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 7ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKKYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQDYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 S N 0.695 116.413 115.700 0.030 0.000 2.461 2 S HA -0.239 4.231 4.470 -0.000 0.000 0.266 2 S C 1.572 176.191 174.600 0.032 0.000 1.138 2 S CA 2.306 60.523 58.200 0.029 0.000 1.146 2 S CB -0.326 62.887 63.200 0.022 0.000 1.042 2 S HN 1.712 nan 8.310 nan 0.000 0.448 3 S N -0.325 115.394 115.700 0.031 0.000 2.584 3 S HA 0.198 4.668 4.470 -0.000 0.000 0.270 3 S C 0.951 175.578 174.600 0.044 0.000 1.346 3 S CA -0.324 57.895 58.200 0.032 0.000 1.018 3 S CB 1.293 64.509 63.200 0.027 0.000 0.899 3 S HN 0.087 nan 8.310 nan 0.000 0.542 4 V N 3.535 123.474 119.914 0.041 0.000 3.125 4 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 4 V C 1.551 177.677 176.094 0.053 0.000 1.113 4 V CA 1.233 63.563 62.300 0.050 0.000 1.106 4 V CB -0.808 31.038 31.823 0.039 0.000 0.768 4 V HN 0.912 nan 8.190 nan 0.000 0.468 5 N N 0.543 119.266 118.700 0.038 0.000 2.651 5 N HA -0.199 4.540 4.740 -0.000 0.000 0.193 5 N C 1.384 176.919 175.510 0.042 0.000 1.149 5 N CA 0.874 53.941 53.050 0.028 0.000 0.933 5 N CB -0.044 38.450 38.487 0.012 0.000 0.974 5 N HN 0.491 nan 8.380 nan 0.000 0.448 6 E N 0.325 120.566 120.200 0.068 0.000 2.158 6 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 6 E C 1.550 178.247 176.600 0.162 0.000 0.982 6 E CA 0.420 56.878 56.400 0.097 0.000 0.823 6 E CB -0.021 29.739 29.700 0.100 0.000 0.766 6 E HN 0.348 nan 8.360 nan 0.000 0.468 7 L N 0.625 121.952 121.223 0.172 0.000 2.265 7 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 7 L C 1.873 178.868 176.870 0.207 0.000 1.117 7 L CA 0.828 55.803 54.840 0.224 0.000 0.782 7 L CB -0.149 41.997 42.059 0.144 0.000 0.914 7 L HN 0.045 nan 8.230 nan 0.000 0.441 8 E N -0.150 120.120 120.200 0.115 0.000 2.347 8 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 8 E C 0.601 177.147 176.600 -0.089 0.000 1.008 8 E CA 0.274 56.690 56.400 0.026 0.000 0.852 8 E CB -0.204 29.473 29.700 -0.037 0.000 0.783 8 E HN 0.177 nan 8.360 nan 0.000 0.505 9 N N 0.340 119.070 118.700 0.051 0.000 2.521 9 N HA -0.028 4.712 4.740 -0.000 0.000 0.236 9 N C -0.077 175.618 175.510 0.308 0.000 1.067 9 N CA -0.165 52.913 53.050 0.047 0.000 0.939 9 N CB 0.070 38.598 38.487 0.068 0.000 1.201 9 N HN 0.041 nan 8.380 nan 0.000 0.511 10 W N 1.659 123.052 121.300 0.156 0.000 2.392 10 W HA -0.029 4.631 4.660 -0.000 0.000 0.279 10 W C 1.454 178.188 176.519 0.357 0.000 1.225 10 W CA 0.347 57.838 57.345 0.244 0.000 1.233 10 W CB -1.025 28.475 29.460 0.067 0.000 1.122 10 W HN 0.476 nan 8.180 nan 0.000 0.561 11 S N -0.513 115.454 115.700 0.444 0.000 2.548 11 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 11 S C 0.926 175.659 174.600 0.222 0.000 0.976 11 S CA 0.388 58.813 58.200 0.375 0.000 0.908 11 S CB -0.024 63.301 63.200 0.208 0.000 0.781 11 S HN 0.316 nan 8.310 nan 0.000 0.519 12 K N 0.735 121.258 120.400 0.206 0.000 2.932 12 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 12 K C 0.771 177.451 176.600 0.134 0.000 1.132 12 K CA -0.267 56.069 56.287 0.081 0.000 1.071 12 K CB -0.153 32.364 32.500 0.029 0.000 0.727 12 K HN 0.435 nan 8.250 nan 0.000 0.441 13 W N 0.696 122.089 121.300 0.155 0.000 2.525 13 W HA -0.027 4.633 4.660 -0.000 0.000 0.259 13 W C 0.659 177.246 176.519 0.115 0.000 1.253 13 W CA 0.339 57.770 57.345 0.144 0.000 1.262 13 W CB -0.586 28.989 29.460 0.191 0.000 1.122 13 W HN 0.013 nan 8.180 nan 0.000 0.607 14 M N 1.074 120.456 119.600 -0.362 0.000 2.563 14 M HA 0.019 4.499 4.480 -0.000 0.000 0.231 14 M C 2.213 178.444 176.300 -0.115 0.000 1.136 14 M CA 0.619 55.691 55.300 -0.380 0.000 1.026 14 M CB -0.135 32.074 32.600 -0.651 0.000 1.597 14 M HN 0.093 nan 8.290 nan 0.000 0.495 15 Q N 1.939 121.721 119.800 -0.030 0.000 2.062 15 Q HA -0.040 4.300 4.340 -0.000 0.000 0.196 15 Q C -0.691 175.329 176.000 0.032 0.000 0.967 15 Q CA 1.074 56.875 55.803 -0.002 0.000 0.832 15 Q CB -0.402 28.340 28.738 0.007 0.000 0.899 15 Q HN 0.277 nan 8.270 nan 0.000 0.442 16 P HA -0.075 nan 4.420 nan 0.000 0.223 16 P C 0.088 177.438 177.300 0.082 0.000 1.151 16 P CA 0.772 63.919 63.100 0.078 0.000 0.787 16 P CB -0.016 31.747 31.700 0.105 0.000 0.788 17 I N 1.944 122.571 120.570 0.094 0.000 2.618 17 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 17 I C -1.954 174.203 176.117 0.067 0.000 1.146 17 I CA -2.126 59.233 61.300 0.098 0.000 1.425 17 I CB -0.091 37.983 38.000 0.123 0.000 1.383 17 I HN -0.194 nan 8.210 nan 0.000 0.562 18 P HA -0.050 nan 4.420 nan 0.000 0.265 18 P C -0.368 176.964 177.300 0.054 0.000 1.193 18 P CA 0.063 63.197 63.100 0.056 0.000 0.765 18 P CB 0.355 32.091 31.700 0.060 0.000 0.823 19 D N 1.535 121.960 120.400 0.041 0.000 2.644 19 D HA 0.010 4.649 4.640 -0.000 0.000 0.252 19 D C 0.031 176.358 176.300 0.046 0.000 1.254 19 D CA 0.727 54.749 54.000 0.038 0.000 0.884 19 D CB -0.123 40.693 40.800 0.026 0.000 1.034 19 D HN 0.283 nan 8.370 nan 0.000 0.473 20 S N -0.095 115.640 115.700 0.057 0.000 2.993 20 S HA 0.135 4.605 4.470 -0.000 0.000 0.257 20 S C 0.263 174.909 174.600 0.078 0.000 0.997 20 S CA -0.440 57.796 58.200 0.061 0.000 1.191 20 S CB 1.083 64.314 63.200 0.052 0.000 1.143 20 S HN 0.110 nan 8.310 nan 0.000 0.655 21 I N 3.333 123.959 120.570 0.092 0.000 2.353 21 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 21 I C -2.821 173.382 176.117 0.144 0.000 0.992 21 I CA -3.266 58.105 61.300 0.118 0.000 1.268 21 I CB 0.242 38.321 38.000 0.132 0.000 1.387 21 I HN -0.158 nan 8.210 nan 0.000 0.478 22 P HA 0.222 nan 4.420 nan 0.000 0.271 22 P C 1.243 178.714 177.300 0.284 0.000 1.216 22 P CA -0.324 62.895 63.100 0.199 0.000 0.771 22 P CB 0.875 32.681 31.700 0.177 0.000 0.864 23 L N 2.297 123.734 121.223 0.358 0.000 2.137 23 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 23 L C 2.194 179.531 176.870 0.779 0.000 1.085 23 L CA 1.983 57.123 54.840 0.501 0.000 0.760 23 L CB -0.756 41.639 42.059 0.560 0.000 0.893 23 L HN 0.467 nan 8.230 nan 0.000 0.434 24 A N -0.578 122.590 122.820 0.581 0.000 1.933 24 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 24 A C 2.443 180.167 177.584 0.233 0.000 1.175 24 A CA 1.303 53.482 52.037 0.237 0.000 0.628 24 A CB -0.459 18.546 19.000 0.008 0.000 0.814 24 A HN 0.254 nan 8.150 nan 0.000 0.444 25 R N -0.204 120.456 120.500 0.268 0.000 2.115 