738 -0.141 0.000 0.901 78 Q HN 0.472 nan 8.270 nan 0.000 0.429 79 D N -0.202 120.105 120.400 -0.155 0.000 2.123 79 D HA -0.140 4.500 4.640 0.000 0.000 0.196 79 D C 1.831 177.877 176.300 -0.423 0.000 0.992 79 D CA 0.882 54.760 54.000 -0.202 0.000 0.833 79 D CB -0.209 40.422 40.800 -0.282 0.000 0.954 79 D HN 0.206 nan 8.370 nan 0.000 0.455 80 F N 1.247 120.959 119.950 -0.396 0.000 2.171 80 F HA -0.156 4.371 4.527 0.000 0.000 0.300 80 F C 2.423 178.068 175.800 -0.258 0.000 1.090 80 F CA 0.931 58.733 58.000 -0.331 0.000 1.293 80 F CB -0.168 38.730 39.000 -0.169 0.000 1.013 80 F HN -0.174 nan 8.300 nan 0.000 0.486 81 K N 0.659 121.038 120.400 -0.034 0.000 2.057 81 K HA -0.172 4.148 4.320 0.000 0.000 0.207 81 K C 1.923 178.484 176.600 -0.064 0.000 1.049 81 K CA 1.541 57.800 56.287 -0.046 0.000 0.931 81 K CB -0.426 32.046 32.500 -0.048 0.000 0.714 81 K HN 0.290 nan 8.250 nan 0.000 0.440 82 Q N -0.282 119.476 119.800 -0.071 0.000 2.119 82 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 82 Q C 2.150 178.106 176.000 -0.073 0.000 0.972 82 Q CA 1.639 57.451 55.803 0.015 0.000 0.847 82 Q CB -0.129 28.722 28.738 0.188 0.000 0.903 82 Q HN 0.313 nan 8.270 nan 0.000 0.433 83 I N -0.002 120.337 120.570 -0.385 0.000 2.179 83 I HA -0.311 3.859 4.170 0.000 0.000 0.242 83 I C 2.582 178.541 176.117 -0.264 0.000 1.088 83 I CA 1.121 62.090 61.300 -0.553 0.000 1.357 83 I CB -0.321 37.107 38.000 -0.954 0.000 1.051 83 I HN 0.172 nan 8.210 nan 0.000 0.409 84 S N 0.921 116.512 115.700 -0.181 0.000 2.368 84 S HA -0.190 4.280 4.470 0.000 0.000 0.225 84 S C 1.882 176.466 174.600 -0.028 0.000 1.030 84 S CA 1.705 59.856 58.200 -0.082 0.000 0.999 84 S CB -0.317 62.858 63.200 -0.042 0.000 0.844 84 S HN 0.394 nan 8.310 nan 0.000 0.459 85 N N 1.447 120.139 118.700 -0.013 0.000 2.205 85 N HA -0.003 4.738 4.740 0.000 0.000 0.186 85 N C 1.428 176.975 175.510 0.062 0.000 1.015 85 N CA 0.943 54.009 53.050 0.027 0.000 0.862 85 N CB -0.542 37.967 38.487 0.036 0.000 0.986 85 N HN 0.447 nan 8.380 nan 0.000 0.429 86 L N -0.539 120.730 121.223 0.077 0.000 2.610 86 L HA 0.117 4.457 4.340 0.000 0.000 0.232 86 L C 1.128 178.079 176.870 0.135 0.000 1.149 86 L CA 0.307 55.232 54.840 0.143 0.000 0.872 86 L CB -0.386 41.814 42.059 0.235 0.000 0.992 86 L HN 0.231 nan 8.230 nan 0.000 0.447 87 G N 0.201 109.047 108.800 0.076 0.000 2.132 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 87 G C 0.120 175.052 174.900 0.053 0.000 0.989 87 G CA -0.274 44.875 45.100 0.081 0.000 0.676 87 G HN 0.222 nan 8.290 nan 0.000 0.522 88 L N 0.227 121.433 121.223 -0.028 0.000 2.399 88 L HA 0.498 4.838 4.340 0.000 0.000 0.266 88 L C 1.203 178.001 176.870 -0.119 0.000 1.114 88 L CA -0.275 54.491 54.840 -0.124 0.000 0.804 88 L CB 0.968 42.863 42.059 -0.272 0.000 1.146 88 L HN 0.295 nan 8.230 nan 0.000 0.451 89 N N 0.684 119.310 118.700 -0.124 0.000 2.170 89 N HA 0.162 4.902 4.740 0.000 0.000 0.222 89 N C -0.615 174.842 175.510 -0.088 0.000 1.218 89 N CA -0.183 52.832 53.050 -0.059 0.000 0.889 89 N CB 0.596 39.116 38.487 0.055 0.000 1.083 89 N HN 0.427 nan 8.380 nan 0.000 0.520 90 F N 0.743 120.466 119.950 -0.379 0.000 2.650 90 F HA 0.582 5.109 4.527 0.000 0.000 0.310 90 F C -1.790 173.751 175.800 -0.432 0.000 1.112 90 F CA -1.044 56.682 58.000 -0.457 0.000 0.986 90 F CB 1.483 40.100 39.000 -0.639 0.000 1.285 90 F HN -0.037 nan 8.300 nan 0.000 0.440 91 V N 2.790 122.001 119.914 -1.172 0.000 2.876 91 V HA 0.697 4.818 4.120 0.000 0.000 0.312 91 V C -1.204 174.139 176.094 -1.251 0.000 1.085 91 V CA -0.994 60.733 62.300 -0.954 0.000 0.945 91 V CB 1.841 33.291 31.823 -0.621 0.000 1.017 91 V HN 1.022 nan 8.190 nan 0.000 0.428 92 R N 3.190 123.327 120.500 -0.605 0.000 2.294 92 R HA 0.730 5.070 4.340 0.000 0.000 0.319 92 R C -1.165 175.102 176.300 -0.056 0.000 0.984 92 R CA -0.709 55.273 56.100 -0.196 0.000 0.861 92 R CB 1.299 31.684 30.300 0.141 0.000 1.104 92 R HN 0.898 nan 8.270 nan 0.000 0.451 93 I N 7.132 127.719 120.570 0.027 0.000 2.405 93 I HA 0.315 4.485 4.170 0.000 0.000 0.280 93 I C -2.208 173.977 176.117 0.114 0.000 1.027 93 I CA -2.548 58.791 61.300 0.066 0.000 1.161 93 I CB 1.809 39.855 38.000 0.077 0.000 1.300 93 I HN 0.397 nan 8.210 nan 0.000 0.463 94 P HA 0.322 nan 4.420 nan 0.000 0.271 94 P C -0.662 176.687 177.300 0.081 0.000 1.216 94 P CA 0.020 63.147 63.100 0.045 0.000 0.771 94 P CB 1.154 32.692 31.700 -0.270 0.000 0.864 95 I N 1.396 121.999 120.570 0.055 0.000 2.827 95 I HA 0.614 4.784 4.170 0.000 0.000 0.298 95 I C -0.121 175.850 176.117 -0.243 0.000 1.235 95 I CA -0.741 60.507 61.300 -0.086 0.000 1.021 95 I CB 2.098 40.028 38.000 -0.117 0.000 1.259 95 I HN 0.412 nan 8.210 nan 0.000 0.427 96 G N 3.546 111.906 108.800 -0.732 0.000 2.477 96 G HA2 0.191 4.151 3.960 0.000 0.000 0.304 96 G HA3 0.191 4.151 3.960 0.000 0.000 0.304 96 G C 0.066 174.404 174.900 -0.938 0.000 1.175 96 G CA -0.124 44.218 45.100 -1.264 0.000 0.907 96 G HN 0.810 nan 8.290 nan 0.000 0.509 97 Y N -1.565 118.440 120.300 -0.493 0.000 2.274 97 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 97 Y C 2.221 178.105 175.900 -0.027 0.000 1.145 97 Y CA 1.492 59.550 58.100 -0.071 0.000 1.203 97 Y CB -0.670 37.839 38.460 0.082 0.000 0.984 97 Y HN 0.666 nan 8.280 nan 0.000 0.533 98 W N 0.846 121.594 121.300 -0.920 0.000 2.525 98 W HA 0.185 4.845 4.660 -0.000 0.000 0.259 98 W C 2.028 178.323 176.519 -0.374 0.000 1.253 98 W CA 0.788 57.708 57.345 -0.709 0.000 1.262 98 W CB -0.908 27.900 29.460 -1.086 0.000 1.122 98 W HN 0.118 nan 8.180 nan 0.000 0.607 99 A N 0.076 122.495 122.820 -0.669 0.000 2.070 99 A HA -0.017 4.303 4.320 0.000 0.000 0.220 99 A C 1.497 178.606 177.584 -0.792 0.000 1.159 99 A CA 1.345 52.913 52.037 -0.781 0.000 0.656 99 A CB -0.843 17.447 19.000 -1.183 0.000 0.800 99 A HN 0.429 nan 8.150 nan 0.000 0.453 100 F N -2.334 117.526 119.950 -0.150 0.000 2.592 100 F HA 0.342 4.869 4.527 0.000 0.000 0.280 100 F C 0.793 176.602 175.800 0.014 0.000 1.083 100 F CA 0.237 58.197 58.000 -0.067 0.000 1.365 100 F CB 0.378 39.340 39.000 -0.064 0.000 1.100 100 F HN 0.176 nan 8.300 nan 0.000 0.633 101 Q N 0.636 120.595 119.800 0.264 0.000 2.284 101 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 101 Q C -1.706 174.501 176.000 0.345 0.000 1.026 101 Q CA -0.160 55.801 55.803 0.263 0.000 0.831 101 Q CB 1.867 30.762 28.738 0.261 0.000 1.322 101 Q HN 0.164 nan 8.270 nan 0.000 0.419 102 L N 3.981 125.369 121.223 0.275 0.000 2.322 102 L HA 0.549 4.889 4.340 0.000 0.000 0.279 102 L C -0.101 176.946 176.870 0.295 0.000 1.036 102 L CA -0.917 54.120 54.840 0.328 0.000 0.807 102 L CB 1.094 43.287 42.059 0.223 0.000 1.226 102 L HN 0.569 nan 8.230 nan 0.000 0.433 103 L N 1.175 122.609 121.223 0.352 0.000 2.472 103 L HA 0.149 4.489 4.340 0.000 0.000 0.260 103 L C -0.038 176.926 176.870 0.156 0.000 1.209 103 L CA -0.655 54.318 54.840 0.221 0.000 0.817 103 L CB 0.275 42.467 42.059 0.223 0.000 1.106 103 L HN 0.518 nan 8.230 nan 0.000 0.479 104 D N 1.874 122.338 120.400 0.105 0.000 2.458 104 D HA 0.001 4.641 4.640 0.000 0.000 0.243 104 D C 0.557 176.897 176.300 0.066 0.000 1.146 104 D CA 0.422 54.465 54.000 0.072 0.000 0.877 104 D CB 0.310 41.141 40.800 0.052 0.000 1.176 104 D HN 0.507 nan 8.370 nan 0.000 0.461 105 N N 0.480 119.204 118.700 0.040 0.000 2.909 105 N HA -0.170 4.570 4.740 0.000 0.000 0.242 105 N C -0.704 174.798 175.510 -0.014 0.000 0.975 105 N CA 0.626 53.683 53.050 0.012 0.000 0.921 105 N CB -0.979 37.521 38.487 0.022 0.000 1.112 105 N HN 0.473 nan 8.380 nan 0.000 0.581 106 D N 1.145 121.556 120.400 0.018 0.000 2.424 106 D HA 0.112 4.752 4.640 0.000 0.000 0.244 106 D C -0.775 175.366 176.300 -0.265 0.000 1.134 106 D CA -0.955 53.002 54.000 -0.073 0.000 0.881 106 D CB 0.783 41.686 40.800 0.172 0.000 1.191 106 D HN 0.171 nan 8.370 nan 0.000 0.445 107 P HA -0.052 nan 4.420 nan 0.000 0.240 107 P C -0.042 176.991 177.300 -0.443 0.000 1.190 107 P CA 0.161 62.910 63.100 -0.586 0.000 0.781 107 P CB 0.216 31.394 31.700 -0.870 0.000 0.931 108 Y N 1.206 121.288 120.300 -0.364 0.000 2.550 108 Y HA 0.121 4.671 4.550 0.000 0.000 0.343 108 Y C 1.552 177.410 175.900 -0.070 0.000 1.245 108 Y CA -0.428 57.497 58.100 -0.290 0.000 1.462 108 Y CB -0.109 38.076 38.460 -0.459 0.000 1.340 108 Y HN -0.193 nan 8.280 nan 0.000 0.604 109 V N -0.047 120.010 119.914 0.239 0.000 2.850 109 V HA 0.603 4.723 4.120 0.000 0.000 0.315 109 V C -0.532 175.766 176.094 0.341 0.000 1.064 109 V CA -1.217 61.228 62.300 0.242 0.000 0.979 109 V CB 1.714 33.662 31.823 0.208 0.000 1.039 109 V HN 0.793 nan 8.190 nan 0.000 0.452 110 Q N 0.926 120.872 119.800 0.243 0.000 2.252 110 Q HA 0.771 5.111 4.340 0.000 0.000 0.256 110 Q C 0.730 176.816 176.000 0.142 0.000 1.020 110 Q CA -0.343 55.534 55.803 0.123 0.000 0.913 110 Q CB 1.861 30.606 28.738 0.012 0.000 1.286 110 Q HN 1.416 nan 8.270 nan 0.000 0.480 111 G N -0.313 108.407 108.800 -0.135 0.000 2.425 111 G HA2 -0.195 3.765 3.960 0.000 0.000 0.177 111 G HA3 -0.195 3.765 3.960 0.000 0.000 0.177 111 G C 0.564 175.110 174.900 -0.590 0.000 0.999 111 G CA -0.072 44.937 45.100 -0.152 0.000 0.723 111 G HN 0.467 nan 8.290 nan 0.000 0.491 112 Q N 0.661 119.830 119.800 -1.052 0.000 2.167 112 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 112 Q C 2.645 177.930 176.000 -1.191 0.000 0.970 112 Q CA 1.726 56.611 55.803 -1.529 0.000 0.855 112 Q CB -0.281 27.482 28.738 -1.625 0.000 0.911 112 Q HN 0.481 nan 8.270 nan 0.000 0.438 113 V N 1.460 120.856 119.914 -0.862 0.000 2.343 113 V HA -0.352 3.768 4.120 0.000 0.000 0.247 113 V C 2.435 178.238 176.094 -0.485 0.000 1.051 113 V CA 2.197 64.105 62.300 -0.652 0.000 1.036 113 V CB -0.909 30.622 31.823 -0.485 0.000 0.654 113 V HN 0.564 nan 8.190 nan 0.000 0.451 114 Q N -0.390 119.147 119.800 -0.439 0.000 2.112 114 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 114 Q C 2.055 177.735 176.000 -0.532 0.000 0.987 114 Q CA 2.581 58.122 55.803 -0.437 0.000 0.858 114 Q CB -0.552 27.917 28.738 -0.448 0.000 0.905 114 Q HN 0.668 nan 8.270 nan 0.000 0.420 115 Y N 0.115 120.168 120.300 -0.412 0.000 2.286 115 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 115 Y C 2.119 177.784 175.900 -0.392 0.000 1.124 115 Y CA 0.668 58.585 58.100 -0.306 0.000 1.178 115 Y CB -0.229 38.141 38.460 -0.150 0.000 1.010 115 Y HN 0.184 nan 8.280 nan 0.000 0.536 116 L N 0.820 121.743 121.223 -0.499 0.000 2.013 116 L HA -0.248 4.092 4.340 0.000 0.000 0.212 116 L C 1.922 178.560 176.870 -0.386 0.000 1.073 116 L CA 1.989 56.562 54.840 -0.446 0.000 0.753 116 L CB -0.659 41.017 42.059 -0.638 0.000 0.890 116 L HN 0.222 nan 8.230 nan 0.000 0.432 117 E N -0.700 119.283 120.200 -0.361 0.000 2.106 117 E HA -0.218 4.132 4.350 0.000 0.000 0.192 117 E C 2.122 178.510 176.600 -0.353 0.000 0.984 117 E CA 1.149 57.385 56.400 -0.273 0.000 0.806 117 E CB -0.095 29.531 29.700 -0.124 0.000 0.750 117 E HN 0.537 nan 8.360 nan 0.000 0.458 118 K N 0.688 120.791 120.400 -0.495 0.000 2.057 118 K HA -0.130 4.190 4.320 0.000 0.000 0.207 118 K C 2.221 178.041 176.600 -1.300 0.000 1.049 118 K CA 1.156 56.929 56.287 -0.857 0.000 0.931 118 K CB -0.152 31.779 32.500 -0.950 0.000 0.714 118 K HN 0.042 nan 8.250 nan 0.000 0.440 119 A N 1.497 123.790 122.820 -0.879 0.000 