25 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 25 R C 0.244 176.717 176.300 0.288 0.000 1.100 25 R CA 0.356 56.593 56.100 0.228 0.000 0.980 25 R CB -0.426 29.983 30.300 0.182 0.000 0.875 25 R HN 0.552 nan 8.270 nan 0.000 0.445 26 I N 1.554 122.351 120.570 0.380 0.000 2.648 26 I HA -0.062 4.107 4.170 -0.000 0.000 0.284 26 I C 0.284 176.685 176.117 0.473 0.000 1.153 26 I CA 0.354 61.889 61.300 0.392 0.000 1.426 26 I CB 1.024 39.256 38.000 0.386 0.000 1.381 26 I HN -0.102 nan 8.210 nan 0.000 0.571 27 S N 7.291 123.200 115.700 0.348 0.000 2.485 27 S HA 0.417 4.886 4.470 -0.000 0.000 0.312 27 S C -0.065 174.679 174.600 0.241 0.000 1.102 27 S CA -0.442 57.933 58.200 0.292 0.000 1.066 27 S CB -0.450 62.833 63.200 0.138 0.000 1.102 27 S HN 0.293 nan 8.310 nan 0.000 0.519 28 I N 5.307 126.037 120.570 0.267 0.000 2.336 28 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 28 I C -2.245 173.889 176.117 0.029 0.000 0.991 28 I CA -2.689 58.696 61.300 0.141 0.000 1.227 28 I CB 1.537 39.451 38.000 -0.145 0.000 1.366 28 I HN 0.249 nan 8.210 nan 0.000 0.466 29 P HA 0.241 nan 4.420 nan 0.000 0.284 29 P C -0.229 177.016 177.300 -0.092 0.000 1.253 29 P CA 0.057 63.138 63.100 -0.031 0.000 0.800 29 P CB 1.837 33.512 31.700 -0.042 0.000 0.961 30 G N 1.599 110.321 108.800 -0.130 0.000 3.107 30 G HA2 0.776 4.736 3.960 -0.000 0.000 0.232 30 G HA3 0.776 4.736 3.960 -0.000 0.000 0.232 30 G C -1.000 173.753 174.900 -0.245 0.000 1.339 30 G CA -0.660 44.293 45.100 -0.244 0.000 1.033 30 G HN 0.616 nan 8.290 nan 0.000 0.567 31 T N -3.088 111.298 114.554 -0.280 0.000 3.032 31 T HA 0.430 4.780 4.350 -0.000 0.000 0.312 31 T C -1.149 173.549 174.700 -0.003 0.000 1.078 31 T CA -0.677 61.342 62.100 -0.135 0.000 1.028 31 T CB 1.655 70.416 68.868 -0.178 0.000 1.091 31 T HN 0.691 nan 8.240 nan 0.000 0.457 32 H N 2.764 121.838 119.070 0.008 0.000 2.562 32 H HA 0.259 4.815 4.556 -0.000 0.000 0.314 32 H C -0.070 175.323 175.328 0.109 0.000 1.079 32 H CA 0.429 56.545 56.048 0.115 0.000 1.349 32 H CB 0.753 30.639 29.762 0.207 0.000 1.432 32 H HN 0.926 nan 8.280 nan 0.000 0.479 33 D N 3.595 123.781 120.400 -0.356 0.000 2.689 33 D HA -0.184 4.456 4.640 -0.000 0.000 0.237 33 D C 0.914 177.185 176.300 -0.049 0.000 1.148 33 D CA 1.082 54.934 54.000 -0.248 0.000 0.656 33 D CB -0.853 39.741 40.800 -0.344 0.000 1.050 33 D HN 0.660 nan 8.370 nan 0.000 0.426 34 S N -0.654 115.095 115.700 0.081 0.000 2.389 34 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 34 S C 1.858 176.624 174.600 0.276 0.000 1.052 34 S CA 1.369 59.740 58.200 0.285 0.000 1.053 34 S CB -0.136 63.419 63.200 0.591 0.000 0.886 34 S HN 0.619 nan 8.310 nan 0.000 0.456 35 G N 1.264 110.168 108.800 0.173 0.000 3.340 35 G HA2 0.177 4.137 3.960 -0.000 0.000 0.240 35 G HA3 0.177 4.137 3.960 -0.000 0.000 0.240 35 G C 0.788 175.435 174.900 -0.422 0.000 1.327 35 G CA 0.625 45.650 45.100 -0.126 0.000 1.170 35 G HN 0.606 nan 8.290 nan 0.000 0.520 36 T N -2.473 111.879 114.554 -0.337 0.000 3.092 36 T HA 0.105 4.455 4.350 -0.000 0.000 0.258 36 T C 1.762 176.240 174.700 -0.370 0.000 1.031 36 T CA -0.154 61.731 62.100 -0.359 0.000 0.925 36 T CB -0.434 68.274 68.868 -0.265 0.000 1.036 36 T HN 0.296 nan 8.240 nan 0.000 0.544 37 F N 1.913 121.710 119.950 -0.255 0.000 2.333 37 F HA 0.336 4.862 4.527 -0.000 0.000 0.300 37 F C 1.771 177.434 175.800 -0.229 0.000 1.083 37 F CA 0.221 58.060 58.000 -0.268 0.000 1.395 37 F CB -0.582 38.250 39.000 -0.280 0.000 1.056 37 F HN 0.058 nan 8.300 nan 0.000 0.529 38 K N 0.839 120.947 120.400 -0.488 0.000 2.418 38 K HA 0.189 4.509 4.320 -0.000 0.000 0.195 38 K C 0.462 176.902 176.600 -0.267 0.000 1.035 38 K CA -0.078 56.033 56.287 -0.293 0.000 1.003 38 K CB -0.084 32.186 32.500 -0.384 0.000 0.793 38 K HN 0.278 nan 8.250 nan 0.000 0.494 39 L N 1.867 122.929 121.223 -0.268 0.000 2.615 39 L HA -0.105 4.235 4.340 -0.000 0.000 0.271 39 L C 1.260 178.026 176.870 -0.173 0.000 1.183 39 L CA 0.474 55.182 54.840 -0.219 0.000 0.933 39 L CB 0.343 42.295 42.059 -0.178 0.000 1.199 39 L HN 0.236 nan 8.230 nan 0.000 0.487 40 Q N 1.746 121.435 119.800 -0.184 0.000 2.245 40 Q HA 0.112 4.452 4.340 -0.000 0.000 0.236 40 Q C -0.160 175.769 176.000 -0.119 0.000 0.842 40 Q CA -0.196 55.519 55.803 -0.147 0.000 0.945 40 Q CB 0.689 29.330 28.738 -0.161 0.000 1.122 40 Q HN 0.655 nan 8.270 nan 0.000 0.506 41 N N 1.782 120.409 118.700 -0.121 0.000 2.405 41 N HA 0.052 4.792 4.740 -0.000 0.000 0.260 41 N C -2.167 173.311 175.510 -0.052 0.000 1.152 41 N CA -1.036 51.962 53.050 -0.086 0.000 0.948 41 N CB 1.037 39.471 38.487 -0.087 0.000 1.111 41 N HN 0.026 nan 8.380 nan 0.000 0.485 42 P HA -0.219 nan 4.420 nan 0.000 0.218 42 P C 0.976 178.287 177.300 0.018 0.000 1.154 42 P CA 1.030 64.113 63.100 -0.027 0.000 0.872 42 P CB 0.248 31.926 31.700 -0.036 0.000 0.790 43 I N -1.159 119.428 120.570 0.027 0.000 2.500 43 I HA -0.109 4.061 4.170 -0.000 0.000 0.252 43 I C 1.820 178.018 176.117 0.135 0.000 1.142 43 I CA 1.458 62.809 61.300 0.085 0.000 1.451 43 I CB -0.975 37.032 38.000 0.011 0.000 1.093 43 I HN 0.024 nan 8.210 nan 0.000 0.430 44 K N 0.212 120.643 120.400 0.050 0.000 2.296 44 K HA -0.072 4.248 4.320 -0.000 0.000 0.200 44 K C 2.052 178.714 176.600 0.103 0.000 1.048 44 K CA 0.590 56.909 56.287 0.054 0.000 0.966 44 K CB 0.101 32.588 32.500 -0.021 0.000 0.754 44 K HN 0.376 nan 8.250 nan 0.000 0.466 45 Q N 0.279 120.125 119.800 0.075 0.000 1.994 45 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 45 Q C 2.015 178.082 176.000 0.113 0.000 0.976 45 Q CA 1.672 57.508 55.803 0.055 0.000 0.828 45 Q CB -0.118 28.619 28.738 -0.001 0.000 0.894 45 Q HN 0.275 nan 8.270 nan 0.000 0.432 46 V N -2.786 117.201 119.914 0.121 0.000 3.330 46 V HA -0.128 3.992 4.120 -0.000 0.000 0.273 46 V C 0.710 176.782 176.094 -0.037 0.000 1.179 46 V CA 1.131 63.452 62.300 0.034 0.000 1.174 46 V CB -0.913 30.879 31.823 -0.052 0.000 0.794 46 V HN 0.349 nan 8.190 nan 0.000 0.527 47 W N 0.334 121.667 121.300 0.055 0.000 3.772 47 W HA 0.541 5.201 4.660 -0.000 0.000 0.224 47 W C 2.441 179.007 176.519 0.080 0.000 1.009 47 W CA 0.595 57.996 57.345 0.093 0.000 1.889 47 W CB -0.459 29.054 29.460 0.089 0.000 0.909 47 W HN 0.096 nan 8.180 nan 0.000 0.794 48 G N 0.280 109.214 108.800 0.223 0.000 2.447 48 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 48 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 48 G C 0.762 175.521 174.900 -0.235 0.000 1.184 48 G CA -0.122 44.878 45.100 -0.167 0.000 0.813 48 G HN -0.114 nan 8.290 nan 0.000 0.540 49 M N 2.795 122.346 119.600 -0.082 0.000 2.338 49 M HA 0.064 4.543 4.480 -0.000 0.000 0.360 49 M C 1.053 177.346 176.300 -0.011 0.000 1.547 49 M CA 0.913 56.166 55.300 -0.078 0.000 1.001 49 M CB 0.674 33.262 32.600 -0.019 0.000 2.008 49 M HN 0.270 nan 8.290 nan 0.000 0.464 50 T N 0.942 115.361 114.554 -0.225 0.000 3.111 50 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 50 T C 0.083 174.271 174.700 -0.854 0.000 0.983 50 T CA -0.445 61.472 62.100 -0.304 0.000 0.900 50 T CB 0.585 69.497 68.868 0.072 0.000 1.132 50 T HN 0.636 nan 8.240 nan 0.000 0.531 51 Q N 0.796 120.093 119.800 -0.838 0.000 2.511 51 Q HA 0.392 4.732 4.340 -0.000 0.000 0.289 51 Q C -0.411 175.314 176.000 -0.458 0.000 1.021 51 Q CA -0.430 55.011 55.803 -0.605 0.000 0.785 51 Q CB 2.363 30.996 28.738 -0.176 0.000 1.472 51 Q HN 0.613 nan 8.270 nan 0.000 0.411 52 E N -0.987 118.972 120.200 -0.402 0.000 2.639 52 E HA 0.199 4.549 4.350 -0.000 0.000 0.225 52 E C -0.722 175.455 176.600 -0.705 0.000 0.921 52 E CA 0.029 56.123 56.400 -0.511 0.000 1.184 52 E CB 0.777 30.098 29.700 -0.632 0.000 1.160 52 E HN 0.337 nan 8.360 nan 0.000 0.547 53 Y N 3.029 123.126 120.300 -0.339 0.000 2.406 53 Y HA 0.197 4.747 4.550 -0.000 0.000 0.340 53 Y C 0.101 175.613 175.900 -0.647 0.000 0.975 53 Y CA -2.154 55.613 58.100 -0.554 0.000 1.056 53 Y CB 1.071 38.887 38.460 -1.073 0.000 1.210 53 Y HN 0.009 nan 8.280 nan 0.000 0.448 54 D N 1.305 121.196 120.400 -0.847 0.000 2.370 54 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 54 D C 0.741 176.701 176.300 -0.567 0.000 1.228 54 D CA 0.119 53.193 54.000 -1.543 0.000 0.884 54 D CB 0.714 40.895 40.800 -1.031 0.000 1.201 54 D HN 0.402 nan 8.370 nan 0.000 0.456 55 F N -0.204 119.566 119.950 -0.299 0.000 2.225 55 F HA -0.169 4.358 4.527 -0.000 0.000 0.302 55 F C 2.591 178.385 175.800 -0.011 0.000 1.068 55 F CA 1.036 59.040 58.000 0.007 0.000 1.327 55 F CB -0.911 38.137 39.000 0.079 0.000 1.043 55 F HN 0.325 nan 8.300 nan 0.000 0.506 56 R N -0.541 120.044 120.500 0.143 0.000 2.062 56 R HA -0.138 4.201 4.340 -0.000 0.000 0.226 56 R C 2.154 178.551 176.300 0.162 0.000 1.125 56 R CA 1.221 57.404 56.100 0.139 0.000 0.966 56 R CB -1.470 28.904 30.300 0.123 0.000 0.861 56 R HN 0.286 nan 8.270 nan 0.000 0.433 57 Y N 1.511 121.795 120.300 -0.028 0.000 2.165 57 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 57 Y C 1.928 177.761 175.900 -0.113 0.000 1.155 57 Y CA 2.139 60.179 58.100 -0.100 0.000 1.164 57 Y CB -0.202 38.096 38.460 -0.271 0.000 0.978 57 Y HN 0.224 nan 8.280 nan 0.000 0.513 58 Q N -0.288 119.670 119.800 0.264 0.000 2.002 58 Q HA -0.250 4.089 4.340 -0.000 0.000 0.204 58 Q C 2.289 178.406 176.000 0.194 0.000 0.988 58 Q CA 2.531 58.484 55.803 0.249 0.000 0.843 58 Q CB -0.387 28.635 28.738 0.473 0.000 0.908 58 Q HN 0.706 nan 8.270 nan 0.000 0.420 59 M N -0.906 118.829 119.600 0.226 0.000 2.492 59 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 59 M C 0.399 176.700 176.300 0.001 0.000 1.090 59 M CA 1.084 56.388 55.300 0.006 0.000 1.110 59 M CB 0.051 32.382 32.600 -0.449 0.000 1.407 59 M HN -0.164 nan 8.290 nan 0.000 0.470 60 D N 0.463 120.964 120.400 0.169 0.000 2.336 60 D HA -0.006 4.634 4.640 -0.000 0.000 0.229 60 D C 0.247 176.731 176.300 0.308 0.000 1.061 60 D CA 0.696 54.889 54.000 0.322 0.000 0.875 60 D CB -0.035 40.916 40.800 0.253 0.000 0.904 60 D HN 0.498 nan 8.370 nan 0.000 0.525 61 H N -1.858 117.163 119.070 -0.081 0.000 2.662 61 H HA 0.348 4.904 4.556 -0.000 0.000 0.268 61 H C 1.462 176.504 175.328 -0.477 0.000 1.152 61 H CA 0.331 56.118 56.048 -0.434 0.000 1.072 61 H CB 0.964 30.216 29.762 -0.849 0.000 1.660 61 H HN 0.078 nan 8.280 nan 0.000 0.584 62 G N 0.307 109.170 108.800 0.104 0.000 2.268 62 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.240 62 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.240 62 G C 0.756 175.854 174.900 0.331 0.000 1.010 62 G CA -0.022 45.262 45.100 0.305 0.000 0.618 62 G HN 0.677 nan 8.290 nan 0.000 0.516 63 A N 0.570 123.420 122.820 0.051 0.000 2.537 63 A HA 0.565 4.885 4.320 -0.000 0.000 0.260 63 A C 1.324 178.906 177.584 -0.003 0.000 1.082 63 A CA 0.784 52.780 52.037 -0.068 0.000 0.765 63 A CB 0.113 18.968 19.000 -0.241 0.000 1.019 63 A HN 0.355 nan 8.150 nan 0.000 0.507 64 R N 1.811 122.308 120.500 -0.005 0.000 2.508 64 R HA 0.313 4.653 4.340 -0.000 0.000 0.300 64 R C -0.639 175.664 176.300 0.004 0.000 0.970 64 R CA 0.349 56.497 56.100 0.080 0.000 1.102 64 R CB 0.074 30.426 30.300 0.086 0.000 1.246 64 R HN 0.749 nan 8.270 nan 0.000 0.539 65 I N 0.716 121.113 120.570 -0.289 0.000 2.499 65 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 65 I C -1.088 174.737 176.117 -0.487 0.000 1.048 65 I CA -0.834 60.344 61.300 -0.204 0.000 1.062 65 I CB 1.764 39.637 38.000 -0.211 0.000 1.238 65 I HN -0.261 nan 8.210 nan 0.000 0.426 66 F N 3.219 123.171 119.950 0.005 0.000 2.477 66 F HA 0.272 4.798 4.527 -0.000 0.000 0.335 66 F C 0.301 176.036 175.800 -0.109 0.000 1.130 66 F CA -0.934 57.021 58.000 -0.076 0.000 0.948 66 F CB 1.284 40.142 39.000 -0.237 0.000 1.154 66 F HN 0.371 nan 8.300 nan 0.000 0.439 67 D N 4.333 124.756 120.400 0.038 0.000 2.470 67 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 67 D C -0.445 175.824 176.300 -0.051 0.000 1.196 67 D CA -0.048 53.966 54.000 0.024 0.000 0.979 67 D CB 0.024 40.855 40.800 0.051 0.000 1.059 67 D HN 0.139 nan 8.370 nan 0.000 0.515 68 I N 4.078 124.582 120.570 -0.110 0.000 2.312 68 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 68 I C 0.612 176.657 176.117 -0.120 0.000 1.031 68 I CA -0.457 60.742 61.300 -0.169 0.000 1.293 68 I CB 0.557 38.375 38.000 -0.304 0.000 1.403 68 I HN 0.173 nan 8.210 nan 0.000 0.484 69 R N 4.269 124.721 120.500 -0.080 0.000 2.534 69 R HA 0.802 5.142 4.340 -0.000 0.000 0.301 69 R C 0.114 176.408 176.300 -0.009 0.000 0.961 69 R CA -0.679 55.379 56.100 -0.070 0.000 0.871 69 R CB 2.442 32.707 30.300 -0.057 0.000 1.170 69 R HN 0.811 nan 8.270 nan 0.000 0.446 70 G N 1.062 109.855 108.800 -0.012 0.000 2.921 70 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 70 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 70 G C -1.525 173.400 174.900 0.041 0.000 1.370 70 G CA -0.663 44.474 45.100 0.061 0.000 0.847 70 G HN 0.434 nan 8.290 nan 0.000 0.532 71 R N -0.580 119.950 120.500 0.051 0.000 2.707 71 