1.933 119 A HA -0.126 4.194 4.320 0.000 0.000 0.218 119 A C 2.120 179.415 177.584 -0.482 0.000 1.175 119 A CA 1.195 52.884 52.037 -0.581 0.000 0.628 119 A CB -0.621 18.466 19.000 0.145 0.000 0.814 119 A HN 0.156 nan 8.150 nan 0.000 0.444 120 L N -0.770 120.239 121.223 -0.356 0.000 2.046 120 L HA -0.154 4.186 4.340 0.000 0.000 0.208 120 L C 2.821 179.607 176.870 -0.140 0.000 1.077 120 L CA 1.173 55.880 54.840 -0.222 0.000 0.747 120 L CB -0.862 41.017 42.059 -0.299 0.000 0.896 120 L HN 0.499 nan 8.230 nan 0.000 0.432 121 G N -0.714 107.957 108.800 -0.215 0.000 2.402 121 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 121 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 121 G C 1.150 175.992 174.900 -0.096 0.000 1.162 121 G CA 0.226 45.244 45.100 -0.135 0.000 0.777 121 G HN 0.270 nan 8.290 nan 0.000 0.539 122 W N 1.201 122.298 121.300 -0.338 0.000 2.363 122 W HA 0.130 4.790 4.660 0.000 0.000 0.296 122 W C 2.870 179.110 176.519 -0.464 0.000 1.212 122 W CA 0.570 57.610 57.345 -0.509 0.000 1.260 122 W CB -1.258 27.635 29.460 -0.946 0.000 1.131 122 W HN 0.332 nan 8.180 nan 0.000 0.530 123 A N 0.665 123.322 122.820 -0.271 0.000 1.865 123 A HA -0.235 4.085 4.320 0.000 0.000 0.217 123 A C 2.206 179.818 177.584 0.046 0.000 1.191 123 A CA 2.292 54.345 52.037 0.025 0.000 0.623 123 A CB -1.055 17.983 19.000 0.063 0.000 0.826 123 A HN 0.254 nan 8.150 nan 0.000 0.444 124 R N -0.275 120.240 120.500 0.025 0.000 2.094 124 R HA -0.242 4.098 4.340 0.000 0.000 0.239 124 R C 2.220 178.548 176.300 0.045 0.000 1.137 124 R CA 2.236 58.364 56.100 0.046 0.000 0.943 124 R CB -0.261 30.068 30.300 0.049 0.000 0.850 124 R HN 0.390 nan 8.270 nan 0.000 0.433 125 K N 0.455 120.882 120.400 0.045 0.000 2.211 125 K HA -0.084 4.236 4.320 0.000 0.000 0.204 125 K C 0.856 177.483 176.600 0.045 0.000 1.047 125 K CA 1.744 58.060 56.287 0.047 0.000 0.935 125 K CB 0.091 32.628 32.500 0.062 0.000 0.728 125 K HN 0.292 nan 8.250 nan 0.000 0.452 126 N N 0.508 119.243 118.700 0.058 0.000 2.214 126 N HA -0.014 4.726 4.740 0.000 0.000 0.214 126 N C -0.602 174.939 175.510 0.051 0.000 1.132 126 N CA 0.123 53.208 53.050 0.058 0.000 0.856 126 N CB 0.455 38.995 38.487 0.087 0.000 1.020 126 N HN 0.191 nan 8.380 nan 0.000 0.509 127 N N 0.970 119.702 118.700 0.053 0.000 2.740 127 N HA -0.173 4.567 4.740 0.000 0.000 0.248 127 N C -1.230 174.310 175.510 0.050 0.000 1.062 127 N CA 0.466 53.548 53.050 0.053 0.000 0.704 127 N CB -1.480 37.035 38.487 0.047 0.000 0.968 127 N HN 0.347 nan 8.380 nan 0.000 0.547 128 I N 0.723 121.321 120.570 0.048 0.000 2.441 128 I HA 0.402 4.572 4.170 0.000 0.000 0.295 128 I C 0.684 176.793 176.117 -0.013 0.000 0.994 128 I CA -0.868 60.434 61.300 0.003 0.000 1.144 128 I CB 1.342 39.351 38.000 0.015 0.000 1.314 128 I HN -0.056 nan 8.210 nan 0.000 0.445 129 R N 4.458 124.915 120.500 -0.070 0.000 2.596 129 R HA 0.769 5.109 4.340 0.000 0.000 0.267 129 R C -0.914 175.210 176.300 -0.294 0.000 1.026 129 R CA -0.881 55.171 56.100 -0.081 0.000 1.087 129 R CB 1.618 31.875 30.300 -0.072 0.000 1.132 129 R HN 0.309 nan 8.270 nan 0.000 0.531 130 V N 0.947 120.736 119.914 -0.209 0.000 2.841 130 V HA 0.403 4.523 4.120 0.000 0.000 0.310 130 V C -1.104 174.991 176.094 0.003 0.000 1.090 130 V CA -0.946 61.144 62.300 -0.349 0.000 0.930 130 V CB 2.433 34.161 31.823 -0.160 0.000 1.014 130 V HN 0.549 nan 8.190 nan 0.000 0.425 131 W N 3.592 124.736 121.300 -0.260 0.000 2.520 131 W HA 0.691 5.351 4.660 0.000 0.000 0.323 131 W C -0.302 176.181 176.519 -0.061 0.000 1.062 131 W CA -1.589 55.756 57.345 0.000 0.000 1.215 131 W CB 1.181 30.756 29.460 0.191 0.000 1.340 131 W HN 0.331 nan 8.180 nan 0.000 0.516 132 I N 2.890 123.570 120.570 0.183 0.000 2.365 132 I HA 0.077 4.247 4.170 0.000 0.000 0.291 132 I C -0.136 176.055 176.117 0.124 0.000 1.004 132 I CA -0.161 61.184 61.300 0.075 0.000 1.311 132 I CB 1.044 39.016 38.000 -0.048 0.000 1.401 132 I HN 0.242 nan 8.210 nan 0.000 0.491 133 D N 6.958 127.450 120.400 0.153 0.000 2.481 133 D HA 0.244 4.884 4.640 0.000 0.000 0.246 133 D C -0.984 175.417 176.300 0.168 0.000 1.109 133 D CA -0.640 53.478 54.000 0.198 0.000 0.845 133 D CB 1.502 42.507 40.800 0.342 0.000 1.160 133 D HN 0.246 nan 8.370 nan 0.000 0.534 134 L N 4.726 126.016 121.223 0.111 0.000 2.433 134 L HA 0.236 4.576 4.340 0.000 0.000 0.284 134 L C 0.375 177.321 176.870 0.127 0.000 1.120 134 L CA 0.437 55.330 54.840 0.088 0.000 0.879 134 L CB 0.116 42.201 42.059 0.043 0.000 1.232 134 L HN 0.649 nan 8.230 nan 0.000 0.454 135 H N 2.611 121.699 119.070 0.030 0.000 2.547 135 H HA 0.427 4.983 4.556 0.000 0.000 0.272 135 H C 0.535 175.906 175.328 0.072 0.000 0.971 135 H CA 0.595 56.685 56.048 0.071 0.000 1.245 135 H CB 0.650 30.484 29.762 0.120 0.000 1.440 135 H HN 0.624 nan 8.280 nan 0.000 0.540 136 G N -0.552 108.329 108.800 0.135 0.000 2.719 136 G HA2 0.616 4.576 3.960 0.000 0.000 0.298 136 G HA3 0.616 4.576 3.960 0.000 0.000 0.298 136 G C -1.356 173.721 174.900 0.295 0.000 1.433 136 G CA -0.061 45.172 45.100 0.223 0.000 1.034 136 G HN 0.376 nan 8.290 nan 0.000 0.517 137 A N 3.406 126.335 122.820 0.181 0.000 2.320 137 A HA 0.976 5.296 4.320 0.000 0.000 0.334 137 A C -2.496 175.125 177.584 0.062 0.000 1.147 137 A CA -1.741 50.344 52.037 0.080 0.000 0.820 137 A CB 1.333 20.202 19.000 -0.218 0.000 1.218 137 A HN 0.494 nan 8.150 nan 0.000 0.482 138 P HA 0.197 nan 4.420 nan 0.000 0.264 138 P C 0.939 178.237 177.300 -0.004 0.000 1.193 138 P CA 1.789 64.675 63.100 -0.357 0.000 0.763 138 P CB 0.709 32.062 31.700 -0.577 0.000 0.810 139 G N 1.825 110.664 108.800 0.066 0.000 2.225 139 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 139 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 139 G C 0.176 175.090 174.900 0.024 0.000 0.988 139 G CA 0.361 45.485 45.100 0.041 0.000 0.625 139 G HN 0.974 nan 8.290 nan 0.000 0.527 140 S N -0.939 114.794 115.700 0.053 0.000 3.089 140 S HA -0.071 4.399 4.470 0.000 0.000 0.857 140 S C 1.091 175.664 174.600 -0.046 0.000 1.012 140 S CA 1.525 59.711 58.200 -0.024 0.000 1.286 140 S CB -0.493 62.632 63.200 -0.126 0.000 0.913 140 S HN 1.897 nan 8.310 nan 0.000 0.247 141 Q N 2.622 122.325 119.800 -0.161 0.000 2.392 141 Q HA 0.079 4.420 4.340 0.000 0.000 0.203 141 Q C 0.682 176.569 176.000 -0.188 0.000 0.917 141 Q CA 1.380 57.052 55.803 -0.219 0.000 0.939 141 Q CB -0.216 28.186 28.738 -0.559 0.000 1.063 141 Q HN 0.960 nan 8.270 nan 0.000 0.516 142 N N -1.683 116.822 118.700 -0.324 0.000 1.885 142 N HA 0.132 4.872 4.740 0.000 0.000 0.229 142 N C 0.948 176.046 175.510 -0.686 0.000 1.411 142 N CA 0.500 53.203 53.050 -0.578 0.000 0.790 142 N CB -0.036 37.740 38.487 -1.185 0.000 1.064 142 N HN 0.168 nan 8.380 nan 0.000 0.492 143 G N -0.254 108.142 108.800 -0.673 0.000 2.166 143 G HA2 -0.279 3.682 3.960 0.000 0.000 0.260 143 G HA3 -0.279 3.682 3.960 0.000 0.000 0.260 143 G C -0.516 174.284 174.900 -0.166 0.000 0.986 143 G CA 0.569 45.256 45.100 -0.689 0.000 0.683 143 G HN 0.268 nan 8.290 nan 0.000 0.527 144 F N 1.287 121.164 119.950 -0.123 0.000 2.382 144 F HA 0.410 4.937 4.527 0.000 0.000 0.331 144 F C 1.667 177.433 175.800 -0.056 0.000 1.121 144 F CA -1.476 56.468 58.000 -0.093 0.000 1.183 144 F CB 0.681 39.622 39.000 -0.099 0.000 1.207 144 F HN 0.126 nan 8.300 nan 0.000 0.555 145 D N 0.352 120.839 120.400 0.144 0.000 2.178 145 D HA -0.238 4.402 4.640 0.000 0.000 0.201 145 D C 1.038 177.435 176.300 0.162 0.000 0.980 145 D CA 1.619 55.674 54.000 0.092 0.000 0.842 145 D CB -1.003 39.794 40.800 -0.005 0.000 0.948 145 D HN 0.597 nan 8.370 nan 0.000 0.472 146 N N 0.302 119.121 118.700 0.198 0.000 2.550 146 N HA -0.135 4.605 4.740 0.000 0.000 0.186 146 N C 1.222 176.945 175.510 0.356 0.000 1.110 146 N CA 1.027 54.246 53.050 0.282 0.000 0.912 146 N CB -0.345 38.296 38.487 0.257 0.000 0.968 146 N HN 0.267 nan 8.380 nan 0.000 0.448 147 S N -2.135 113.722 115.700 0.263 0.000 2.562 147 S HA 0.302 4.772 4.470 0.000 0.000 0.221 147 S C 1.654 176.507 174.600 0.422 0.000 0.975 147 S CA 0.268 58.619 58.200 0.252 0.000 0.918 147 S CB -0.458 62.794 63.200 0.086 0.000 0.772 147 S HN 0.624 nan 8.310 nan 0.000 0.531 148 G N 0.264 109.302 108.800 0.397 0.000 2.279 148 G HA2 -0.199 3.761 3.960 0.000 0.000 0.223 148 G HA3 -0.199 3.761 3.960 0.000 0.000 0.223 148 G C -0.264 174.792 174.900 0.260 0.000 1.015 148 G CA 0.092 45.397 45.100 0.342 0.000 0.621 148 G HN 0.840 nan 8.290 nan 0.000 0.506 149 L N 1.299 122.635 121.223 0.187 0.000 2.457 149 L HA 0.716 5.056 4.340 0.000 0.000 0.266 149 L C 0.211 177.069 176.870 -0.020 0.000 0.979 149 L CA -0.731 54.148 54.840 0.065 0.000 0.857 149 L CB 1.398 43.453 42.059 -0.007 0.000 1.213 149 L HN 0.330 nan 8.230 nan 0.000 0.418 150 R N 3.195 123.690 120.500 -0.008 0.000 2.490 150 R HA 0.274 4.614 4.340 0.000 0.000 0.278 150 R C -0.223 175.997 176.300 -0.133 0.000 1.069 150 R CA 0.222 56.288 56.100 -0.057 0.000 1.080 150 R CB 0.531 30.812 30.300 -0.031 0.000 1.030 150 R HN 0.782 nan 8.270 nan 0.000 0.491 151 D N 0.007 120.292 120.400 -0.192 0.000 3.041 151 D HA -0.176 4.464 4.640 0.000 0.000 0.220 151 D C -0.879 175.248 176.300 -0.288 0.000 1.157 151 D CA 1.429 55.328 54.000 -0.169 0.000 0.876 151 D CB -1.060 39.723 40.800 -0.028 0.000 1.107 151 D HN 0.404 nan 8.370 nan 0.000 0.422 152 S N -0.734 114.636 115.700 -0.550 0.000 2.542 152 S HA 0.645 5.116 4.470 0.000 0.000 0.293 152 S C -0.999 173.173 174.600 -0.713 0.000 1.089 152 S CA -0.606 57.349 58.200 -0.409 0.000 0.961 152 S CB 1.224 64.297 63.200 -0.211 0.000 1.062 152 S HN 0.114 nan 8.310 nan 0.000 0.483 153 Y N 2.986 123.268 120.300 -0.031 0.000 2.501 153 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 153 Y C 0.637 176.533 175.900 -0.007 0.000 0.950 153 Y CA -0.774 57.309 58.100 -0.029 0.000 1.120 153 Y CB 0.270 38.705 38.460 -0.041 0.000 1.154 153 Y HN 0.594 nan 8.280 nan 0.000 0.630 154 N N 0.137 118.883 118.700 0.076 0.000 2.204 154 N HA -0.010 4.731 4.740 0.000 0.000 0.219 154 N C 1.412 176.947 175.510 0.042 0.000 1.151 154 N CA 0.064 53.142 53.050 0.047 0.000 0.867 154 N CB 0.041 38.536 38.487 0.013 0.000 1.043 154 N HN 0.482 nan 8.380 nan 0.000 0.516 155 F N 2.118 122.019 119.950 -0.081 0.000 2.154 155 F HA -0.153 4.374 4.527 0.000 0.000 0.301 155 F C 1.611 177.325 175.800 -0.144 0.000 1.087 155 F CA 1.716 59.636 58.000 -0.133 0.000 1.274 155 F CB 0.116 39.017 39.000 -0.165 0.000 1.009 155 F HN 0.028 nan 8.300 nan 0.000 0.485 156 Q N 0.313 119.880 119.800 -0.389 0.000 2.320 156 Q HA 0.069 4.409 4.340 0.000 0.000 0.201 156 Q C -0.389 175.460 176.000 -0.251 0.000 0.910 156 Q CA -0.226 55.300 55.803 -0.462 0.000 0.946 156 Q CB -0.111 28.443 28.738 -0.307 0.000 1.062 156 Q HN 0.349 nan 8.270 nan 0.000 0.503 157 N N 0.009 118.606 118.700 -0.172 0.000 2.466 157 N HA 0.341 5.082 4.740 0.000 0.000 0.294 157 N C 0.567 176.016 175.510 -0.103 0.000 1.129 157 N CA 0.675 53.661 53.050 -0.106 0.000 0.931 157 N CB 1.416 39.869 38.487 -0.057 0.000 1.193 157 N HN 0.202 nan 8.380 nan 0.000 0.500 158 G N 1.501 110.256 108.800 -0.075 0.000 2.596 158 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 158 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 158 G C -0.155 174.702 174.900 -0.073 0.000 1.240 158 G CA 0.394 45.459 45.100 -0.059 0.000 0.985 158 G HN 0.632 nan 8.290 nan 0.000 0.555 159 D N 1.559 121.924 120.400 -0.058 0.000 2.342 159 D HA 0.102 4.743 4.640 0.000 0.000 0.221 159 D C 1.900 178.156 176.300 -0.074 0.000 1.101 159 D CA -0.056 53.911 54.000 -0.056 0.000 0.837 159 D CB -0.118 40.665 40.800 -0.028 0.000 0.938 159 D HN 0.290 nan 8.370 nan 0.000 0.508 160 N N 0.396 119.033 118.700 -0.105 0.000 2.166 160 N HA -0.100 4.640 4.740 0.000 0.000 0.186 160 N C 1.679 177.106 175.510 -0.138 0.000 1.019 160 N CA 1.002 53.987 53.050 -0.109 0.000 0.856 160 N CB -0.190 38.242 38.487 -0.090 0.000 0.993 160 N HN 0.126 nan 8.380 nan 0.000 0.426 161 T N 1.628 116.008 114.554 -0.291 0.000 2.777 161 T HA -0.073 4.277 4.350 0.000 0.000 0.266 161 T C 1.847 176.533 174.700 -0.024 0.000 1.040 161 T CA 0.893 62.796 62.100 -0.328 0.000 1.141 161 T CB -0.038 68.531 68.868 -0.499 0.000 0.868 161 T HN 0.192 nan 8.240 nan 0.000 0.444 162 Q N 0.573 120.356 119.800 -0.028 0.000 2.084 162 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 162 Q C 2.637 178.658 176.000 0.036 0.000 0.978 162 Q CA 1.007 56.825 55.803 0.025 0.000 0.844 162 Q CB -0.790 27.950 28.738 0.003 0.000 0.898 162 Q HN 0.398 nan 8.270 nan 0.000 0.426 163 V N 0.766 120.685 119.914 0.009 0.000 2.343 163 V HA -0.236 3.884 4.120 0.000 0.000 0.247 163 V C 2.280 178.393 176.094 0.031 0.000 1.051 163 V CA 2.109 64.414 62.300 0.008 0.000 1.036 163 V CB -0.962 30.843 31.823 -0.031 0.000 0.654 163 V HN 0.381 nan 8.190 nan 0.000 0.451 164 T N 0.442 115.038 114.554 0.070 0.000 2.746 164 T HA -0.137 4.213 4.350 0.000 0.000 0.267 164 T C 1.899 176.708 174.700 0.182 0.000 1.039 164 T CA 1.490 63.682 62.100 0.154 0.000 1.142 164 T CB -0.311 68.734 68.868 0.295 0.000 0.866 164 T HN 0.302 nan 8.240 nan 0.000 0.444 165 L N 1.137 122.495 121.223 0.226 0.000 2.083 165 L HA -0.122 4.219 4.340 0.000 0.000 0.209 165 L C 2.513 179.374 176.870 -0.014 0.000 1.083 165 L CA 0.913 55.833 54.840 0.132 0.000 0.752 165 L CB -0.601 41.555 42.059 0.162 0.000 0.899 165 L HN 0.218 nan 8.230 nan 0.000 0.433 166 N N -0.371 118.329 118.700 -0.001 0.000 2.142 166 N HA -0.137 4.603 4.740 0.000 0.000 0.186 166 N C 1.885 177.336 175.510 -0.098 0.000 1.023 166 N CA 1.146 54.175 53.050 -0.036 0.000 0.852 166 N CB -0.528 37.960 38.487 0.001 0.000 0.998 166 N HN 0.105 nan 8.380 nan 0.000 0.424 167 V N 1.706 121.572 119.914 -0.081 0.000 2.343 167 V HA -0.159 3.961 4.120 0.000 0.000 0.247 167 V C 2.394 178.252 176.094 -0.393 0.000 1.051 167 V CA 1.162 63.367 62.300 -0.157 0.000 1.036 167 V CB -0.545 31.267 31.823 -0.019 0.000 0.654 167 V HN 0.219 nan 8.190 nan 0.000 0.451 168 L N -0.064 120.914 121.223 -0.409 0.000 2.042 168 L HA -0.213 4.127 4.340 0.000 0.000 0.210 168 L C 2.335 178.471 176.870 -1.223 0.000 1.076 168 L CA 1.828 56.171 54.840 -0.828 0.000 0.749 168 L CB -0.708 40.913 42.059 -0.729 0.000 0.893 168 L HN 0.378 nan 8.230 nan 0.000 0.432 169 N N -0.908 117.389 118.700 -0.672 0.000 2.166 169 N HA -0.156 4.584 4.740 0.000 0.000 0.186 169 N C 1.729 177.078 175.510 -0.268 0.000 1.019 169 N CA 1.678 54.511 53.050 -0.361 0.000 0.856 169 N CB -0.173 38.249 38.487 -0.108 0.000 0.993 169 N HN 0.204 nan 8.380 nan 0.000 0.426 170 T N 0.565 114.936 114.554 -0.305 0.000 2.708 170 T HA -0.047 4.303 4.350 0.000 0.000 0.266 170 T C 1.921 176.413 174.700 -0.347 0.000 1.037 170 T CA 0.850 62.789 62.100 -0.268 0.000 1.146 170 T CB -0.274 68.454 68.868 -0.232 0.000 0.865 170 T HN 0.183 nan 8.240 nan 0.000 0.435 171 I N 0.372 120.629 120.570 -0.522 0.000 2.226 171 I HA -0.160 4.010 4.170 0.000 0.000 0.245 171 I C 2.066 178.149 176.117 -0.057 0.000 1.100 171 I CA 1.221 62.316 61.300 -0.343 0.000 1.374 171 I CB -0.376 37.361 38.000 -0.438 0.000 1.057 171 I HN 0.144 nan 8.210 nan 0.000 0.413 172 F N 1.335 121.198 119.950 -0.145 0.000 2.102 172 F HA -0.195 4.332 4.527 0.000 0.000 0.298 172 F C 2.456 178.185 175.800 -0.118 0.000 1.105 172 F CA 1.261 59.192 58.000 -0.114 0.000 1.239 172 F CB -1.136 37.790 39.000 -0.124 0.000 0.991 172 F HN -0.009 nan 8.300 nan 0.000 0.474 173 K N 0.137 120.565 120.400 0.046 0.000 2.103 173 K HA -0.128 4.192 4.320 0.000 0.000 0.204 173 K C 2.043 178.573 176.600 -0.118 0.000 1.052 173 K CA 1.154 57.422 56.287 -0.032 0.000 0.945 173 K CB -0.142 32.328 32.500 -0.050 0.000 0.722 173 K HN 0.184 nan 8.250 nan 0.000 0.443 174 K N -0.368 119.865 120.400 -0.277 0.000 2.062 174 K HA -0.094 4.226 4.320 0.000 0.000 0.205 174 K C 1.168 177.446 176.600 -0.536 0.000 1.051 174 K CA 1.352 57.298 56.287 -0.567 0.000 0.941 174 K CB 0.124 31.939 32.500 -1.141 0.000 0.719 174 K HN 0.150 nan 8.250 nan 0.000 0.440 175 Y N -1.965 118.380 120.300 0.075 0.000 2.500 175 Y HA 0.272 4.822 4.550 0.000 0.000 0.246 175 Y C 1.593 177.557 175.900 0.106 0.000 1.146 175 Y CA -0.355 57.787 58.100 0.071 0.000 1.230 175 Y CB 0.802 39.209 38.460 -0.088 0.000 1.214 175 Y HN -0.001 nan 8.280 nan 0.000 0.526 176 G N -0.232 108.672 108.800 0.174 0.000 3.233 176 G HA2 0.371 4.331 3.960 0.000 0.000 0.234 176 G HA3 0.371 4.331 3.960 0.000 0.000 0.234 176 G C 0.740 175.678 174.900 0.064 0.000 1.137 176 G CA 0.386 45.548 45.100 0.103 0.000 0.763 176 G HN 0.379 nan 8.290 nan 0.000 0.549 177 G N 0.449 109.301 108.800 0.086 0.000 2.671 177 G HA2 0.337 4.297 3.960 0.000 0.000 0.275 177 G HA3 0.337 4.297 3.960 0.000 0.000 0.275 177 G C 0.907 175.839 174.900 0.054 0.000 1.368 177 G CA 0.038 45.166 45.100 0.046 0.000 1.044 177 G HN 0.242 nan 8.290 nan 0.000 0.543 178 N N -0.675 118.034 118.700 0.015 0.000 2.309 178 N HA -0.085 4.655 4.740 0.000 0.000 0.182 178 N C 1.478 176.964 175.510 -0.040 0.000 1.018 178 N CA 1.721 54.771 53.050 0.000 0.000 0.876 178 N CB -0.071 38.408 38.487 -0.013 0.000 0.972 178 N HN 0.525 nan 8.380 nan 0.000 0.434 179 E N -0.673 119.467 120.200 -0.100 0.000 2.160 179 E HA -0.152 4.198 4.350 0.000 0.000 0.195 179 E C 0.353 176.684 176.600 -0.448 0.000 0.991 179 E CA 1.153 57.367 56.400 -0.309 0.000 0.810 179 E CB -0.171 29.267 29.700 -0.437 0.000 0.742 179 E HN 0.608 nan 8.360 nan 0.000 0.466 180 Y N -0.719 119.611 120.300 0.050 0.000 2.660 180 Y HA 0.190 4.740 4.550 0.000 0.000 0.254 180 Y C 1.532 177.474 175.900 0.070 0.000 1.176 180 Y CA -0.100 58.041 58.100 0.068 0.000 1.195 180 Y CB 0.280 38.809 38.460 0.115 0.000 1.190 180 Y HN 0.022 nan 8.280 nan 0.000 0.535 181 S N -0.872 114.918 115.700 0.150 0.000 2.474 181 S HA -0.168 4.302 4.470 0.000 0.000 0.235 181 S C 1.360 176.038 174.600 0.130 0.000 0.997 181 S CA 1.366 59.646 58.200 0.134 0.000 0.949 181 S CB -0.228 63.028 63.200 0.093 0.000 0.766 181 S HN 0.562 nan 8.310 nan 0.000 0.517 182 D N 0.830 121.299 120.400 0.116 0.000 2.349 182 D HA 0.071 4.711 4.640 0.000 0.000 0.215 182 D C 1.430 177.806 176.300 0.126 0.000 1.016 182 D CA 0.220 54.285 54.000 0.108 0.000 0.870 182 D CB 0.025 40.870 40.800 0.074 0.000 0.917 182 D HN 0.483 nan 8.370 nan 0.000 0.524 183 V N -0.194 119.811 119.914 0.153 0.000 3.029 183 V HA 0.085 4.205 4.120 0.000 0.000 0.230 183 V C 0.875 177.042 176.094 0.121 0.000 1.254 183 V CA -0.061 62.318 62.300 0.132 0.000 1.276 183 V CB 0.863 32.779 31.823 0.155 0.000 1.080 183 V HN -0.055 nan 8.190 nan 0.000 0.495 184 V N 3.975 123.983 119.914 0.156 0.000 2.405 184 V HA 0.190 4.310 4.120 0.000 0.000 0.264 184 V C 0.830 177.045 176.094 0.201 0.000 1.048 184 V CA 0.410 62.802 62.300 0.152 0.000 0.966 184 V CB 0.707 32.617 31.823 0.144 0.000 1.015 184 V HN 0.562 nan 8.190 nan 0.000 0.477 185 I N 2.008 122.741 120.570 0.271 0.000 3.941 185 I HA 0.739 4.909 4.170 0.000 0.000 0.335 185 I C 0.628 177.011 176.117 0.443 0.000 1.402 185 I CA -0.047 61.459 61.300 0.343 0.000 1.112 185 I CB 0.457 38.611 38.000 0.256 0.000 1.043 185 I HN 0.587 nan 8.210 nan 0.000 0.395 186 G N 1.535 110.529 108.800 0.323 0.000 2.498 186 G HA2 0.500 4.460 3.960 0.000 0.000 0.301 186 G HA3 0.500 4.460 3.960 0.000 0.000 0.301 186 G C -1.583 173.269 174.900 -0.080 0.000 1.577 186 G CA -0.645 44.436 45.100 -0.032 0.000 0.868 186 G HN 0.127 nan 8.290 nan 0.000 0.599 187 I N 1.066 121.540 120.570 -0.161 0.000 2.382 187 I HA 0.346 4.516 4.170 0.000 0.000 0.286 187 I C 0.047 176.050 176.117 -0.189 0.000 1.002 187 I CA -0.603 60.649 61.300 -0.079 0.000 1.135 187 I CB 2.163 40.204 38.000 0.070 0.000 1.288 187 I HN 0.554 nan 8.210 nan 0.000 0.448 188 E N 6.073 126.174 120.200 -0.165 0.000 2.130 188 E HA 0.260 4.611 4.350 0.000 0.000 0.284 188 E C 0.603 177.157 176.600 -0.078 0.000 1.018 188 E CA -0.378 55.902 56.400 -0.200 0.000 0.817 188 E CB 1.016 30.642 29.700 -0.124 0.000 1.078 188 E HN 0.637 nan 8.360 nan 0.000 0.396 189 L N 3.964 125.118 121.223 -0.114 0.000 2.083 189 L HA -0.022 4.318 4.340 0.000 0.000 0.209 189 L C 0.479 177.440 176.870 0.151 0.000 1.083 189 L CA 0.689 55.535 54.840 0.009 0.000 0.752 189 L CB -0.154 41.868 42.059 -0.061 0.000 0.899 189 L HN 0.478 nan 8.230 nan 0.000 0.433 190 L N -0.451 120.843 121.223 0.119 0.000 2.751 190 L HA 0.294 4.634 4.340 0.000 0.000 0.261 190 L C -0.778 176.098 176.870 0.010 0.000 0.927 190 L CA -0.370 54.532 54.840 0.103 0.000 0.968 190 L CB 1.183 43.358 42.059 0.194 0.000 1.432 190 L HN -0.105 nan 8.230 nan 0.000 0.439 191 N N 3.636 122.296 118.700 -0.066 0.000 2.475 191 N HA 0.215 4.955 4.740 0.000 0.000 0.267 191 N C -0.352 174.979 175.510 -0.299 0.000 1.169 191 N CA 0.669 53.610 53.050 -0.183 0.000 0.947 191 N CB 0.432 38.727 38.487 -0.321 0.000 1.061 191 N HN 0.631 nan 8.380 nan 0.000 0.466 192 E N 0.193 120.028 120.200 -0.609 0.000 2.228 192 E HA -0.189 4.162 4.350 0.000 0.000 0.213 192 E C -2.192 174.381 176.600 -0.046 0.000 1.282 192 E CA 0.003 56.100 56.400 -0.505 0.000 0.707 192 E CB -1.233 28.413 29.700 -0.090 0.000 1.150 192 E HN 0.596 nan 8.360 nan 0.000 0.362 193 P HA -0.034 nan 4.420 nan 0.000 0.268 193 P C -0.086 177.343 177.300 0.216 0.000 1.204 193 P CA -0.220 62.893 63.100 0.021 0.000 0.768 193 P CB 0.624 32.337 31.700 0.022 0.000 0.842 194 L N 4.486 125.800 121.223 0.151 0.000 2.395 194 L HA 0.263 4.603 4.340 0.000 0.000 0.268 194 L C 1.713 178.691 176.870 0.180 0.000 1.223 194 L CA 0.329 55.302 54.840 0.221 0.000 1.093 194 L CB -0.846 41.218 42.059 0.008 0.000 1.349 194 L HN 0.573 nan 8.230 nan 0.000 0.427 195 G N 4.403 113.362 108.800 0.265 0.000 2.649 195 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 195 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 195 G C -0.660 174.271 174.900 0.051 0.000 1.189 195 G CA 1.073 46.252 45.100 0.132 0.000 0.777 195 G HN 0.593 nan 8.290 nan 0.000 0.602 196 P HA -0.073 nan 4.420 nan 0.000 0.218 196 P C 1.861 179.138 177.300 -0.038 0.000 1.146 196 P CA 1.866 64.961 63.100 -0.009 0.000 0.813 196 P CB -0.159 31.530 31.700 -0.017 0.000 0.778 197 V N -5.821 114.065 119.914 -0.046 0.000 3.578 197 V HA 0.249 4.369 4.120 0.000 0.000 0.290 197 V C 0.505 176.575 176.094 -0.042 0.000 1.376 197 V CA 0.143 62.390 62.300 -0.088 0.000 1.083 197 V CB -0.741 30.959 31.823 -0.206 0.000 0.911 197 V HN -0.131 nan 8.190 nan 0.000 0.433 198 L N 0.904 122.124 121.223 -0.004 0.000 2.332 198 L HA 0.535 4.875 4.340 0.000 0.000 0.269 198 L C 0.178 177.042 176.870 -0.010 0.000 1.016 198 L CA -0.666 54.180 54.840 0.010 0.000 0.809 198 L CB 