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 71 R C -1.524 174.818 176.300 0.070 0.000 1.011 71 R CA -0.800 55.295 56.100 -0.007 0.000 0.893 71 R CB 2.014 32.118 30.300 -0.326 0.000 1.233 71 R HN 0.471 nan 8.270 nan 0.000 0.464 72 L N 3.843 125.137 121.223 0.119 0.000 2.290 72 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 72 L C 0.022 176.904 176.870 0.019 0.000 1.078 72 L CA -0.021 54.868 54.840 0.083 0.000 0.815 72 L CB 1.425 43.556 42.059 0.120 0.000 1.162 72 L HN 0.904 nan 8.230 nan 0.000 0.435 73 T N -0.829 113.729 114.554 0.006 0.000 2.937 73 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 73 T C 0.658 175.352 174.700 -0.009 0.000 1.012 73 T CA -0.771 61.317 62.100 -0.021 0.000 0.997 73 T CB 1.555 70.394 68.868 -0.048 0.000 1.136 73 T HN 0.494 nan 8.240 nan 0.000 0.551 74 D N 0.444 120.832 120.400 -0.021 0.000 2.123 74 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 74 D C 1.221 177.516 176.300 -0.007 0.000 0.992 74 D CA 1.215 55.206 54.000 -0.014 0.000 0.833 74 D CB -0.209 40.578 40.800 -0.021 0.000 0.954 74 D HN 0.639 nan 8.370 nan 0.000 0.455 75 D N 0.755 121.149 120.400 -0.009 0.000 2.355 75 D HA -0.068 4.572 4.640 -0.000 0.000 0.253 75 D C -0.050 176.261 176.300 0.018 0.000 1.187 75 D CA 0.162 54.163 54.000 0.002 0.000 0.900 75 D CB -0.374 40.426 40.800 0.000 0.000 0.915 75 D HN 0.127 nan 8.370 nan 0.000 0.516 76 N N 1.036 119.747 118.700 0.018 0.000 2.716 76 N HA -0.148 4.591 4.740 -0.000 0.000 0.250 76 N C -0.160 175.387 175.510 0.061 0.000 1.033 76 N CA 1.316 54.383 53.050 0.028 0.000 0.727 76 N CB -1.527 36.968 38.487 0.013 0.000 0.950 76 N HN 0.472 nan 8.380 nan 0.000 0.541 77 T N -3.063 111.544 114.554 0.088 0.000 2.831 77 T HA 0.821 5.171 4.350 -0.000 0.000 0.287 77 T C 0.221 175.012 174.700 0.151 0.000 1.070 77 T CA -0.880 61.327 62.100 0.179 0.000 1.010 77 T CB 2.176 71.170 68.868 0.210 0.000 1.264 77 T HN 0.084 nan 8.240 nan 0.000 0.532 78 I N 1.730 122.414 120.570 0.190 0.000 2.418 78 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 78 I C -0.355 175.804 176.117 0.071 0.000 1.008 78 I CA -1.212 60.111 61.300 0.039 0.000 1.104 78 I CB 1.896 39.790 38.000 -0.177 0.000 1.264 78 I HN 0.657 nan 8.210 nan 0.000 0.438 79 V N 4.639 124.615 119.914 0.104 0.000 2.769 79 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 79 V C -0.032 176.210 176.094 0.248 0.000 1.058 79 V CA -1.031 61.389 62.300 0.199 0.000 0.952 79 V CB 1.769 33.710 31.823 0.196 0.000 1.019 79 V HN 0.484 nan 8.190 nan 0.000 0.445 80 L N 2.571 123.949 121.223 0.260 0.000 2.439 80 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 80 L C -0.137 176.904 176.870 0.285 0.000 1.179 80 L CA 0.231 55.189 54.840 0.198 0.000 0.828 80 L CB 0.246 42.375 42.059 0.117 0.000 1.106 80 L HN 0.796 nan 8.230 nan 0.000 0.467 81 H N -0.598 118.505 119.070 0.056 0.000 3.008 81 H HA 0.434 4.990 4.556 -0.000 0.000 0.354 81 H C -1.312 174.052 175.328 0.059 0.000 1.252 81 H CA -0.673 55.405 56.048 0.051 0.000 1.117 81 H CB 1.832 31.609 29.762 0.026 0.000 1.857 81 H HN 0.548 nan 8.280 nan 0.000 0.547 82 H N 1.047 120.125 119.070 0.013 0.000 2.974 82 H HA 0.448 5.003 4.556 -0.000 0.000 0.285 82 H C 0.598 175.946 175.328 0.033 0.000 1.227 82 H CA 0.519 56.568 56.048 0.002 0.000 1.569 82 H CB -0.143 29.595 29.762 -0.040 0.000 1.648 82 H HN 0.996 nan 8.280 nan 0.000 0.521 83 G N 4.793 113.458 108.800 -0.225 0.000 2.531 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.274 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.274 83 G C -1.669 173.241 174.900 0.016 0.000 1.159 83 G CA -0.062 44.973 45.100 -0.108 0.000 0.969 83 G HN 0.601 nan 8.290 nan 0.000 0.554 84 P HA 0.360 nan 4.420 nan 0.000 0.259 84 P C -0.039 177.125 177.300 -0.225 0.000 1.530 84 P CA 0.147 63.019 63.100 -0.380 0.000 1.022 84 P CB -0.243 31.365 31.700 -0.153 0.000 1.514 85 L N 0.436 121.562 121.223 -0.161 0.000 2.333 85 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 85 L C -0.153 176.321 176.870 -0.661 0.000 1.004 85 L CA -1.483 53.216 54.840 -0.235 0.000 0.820 85 L CB 1.376 43.380 42.059 -0.092 0.000 1.247 85 L HN -0.113 nan 8.230 nan 0.000 0.416 86 Y N 3.782 123.635 120.300 -0.746 0.000 2.436 86 Y HA 0.287 4.836 4.550 -0.000 0.000 0.343 86 Y C 0.544 176.245 175.900 -0.331 0.000 1.008 86 Y CA -0.754 56.839 58.100 -0.845 0.000 1.241 86 Y CB 0.755 38.963 38.460 -0.420 0.000 1.153 86 Y HN 0.526 nan 8.280 nan 0.000 0.521 87 L N 7.376 128.255 121.223 -0.572 0.000 2.675 87 L HA -0.035 4.304 4.340 -0.000 0.000 0.239 87 L C -0.077 176.509 176.870 -0.472 0.000 1.151 87 L CA 0.188 54.773 54.840 -0.424 0.000 0.905 87 L CB -0.914 40.969 42.059 -0.293 0.000 1.057 87 L HN 0.796 nan 8.230 nan 0.000 0.435 88 Y N -1.776 117.699 120.300 -1.376 0.000 4.177 88 Y HA -0.210 4.339 4.550 -0.000 0.000 0.227 88 Y C 0.117 175.798 175.900 -0.365 0.000 1.154 88 Y CA 0.407 57.981 58.100 -0.877 0.000 1.887 88 Y CB -2.185 35.975 38.460 -0.500 0.000 1.594 88 Y HN 0.131 nan 8.280 nan 0.000 0.668 89 V N -2.553 117.257 119.914 -0.173 0.000 2.925 89 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 89 V C 0.048 176.259 176.094 0.195 0.000 1.104 89 V CA -0.398 61.917 62.300 0.025 0.000 0.954 89 V CB 2.191 33.960 31.823 -0.089 0.000 1.022 89 V HN 0.280 nan 8.190 nan 0.000 0.427 90 T N 0.071 114.785 114.554 0.267 0.000 2.926 90 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 90 T C 0.715 175.584 174.700 0.281 0.000 1.054 90 T CA -0.687 61.584 62.100 0.285 0.000 1.015 90 T CB 1.920 70.969 68.868 0.301 0.000 1.167 90 T HN 0.686 nan 8.240 nan 0.000 0.526 91 L N 0.158 121.491 121.223 0.183 0.000 2.156 91 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 91 L C 2.242 179.219 176.870 0.179 0.000 1.095 91 L CA 1.850 56.729 54.840 0.064 0.000 0.770 91 L CB -0.984 40.886 42.059 -0.314 0.000 0.914 91 L HN 0.877 nan 8.230 nan 0.000 0.439 92 H N -0.245 119.042 119.070 0.362 0.000 2.321 92 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 92 H C 2.150 177.635 175.328 0.262 0.000 1.087 92 H CA 1.906 58.181 56.048 0.377 0.000 1.319 92 H CB 0.186 30.139 29.762 0.319 0.000 1.379 92 H HN 0.340 nan 8.280 nan 0.000 0.501 93 E N -0.100 120.341 120.200 0.402 0.000 2.114 93 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 93 E C 1.770 178.587 176.600 0.362 0.000 1.008 93 E CA 1.463 58.075 56.400 0.354 0.000 0.810 93 E CB -0.155 29.773 29.700 0.380 0.000 0.739 93 E HN 0.399 nan 8.360 nan 0.000 0.456 94 F N 1.029 121.105 119.950 0.210 0.000 2.084 94 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 94 F C 1.950 177.685 175.800 -0.108 0.000 1.111 94 F CA 1.488 59.445 58.000 -0.072 0.000 1.224 94 F CB -0.351 38.450 39.000 -0.331 0.000 0.991 94 F HN -0.009 nan 8.300 nan 0.000 0.471 95 I N 0.570 121.009 120.570 -0.220 0.000 2.264 95 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 95 I C 1.888 177.879 176.117 -0.210 0.000 1.111 95 I CA 1.296 62.426 61.300 -0.284 0.000 1.382 95 I CB -0.814 37.229 38.000 0.072 0.000 1.060 95 I HN 0.216 nan 8.210 nan 0.000 0.418 96 N N 0.670 119.348 118.700 -0.036 0.000 2.244 96 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 96 N C 1.789 177.271 175.510 -0.046 0.000 1.016 96 N CA 0.992 54.043 53.050 0.001 0.000 0.866 96 N CB -0.185 38.356 38.487 0.089 0.000 0.980 96 N HN 0.369 nan 8.380 nan 0.000 0.430 97 E N 0.849 120.997 120.200 -0.087 0.000 2.107 97 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 97 E C 1.745 178.243 176.600 -0.170 0.000 0.982 97 E CA 0.510 56.871 56.400 -0.065 0.000 0.809 97 E CB -0.091 29.641 29.700 0.053 0.000 0.756 97 E HN 0.308 nan 8.360 nan 0.000 0.459 98 A N 1.267 123.838 122.820 -0.415 0.000 1.970 98 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 98 A C 2.012 179.516 177.584 -0.134 0.000 1.170 98 A CA 0.965 52.782 52.037 -0.366 0.000 0.645 98 A CB -0.158 18.436 19.000 -0.677 0.000 0.816 98 A HN 0.082 nan 8.150 nan 0.000 0.447 99 K N -0.749 119.557 120.400 -0.156 0.000 2.097 99 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 99 K C 2.286 178.861 176.600 -0.042 0.000 1.049 99 K CA 1.605 57.836 56.287 -0.094 0.000 0.933 99 K CB -0.109 32.339 32.500 -0.087 0.000 0.717 99 K HN 0.383 nan 8.250 nan 0.000 0.442 100 Q N 0.344 120.134 119.800 -0.017 0.000 2.046 100 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 100 Q C 1.753 177.761 176.000 0.014 0.000 0.975 100 Q CA 1.402 57.207 55.803 0.002 0.000 0.836 100 Q CB -0.279 28.474 28.738 0.026 0.000 0.896 100 Q HN 0.315 nan 8.270 nan 0.000 0.428 101 F N -0.448 119.459 119.950 -0.071 0.000 2.171 101 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 101 F C 1.272 177.039 175.800 -0.055 0.000 1.090 101 F CA 0.972 58.941 58.000 -0.050 0.000 1.293 101 F CB -0.032 38.936 39.000 -0.054 0.000 1.013 101 F HN 0.111 nan 8.300 nan 0.000 0.486 102 L N 1.057 122.274 121.223 -0.010 0.000 2.156 102 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 102 L C 2.427 179.207 176.870 -0.151 0.000 1.095 102 L CA 1.867 56.651 54.840 -0.093 0.000 0.770 102 L CB -1.023 41.035 42.059 -0.001 0.000 0.914 102 L HN 0.248 nan 8.230 nan 0.000 0.439 103 K N -1.403 118.925 120.400 -0.119 0.000 2.217 103 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 103 K C 1.238 177.757 176.600 -0.134 0.000 1.051 103 K CA 1.505 57.730 56.287 -0.104 0.000 0.952 103 K CB -0.187 32.270 32.500 -0.071 0.000 0.736 103 K HN 0.098 nan 8.250 nan 0.000 0.453 104 D N 0.898 121.183 120.400 -0.191 0.000 2.213 104 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 104 D C -0.008 176.127 176.300 -0.274 0.000 0.961 104 D CA 0.741 54.614 54.000 -0.211 0.000 0.853 104 D CB 0.153 40.821 40.800 -0.220 0.000 0.967 104 D HN 0.241 nan 8.370 nan 0.000 0.496 105 N N 0.375 118.829 118.700 -0.410 0.000 2.765 105 N HA 0.157 4.897 4.740 -0.000 0.000 0.277 105 N C -2.244 173.104 175.510 -0.271 0.000 1.750 105 N CA -0.973 51.844 53.050 -0.388 0.000 0.827 105 N CB 1.840 39.939 38.487 -0.646 0.000 1.200 105 N HN -0.058 nan 8.380 nan 0.000 0.494 106 P HA -0.172 nan 4.420 nan 0.000 0.221 106 P C 1.534 178.782 177.300 -0.086 0.000 1.141 106 P CA 1.304 64.339 63.100 -0.110 0.000 0.794 106 P CB 0.287 31.936 31.700 -0.085 0.000 0.764 107 S N -2.352 113.291 115.700 -0.095 0.000 2.423 107 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 107 S C 0.964 175.510 174.600 -0.090 0.000 1.014 107 S CA 0.593 58.745 58.200 -0.079 0.000 0.965 107 S CB -0.605 62.551 63.200 -0.074 0.000 0.785 107 S HN 0.084 nan 8.310 nan 0.000 0.495 108 E N 0.988 121.141 120.200 -0.079 0.000 2.280 108 E HA 0.570 4.920 4.350 -0.000 0.000 0.264 108 E C -0.219 176.387 176.600 0.011 0.000 1.064 108 E CA -0.184 56.193 56.400 -0.039 0.000 0.900 108 E CB 1.220 31.006 29.700 0.143 0.000 1.123 108 E HN 0.241 nan 8.360 nan 0.000 0.418 109 T N -0.468 114.088 114.554 0.003 0.000 2.865 109 T HA 0.723 5.073 4.350 -0.000 0.000 0.294 109 T C -1.308 173.419 174.700 0.044 0.000 1.119 109 T CA -0.815 61.298 62.100 0.022 0.000 1.007 109 T CB 0.826 69.697 68.868 0.005 0.000 1.225 109 T HN 0.490 nan 8.240 nan 0.000 0.515 110 I N 0.379 120.988 120.570 0.065 0.000 2.644 110 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 110 I C -1.717 174.501 176.117 0.169 0.000 1.180 110 I CA -1.242 60.131 61.300 0.122 0.000 1.040 110 I CB 1.727 39.805 38.000 0.130 0.000 1.255 110 I HN 0.442 nan 8.210 nan 0.000 0.422 111 I N 6.869 127.545 120.570 0.178 0.000 2.312 111 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 111 I C 0.171 176.471 176.117 0.305 0.000 1.031 111 I CA -0.170 61.263 61.300 0.222 0.000 1.293 111 I CB 1.347 39.413 38.000 0.110 0.000 1.403 111 I HN 0.640 nan 8.210 nan 0.000 0.484 112 M N 6.411 126.222 119.600 0.352 0.000 2.055 112 M HA 0.309 4.788 4.480 -0.000 0.000 0.347 112 M C -0.192 176.252 176.300 0.239 0.000 1.123 112 M CA -0.130 55.378 55.300 0.346 0.000 1.035 112 M CB 0.857 33.747 32.600 0.483 0.000 1.484 112 M HN 0.646 nan 8.290 nan 0.000 0.428 113 S N 5.483 121.283 115.700 0.167 0.000 2.548 113 S HA 0.559 5.029 4.470 -0.000 0.000 0.277 113 S C -0.826 173.780 174.600 0.010 0.000 1.315 113 S CA -0.543 57.726 58.200 0.115 0.000 1.050 113 S CB 0.580 63.855 63.200 0.126 0.000 0.918 113 S HN 0.846 nan 8.310 nan 0.000 0.497 114 L N 5.030 126.247 121.223 -0.011 0.000 2.470 114 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 114 L C -1.105 175.745 176.870 -0.033 0.000 0.964 114 L CA -0.521 54.272 54.840 -0.078 0.000 0.839 114 L CB 1.786 43.727 42.059 -0.196 0.000 1.276 114 L HN 0.904 nan 8.230 nan 0.000 0.403 115 K N 2.185 122.509 120.400 -0.126 0.000 2.512 115 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 115 K C -1.456 174.916 176.600 -0.380 0.000 0.966 115 K CA -1.130 55.031 56.287 -0.210 0.000 0.851 115 K CB 2.014 34.349 32.500 -0.274 0.000 1.395 115 K HN 0.282 nan 8.250 nan 0.000 0.440 116 K N 1.338 121.347 120.400 -0.651 0.000 2.183 116 K HA 0.121 4.441 4.320 -0.000 0.000 0.272 116 K