1.241 43.330 42.059 0.051 0.000 1.280 198 L HN 0.088 nan 8.230 nan 0.000 0.447 199 N N 1.851 120.539 118.700 -0.020 0.000 2.399 199 N HA 0.053 4.793 4.740 0.000 0.000 0.259 199 N C 0.601 176.100 175.510 -0.019 0.000 1.160 199 N CA -0.170 52.866 53.050 -0.025 0.000 0.946 199 N CB 1.029 39.495 38.487 -0.036 0.000 1.156 199 N HN 0.565 nan 8.380 nan 0.000 0.489 200 M N 1.784 121.375 119.600 -0.015 0.000 2.229 200 M HA -0.103 4.377 4.480 0.000 0.000 0.264 200 M C 0.817 177.109 176.300 -0.013 0.000 1.063 200 M CA 1.034 56.326 55.300 -0.013 0.000 1.114 200 M CB -0.507 32.084 32.600 -0.016 0.000 1.387 200 M HN 0.471 nan 8.290 nan 0.000 0.420 201 D N 0.475 120.871 120.400 -0.008 0.000 2.144 201 D HA -0.118 4.522 4.640 0.000 0.000 0.200 201 D C 1.972 178.282 176.300 0.016 0.000 0.978 201 D CA 1.098 55.101 54.000 0.005 0.000 0.833 201 D CB -0.089 40.715 40.800 0.008 0.000 0.961 201 D HN 0.398 nan 8.370 nan 0.000 0.470 202 K N 0.168 120.566 120.400 -0.003 0.000 2.097 202 K HA -0.079 4.241 4.320 0.000 0.000 0.205 202 K C 2.081 178.688 176.600 0.011 0.000 1.050 202 K CA 0.213 56.497 56.287 -0.006 0.000 0.938 202 K CB -0.072 32.394 32.500 -0.056 0.000 0.718 202 K HN 0.018 nan 8.250 nan 0.000 0.442 203 L N 2.145 123.354 121.223 -0.024 0.000 2.046 203 L HA -0.170 4.170 4.340 0.000 0.000 0.208 203 L C 1.879 178.657 176.870 -0.154 0.000 1.077 203 L CA 1.819 56.606 54.840 -0.088 0.000 0.747 203 L CB -0.227 41.752 42.059 -0.135 0.000 0.896 203 L HN -0.003 nan 8.230 nan 0.000 0.432 204 K N -1.047 119.322 120.400 -0.052 0.000 2.063 204 K HA -0.253 4.067 4.320 0.000 0.000 0.208 204 K C 2.171 178.948 176.600 0.293 0.000 1.048 204 K CA 1.617 57.938 56.287 0.057 0.000 0.928 204 K CB -0.188 32.291 32.500 -0.035 0.000 0.713 204 K HN 0.295 nan 8.250 nan 0.000 0.442 205 Q N 0.567 120.490 119.800 0.205 0.000 2.124 205 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 205 Q C 1.746 177.900 176.000 0.257 0.000 0.977 205 Q CA 1.446 57.379 55.803 0.216 0.000 0.850 205 Q CB -0.338 28.483 28.738 0.140 0.000 0.901 205 Q HN 0.319 nan 8.270 nan 0.000 0.429 206 F N -0.415 119.596 119.950 0.102 0.000 2.102 206 F HA -0.176 4.351 4.527 0.000 0.000 0.298 206 F C 1.422 177.416 175.800 0.323 0.000 1.105 206 F CA 1.211 59.303 58.000 0.152 0.000 1.239 206 F CB -0.379 38.691 39.000 0.116 0.000 0.991 206 F HN 0.082 nan 8.300 nan 0.000 0.474 207 F N 0.228 120.230 119.950 0.086 0.000 2.102 207 F HA -0.164 4.363 4.527 0.000 0.000 0.298 207 F C 2.308 178.134 175.800 0.044 0.000 1.105 207 F CA 1.121 59.121 58.000 0.001 0.000 1.239 207 F CB -1.583 37.578 39.000 0.267 0.000 0.991 207 F HN 0.097 nan 8.300 nan 0.000 0.474 208 L N 0.458 121.906 121.223 0.375 0.000 2.017 208 L HA -0.213 4.127 4.340 0.000 0.000 0.208 208 L C 2.017 178.969 176.870 0.136 0.000 1.073 208 L CA 1.899 56.852 54.840 0.189 0.000 0.745 208 L CB -1.006 41.170 42.059 0.195 0.000 0.894 208 L HN -0.026 nan 8.230 nan 0.000 0.432 209 D N -0.599 119.867 120.400 0.109 0.000 2.117 209 D HA -0.142 4.498 4.640 0.000 0.000 0.197 209 D C 2.098 178.420 176.300 0.037 0.000 0.987 209 D CA 1.424 55.466 54.000 0.070 0.000 0.829 209 D CB -0.540 40.310 40.800 0.083 0.000 0.961 209 D HN 0.503 nan 8.370 nan 0.000 0.460 210 G N -0.296 108.485 108.800 -0.032 0.000 2.421 210 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 210 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 210 G C 1.617 176.494 174.900 -0.039 0.000 1.171 210 G CA 0.782 45.896 45.100 0.024 0.000 0.775 210 G HN 0.314 nan 8.290 nan 0.000 0.543 211 Y N 2.123 122.322 120.300 -0.170 0.000 2.070 211 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 211 Y C 2.760 178.507 175.900 -0.254 0.000 1.148 211 Y CA 2.249 60.189 58.100 -0.267 0.000 1.125 211 Y CB -0.291 38.015 38.460 -0.257 0.000 0.975 211 Y HN 0.131 nan 8.280 nan 0.000 0.492 212 N N 0.137 118.809 118.700 -0.047 0.000 2.104 212 N HA -0.185 4.555 4.740 0.000 0.000 0.190 212 N C 2.040 177.440 175.510 -0.184 0.000 1.024 212 N CA 1.838 54.827 53.050 -0.102 0.000 0.853 212 N CB -0.759 37.753 38.487 0.042 0.000 1.008 212 N HN 0.570 nan 8.380 nan 0.000 0.424 213 S N 0.935 116.570 115.700 -0.109 0.000 2.368 213 S HA -0.099 4.372 4.470 0.000 0.000 0.225 213 S C 2.024 176.503 174.600 -0.202 0.000 1.030 213 S CA 0.624 58.797 58.200 -0.045 0.000 0.999 213 S CB -0.656 62.635 63.200 0.152 0.000 0.844 213 S HN 0.201 nan 8.310 nan 0.000 0.459 214 L N 2.080 122.940 121.223 -0.605 0.000 2.017 214 L HA 0.028 4.368 4.340 0.000 0.000 0.208 214 L C 2.592 179.117 176.870 -0.575 0.000 1.073 214 L CA 1.690 55.946 54.840 -0.974 0.000 0.745 214 L CB -0.648 40.524 42.059 -1.479 0.000 0.894 214 L HN 0.112 nan 8.230 nan 0.000 0.432 215 R N -0.416 119.722 120.500 -0.604 0.000 2.115 215 R HA -0.118 4.222 4.340 0.000 0.000 0.230 215 R C 2.159 178.324 176.300 -0.225 0.000 1.111 215 R CA 1.346 57.176 56.100 -0.449 0.000 0.976 215 R CB -0.578 29.388 30.300 -0.557 0.000 0.870 215 R HN 0.623 nan 8.270 nan 0.000 0.445 216 Q N -0.171 119.515 119.800 -0.190 0.000 2.291 216 Q HA -0.090 4.251 4.340 0.000 0.000 0.205 216 Q C 1.684 177.641 176.000 -0.071 0.000 0.970 216 Q CA 1.780 57.528 55.803 -0.093 0.000 0.876 216 Q CB -0.095 28.606 28.738 -0.062 0.000 0.935 216 Q HN 0.453 nan 8.270 nan 0.000 0.455 217 T N -3.505 110.991 114.554 -0.095 0.000 3.113 217 T HA 0.109 4.459 4.350 0.000 0.000 0.263 217 T C 1.365 176.033 174.700 -0.054 0.000 1.143 217 T CA 0.626 62.689 62.100 -0.061 0.000 1.090 217 T CB 0.115 68.950 68.868 -0.055 0.000 0.922 217 T HN 0.439 nan 8.240 nan 0.000 0.521 218 G N 0.653 109.416 108.800 -0.062 0.000 2.143 218 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 218 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 218 G C 0.142 175.024 174.900 -0.031 0.000 0.981 218 G CA 0.250 45.334 45.100 -0.028 0.000 0.665 218 G HN 0.953 nan 8.290 nan 0.000 0.528 219 S N -0.450 115.192 115.700 -0.096 0.000 2.548 219 S HA 0.479 4.949 4.470 0.000 0.000 0.277 219 S C 1.514 176.043 174.600 -0.119 0.000 1.315 219 S CA 0.341 58.476 58.200 -0.108 0.000 1.050 219 S CB 1.445 64.531 63.200 -0.191 0.000 0.918 219 S HN 1.573 nan 8.310 nan 0.000 0.497 220 V N 2.424 122.324 119.914 -0.023 0.000 3.483 220 V HA 0.334 4.454 4.120 0.000 0.000 0.301 220 V C 0.557 176.628 176.094 -0.039 0.000 1.389 220 V CA -0.273 62.051 62.300 0.039 0.000 1.101 220 V CB -0.758 31.239 31.823 0.289 0.000 0.971 220 V HN 0.745 nan 8.190 nan 0.000 0.434 221 T N 4.299 118.800 114.554 -0.088 0.000 2.902 221 T HA 0.256 4.606 4.350 0.000 0.000 0.301 221 T C -2.354 172.267 174.700 -0.132 0.000 1.012 221 T CA -0.118 61.953 62.100 -0.049 0.000 1.151 221 T CB 0.656 69.495 68.868 -0.049 0.000 0.946 221 T HN 0.362 nan 8.240 nan 0.000 0.542 222 P HA 0.127 nan 4.420 nan 0.000 0.265 222 P C -0.665 176.506 177.300 -0.215 0.000 1.193 222 P CA -0.261 62.788 63.100 -0.084 0.000 0.765 222 P CB 0.359 32.084 31.700 0.041 0.000 0.823 223 V N 5.437 125.193 119.914 -0.263 0.000 2.432 223 V HA 0.205 4.325 4.120 0.000 0.000 0.275 223 V C 0.407 176.261 176.094 -0.399 0.000 1.043 223 V CA -0.278 61.837 62.300 -0.307 0.000 0.925 223 V CB 0.649 32.336 31.823 -0.226 0.000 0.985 223 V HN 0.348 nan 8.190 nan 0.000 0.466 224 I N 6.664 126.930 120.570 -0.506 0.000 2.339 224 I HA 0.472 4.643 4.170 0.000 0.000 0.290 224 I C -0.009 175.745 176.117 -0.606 0.000 0.994 224 I CA -0.437 60.471 61.300 -0.653 0.000 1.191 224 I CB 1.361 38.734 38.000 -1.045 0.000 1.343 224 I HN 0.575 nan 8.210 nan 0.000 0.458 225 I N 3.040 123.201 120.570 -0.682 0.000 2.404 225 I HA 0.464 4.634 4.170 0.000 0.000 0.293 225 I C 0.166 175.853 176.117 -0.718 0.000 0.992 225 I CA -0.607 60.158 61.300 -0.893 0.000 1.149 225 I CB 1.868 39.100 38.000 -1.279 0.000 1.315 225 I HN 0.530 nan 8.210 nan 0.000 0.446 226 H N 5.801 124.502 119.070 -0.615 0.000 2.629 226 H HA 0.050 4.607 4.556 0.000 0.000 0.357 226 H C 0.097 175.104 175.328 -0.535 0.000 1.121 226 H CA 0.202 55.939 56.048 -0.518 0.000 1.406 226 H CB 1.725 31.241 29.762 -0.409 0.000 1.456 226 H HN 0.922 nan 8.280 nan 0.000 0.579 227 D N 2.991 122.588 120.400 -1.338 0.000 2.378 227 D HA -0.038 4.602 4.640 0.000 0.000 0.227 227 D C 1.110 177.318 176.300 -0.154 0.000 1.012 227 D CA 0.664 54.278 54.000 -0.643 0.000 0.905 227 D CB -0.363 40.249 40.800 -0.313 0.000 0.895 227 D HN 0.687 nan 8.370 nan 0.000 0.532 228 A N -0.874 121.731 122.820 -0.358 0.000 2.826 228 A HA -0.231 4.089 4.320 0.000 0.000 0.274 228 A C 0.828 178.470 177.584 0.098 0.000 1.443 228 A CA 0.763 52.824 52.037 0.040 0.000 0.833 228 A CB -2.778 16.394 19.000 0.286 0.000 1.023 228 A HN 0.518 nan 8.150 nan 0.000 0.600 229 F N -3.561 116.431 119.950 0.070 0.000 3.057 229 F HA -0.244 4.283 4.527 0.000 0.000 0.287 229 F C 0.880 176.670 175.800 -0.016 0.000 0.834 229 F CA 1.302 59.338 58.000 0.061 0.000 1.147 229 F CB -2.084 36.994 39.000 0.129 0.000 1.245 229 F HN 0.621 nan 8.300 nan 0.000 0.509 230 Q N 0.613 120.429 119.800 0.027 0.000 2.317 230 Q HA 0.604 4.944 4.340 0.000 0.000 0.229 230 Q C 0.678 176.662 176.000 -0.027 0.000 0.984 230 Q CA -0.256 55.465 55.803 -0.136 0.000 0.911 230 Q CB 1.265 29.674 28.738 -0.547 0.000 1.217 230 Q HN 0.259 nan 8.270 nan 0.000 0.501 231 V N -1.266 118.653 119.914 0.008 0.000 2.999 231 V HA 0.142 4.262 4.120 0.000 0.000 0.307 231 V C 0.243 176.438 176.094 0.169 0.000 1.084 231 V CA -0.616 61.743 62.300 0.098 0.000 1.155 231 V CB -0.327 31.592 31.823 0.160 0.000 0.975 231 V HN 0.465 nan 8.190 nan 0.000 0.490 232 F N 3.210 123.279 119.950 0.198 0.000 2.635 232 F HA 0.429 4.956 4.527 0.000 0.000 0.379 232 F C 1.727 177.667 175.800 0.233 0.000 1.094 232 F CA 1.955 60.077 58.000 0.203 0.000 1.300 232 F CB -0.037 39.062 39.000 0.165 0.000 1.035 232 F HN 1.142 nan 8.300 nan 0.000 0.581 233 G N 2.303 111.403 108.800 0.500 0.000 2.225 233 G HA2 -0.429 3.531 3.960 0.000 0.000 0.254 233 G HA3 -0.429 3.531 3.960 0.000 0.000 0.254 233 G C 1.030 176.084 174.900 0.257 0.000 0.988 233 G CA 0.446 45.754 45.100 0.346 0.000 0.625 233 G HN 0.747 nan 8.290 nan 0.000 0.527 234 Y N 0.184 120.541 120.300 0.096 0.000 2.193 234 Y HA -0.065 4.485 4.550 0.000 0.000 0.285 234 Y C 2.227 177.969 175.900 -0.263 0.000 1.166 234 Y CA 2.643 60.640 58.100 -0.172 0.000 1.181 234 Y CB -0.182 38.050 38.460 -0.381 0.000 0.976 234 Y HN 0.407 nan 8.280 nan 0.000 0.520 235 W N 0.162 121.611 121.300 0.248 0.000 3.353 235 W HA 0.110 4.770 4.660 0.000 0.000 0.304 235 W C 1.668 178.364 176.519 0.296 0.000 1.273 235 W CA -0.093 57.388 57.345 0.226 0.000 1.773 235 W CB -0.272 29.329 29.460 0.235 0.000 1.095 235 W HN -0.035 nan 8.180 nan 0.000 0.676 236 N N 1.397 120.301 118.700 0.339 0.000 2.149 236 N HA -0.178 4.562 4.740 0.000 0.000 0.188 236 N C 1.302 176.896 175.510 0.140 0.000 1.019 236 N CA 1.568 54.750 53.050 0.221 0.000 0.857 236 N CB -0.589 37.969 38.487 0.117 0.000 0.997 236 N HN 0.314 nan 8.380 nan 0.000 0.426 237 N N -0.463 118.319 118.700 0.137 0.000 2.268 237 N HA -0.033 4.707 4.740 0.000 0.000 0.204 237 N C -0.621 175.018 175.510 0.214 0.000 1.124 237 N CA -0.243 52.867 53.050 0.099 0.000 0.838 237 N CB -0.387 38.112 38.487 0.020 0.000 0.994 237 N HN 0.068 nan 8.380 nan 0.000 0.489 238 F N 1.238 121.295 119.950 0.178 0.000 2.495 238 F HA 0.454 4.981 