C 0.392 176.723 176.600 -0.449 0.000 1.113 116 K CA -0.338 55.407 56.287 -0.904 0.000 0.949 116 K CB 1.246 32.959 32.500 -1.311 0.000 1.365 116 K HN 0.752 nan 8.250 nan 0.000 0.420 117 E N 2.002 122.036 120.200 -0.277 0.000 2.051 117 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 117 E C -0.413 176.152 176.600 -0.058 0.000 0.991 117 E CA 1.416 57.733 56.400 -0.139 0.000 0.799 117 E CB 0.050 29.727 29.700 -0.038 0.000 0.748 117 E HN 0.628 nan 8.360 nan 0.000 0.449 118 Y N -0.317 119.842 120.300 -0.235 0.000 2.659 118 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 118 Y C -0.401 175.367 175.900 -0.219 0.000 1.064 118 Y CA -1.281 56.694 58.100 -0.209 0.000 1.141 118 Y CB 1.336 39.656 38.460 -0.233 0.000 1.316 118 Y HN -0.203 nan 8.280 nan 0.000 0.509 119 E N 1.646 121.533 120.200 -0.523 0.000 2.331 119 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 119 E C -1.139 175.404 176.600 -0.095 0.000 1.036 119 E CA -0.318 55.891 56.400 -0.318 0.000 0.864 119 E CB 0.593 30.053 29.700 -0.399 0.000 1.035 119 E HN 0.542 nan 8.360 nan 0.000 0.408 120 D N 2.284 122.652 120.400 -0.054 0.000 2.548 120 D HA -0.118 4.522 4.640 -0.000 0.000 0.231 120 D C 0.654 176.960 176.300 0.009 0.000 1.142 120 D CA 0.592 54.599 54.000 0.010 0.000 0.866 120 D CB 0.241 41.058 40.800 0.029 0.000 1.190 120 D HN 0.380 nan 8.370 nan 0.000 0.469 121 M N 1.591 121.202 119.600 0.018 0.000 2.252 121 M HA -0.114 4.366 4.480 -0.000 0.000 0.329 121 M C 0.956 177.262 176.300 0.008 0.000 1.101 121 M CA 0.071 55.380 55.300 0.015 0.000 1.117 121 M CB 0.544 33.144 32.600 -0.001 0.000 1.563 121 M HN 0.147 nan 8.290 nan 0.000 0.445 122 K N 1.904 122.310 120.400 0.010 0.000 2.664 122 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 122 K C 0.940 177.540 176.600 0.000 0.000 1.028 122 K CA 0.866 57.155 56.287 0.004 0.000 1.005 122 K CB -0.465 32.039 32.500 0.006 0.000 0.815 122 K HN 0.821 nan 8.250 nan 0.000 0.496 123 G N -0.977 107.823 108.800 0.000 0.000 4.517 123 G HA2 0.367 4.327 3.960 -0.000 0.000 0.258 123 G HA3 0.367 4.327 3.960 -0.000 0.000 0.258 123 G C 0.201 175.101 174.900 0.000 0.000 1.038 123 G CA -0.001 45.099 45.100 -0.001 0.000 0.810 123 G HN 0.338 nan 8.290 nan 0.000 0.383 124 A N 0.352 123.174 122.820 0.003 0.000 2.454 124 A HA 0.487 4.807 4.320 -0.000 0.000 0.256 124 A C 1.095 178.683 177.584 0.006 0.000 1.132 124 A CA 1.201 53.242 52.037 0.006 0.000 0.810 124 A CB 0.452 19.461 19.000 0.014 0.000 1.083 124 A HN 0.326 nan 8.150 nan 0.000 0.516 125 E N -1.572 118.632 120.200 0.007 0.000 2.279 125 E HA 0.101 4.451 4.350 -0.000 0.000 0.199 125 E C -0.118 176.486 176.600 0.007 0.000 0.893 125 E CA 0.245 56.648 56.400 0.004 0.000 0.978 125 E CB 0.265 29.966 29.700 0.002 0.000 0.964 125 E HN 0.763 nan 8.360 nan 0.000 0.486 126 D N -0.809 119.596 120.400 0.008 0.000 2.616 126 D HA 0.288 4.928 4.640 -0.000 0.000 0.260 126 D C -0.806 175.506 176.300 0.021 0.000 1.158 126 D CA -0.492 53.514 54.000 0.010 0.000 1.085 126 D CB 1.792 42.594 40.800 0.003 0.000 1.222 126 D HN 0.006 nan 8.370 nan 0.000 0.626 127 S N -0.648 115.069 115.700 0.028 0.000 2.655 127 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 127 S C 0.985 175.618 174.600 0.055 0.000 1.240 127 S CA -0.458 57.775 58.200 0.056 0.000 0.986 127 S CB 0.109 63.348 63.200 0.066 0.000 0.985 127 S HN 0.391 nan 8.310 nan 0.000 0.562 128 F N 2.278 122.211 119.950 -0.029 0.000 2.060 128 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 128 F C 2.760 178.519 175.800 -0.070 0.000 1.120 128 F CA 2.433 60.392 58.000 -0.069 0.000 1.205 128 F CB -1.049 37.879 39.000 -0.121 0.000 0.986 128 F HN 0.687 nan 8.300 nan 0.000 0.470 129 S N -0.437 115.267 115.700 0.007 0.000 2.359 129 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 129 S C 2.176 176.768 174.600 -0.013 0.000 1.035 129 S CA 1.730 59.922 58.200 -0.013 0.000 1.018 129 S CB -1.112 62.268 63.200 0.300 0.000 0.876 129 S HN 0.452 nan 8.310 nan 0.000 0.448 130 S N 1.457 117.163 115.700 0.010 0.000 2.353 130 S HA -0.098 4.371 4.470 -0.000 0.000 0.222 130 S C 2.136 176.715 174.600 -0.034 0.000 1.035 130 S CA 1.824 60.027 58.200 0.005 0.000 1.025 130 S CB -1.223 61.986 63.200 0.015 0.000 0.902 130 S HN 0.764 nan 8.310 nan 0.000 0.440 131 T N 1.922 116.441 114.554 -0.058 0.000 2.665 131 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 131 T C 1.457 176.160 174.700 0.005 0.000 1.035 131 T CA 1.660 63.735 62.100 -0.041 0.000 1.151 131 T CB -0.519 68.317 68.868 -0.054 0.000 0.862 131 T HN 0.422 nan 8.240 nan 0.000 0.438 132 F N 2.026 121.832 119.950 -0.240 0.000 2.102 132 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 132 F C 2.212 178.014 175.800 0.002 0.000 1.105 132 F CA 1.299 59.196 58.000 -0.172 0.000 1.239 132 F CB -0.374 38.283 39.000 -0.572 0.000 0.991 132 F HN 0.203 nan 8.300 nan 0.000 0.474 133 E N -0.214 119.798 120.200 -0.313 0.000 2.274 133 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 133 E C 1.915 178.429 176.600 -0.145 0.000 0.996 133 E CA 0.878 57.131 56.400 -0.246 0.000 0.840 133 E CB -0.052 29.661 29.700 0.021 0.000 0.772 133 E HN 0.461 nan 8.360 nan 0.000 0.491 134 K N 0.178 120.514 120.400 -0.107 0.000 2.284 134 K HA 0.092 4.412 4.320 -0.000 0.000 0.198 134 K C 1.738 178.275 176.600 -0.105 0.000 1.048 134 K CA 0.383 56.621 56.287 -0.081 0.000 0.987 134 K CB 0.442 32.913 32.500 -0.049 0.000 0.800 134 K HN -0.136 nan 8.250 nan 0.000 0.486 135 K N -0.858 119.466 120.400 -0.127 0.000 2.360 135 K HA 0.113 4.432 4.320 -0.000 0.000 0.196 135 K C 0.601 176.989 176.600 -0.354 0.000 1.049 135 K CA 0.534 56.686 56.287 -0.225 0.000 1.049 135 K CB 0.675 33.014 32.500 -0.269 0.000 0.881 135 K HN 0.103 nan 8.250 nan 0.000 0.542 136 Y N -1.884 118.293 120.300 -0.205 0.000 3.011 136 Y HA 0.034 4.584 4.550 -0.000 0.000 0.231 136 Y C 1.684 177.470 175.900 -0.189 0.000 0.983 136 Y CA -0.494 57.525 58.100 -0.135 0.000 1.429 136 Y CB -0.358 38.067 38.460 -0.058 0.000 1.491 136 Y HN -0.178 nan 8.280 nan 0.000 0.444 137 F N 0.862 120.307 119.950 -0.841 0.000 2.192 137 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 137 F C 1.969 177.595 175.800 -0.289 0.000 1.079 137 F CA 0.930 58.335 58.000 -0.993 0.000 1.303 137 F CB -0.540 37.748 39.000 -1.187 0.000 1.024 137 F HN -0.102 nan 8.300 nan 0.000 0.494 138 V N 0.768 120.538 119.914 -0.241 0.000 3.559 138 V HA -0.115 4.005 4.120 -0.000 0.000 0.272 138 V C 0.624 176.663 176.094 -0.090 0.000 1.235 138 V CA 0.696 62.877 62.300 -0.198 0.000 1.192 138 V CB -1.362 30.385 31.823 -0.128 0.000 0.930 138 V HN 0.197 nan 8.190 nan 0.000 0.492 139 D N -0.481 119.941 120.400 0.036 0.000 2.294 139 D HA 0.219 4.859 4.640 -0.000 0.000 0.250 139 D C -1.712 174.621 176.300 0.054 0.000 1.058 139 D CA -1.767 52.294 54.000 0.102 0.000 0.950 139 D CB 2.352 43.296 40.800 0.240 0.000 1.158 139 D HN 0.043 nan 8.370 nan 0.000 0.453 140 P HA -0.059 nan 4.420 nan 0.000 0.216 140 P C 1.292 178.577 177.300 -0.024 0.000 1.153 140 P CA 1.019 64.107 63.100 -0.019 0.000 0.844 140 P CB -0.045 31.639 31.700 -0.027 0.000 0.787 141 I N -5.065 115.463 120.570 -0.070 0.000 2.953 141 I HA -0.096 4.074 4.170 -0.000 0.000 0.271 141 I C 0.342 176.348 176.117 -0.186 0.000 1.286 141 I CA 0.807 62.016 61.300 -0.152 0.000 1.449 141 I CB -1.842 36.013 38.000 -0.242 0.000 1.086 141 I HN -0.247 nan 8.210 nan 0.000 0.483 142 F N 2.325 122.278 119.950 0.006 0.000 2.375 142 F HA 0.394 4.921 4.527 -0.000 0.000 0.362 142 F C 0.537 176.343 175.800 0.010 0.000 1.129 142 F CA -1.029 57.011 58.000 0.067 0.000 1.154 142 F CB 0.533 39.553 39.000 0.034 0.000 1.205 142 F HN -0.062 nan 8.300 nan 0.000 0.513 143 L N 5.691 127.077 121.223 0.271 0.000 2.601 143 L HA -0.039 4.301 4.340 -0.000 0.000 0.277 143 L C 0.986 177.976 176.870 0.199 0.000 1.219 143 L CA 0.229 55.173 54.840 0.173 0.000 0.915 143 L CB 0.538 42.689 42.059 0.154 0.000 1.160 143 L HN 0.608 nan 8.230 nan 0.000 0.494 144 K N 2.282 122.737 120.400 0.092 0.000 2.358 144 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 144 K C 0.410 177.067 176.600 0.094 0.000 1.025 144 K CA 0.065 56.401 56.287 0.082 0.000 1.104 144 K CB 0.344 32.827 32.500 -0.027 0.000 0.855 144 K HN 0.584 nan 8.250 nan 0.000 0.531 145 T N 1.276 115.874 114.554 0.074 0.000 2.882 145 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 145 T C 0.612 175.340 174.700 0.046 0.000 1.014 145 T CA -0.308 61.823 62.100 0.052 0.000 1.049 145 T CB 1.889 70.778 68.868 0.035 0.000 1.001 145 T HN 0.058 nan 8.240 nan 0.000 0.525 146 E N -0.215 120.005 120.200 0.033 0.000 3.508 146 E HA 0.608 4.958 4.350 -0.000 0.000 0.199 146 E C 0.856 177.460 176.600 0.006 0.000 0.811 146 E CA -0.759 55.648 56.400 0.013 0.000 1.314 146 E CB 0.276 30.004 29.700 0.046 0.000 1.856 146 E HN 0.853 nan 8.360 nan 0.000 0.373 147 G N 1.331 110.150 108.800 0.031 0.000 2.569 147 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.259 147 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.259 147 G C -0.163 174.774 174.900 0.063 0.000 1.263 147 G CA 0.161 45.289 45.100 0.047 0.000 0.928 147 G HN 0.383 nan 8.290 nan 0.000 0.572 148 N N 1.305 120.050 118.700 0.075 0.000 2.895 148 N HA 0.312 5.052 4.740 -0.000 0.000 0.277 148 N C 0.887 176.464 175.510 0.111 0.000 1.185 148 N CA -0.168 52.950 53.050 0.114 0.000 1.106 148 N CB -0.741 37.801 38.487 0.092 0.000 1.422 148 N HN 0.521 nan 8.380 nan 0.000 0.521 149 I N 2.245 122.869 120.570 0.090 0.000 3.138 149 I HA -0.219 3.951 4.170 -0.000 0.000 0.286 149 I C 0.915 177.118 176.117 0.142 0.000 1.194 149 I CA 0.695 62.029 61.300 0.057 0.000 1.392 149 I CB -0.282 37.652 38.000 -0.110 0.000 1.476 149 I HN 0.141 nan 8.210 nan 0.000 0.579 150 K N 4.579 125.042 120.400 0.104 0.000 2.202 150 K HA 0.104 4.424 4.320 -0.000 0.000 0.264 150 K C 0.933 177.590 176.600 0.095 0.000 1.010 150 K CA -0.717 55.634 56.287 0.108 0.000 0.940 150 K CB 1.254 33.803 32.500 0.080 0.000 0.983 150 K HN 0.381 nan 8.250 nan 0.000 0.475 151 L N 2.471 123.751 121.223 0.095 0.000 2.083 151 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 151 L C 1.869 178.763 176.870 0.041 0.000 1.083 151 L CA 2.036 56.916 54.840 0.067 0.000 0.752 151 L CB -0.773 41.324 42.059 0.062 0.000 0.899 151 L HN 0.917 nan 8.230 nan 0.000 0.433 152 G N -1.305 107.520 108.800 0.042 0.000 2.501 152 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.220 152 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.220 152 G C 0.988 175.902 174.900 0.024 0.000 1.114 152 G CA 1.055 46.172 45.100 0.029 0.000 0.757 152 G HN 0.471 nan 8.290 nan 0.000 0.559 153 D N 0.207 120.626 120.400 0.031 0.000 2.338 153 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 153 D C 2.581 178.897 176.300 0.026 0.000 0.967 153 D CA 0.802 54.819 54.000 0.028 0.000 0.896 153 D CB -0.433 40.387 40.800 0.032 0.000 1.028 153 D HN 0.216 nan 8.370 nan 0.000 0.493 154 A N 0.451 123.292 122.820 0.034 0.000 2.209 154 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 154 A C 1.244 178.838 177.584 0.016 0.000 1.158 154 A CA 0.081 52.139 52.037 0.036 0.000 0.742 154 A CB -0.451 18.582 19.000 0.055 0.000 0.790 154 A HN -0.029 nan 8.150 nan 0.000 0.472 155 R N -0.204 120.299 120.500 0.004 0.000 2.473 155 R HA 0.306 4.645 4.340 -0.000 0.000 0.315 155 R C 1.339 177.629 176.300 -0.017 0.000 0.972 155 R CA 1.344 57.436 56.100 -0.013 0.000 1.047 155 R CB -0.340 29.950 30.300 -0.016 0.000 0.932 155 R HN 0.713 nan 8.270 nan 0.000 0.411 156 G N 2.737 111.524 108.800 -0.022 0.000 2.232 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 156 G C -0.144 174.733 174.900 -0.037 0.000 0.996 156 G CA 0.426 45.507 45.100 -0.032 0.000 0.626 156 G HN 0.623 nan 8.290 nan 0.000 0.509 157 K N -0.441 119.942 120.400 -0.028 0.000 2.246 157 K HA 0.859 5.179 4.320 -0.000 0.000 0.239 157 K C -0.568 176.003 176.600 -0.048 0.000 1.089 157 K CA -1.272 54.984 56.287 -0.053 0.000 0.892 157 K CB 1.583 34.063 32.500 -0.033 0.000 1.334 157 K HN 0.133 nan 8.250 nan 0.000 0.507 158 I N 2.052 122.561 120.570 -0.101 0.000 2.330 158 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 158 I C -0.753 175.465 176.117 0.168 0.000 1.001 158 I CA -1.231 60.037 61.300 -0.053 0.000 1.193 158 I CB 1.867 39.678 38.000 -0.315 0.000 1.345 158 I HN 0.273 nan 8.210 nan 0.000 0.461 159 V N 7.144 127.184 119.914 0.209 0.000 2.455 159 V HA 0.155 4.275 4.120 -0.000 0.000 0.273 159 V C 0.231 176.552 176.094 0.378 0.000 1.045 159 V CA -0.377 62.087 62.300 0.272 0.000 0.976 159 V CB 1.365 33.313 31.823 0.208 0.000 0.993 159 V HN 0.467 nan 8.190 nan 0.000 0.475 160 L N 7.023 128.512 121.223 0.443 0.000 2.292 160 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 160 L C -0.653 176.419 176.870 0.337 0.000 1.065 160 L CA -0.414 54.668 54.840 0.403 0.000 0.806 160 L CB 1.408 43.665 42.059 0.331 0.000 1.175 160 L HN 0.643 nan 8.230 nan 0.000 0.431 161 L N 5.766 127.195 121.223 