4.527 0.000 0.000 0.327 238 F C 0.295 176.212 175.800 0.195 0.000 1.103 238 F CA -1.317 56.803 58.000 0.199 0.000 0.949 238 F CB 0.952 40.169 39.000 0.362 0.000 1.142 238 F HN -0.042 nan 8.300 nan 0.000 0.457 239 L N 4.122 124.979 121.223 -0.610 0.000 3.755 239 L HA -0.216 4.124 4.340 0.000 0.000 0.587 239 L C -0.295 176.480 176.870 -0.157 0.000 1.235 239 L CA 0.765 55.269 54.840 -0.561 0.000 0.876 239 L CB -1.806 39.819 42.059 -0.722 0.000 1.431 239 L HN 0.832 nan 8.230 nan 0.000 0.840 240 T N -4.149 110.318 114.554 -0.144 0.000 2.918 240 T HA 0.565 4.915 4.350 0.000 0.000 0.286 240 T C 1.083 175.729 174.700 -0.091 0.000 1.026 240 T CA -0.524 61.519 62.100 -0.095 0.000 1.031 240 T CB 2.392 71.208 68.868 -0.087 0.000 1.046 240 T HN -0.069 nan 8.240 nan 0.000 0.479 241 V N 1.781 121.644 119.914 -0.085 0.000 2.469 241 V HA -0.131 3.989 4.120 0.000 0.000 0.251 241 V C 3.011 179.082 176.094 -0.039 0.000 1.064 241 V CA 2.402 64.675 62.300 -0.045 0.000 1.066 241 V CB -1.409 30.371 31.823 -0.072 0.000 0.667 241 V HN 1.090 nan 8.190 nan 0.000 0.461 242 A N -0.410 122.378 122.820 -0.053 0.000 2.024 242 A HA -0.215 4.106 4.320 0.000 0.000 0.220 242 A C 1.892 179.457 177.584 -0.031 0.000 1.164 242 A CA 1.720 53.733 52.037 -0.040 0.000 0.643 242 A CB -0.328 18.648 19.000 -0.041 0.000 0.806 242 A HN 0.677 nan 8.150 nan 0.000 0.451 243 E N -1.456 118.720 120.200 -0.040 0.000 2.451 243 E HA 0.354 4.704 4.350 0.000 0.000 0.194 243 E C 0.843 177.436 176.600 -0.012 0.000 1.027 243 E CA 0.151 56.529 56.400 -0.037 0.000 0.914 243 E CB 0.049 29.709 29.700 -0.068 0.000 1.054 243 E HN 0.637 nan 8.360 nan 0.000 0.461 244 G N 1.851 110.663 108.800 0.020 0.000 2.179 244 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 244 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 244 G C -0.046 174.988 174.900 0.223 0.000 1.010 244 G CA 0.144 45.305 45.100 0.101 0.000 0.736 244 G HN 0.294 nan 8.290 nan 0.000 0.513 245 Q N -0.147 119.696 119.800 0.072 0.000 2.307 245 Q HA 0.636 4.976 4.340 0.000 0.000 0.262 245 Q C 0.211 176.229 176.000 0.029 0.000 0.961 245 Q CA -0.771 54.971 55.803 -0.102 0.000 0.882 245 Q CB 1.457 29.852 28.738 -0.573 0.000 1.264 245 Q HN 0.593 nan 8.270 nan 0.000 0.446 246 W N 1.191 122.498 121.300 0.013 0.000 3.083 246 W HA 0.477 5.137 4.660 0.000 0.000 0.333 246 W C -0.888 175.692 176.519 0.102 0.000 1.217 246 W CA -1.191 56.160 57.345 0.011 0.000 1.170 246 W CB 0.513 29.984 29.460 0.018 0.000 1.437 246 W HN 0.620 nan 8.180 nan 0.000 0.557 247 N N 0.488 119.305 118.700 0.194 0.000 2.726 247 N HA -0.153 4.587 4.740 0.000 0.000 0.253 247 N C -1.354 174.152 175.510 -0.007 0.000 1.059 247 N CA 0.683 53.839 53.050 0.176 0.000 0.701 247 N CB -1.355 37.168 38.487 0.060 0.000 0.899 247 N HN 0.396 nan 8.380 nan 0.000 0.548 248 V N 0.303 120.201 119.914 -0.026 0.000 2.540 248 V HA 0.687 4.807 4.120 0.000 0.000 0.302 248 V C 0.340 176.365 176.094 -0.114 0.000 1.035 248 V CA -0.764 61.443 62.300 -0.155 0.000 0.873 248 V CB 2.404 34.074 31.823 -0.255 0.000 0.992 248 V HN 0.001 nan 8.190 nan 0.000 0.428 249 V N 4.788 124.556 119.914 -0.244 0.000 2.656 249 V HA 0.500 4.620 4.120 0.000 0.000 0.307 249 V C -0.335 175.556 176.094 -0.337 0.000 1.051 249 V CA -0.738 61.442 62.300 -0.199 0.000 0.893 249 V CB 2.270 33.930 31.823 -0.271 0.000 0.999 249 V HN 0.590 nan 8.190 nan 0.000 0.426 250 V N 2.832 122.586 119.914 -0.267 0.000 2.439 250 V HA 0.348 4.468 4.120 0.000 0.000 0.282 250 V C -0.280 175.588 176.094 -0.375 0.000 1.039 250 V CA -0.307 61.736 62.300 -0.428 0.000 0.913 250 V CB 1.693 33.271 31.823 -0.409 0.000 0.983 250 V HN 0.947 nan 8.190 nan 0.000 0.460 251 D N 3.377 123.524 120.400 -0.422 0.000 2.373 251 D HA 0.237 4.877 4.640 0.000 0.000 0.227 251 D C -0.384 175.689 176.300 -0.379 0.000 1.091 251 D CA -0.248 53.645 54.000 -0.178 0.000 0.840 251 D CB 0.365 41.181 40.800 0.028 0.000 1.060 251 D HN 0.520 nan 8.370 nan 0.000 0.502 252 H N 3.049 122.055 119.070 -0.105 0.000 2.458 252 H HA 0.317 4.873 4.556 0.000 0.000 0.330 252 H C -0.128 175.047 175.328 -0.255 0.000 1.111 252 H CA -0.217 55.631 56.048 -0.333 0.000 1.245 252 H CB 0.864 30.461 29.762 -0.275 0.000 1.456 252 H HN 0.524 nan 8.280 nan 0.000 0.488 253 H N 2.241 121.093 119.070 -0.365 0.000 2.492 253 H HA 0.356 4.912 4.556 0.000 0.000 0.345 253 H C -0.242 174.587 175.328 -0.833 0.000 1.136 253 H CA -0.756 55.047 56.048 -0.409 0.000 1.202 253 H CB 1.609 31.356 29.762 -0.025 0.000 1.524 253 H HN 0.541 nan 8.280 nan 0.000 0.506 254 H N 2.602 121.321 119.070 -0.587 0.000 2.934 254 H HA 0.182 4.738 4.556 0.000 0.000 0.340 254 H C -1.289 173.676 175.328 -0.606 0.000 1.008 254 H CA -0.467 55.142 56.048 -0.733 0.000 1.317 254 H CB 1.030 29.988 29.762 -1.340 0.000 1.670 254 H HN 0.645 nan 8.280 nan 0.000 0.516 255 Y N -0.096 120.484 120.300 0.466 0.000 2.638 255 Y HA 0.348 4.898 4.550 0.000 0.000 0.339 255 Y C 0.460 176.754 175.900 0.656 0.000 1.084 255 Y CA -0.860 57.593 58.100 0.587 0.000 1.068 255 Y CB 1.947 40.758 38.460 0.584 0.000 1.294 255 Y HN 0.382 nan 8.280 nan 0.000 0.480 256 Q N 1.016 121.232 119.800 0.693 0.000 2.215 256 Q HA 0.267 4.607 4.340 0.000 0.000 0.337 256 Q C -0.008 176.165 176.000 0.288 0.000 0.887 256 Q CA -0.051 56.068 55.803 0.527 0.000 1.134 256 Q CB 1.250 30.326 28.738 0.564 0.000 1.303 256 Q HN 0.682 nan 8.270 nan 0.000 0.421 257 V N -4.450 115.536 119.914 0.119 0.000 3.382 257 V HA 0.308 4.429 4.120 0.000 0.000 0.296 257 V C 0.399 176.329 176.094 -0.273 0.000 1.529 257 V CA 0.027 62.235 62.300 -0.152 0.000 1.048 257 V CB -0.135 31.487 31.823 -0.335 0.000 0.878 257 V HN 0.153 nan 8.190 nan 0.000 0.442 258 F N 2.979 123.040 119.950 0.184 0.000 2.668 258 F HA 0.665 5.192 4.527 0.000 0.000 0.297 258 F C 0.927 176.793 175.800 0.111 0.000 1.124 258 F CA 0.160 58.226 58.000 0.109 0.000 1.353 258 F CB 0.303 39.319 39.000 0.027 0.000 0.992 258 F HN 0.394 nan 8.300 nan 0.000 0.524 259 S N -2.294 113.544 115.700 0.230 0.000 2.550 259 S HA 0.565 5.035 4.470 0.000 0.000 0.270 259 S C 0.837 175.512 174.600 0.126 0.000 1.145 259 S CA -0.369 57.930 58.200 0.166 0.000 0.852 259 S CB 1.137 64.430 63.200 0.156 0.000 1.119 259 S HN 0.105 nan 8.310 nan 0.000 0.465 260 G N 1.112 109.965 108.800 0.090 0.000 2.440 260 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 260 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 260 G C 1.298 176.230 174.900 0.053 0.000 1.154 260 G CA 0.979 46.116 45.100 0.062 0.000 0.767 260 G HN 1.262 nan 8.290 nan 0.000 0.552 261 G N 0.510 109.344 108.800 0.056 0.000 2.418 261 G HA2 -0.134 3.827 3.960 0.000 0.000 0.217 261 G HA3 -0.134 3.827 3.960 0.000 0.000 0.217 261 G C 1.638 176.563 174.900 0.042 0.000 1.158 261 G CA 1.123 46.248 45.100 0.042 0.000 0.771 261 G HN 0.532 nan 8.290 nan 0.000 0.545 262 E N -0.062 120.192 120.200 0.089 0.000 2.072 262 E HA 0.020 4.370 4.350 0.000 0.000 0.191 262 E C 2.550 179.220 176.600 0.116 0.000 0.985 262 E CA 0.376 56.844 56.400 0.113 0.000 0.801 262 E CB -0.167 29.660 29.700 0.213 0.000 0.750 262 E HN 0.363 nan 8.360 nan 0.000 0.452 263 L N 0.963 122.265 121.223 0.133 0.000 2.141 263 L HA -0.135 4.205 4.340 0.000 0.000 0.209 263 L C 2.474 179.418 176.870 0.124 0.000 1.094 263 L CA 1.171 56.113 54.840 0.170 0.000 0.763 263 L CB -0.324 41.841 42.059 0.176 0.000 0.908 263 L HN 0.188 nan 8.230 nan 0.000 0.437 264 S N -0.999 114.720 115.700 0.032 0.000 2.562 264 S HA 0.019 4.489 4.470 0.000 0.000 0.221 264 S C 0.965 175.524 174.600 -0.069 0.000 0.975 264 S CA -0.350 57.839 58.200 -0.018 0.000 0.918 264 S CB -0.182 63.001 63.200 -0.030 0.000 0.772 264 S HN 0.271 nan 8.310 nan 0.000 0.531 265 R N 2.996 123.395 120.500 -0.167 0.000 2.623 265 R HA 0.186 4.527 4.340 0.000 0.000 0.271 265 R C 0.229 176.377 176.300 -0.254 0.000 1.043 265 R CA 0.031 55.937 56.100 -0.323 0.000 1.083 265 R CB 0.124 30.027 30.300 -0.661 0.000 0.974 265 R HN 0.623 nan 8.270 nan 0.000 0.436 266 N N 1.724 120.325 118.700 -0.167 0.000 2.354 266 N HA -0.066 4.674 4.740 0.000 0.000 0.246 266 N C 0.745 176.224 175.510 -0.052 0.000 1.285 266 N CA -0.357 52.646 53.050 -0.077 0.000 0.925 266 N CB 0.389 38.838 38.487 -0.065 0.000 1.174 266 N HN 0.540 nan 8.380 nan 0.000 0.478 267 I N 0.009 120.577 120.570 -0.003 0.000 2.286 267 I HA -0.235 3.935 4.170 0.000 0.000 0.248 267 I C 1.315 177.405 176.117 -0.046 0.000 1.115 267 I CA 1.412 62.708 61.300 -0.008 0.000 1.392 267 I CB -0.710 37.239 38.000 -0.086 0.000 1.065 267 I HN 0.513 nan 8.210 nan 0.000 0.418 268 N N 0.809 119.468 118.700 -0.069 0.000 2.166 268 N HA -0.175 4.566 4.740 0.000 0.000 0.186 268 N C 1.450 176.908 175.510 -0.087 0.000 1.019 268 N CA 1.643 54.646 53.050 -0.077 0.000 0.856 268 N CB -0.453 37.992 38.487 -0.070 0.000 0.993 268 N HN 0.429 nan 8.380 nan 0.000 0.426 269 D N -0.122 120.209 120.400 -0.114 0.000 2.183 269 D HA -0.071 4.569 4.640 0.000 0.000 0.203 269 D C 1.773 177.971 176.300 -0.169 0.000 0.969 269 D CA 0.702 54.614 54.000 -0.147 0.000 0.842 269 D CB -0.312 40.381 40.800 -0.178 0.000 0.957 269 D HN 0.363 nan 8.370 nan 0.000 0.484 270 H N 0.357 119.337 119.070 -0.150 0.000 2.352 270 H HA -0.036 4.521 4.556 0.000 0.000 0.299 270 H C 2.341 177.583 175.328 -0.143 0.000 1.097 270 H CA 0.771 56.705 56.048 -0.190 0.000 1.311 270 H CB -0.089 29.456 29.762 -0.361 0.000 1.377 270 H HN 0.223 nan 8.280 nan 0.000 0.504 271 I N 0.018 120.588 120.570 -0.000 0.000 2.286 271 I HA -0.206 3.964 4.170 0.000 0.000 0.245 271 I C 2.470 178.506 176.117 -0.134 0.000 1.104 271 I CA 0.699 61.968 61.300 -0.052 0.000 1.397 271 I CB -0.143 37.812 38.000 -0.075 0.000 1.072 271 I HN 0.057 nan 8.210 nan 0.000 0.417 272 S N 0.410 116.035 115.700 -0.125 0.000 2.370 272 S HA -0.156 4.314 4.470 0.000 0.000 0.226 272 S C 2.106 176.598 174.600 -0.180 0.000 1.033 272 S CA 1.279 59.403 58.200 -0.127 0.000 1.011 272 S CB -0.298 62.844 63.200 -0.097 0.000 0.852 272 S HN 0.221 nan 8.310 nan 0.000 0.457 273 V N 1.891 121.657 119.914 -0.247 0.000 2.295 273 V HA -0.204 3.916 4.120 0.000 0.000 0.246 273 V C 2.637 178.180 176.094 -0.919 0.000 1.049 273 V CA 1.682 63.728 62.300 -0.423 0.000 1.024 273 V CB -1.227 30.395 31.823 -0.335 0.000 0.648 273 V HN 0.543 nan 8.190 nan 0.000 0.447 274 A N -0.835 121.454 122.820 -0.885 0.000 1.883 274 A HA -0.282 4.038 4.320 0.000 0.000 0.217 274 A C 2.376 179.724 177.584 -0.395 0.000 1.186 274 A CA 2.355 53.856 52.037 -0.892 0.000 0.624 274 A CB -1.209 17.517 19.000 -0.457 0.000 0.822 274 A HN 0.601 nan 8.150 nan 0.000 0.444 275 c N -0.824 117.620 118.600 -0.260 0.000 2.413 275 c HA -0.110 4.460 4.570 0.000 0.000 0.276 275 c C 2.672 176.808 174.090 0.076 0.000 1.248 275 c CA 1.376 57.631 56.329 -0.124 0.000 1.742 275 c CB -1.729 40.664 42.510 -0.194 0.000 2.017 275 c HN 0.828 nan 8.230 nan 0.000 0.481 276 N N -0.345 118.395 118.700 0.068 0.000 2.223 276 N HA -0.135 4.605 4.740 0.000 0.000 0.185 276 N C 1.659 177.313 175.510 0.239 0.000 1.016 276 N CA 1.330 54.520 53.050 0.233 0.000 0.863 276 N CB -0.199 38.353 38.487 0.108 0.000 0.983 276 N HN 0.547 nan 8.380 nan 0.000 0.429 277 W N 0.696 122.052 121.300 0.094 0.000 2.325 277 W HA 0.058 4.718 4.660 0.000 0.000 0.299 277 W C 2.377 178.882 176.519 -0.024 0.000 1.215 277 W CA 1.208 58.571 57.345 0.030 0.000 1.244 277 W CB -1.433 27.977 29.460 -0.083 0.000 1.140 277 W HN 0.212 nan 8.180 nan 0.000 0.523 278 G N -0.882 108.065 108.800 0.246 0.000 2.414 278 G HA2 -0.242 3.719 3.960 0.000 0.000 0.215 278 G HA3 -0.242 3.719 3.960 0.000 0.000 0.215 278 G C 1.437 176.401 174.900 0.106 0.000 1.188 278 G CA 0.839 45.977 45.100 0.062 0.000 0.783 278 G HN 0.254 nan 8.290 nan 0.000 0.537 279 W N 1.220 122.681 121.300 0.268 0.000 2.335 279 W HA -0.030 4.630 4.660 0.000 0.000 0.311 279 W C 2.410 178.953 176.519 0.038 0.000 1.213 279 W CA 0.780 58.261 57.345 0.227 0.000 1.274 279 W CB 0.009 29.568 29.460 0.164 0.000 1.148 279 W HN 0.130 nan 8.180 nan 0.000 0.498 280 D N -0.239 120.205 120.400 0.074 0.000 2.123 280 D HA -0.110 4.530 4.640 0.000 0.000 0.200 280 D C 2.213 178.244 176.300 -0.448 0.000 0.976 280 D CA 1.691 55.510 54.000 -0.302 0.000 0.831 280 D CB -0.915 39.432 40.800 -0.756 0.000 0.974 280 D HN 0.111 nan 8.370 nan 0.000 0.469 281 A N 0.829 123.366 122.820 -0.471 0.000 1.972 281 A HA -0.187 4.133 4.320 0.000 0.000 0.219 281 A C 2.066 179.699 177.584 0.083 0.000 1.169 281 A CA 1.585 53.593 52.037 -0.049 0.000 0.635 281 A CB -0.349 18.785 19.000 0.223 0.000 0.810 281 A HN 0.043 nan 8.150 nan 0.000 0.446 282 K N 0.534 120.957 120.400 0.038 0.000 2.152 282 K HA -0.106 4.214 4.320 0.000 0.000 0.206 282 K C 1.666 178.303 176.600 0.061 0.000 1.048 282 K CA 1.753 58.032 56.287 -0.014 0.000 0.933 282 K CB -0.216 32.246 32.500 -0.062 0.000 0.721 282 K HN 0.538 nan 8.250 nan 0.000 0.447 283 K N 0.504 120.964 120.400 0.100 0.000 2.432 283 K HA -0.003 4.317 4.320 0.000 0.000 0.196 283 K C 0.038 176.711 176.600 0.123 0.000 1.038 283 K CA 0.356 56.709 56.287 0.111 0.000 0.986 283 K CB 0.123 32.693 32.500 0.116 0.000 0.782 283 K HN 0.291 nan 8.250 nan 0.000 0.485 284 E N 0.583 120.882 120.200 0.164 0.000 2.392 284 E HA -0.004 4.346 4.350 0.000 0.000 0.259 284 E C 0.749 177.429 176.600 0.133 0.000 1.108 284 E CA -0.018 56.508 56.400 0.210 0.000 0.916 284 E CB 1.042 30.954 29.700 0.353 0.000 0.989 284 E HN 0.088 nan 8.360 nan 0.000 0.432 285 S N 0.733 116.481 115.700 0.079 0.000 2.548 285 S HA 0.026 4.496 4.470 0.000 0.000 0.215 285 S C 0.478 174.962 174.600 -0.194 0.000 0.976 285 S CA -0.110 58.048 58.200 -0.071 0.000 0.908 285 S CB 0.122 63.239 63.200 -0.138 0.000 0.781 285 S HN 0.409 nan 8.310 nan 0.000 0.519 286 H N 0.173 119.268 119.070 0.043 0.000 2.502 286 H HA 0.256 4.812 4.556 0.000 0.000 0.338 286 H C -0.245 175.133 175.328 0.084 0.000 1.155 286 H CA -0.778 55.254 56.048 -0.027 0.000 1.237 286 H CB 0.442 30.207 29.762 0.004 0.000 1.534 286 H HN 0.304 nan 8.280 nan 0.000 0.523 287 W N 2.489 123.881 121.300 0.154 0.000 2.293 287 W HA -0.068 4.593 4.660 0.000 0.000 0.342 287 W C 0.565 177.134 176.519 0.083 0.000 1.274 287 W CA 0.261 57.664 57.345 0.097 0.000 1.290 287 W CB -0.751 28.706 29.460 -0.005 0.000 1.176 287 W HN 0.673 nan 8.180 nan 0.000 0.570 288 N N -0.074 118.841 118.700 0.359 0.000 2.331 288 N HA 0.672 5.412 4.740 0.000 0.000 0.280 288 N C -2.147 173.525 175.510 0.269 0.000 1.155 288 N CA -0.865 52.338 53.050 0.255 0.000 0.822 288 N CB 1.987 40.658 38.487 0.306 0.000 1.619 288 N HN -0.028 nan 8.380 nan 0.000 0.476 289 V N 0.058 120.115 119.914 0.238 0.000 2.760 289 V HA 0.782 4.902 4.120 0.000 0.000 0.309 289 V C -0.270 175.928 176.094 0.173 0.000 1.077 289 V CA -1.038 61.391 62.300 0.216 0.000 0.910 289 V CB 1.768 33.732 31.823 0.235 0.000 1.008 289 V HN 1.006 nan 8.190 nan 0.000 0.424 290 A N 2.705 125.546 122.820 0.034 0.000 2.666 290 A HA 0.524 4.844 4.320 0.000 0.000 0.301 290 A C 1.369 179.017 177.584 0.106 0.000 1.470 290 A CA 0.407 52.354 52.037 -0.150 0.000 1.159 290 A CB -0.257 18.060 19.000 -1.138 0.000 1.116 290 A HN 1.230 nan 8.150 nan 0.000 0.548 291 G N 0.887 109.854 108.800 0.277 0.000 2.813 291 G HA2 0.211 4.171 3.960 0.000 0.000 0.209 291 G HA3 0.211 4.171 3.960 0.000 0.000 0.209 291 G C 0.411 175.460 174.900 0.249 0.000 1.150 291 G CA 0.309 45.619 45.100 0.350 0.000 0.785 291 G HN 0.672 nan 8.290 nan 0.000 0.535 292 E N -0.368 119.903 120.200 0.117 0.000 2.343 292 E HA 0.419 4.769 4.350 0.000 0.000 0.286 292 E C -1.456 175.221 176.600 0.128 0.000 0.915 292 E CA -1.067 55.348 56.400 0.024 0.000 0.784 292 E CB 1.728 31.092 29.700 -0.561 0.000 1.251 292 E HN 0.278 nan 8.360 nan 0.000 0.407 293 W N 1.443 122.760 121.300 0.028 0.000 2.982 293 W HA 0.613 5.273 4.660 0.000 0.000 0.344 293 W C -1.503 174.998 176.519 -0.030 0.000 1.215 293 W CA -0.389 56.964 57.345 0.013 0.000 1.182 293 W CB 0.137 29.705 29.460 0.180 0.000 1.437 293 W HN 0.571 nan 8.180 nan 0.000 0.570 294 S N -0.501 115.162 115.700 -0.062 0.000 2.790 294 S HA 0.729 5.199 4.470 0.000 0.000 0.292 294 S C -0.076 174.492 174.600 -0.053 0.000 1.197 294 S CA -0.039 57.759 58.200 -0.671 0.000 0.851 294 S CB 1.182 63.850 63.200 -0.887 0.000 1.217 294 S HN 1.459 nan 8.310 nan 0.000 0.526 295 A N -0.129 122.688 122.820 -0.005 0.000 2.275 295 A HA 0.732 5.052 4.320 0.000 0.000 0.212 295 A C 1.141 178.778 177.584 0.089 0.000 1.201 295 A CA 0.378 52.519 52.037 0.173 0.000 0.843 295 A CB -1.121 18.023 19.000 0.241 0.000 0.873 295 A HN 1.514 nan 8.150 nan 0.000 0.492 296 A N -0.092 122.595 122.820 -0.223 0.000 2.524 296 A HA 0.471 4.791 4.320 0.000 0.000 0.250 296 A C 0.636 178.154 177.584 -0.110 0.000 1.078 296 A CA 0.084 51.964 52.037 -0.262 0.000 0.761 296 A CB -0.131 18.529 19.000 -0.566 0.000 1.012 296 A HN 0.460 nan 8.150 nan 0.000 0.500 297 L N 2.217 123.308 121.223 -0.220 0.000 2.766 297 L HA 0.176 4.516 4.340 0.000 0.000 0.242 297 L C 1.016 177.708 176.870 -0.296 0.000 1.136 297 L CA 0.624 55.238 54.840 -0.376 0.000 0.933 297 L CB 0.146 41.916 42.059 -0.481 0.000 1.241 297 L HN 0.911 nan 8.230 nan 0.000 0.522 298 T N -4.831 109.548 114.554 -0.292 0.000 2.883 298 T HA 0.280 4.630 4.350 0.000 0.000 0.296 298 T C -0.416 174.183 174.700 -0.168 0.000 1.117 298 T CA -0.665 61.203 62.100 -0.386 0.000 1.006 298 T CB 2.032 70.445 68.868 -0.758 0.000 1.191 298 T HN 0.081 nan 8.240 nan 0.000 0.508 299 D N -0.159 120.177 120.400 -0.107 0.000 2.738 299 D HA 0.168 4.808 4.640 0.000 0.000 0.246 299 D C 1.047 177.351 176.300 0.006 0.000 1.270 299 D CA -0.485 53.488 54.000 -0.045 0.000 0.833 299 D CB -0.980 39.784 40.800 -0.060 0.000 1.040 299 D HN 0.482 nan 8.370 nan 0.000 0.487 300 c N 0.444 119.037 118.600 -0.012 0.000 2.468 300 c HA 0.332 4.902 4.570 0.000 0.000 0.277 300 c C 1.565 175.685 174.090 0.049 0.000 1.400 300 c CA 0.151 56.487 56.329 0.012 0.000 1.770 300 c CB -1.129 41.353 42.510 -0.047 0.000 1.905 300 c HN 0.588 nan 8.230 nan 0.000 0.519 301 A N 1.579 124.461 122.820 0.104 0.000 2.548 301 A HA 0.144 4.464 4.320 0.000 0.000 0.247 301 A C 0.448 178.044 177.584 0.020 0.000 1.067 301 A CA 0.316 52.420 52.037 0.112 0.000 0.757 301 A CB 0.018 19.132 19.000 0.190 0.000 0.996 301 A HN 0.636 nan 8.150 nan 0.000 0.504 302 K N 2.852 123.236 120.400 -0.026 0.000 2.491 302 K HA -0.025 4.296 4.320 0.000 0.000 0.279 302 K C -0.434 176.134 176.600 -0.052 0.000 1.026 302 K CA 0.280 56.461 56.287 -0.178 0.000 1.070 302 K CB -0.032 32.222 32.500 -0.410 0.000 0.887 302 K HN 0.765 nan 8.250 nan 0.000 0.481 303 W N 2.284 123.562 121.300 -0.037 0.000 3.207 303 W HA -0.278 4.382 4.660 0.000 0.000 0.291 303 W C 0.821 177.261 176.519 -0.132 0.000 1.105 303 W CA 0.469 57.765 57.345 -0.081 0.000 0.612 303 W CB -2.347 27.070 29.460 -0.071 0.000 2.140 303 W HN 0.689 nan 8.180 nan 0.000 1.420 304 L N 1.817 123.008 121.223 -0.054 0.000 2.043 304 L HA -0.198 4.142 4.340 0.000 0.000 0.212 304 L C 1.940 178.649 176.870 -0.270 0.000 1.075 304 L CA 2.694 57.274 54.840 -0.432 0.000 0.752 304 L CB -0.644 41.143 42.059 -0.454 0.000 0.891 304 L HN -0.028 nan 8.230 nan 0.000 0.432 305 N N -0.002 118.599 118.700 -0.165 0.000 2.412 305 N HA 0.209 4.949 4.740 0.000 0.000 0.184 305 N C 0.673 176.048 175.510 -0.224 0.000 1.101 305 N CA 0.901 53.825 53.050 -0.211 0.000 0.881 305 N CB 0.398 38.654 38.487 -0.386 0.000 0.969 305 N HN 0.484 nan 8.380 nan 0.000 0.459 306 G N -0.517 108.191 108.800 -0.153 0.000 2.335 306 G HA2 -0.087 3.873 3.960 0.000 0.000 0.592 306 G HA3 -0.087 3.873 3.960 0.000 0.000 0.592 306 G C -0.941 173.836 174.900 -0.204 0.000 1.442 306 G CA -0.956 44.045 45.100 -0.164 0.000 0.976 306 G HN -0.057 nan 8.290 nan 0.000 0.652 307 V N 1.733 121.375 119.914 -0.454 0.000 2.644 307 V HA 0.196 4.317 4.120 0.000 0.000 0.305 307 V C 1.464 177.331 176.094 -0.379 0.000 1.053 307 V CA 1.619 63.400 62.300 -0.864 0.000 1.186 307 V CB 0.954 32.238 31.823 -0.898 0.000 0.895 307 V HN 1.695 nan 8.190 nan 0.000 0.490 308 N N 2.600 121.188 118.700 -0.187 0.000 2.741 308 N HA -0.192 4.548 4.740 0.000 0.000 0.250 308 N C -0.090 175.436 175.510 0.027 0.000 1.115 308 N CA 1.188 54.255 53.050 0.028 0.000 0.724 308 N CB -0.541 37.931 38.487 -0.024 0.000 1.090 308 N HN 0.823 nan 8.380 nan 0.000 0.558 309 R N -0.846 119.651 120.500 -0.004 0.000 2.670 309 R HA 0.697 5.037 4.340 0.000 0.000 0.289 309 R C 0.915 177.157 176.300 -0.096 0.000 0.965 309 R CA -0.316 55.697 56.100 -0.144 0.000 0.899 309 R CB 1.461 31.465 30.300 -0.492 0.000 1.173 309 R HN 0.126 nan 8.270 nan 0.000 0.456 310 G N 0.470 109.229 108.800 -0.067 0.000 2.543 310 G HA2 0.561 4.522 3.960 0.000 0.000 0.267 310 G HA3 0.561 4.522 3.960 0.000 0.000 0.267 310 G C -1.014 173.892 174.900 0.010 0.000 1.406 310 G CA -0.555 44.562 45.100 0.028 0.000 1.048 310 G HN 0.591 nan 8.290 nan 0.000 0.548 311 A N -0.985 121.898 122.820 0.104 0.000 2.288 311 A HA 0.553 4.873 4.320 0.000 0.000 0.320 311 A C 1.240 178.947 177.584 0.204 0.000 1.217 311 A CA -0.565 51.553 52.037 0.136 0.000 0.840 311 A CB 1.091 20.163 19.000 0.120 0.000 1.179 311 A HN 0.655 nan 8.150 nan 0.000 0.504 312 R N 0.993 121.640 120.500 0.244 0.000 2.105 312 R HA -0.202 4.139 4.340 0.000 0.000 0.239 312 R C 1.334 177.714 176.300 0.133 0.000 1.135 312 R CA 2.037 58.256 56.100 0.199 0.000 0.967 312 R CB -0.341 30.074 30.300 0.192 0.000 0.861 312 R HN 0.878 nan 8.270 nan 0.000 0.442 313 Y N 2.358 122.659 120.300 0.003 0.000 2.207 313 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 313 Y C 1.485 177.290 175.900 -0.158 0.000 1.156 313 Y CA 1.852 59.904 58.100 -0.080 0.000 1.182 313 Y CB 0.078 38.482 38.460 -0.094 0.000 0.979 313 Y HN 0.173 nan 8.280 nan 0.000 0.521 314 E N -1.096 119.099 120.200 -0.008 0.000 2.496 314 E HA 0.287 4.637 4.350 0.000 0.000 0.202 314 E C 1.012 177.704 176.600 0.153 0.000 1.021 314 E CA 0.242 56.620 56.400 -0.036 0.000 1.015 314 E CB -0.097 29.673 29.700 0.117 0.000 1.102 314 E HN 0.333 nan 8.360 nan 0.000 0.452 315 G N 0.761 109.614 108.800 0.088 0.000 2.305 315 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 315 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 315 G C 0.605 175.585 174.900 0.132 0.000 1.036 315 G CA 0.255 45.427 45.100 0.120 0.000 0.887 315 G HN 0.642 nan 8.290 nan 0.000 0.505 316 A N -1.127 121.786 122.820 0.155 0.000 2.538 316 A HA 0.686 5.006 4.320 0.000 0.000 0.269 316 A C -0.044 177.692 177.584 0.253 0.000 1.231 316 A CA 0.404 52.543 52.037 0.169 0.000 0.948 316 A CB 0.615 19.706 19.000 0.153 0.000 1.110 316 A HN 1.505 nan 8.150 nan 0.000 0.529 317 Y N -1.546 118.794 120.300 0.066 0.000 2.565 317 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 317 Y C -0.480 175.454 175.900 0.057 0.000 1.150 317 Y CA -0.660 57.478 58.100 0.062 0.000 1.055 317 Y CB 1.186 39.689 38.460 0.072 0.000 1.337 317 Y HN 0.264 nan 8.280 nan 0.000 0.457 318 D N 3.269 123.281 120.400 -0.646 0.000 2.870 318 D HA -0.235 4.405 4.640 0.000 0.000 0.228 318 D C -0.233 175.951 176.300 -0.193 0.000 1.147 318 D CA 1.649 55.326 54.000 -0.539 0.000 0.757 318 D CB -1.057 39.428 40.800 -0.525 0.000 1.091 318 D HN 0.730 nan 8.370 nan 0.000 0.429 319 N N -2.409 116.220 118.700 -0.117 0.000 2.696 319 N HA -0.228 4.512 4.740 0.000 0.000 0.249 319 N C 0.092 175.592 175.510 -0.017 0.000 1.090 319 N CA 1.300 54.323 53.050 -0.044 0.000 0.716 319 N CB -1.564 36.897 38.487 -0.043 0.000 1.020 319 N HN 0.670 nan 8.380 nan 0.000 0.548 320 A N 0.538 123.358 122.820 -0.000 0.000 2.340 320 A HA 0.532 4.852 4.320 0.000 0.000 0.268 320 A C -1.506 176.094 177.584 0.026 0.000 1.100 320 A CA -0.902 51.146 52.037 0.018 0.000 0.803 320 A CB 0.458 19.484 19.000 0.042 0.000 1.043 320 A HN 0.071 nan 8.150 nan 0.000 0.488 321 P HA 0.108 nan 4.420 nan 0.000 0.274 321 P C -0.831 176.482 177.300 0.022 0.000 1.231 321 P CA -0.125 62.992 63.100 0.028 0.000 0.790 321 P CB 0.353 32.061 31.700 0.012 0.000 0.951 322 Y N 2.156 122.413 120.300 -0.071 0.000 2.632 322 Y HA 0.034 4.584 4.550 0.000 0.000 0.329 322 Y C 1.050 176.835 175.900 -0.191 0.000 1.174 322 Y CA 0.540 58.570 58.100 -0.118 0.000 1.469 322 Y CB 0.010 38.420 38.460 -0.084 0.000 1.242 322 Y HN 0.232 nan 8.280 nan 0.000 0.540 323 I N 3.943 123.996 120.570 -0.861 0.000 3.136 323 I HA 0.342 4.513 4.170 0.000 0.000 0.262 323 I C 1.118 176.506 176.117 -1.214 0.000 1.132 323 I CA 0.433 61.209 61.300 -0.873 0.000 1.450 323 I CB 0.277 37.715 38.000 -0.936 0.000 1.315 323 I HN 0.730 nan 8.210 nan 0.000 0.460 324 G N -0.093 107.692 108.800 -1.692 0.000 2.660 324 G HA2 0.425 4.386 3.960 0.000 0.000 0.290 324 G HA3 0.425 4.386 3.960 0.000 0.000 0.290 324 G C -1.358 173.215 174.900 -0.545 0.000 1.432 324 G CA -0.328 44.181 45.100 -0.985 0.000 0.807 324 G HN -0.071 nan 8.290 nan 0.000 0.485 325 S N -0.644 115.036 115.700 -0.032 0.000 2.548 325 S HA 0.217 4.688 4.470 0.000 0.000 0.277 325 S C 0.989 175.666 174.600 0.129 0.000 1.315 325 S CA -0.554 57.728 58.200 0.137 0.000 1.050 325 S CB 1.262 64.569 63.200 0.179 0.000 0.918 325 S HN 0.645 nan 8.310 nan 0.000 0.497 326 c N 2.301 120.980 118.600 0.131 0.000 2.467 326 c HA -0.026 4.544 4.570 0.000 0.000 0.279 326 c C 2.829 176.951 174.090 0.054 0.000 1.347 326 c CA 0.156 56.533 56.329 0.080 0.000 1.748 326 c CB -0.936 41.624 42.510 0.083 0.000 1.977 326 c HN 0.998 nan 8.230 nan 0.000 0.501 327 Q N 1.856 121.696 119.800 0.067 0.000 2.096 327 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 327 Q C -0.648 175.392 176.000 0.066 0.000 0.993 327 Q CA 2.469 58.308 55.803 0.060 0.000 0.862 327 Q CB -1.255 27.517 28.738 0.057 0.000 0.915 327 Q HN 0.428 nan 8.270 nan 0.000 0.416 328 P HA -0.093 nan 4.420 nan 0.000 0.222 328 P C 0.363 177.730 177.300 0.111 0.000 1.147 328 P CA 1.122 64.264 63.100 0.070 0.000 0.790 328 P CB -0.005 31.717 31.700 0.037 0.000 0.780 329 L N -2.002 119.257 121.223 0.060 0.000 2.607 329 L HA 0.138 4.478 4.340 0.000 0.000 0.228 329 L C 1.920 179.002 176.870 0.353 0.000 1.123 329 L CA 0.046 54.937 54.840 0.085 0.000 0.890 329 L CB -0.412 41.491 42.059 -0.261 0.000 1.103 329 L HN -0.068 nan 8.230 nan 0.000 0.468 330 L N -0.633 120.722 121.223 0.221 0.000 2.313 330 L HA 0.016 4.356 4.340 0.000 0.000 0.214 330 L C 0.417 177.384 176.870 0.162 0.000 1.119 330 L CA 0.642 55.590 54.840 0.181 0.000 0.809 330 L CB -0.064 42.051 42.059 0.094 0.000 0.933 330 L HN 0.190 nan 8.230 nan 0.000 0.449 331 D N -0.318 120.172 120.400 0.150 0.000 2.425 331 D HA 0.148 4.788 4.640 0.000 0.000 0.240 331 D C 0.680 176.886 176.300 -0.157 0.000 1.080 331 D CA -0.306 53.699 54.000 0.009 0.000 0.836 331 D CB 1.668 42.478 40.800 0.017 0.000 1.125 331 D HN -0.004 nan 8.370 nan 0.000 0.525 332 I N 2.952 123.237 120.570 -0.474 0.000 2.454 332 I HA -0.236 3.934 4.170 0.000 0.000 0.254 332 I C 1.740 177.533 176.117 -0.540 0.000 1.156 332 I CA 1.353 62.007 61.300 -1.077 0.000 1.433 332 I CB 0.186 37.613 38.000 -0.956 0.000 1.082 332 I HN 0.451 nan 8.210 nan 0.000 0.432 333 S N -0.396 115.156 115.700 -0.247 0.000 2.474 333 S HA -0.170 4.300 4.470 0.000 0.000 0.235 333 S C 1.662 176.261 174.600 -0.002 0.000 0.997 333 S CA 0.682 58.823 58.200 -0.100 0.000 0.949 333 S CB -0.291 62.868 63.200 -0.067 0.000 0.766 333 S HN 0.624 nan 8.310 nan 0.000 0.517 334 Q N -0.547 119.284 119.800 0.051 0.000 2.360 334 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 334 Q C -0.677 175.495 176.000 0.287 0.000 0.915 334 Q CA -0.339 55.552 55.803 0.146 0.000 0.943 334 Q CB 0.146 28.970 28.738 0.142 0.000 1.064 334 Q HN 0.583 nan 8.270 nan 0.000 0.511 335 W N 2.645 123.960 121.300 0.026 0.000 2.181 335 W HA 0.056 4.717 4.660 0.000 0.000 0.335 335 W C 0.983 177.532 176.519 0.051 0.000 1.310 335 W CA -1.042 56.330 57.345 0.045 0.000 1.226 335 W CB 0.264 29.780 29.460 0.093 0.000 1.155 335 W HN -0.049 nan 8.180 nan 0.000 0.565 336 S N 1.589 117.428 115.700 0.232 0.000 2.579 336 S HA -0.028 4.442 4.470 0.000 0.000 0.275 336 S C 0.939 175.645 174.600 0.176 0.000 1.345 336 S CA -0.250 58.041 58.200 0.153 0.000 1.031 336 S CB 1.067 64.317 63.200 0.084 0.000 0.892 336 S HN 0.491 nan 8.310 nan 0.000 0.529 337 D N 1.053 121.527 120.400 0.123 0.000 2.149 337 D HA -0.187 4.454 4.640 0.000 0.000 0.194 337 D C 1.718 178.074 176.300 0.094 0.000 1.001 337 D CA 1.906 55.970 54.000 0.106 0.000 0.849 337 D CB -0.339 40.507 40.800 0.076 0.000 0.939 337 D HN 0.910 nan 8.370 nan 0.000 0.449 338 E N -0.472 119.773 120.200 0.075 0.000 2.072 338 E HA -0.228 4.122 4.350 0.000 0.000 0.191 338 E C 2.000 178.617 176.600 0.028 0.000 0.985 338 E CA 0.885 57.312 56.400 0.044 0.000 0.801 338 E CB -0.001 29.718 29.700 0.033 0.000 0.750 338 E HN 0.290 nan 8.360 nan 0.000 0.452 339 H N 0.601 119.637 119.070 -0.056 0.000 2.389 339 H HA 0.011 4.567 4.556 0.000 0.000 0.299 339 H C 1.834 177.129 175.328 -0.055 0.000 1.081 339 H CA 1.751 57.699 56.048 -0.165 0.000 1.345 339 H CB 0.251 29.788 29.762 -0.375 0.000 1.393 339 H HN 0.047 nan 8.280 nan 0.000 0.520 340 K N -0.983 119.502 120.400 0.141 0.000 2.057 340 K HA -0.103 4.217 4.320 0.000 0.000 0.207 340 K C 2.120 178.753 176.600 0.055 0.000 1.049 340 K CA 1.764 58.170 56.287 0.198 0.000 0.931 340 K CB -0.059 32.577 32.500 0.227 0.000 0.714 340 K HN 0.252 nan 8.250 nan 0.000 0.440 341 T N 1.485 116.056 114.554 0.027 0.000 2.708 341 T HA -0.129 4.221 4.350 0.000 0.000 0.266 341 T C 1.258 175.853 174.700 -0.175 0.000 1.037 341 T CA 1.593 63.691 62.100 -0.003 0.000 1.146 341 T CB -0.313 68.581 68.868 0.043 0.000 0.865 341 T HN 0.174 nan 8.240 nan 0.000 0.435 342 D N 0.923 121.195 120.400 -0.212 0.000 2.123 342 D HA -0.075 4.565 4.640 0.000 0.000 0.196 342 D C 2.349 178.487 176.300 -0.271 0.000 0.992 342 D CA 1.249 55.079 54.000 -0.283 0.000 0.833 342 D CB -0.672 39.941 40.800 -0.312 0.000 0.954 342 D HN 0.318 nan 8.370 nan 0.000 0.455 343 T N 0.434 114.824 114.554 -0.274 0.000 2.708 343 T HA -0.186 4.164 4.350 0.000 0.000 0.266 343 T C 1.974 176.645 174.700 -0.049 0.000 1.037 343 T CA 1.477 63.500 62.100 -0.128 0.000 1.146 343 T CB -0.068 68.786 68.868 -0.024 0.000 0.865 343 T HN 0.036 nan 8.240 nan 0.000 0.435 344 R N 1.130 121.594 120.500 -0.059 0.000 2.081 344 R HA 0.032 4.372 4.340 0.000 0.000 0.235 344 R C 2.465 178.697 176.300 -0.114 0.000 1.131 344 R CA 1.438 57.517 56.100 -0.034 0.000 0.960 344 R CB -0.219 30.149 30.300 0.113 0.000 0.856 344 R HN 0.297 nan 8.270 nan 0.000 0.436 345 R N -1.258 119.041 120.500 -0.334 0.000 2.091 345 R HA -0.200 4.140 4.340 0.000 0.000 0.238 345 R C 2.171 178.361 176.300 -0.183 0.000 1.136 345 R CA 1.822 57.643 56.100 -0.466 0.000 0.959 345 R CB -0.637 29.258 30.300 -0.676 0.000 0.856 345 R HN 0.288 nan 8.270 nan 0.000 0.437 346 Y N 1.373 121.518 120.300 -0.259 0.000 2.200 346 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 346 Y C 1.933 177.754 175.900 -0.131 0.000 1.137 346 Y CA 1.055 59.043 58.100 -0.187 0.000 1.163 346 Y CB -0.293 38.057 38.460 -0.184 0.000 0.988 346 Y HN -0.058 nan 8.280 nan 0.000 0.518 347 I N 0.038 120.505 120.570 -0.172 0.000 2.163 347 I HA -0.322 3.848 4.170 0.000 0.000 0.243 347 I C 2.259 178.164 176.117 -0.353 0.000 1.085 347 I CA 1.889 63.040 61.300 -0.249 0.000 1.347 347 I CB -0.447 37.351 38.000 -0.337 0.000 1.044 347 I HN 0.260 nan 8.210 nan 0.000 0.408 348 E N 0.909 120.948 120.200 -0.269 0.000 2.077 348 E HA -0.205 4.145 4.350 0.000 0.000 0.193 348 E C 2.355 178.806 176.600 -0.248 0.000 0.989 348 E CA 1.246 57.510 56.400 -0.227 0.000 0.800 348 E CB -0.190 29.464 29.700 -0.077 0.000 0.746 348 E HN 0.522 nan 8.360 nan 0.000 0.452 349 A N 1.373 124.047 122.820 -0.244 0.000 1.877 349 A HA -0.270 4.050 4.320 0.000 0.000 0.216 349 A C 2.082 179.421 177.584 -0.408 0.000 1.186 349 A CA 1.484 53.365 52.037 -0.260 0.000 0.620 349 A CB -0.474 18.403 19.000 -0.205 0.000 0.822 349 A HN 0.178 nan 8.150 nan 0.000 0.443 350 Q N -0.490 118.960 119.800 -0.583 0.000 2.050 350 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 350 Q C 2.145 177.420 176.000 -1.208 0.000 0.980 350 Q CA 1.512 56.695 55.803 -1.033 0.000 0.840 350 Q CB -0.364 27.781 28.738 -0.988 0.000 0.898 350 Q HN 0.687 nan 8.270 nan 0.000 0.424 351 L N 0.853 121.580 121.223 -0.827 0.000 2.013 351 L HA -0.265 4.075 4.340 0.000 0.000 0.212 351 L C 1.920 178.621 176.870 -0.282 0.000 1.073 351 L CA 1.158 55.630 54.840 -0.613 0.000 0.753 351 L CB -0.520 41.254 42.059 -0.475 0.000 0.890 351 L HN 0.226 nan 8.230 nan 0.000 0.432 352 D N 0.035 120.304 120.400 -0.219 0.000 2.117 352 D HA -0.150 4.490 4.640 0.000 0.000 0.197 352 D C 2.240 178.497 176.300 -0.072 0.000 0.987 352 D CA 1.514 55.486 54.000 -0.047 0.000 0.829 352 D CB -0.121 40.698 40.800 0.032 0.000 0.961 352 D HN 0.330 nan 8.370 nan 0.000 0.460 353 A N 0.500 123.222 122.820 -0.163 0.000 1.902 353 A HA -0.163 4.157 4.320 0.000 0.000 0.217 353 A C 1.904 179.444 177.584 -0.074 0.000 1.181 353 A CA 1.094 53.001 52.037 -0.218 0.000 0.623 353 A CB -0.776 18.083 19.000 -0.235 0.000 0.818 353 A HN 0.122 nan 8.150 nan 0.000 0.443 354 F N 0.145 120.078 119.950 -0.028 0.000 2.293 354 F HA 0.045 4.572 4.527 0.000 0.000 0.297 354 F C 2.262 178.166 175.800 0.173 0.000 1.089 354 F CA 0.675 58.726 58.000 0.084 0.000 1.377 354 F CB -0.889 38.148 39.000 0.061 0.000 1.051 354 F HN 0.314 nan 8.300 nan 0.000 0.511 355 E N -1.152 119.258 120.200 0.350 0.000 2.347 355 E HA -0.219 4.131 4.350 0.000 0.000 0.196 355 E C 1.654 178.351 176.600 0.161 0.000 1.008 355 E CA 0.472 57.039 56.400 0.279 0.000 0.852 355 E CB -0.345 29.524 29.700 0.283 0.000 0.783 355 E HN 0.399 nan 8.360 nan 0.000 0.505 356 Y N 1.811 122.023 120.300 -0.146 0.000 2.421 356 Y HA -0.169 4.381 4.550 0.000 0.000 0.292 356 Y C 1.865 177.687 175.900 -0.130 0.000 1.136 356 Y CA 1.355 59.267 58.100 -0.313 0.000 1.255 356 Y CB -0.067 37.871 38.460 -0.869 0.000 0.991 356 Y HN 0.048 nan 8.280 nan 0.000 0.552 357 T N -4.701 109.872 114.554 0.031 0.000 1.744 357 T HA 0.359 4.709 4.350 0.000 0.000 0.186 357 T C 1.805 176.586 174.700 0.135 0.000 0.723 357 T CA 0.097 62.229 62.100 0.054 0.000 1.264 357 T CB -0.251 68.690 68.868 0.122 0.000 3.334 357 T HN -0.012 nan 8.240 nan 0.000 0.421 358 G N -0.067 108.847 108.800 0.191 0.000 2.813 358 G HA2 0.486 4.446 3.960 0.000 0.000 0.209 358 G HA3 0.486 4.446 3.960 0.000 0.000 0.209 358 G C 0.896 175.871 174.900 0.126 0.000 1.150 358 G CA 0.354 45.568 45.100 0.188 0.000 0.785 358 G HN 1.476 nan 8.290 nan 0.000 0.535 359 G N -0.883 108.011 108.800 0.157 0.000 2.396 359 G HA2 0.131 4.091 3.960 0.000 0.000 0.254 359 G HA3 0.131 4.091 3.960 0.000 0.000 0.254 359 G C -0.767 174.236 174.900 0.172 0.000 1.248 359 G CA -0.362 44.795 45.100 0.094 0.000 1.033 359 G HN 0.932 nan 8.290 nan 0.000 0.502 360 W N -1.527 119.835 121.300 0.103 0.000 3.167 360 W HA 0.669 5.329 4.660 0.000 0.000 0.324 360 W C -1.109 175.606 176.519 0.327 0.000 1.230 360 W CA -1.015 56.460 57.345 0.218 0.000 1.184 360 W CB 1.369 31.076 29.460 0.412 0.000 1.414 360 W HN 0.984 nan 8.180 nan 0.000 0.551 361 V N 2.791 123.201 119.914 0.826 0.000 2.498 361 V HA 0.180 4.300 4.120 0.000 0.000 0.283 361 V C -0.637 175.836 176.094 0.631 0.000 1.015 361 V CA -0.566 62.082 62.300 0.579 0.000 0.867 361 V CB 1.023 33.005 31.823 0.264 0.000 1.025 361 V HN 0.497 nan 8.190 nan 0.000 0.441 362 F N 4.648 124.844 119.950 0.409 0.000 2.471 362 F HA 0.380 4.907 4.527 0.000 0.000 0.353 362 F C 0.011 175.826 175.800 0.024 0.000 1.113 362 F CA 0.061 57.941 58.000 -0.199 0.000 1.262 362 F CB 0.715 39.663 39.000 -0.087 0.000 1.146 362 F HN 0.618 nan 8.300 nan 0.000 0.578 363 W N 8.338 129.285 121.300 -0.588 0.000 2.278 363 W HA 0.470 5.130 4.660 0.000 0.000 0.317 363 W C -1.141 175.333 176.519 -0.076 0.000 1.030 363 W CA -0.421 56.861 57.345 -0.105 0.000 1.334 363 W CB 1.198 30.735 29.460 0.128 0.000 1.215 363 W HN 0.571 nan 8.180 nan 0.000 0.405 364 S N 4.771 120.541 115.700 0.117 0.000 2.720 364 S HA 0.286 4.756 4.470 0.000 0.000 0.287 364 S C 0.523 175.213 174.600 0.149 0.000 1.168 364 S CA -0.736 57.332 58.200 -0.219 0.000 0.832 364 S CB 0.534 63.229 63.200 -0.841 0.000 1.166 364 S HN 0.650 nan 8.310 nan 0.000 0.493 365 W N 2.613 123.783 121.300 -0.217 0.000 2.335 365 W HA -0.002 4.658 4.660 0.000 0.000 0.311 365 W C 0.380 176.773 176.519 -0.210 0.000 1.213 365 W CA 1.645 58.839 57.345 -0.251 0.000 1.274 365 W CB -0.045 29.165 29.460 -0.417 0.000 1.148 365 W HN 0.697 nan 8.180 nan 0.000 0.498 366 K N -0.039 120.155 120.400 -0.343 0.000 2.532 366 K HA 0.470 4.790 4.320 0.000 0.000 0.265 366 K C -0.995 175.541 176.600 -0.107 0.000 0.948 366 K CA -0.518 55.491 56.287 -0.463 0.000 0.842 366 K CB 1.955 33.943 32.500 -0.853 0.000 1.392 366 K HN -0.093 nan 8.250 nan 0.000 0.436 367 T N -2.165 112.378 114.554 -0.017 0.000 2.883 367 T HA 0.300 4.650 4.350 0.000 0.000 0.296 367 T C 0.526 175.339 174.700 0.188 0.000 1.117 367 T CA -0.836 61.391 62.100 0.212 0.000 1.006 367 T CB 1.903 70.896 68.868 0.209 0.000 1.191 367 T HN 0.676 nan 8.240 nan 0.000 0.508 368 E N 1.114 121.485 120.200 0.285 0.000 2.051 368 E HA -0.107 4.244 4.350 0.000 0.000 0.192 368 E C 0.497 177.156 176.600 0.098 0.000 0.991 368 E CA 1.664 58.181 56.400 0.195 0.000 0.799 368 E CB -0.042 29.771 29.700 0.187 0.000 0.748 368 E HN 0.803 nan 8.360 nan 0.000 0.449 369 N N -1.713 117.048 118.700 0.102 0.000 2.423 369 N HA 0.149 4.889 4.740 0.000 0.000 0.262 369 N C -1.144 174.435 175.510 0.115 0.000 1.467 369 N CA -0.009 53.086 53.050 0.075 0.000 0.847 369 N CB 0.477 38.995 38.487 0.050 0.000 1.394 369 N HN 0.020 nan 8.380 nan 0.000 0.495 370 A N 1.417 124.346 122.820 0.182 0.000 2.508 370 A HA 0.589 4.910 4.320 0.000 0.000 0.336 370 A C -1.660 176.113 177.584 0.315 0.000 1.360 370 A CA -1.267 50.952 52.037 0.303 0.000 0.841 370 A CB 1.190 20.456 19.000 0.443 0.000 1.136 370 A HN 0.094 nan 8.150 nan 0.000 0.489 371 P HA -0.165 nan 4.420 nan 0.000 0.218 371 P C 0.775 178.178 177.300 0.171 0.000 1.149 371 P CA 1.182 64.336 63.100 0.090 0.000 0.817 371 P CB 0.352 31.992 31.700 -0.100 0.000 0.785 372 E N -1.355 119.010 120.200 0.276 0.000 2.333 372 E HA -0.141 4.210 4.350 0.000 0.000 0.198 372 E C 0.754 177.297 176.600 -0.095 0.000 1.007 372 E CA 0.897 57.354 56.400 0.094 0.000 0.845 372 E CB -0.361 29.298 29.700 -0.069 0.000 0.766 372 E HN 0.445 nan 8.360 nan 0.000 0.507 373 W N -0.089 121.406 121.300 0.324 0.000 2.846 373 W HA 0.274 4.934 4.660 0.000 0.000 0.391 373 W C 0.202 176.929 176.519 0.347 0.000 1.011 373 W CA -0.389 57.173 57.345 0.363 0.000 1.832 373 W CB 0.933 30.674 29.460 0.467 0.000 1.151 373 W HN -0.244 nan 8.180 nan 0.000 0.582 374 S N 0.728 116.662 115.700 0.389 0.000 2.669 374 S HA 0.180 4.650 4.470 0.000 0.000 0.315 374 S C 0.422 174.971 174.600 -0.084 0.000 1.106 374 S CA -0.718 57.557 58.200 0.125 0.000 1.107 374 S CB 0.164 63.337 63.200 -0.044 0.000 0.990 374 S HN 0.192 nan 8.310 nan 0.000 0.471 375 F N 4.763 124.521 119.950 -0.320 0.000 2.126 375 F HA -0.164 4.363 4.527 0.000 0.000 0.299 375 F C 2.228 177.550 175.800 -0.797 0.000 1.096 375 F CA 2.040 59.588 58.000 -0.753 0.000 1.255 375 F CB -0.106 38.526 39.000 -0.614 0.000 0.997 375 F HN 0.725 nan 8.300 nan 0.000 0.479 376 Q N -0.666 118.668 119.800 -0.776 0.000 2.030 376 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 376 Q C 2.145 177.474 176.000 -1.117 0.000 0.986 376 Q CA 2.535 57.622 55.803 -1.193 0.000 0.843 376 Q CB -0.715 27.315 28.738 -1.180 0.000 0.904 376 Q HN 0.373 nan 8.270 nan 0.000 0.420 377 T N 1.569 115.742 114.554 -0.635 0.000 2.746 377 T HA -0.111 4.239 4.350 0.000 0.000 0.267 377 T C 1.933 176.414 174.700 -0.365 0.000 1.039 377 T CA 0.965 62.828 62.100 -0.395 0.000 1.142 377 T CB -0.236 68.485 68.868 -0.244 0.000 0.866 377 T HN 0.151 nan 8.240 nan 0.000 0.444 378 L N 0.607 121.595 121.223 -0.392 0.000 2.046 378 L HA -0.113 4.227 4.340 0.000 0.000 0.208 378 L C 2.941 179.624 176.870 -0.312 0.000 1.077 378 L CA 1.183 55.839 54.840 -0.307 0.000 0.747 378 L CB -1.034 40.870 42.059 -0.258 0.000 0.896 378 L HN 0.270 nan 8.230 nan 0.000 0.432 379 T N -1.365 112.871 114.554 -0.530 0.000 2.737 379 T HA -0.169 4.181 4.350 0.000 0.000 0.265 379 T C 1.741 176.384 174.700 -0.095 0.000 1.038 379 T CA 1.246 63.120 62.100 -0.376 0.000 1.144 379 T CB -0.281 68.257 68.868 -0.551 0.000 0.866 379 T HN 0.169 nan 8.240 nan 0.000 0.434 380 Y N 1.835 122.023 120.300 -0.187 0.000 2.333 380 Y HA 0.066 4.616 4.550 0.000 0.000 0.290 380 Y C 2.193 178.020 175.900 -0.122 0.000 1.144 380 Y CA -0.215 57.802 58.100 -0.139 0.000 1.228 380 Y CB -0.769 37.600 38.460 -0.152 0.000 0.985 380 Y HN 0.283 nan 8.280 nan 0.000 0.542 381 N N -0.674 118.020 118.700 -0.010 0.000 2.268 381 N HA 0.094 4.834 4.740 0.000 0.000 0.204 381 N C 1.333 176.822 175.510 -0.035 0.000 1.124 381 N CA 0.816 53.836 53.050 -0.049 0.000 0.838 381 N CB 0.446 38.856 38.487 -0.128 0.000 0.994 381 N HN 0.448 nan 8.380 nan 0.000 0.489 382 G N 1.057 109.846 108.800 -0.018 0.000 2.148 382 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 382 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 382 G C 0.790 175.688 174.900 -0.003 0.000 0.981 382 G CA 0.129 45.228 45.100 -0.002 0.000 0.670 382 G HN 0.343 nan 8.290 nan 0.000 0.528 383 L N -1.643 119.566 121.223 -0.024 0.000 2.354 383 L HA 0.434 4.774 4.340 0.000 0.000 0.212 383 L C 1.142 177.978 176.870 -0.057 0.000 1.091 383 L CA 0.035 54.866 54.840 -0.014 0.000 0.828 383 L CB 0.127 42.190 42.059 0.005 0.000 0.973 383 L HN 0.222 nan 8.230 nan 0.000 0.461 384 F N 2.271 122.086 119.950 -0.225 0.000 2.410 384 F HA 0.410 4.937 4.527 0.000 0.000 0.349 384 F C -2.029 173.657 175.800 -0.190 0.000 1.117 384 F CA -3.291 54.531 58.000 -0.297 0.000 1.104 384 F CB 0.753 39.360 39.000 -0.655 0.000 1.122 384 F HN -0.267 nan 8.300 nan 0.000 0.483 385 P HA -0.004 nan 4.420 nan 0.000 0.262 385 P C -1.461 175.969 177.300 0.217 0.000 1.182 385 P CA 0.293 63.438 63.100 0.075 0.000 0.761 385 P CB 0.531 32.236 31.700 0.010 0.000 0.795 386 Q N 4.184 124.070 119.800 0.142 0.000 2.269 386 Q HA 0.379 4.719 4.340 0.000 0.000 0.263 386 Q C -2.563 173.503 176.000 0.111 0.000 0.983 386 Q CA -2.116 53.779 55.803 0.153 0.000 0.777 386 Q CB 0.849 29.666 28.738 0.131 0.000 1.273 386 Q HN 0.254 nan 8.270 nan 0.000 0.440 387 P HA -0.017 nan 4.420 nan 0.000 0.269 387 P C 0.752 178.173 177.300 0.201 0.000 1.217 387 P CA -0.136 63.058 63.100 0.157 0.000 0.783 387 P CB 0.668 32.442 31.700 0.124 0.000 0.898 388 V N -1.287 118.799 119.914 0.287 0.000 3.078 388 V HA -0.128 3.992 4.120 0.000 0.000 0.265 388 V C 1.769 178.027 176.094 0.274 0.000 1.122 388 V CA 1.924 64.456 62.300 0.388 0.000 1.141 388 V CB -2.193 30.009 31.823 0.633 0.000 0.735 388 V HN 0.742 nan 8.190 nan 0.000 0.498 389 T N -2.774 111.902 114.554 0.204 0.000 3.100 389 T HA 0.051 4.401 4.350 0.000 0.000 0.253 389 T C 0.602 175.354 174.700 0.087 0.000 1.118 389 T CA 0.419 62.605 62.100 0.143 0.000 1.058 389 T CB -0.502 68.444 68.868 0.129 0.000 0.953 389 T HN 0.546 nan 8.240 nan 0.000 0.515 390 D N 1.839 122.286 120.400 0.078 0.000 2.424 390 D HA 0.159 4.799 4.640 0.000 0.000 0.244 390 D C -0.145 176.163 176.300 0.013 0.000 1.134 390 D CA -0.029 53.995 54.000 0.040 0.000 0.881 390 D CB 0.537 41.362 40.800 0.041 0.000 1.191 390 D HN 0.058 nan 8.370 nan 0.000 0.445 391 R N 3.436 123.930 120.500 -0.009 0.000 2.502 391 R HA 0.167 4.507 4.340 0.000 0.000 0.300 391 R C 0.242 176.490 176.300 -0.087 0.000 0.984 391 R CA -0.447 55.638 56.100 -0.025 0.000 0.882 391 R CB 1.350 31.643 30.300 -0.011 0.000 1.180 391 R HN 0.611 nan 8.270 nan 0.000 0.444 392 Q N 0.908 120.624 119.800 -0.140 0.000 2.389 392 Q HA 0.151 4.492 4.340 0.000 0.000 0.204 392 Q C -0.339 175.208 176.000 -0.755 0.000 0.944 392 Q CA 1.087 56.634 55.803 -0.428 0.000 0.908 392 Q CB 0.324 28.754 28.738 -0.513 0.000 1.002 392 Q HN 0.350 nan 8.270 nan 0.000 0.493 393 F 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nan 8.270 nan 0.000 0.445 397 c N -1.296 117.071 118.600 -0.389 0.000 2.674 397 c HA 0.283 4.853 4.570 0.000 0.000 0.276 397 c C 1.429 175.135 174.090 -0.639 0.000 1.300 397 c CA 0.185 56.114 56.329 -0.667 0.000 1.732 397 c CB -0.299 41.405 42.510 -1.343 0.000 2.076 397 c HN 0.708 nan 8.230 nan 0.000 0.548 398 G N 1.297 109.815 108.800 -0.470 0.000 2.272 398 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 398 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 398 G C -0.238 174.508 174.900 -0.256 0.000 1.067 398 G CA -0.323 44.642 45.100 -0.225 0.000 0.902 398 G HN 0.363 nan 8.290 nan 0.000 0.500 399 F N 0.776 120.485 119.950 -0.401 0.000 2.506 399 F HA 0.574 5.101 4.527 0.000 0.000 0.351 399 F C 1.288 176.906 175.800 -0.303 0.000 1.136 399 F CA 0.363 57.876 58.000 -0.813 0.000 1.298 399 F CB 0.636 38.836 39.000 -1.333 0.000 1.145 399 F HN 0.542 nan 8.300 nan 0.000 0.593 400 H N 0.000 119.239 119.070 0.281 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.223 56.048 0.292 0.000 1.023 400 H CB 0.000 29.917 29.762 0.258 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496