0.344 0.000 2.301 161 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 161 L C -0.184 176.799 176.870 0.187 0.000 1.022 161 L CA -0.297 54.779 54.840 0.393 0.000 0.854 161 L CB 0.743 43.073 42.059 0.451 0.000 1.226 161 L HN 0.549 nan 8.230 nan 0.000 0.429 162 K N 4.383 124.827 120.400 0.075 0.000 2.401 162 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 162 K C 0.008 176.486 176.600 -0.203 0.000 1.018 162 K CA 0.334 56.512 56.287 -0.181 0.000 0.981 162 K CB 0.580 32.810 32.500 -0.450 0.000 0.933 162 K HN 0.471 nan 8.250 nan 0.000 0.477 163 K N 3.062 123.354 120.400 -0.181 0.000 3.012 163 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 163 K C -1.610 174.920 176.600 -0.118 0.000 1.130 163 K CA -0.372 55.759 56.287 -0.260 0.000 1.021 163 K CB 0.501 32.792 32.500 -0.347 0.000 0.736 163 K HN 0.569 nan 8.250 nan 0.000 0.448 164 Y N -2.182 118.022 120.300 -0.160 0.000 2.436 164 Y HA 0.374 4.924 4.550 -0.000 0.000 0.327 164 Y C -0.315 175.563 175.900 -0.036 0.000 1.138 164 Y CA -1.414 56.619 58.100 -0.111 0.000 1.042 164 Y CB 0.425 38.862 38.460 -0.037 0.000 1.302 164 Y HN 0.005 nan 8.280 nan 0.000 0.439 165 S N 0.996 116.718 115.700 0.036 0.000 2.641 165 S HA 0.646 5.115 4.470 -0.000 0.000 0.261 165 S C 1.122 175.805 174.600 0.139 0.000 1.257 165 S CA 0.024 58.236 58.200 0.021 0.000 0.983 165 S CB 0.720 63.933 63.200 0.022 0.000 0.990 165 S HN 2.405 nan 8.310 nan 0.000 0.572 166 G N -0.374 108.486 108.800 0.099 0.000 2.176 166 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 166 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 166 G C 0.187 175.184 174.900 0.161 0.000 0.979 166 G CA 0.253 45.435 45.100 0.138 0.000 0.641 166 G HN 1.441 nan 8.290 nan 0.000 0.530 167 S N 0.036 115.808 115.700 0.120 0.000 2.533 167 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 167 S C 1.301 175.952 174.600 0.086 0.000 1.304 167 S CA 0.540 58.807 58.200 0.111 0.000 1.063 167 S CB 0.554 63.721 63.200 -0.055 0.000 0.881 167 S HN 0.327 nan 8.310 nan 0.000 0.493 168 N N 2.323 121.086 118.700 0.106 0.000 2.317 168 N HA 0.124 4.864 4.740 -0.000 0.000 0.199 168 N C -0.328 175.239 175.510 0.094 0.000 1.145 168 N CA 0.082 53.183 53.050 0.085 0.000 0.882 168 N CB 0.301 38.833 38.487 0.075 0.000 1.113 168 N HN 0.637 nan 8.380 nan 0.000 0.486 169 E N 2.118 122.399 120.200 0.135 0.000 2.266 169 E HA 0.292 4.642 4.350 -0.000 0.000 0.277 169 E C -2.309 174.418 176.600 0.211 0.000 1.018 169 E CA -2.027 54.479 56.400 0.177 0.000 0.840 169 E CB 1.441 31.299 29.700 0.264 0.000 1.082 169 E HN 0.052 nan 8.360 nan 0.000 0.395 170 P HA 0.461 nan 4.420 nan 0.000 0.276 170 P C -0.593 176.876 177.300 0.282 0.000 1.252 170 P CA -0.363 62.841 63.100 0.172 0.000 0.802 170 P CB 1.002 32.767 31.700 0.108 0.000 1.035 171 G N -1.386 107.552 108.800 0.231 0.000 2.535 171 G HA2 0.463 4.423 3.960 -0.000 0.000 0.662 171 G HA3 0.463 4.423 3.960 -0.000 0.000 0.662 171 G C -0.174 174.865 174.900 0.232 0.000 1.417 171 G CA 0.353 45.636 45.100 0.305 0.000 0.866 171 G HN 0.897 nan 8.290 nan 0.000 0.647 172 G N 0.424 109.316 108.800 0.154 0.000 2.539 172 G HA2 0.091 4.051 3.960 -0.000 0.000 0.256 172 G HA3 0.091 4.051 3.960 -0.000 0.000 0.256 172 G C -0.239 174.633 174.900 -0.047 0.000 1.233 172 G CA 0.442 45.571 45.100 0.047 0.000 0.936 172 G HN 1.818 nan 8.290 nan 0.000 0.571 173 Y N 1.705 122.131 120.300 0.210 0.000 2.367 173 Y HA 0.478 5.028 4.550 -0.000 0.000 0.342 173 Y C 0.923 176.938 175.900 0.192 0.000 0.979 173 Y CA -0.860 57.379 58.100 0.231 0.000 1.161 173 Y CB 1.031 39.691 38.460 0.332 0.000 1.155 173 Y HN 0.458 nan 8.280 nan 0.000 0.503 174 N N 2.910 121.803 118.700 0.321 0.000 2.447 174 N HA -0.098 4.642 4.740 -0.000 0.000 0.263 174 N C -0.083 175.602 175.510 0.290 0.000 1.226 174 N CA 0.053 53.233 53.050 0.217 0.000 0.906 174 N CB 0.095 38.689 38.487 0.178 0.000 1.060 174 N HN 0.718 nan 8.380 nan 0.000 0.468 175 N N 2.256 121.004 118.700 0.080 0.000 2.411 175 N HA -0.000 4.739 4.740 -0.000 0.000 0.261 175 N C -0.543 175.034 175.510 0.112 0.000 1.248 175 N CA -0.035 52.992 53.050 -0.039 0.000 0.885 175 N CB 0.171 38.520 38.487 -0.230 0.000 1.062 175 N HN 0.306 nan 8.380 nan 0.000 0.471 176 F N 2.032 122.074 119.950 0.153 0.000 2.561 176 F HA 0.444 4.971 4.527 -0.000 0.000 0.384 176 F C 1.335 177.269 175.800 0.222 0.000 1.131 176 F CA -1.248 56.861 58.000 0.182 0.000 1.133 176 F CB -0.461 38.661 39.000 0.203 0.000 1.506 176 F HN 0.333 nan 8.300 nan 0.000 0.499 177 Y N 0.344 120.821 120.300 0.294 0.000 2.026 177 Y HA -0.165 4.385 4.550 -0.000 0.000 0.253 177 Y C 0.747 176.666 175.900 0.032 0.000 1.098 177 Y CA 1.781 59.938 58.100 0.096 0.000 1.074 177 Y CB -0.435 38.052 38.460 0.046 0.000 0.971 177 Y HN 0.566 nan 8.280 nan 0.000 0.482 178 W N 1.379 122.229 121.300 -0.749 0.000 4.116 178 W HA -0.148 4.511 4.660 -0.000 0.000 0.438 178 W C -2.780 172.954 176.519 -1.309 0.000 1.762 178 W CA -0.621 55.973 57.345 -1.252 0.000 0.690 178 W CB -1.573 27.582 29.460 -0.509 0.000 2.907 178 W HN 0.177 nan 8.180 nan 0.000 0.846 179 P HA 0.046 nan 4.420 nan 0.000 0.272 179 P C -0.176 177.013 177.300 -0.185 0.000 1.223 179 P CA 0.294 62.965 63.100 -0.714 0.000 0.784 179 P CB 0.539 31.942 31.700 -0.494 0.000 0.923 180 D N 2.197 122.563 120.400 -0.058 0.000 2.346 180 D HA 0.073 4.712 4.640 -0.000 0.000 0.260 180 D C -0.165 176.245 176.300 0.183 0.000 1.252 180 D CA 0.177 54.248 54.000 0.119 0.000 0.895 180 D CB -0.513 40.343 40.800 0.093 0.000 1.097 180 D HN 0.267 nan 8.370 nan 0.000 0.489 181 N N 3.220 122.133 118.700 0.355 0.000 2.422 181 N HA -0.228 4.512 4.740 -0.000 0.000 0.289 181 N C -1.521 174.039 175.510 0.084 0.000 1.385 181 N CA 1.589 54.735 53.050 0.161 0.000 0.639 181 N CB -0.620 37.742 38.487 -0.209 0.000 0.914 181 N HN 0.821 nan 8.380 nan 0.000 0.516 182 E N -0.804 119.478 120.200 0.135 0.000 2.343 182 E HA 0.131 4.481 4.350 -0.000 0.000 0.275 182 E C -1.673 175.008 176.600 0.135 0.000 1.225 182 E CA -0.927 55.544 56.400 0.117 0.000 0.947 182 E CB -0.158 29.623 29.700 0.135 0.000 1.273 182 E HN 0.113 nan 8.360 nan 0.000 0.405 183 T N 2.366 116.949 114.554 0.048 0.000 2.733 183 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 183 T C -0.739 173.960 174.700 -0.002 0.000 0.956 183 T CA -0.346 61.704 62.100 -0.084 0.000 0.987 183 T CB -0.403 68.420 68.868 -0.075 0.000 0.920 183 T HN 0.330 nan 8.240 nan 0.000 0.470 184 F N 0.299 120.199 119.950 -0.082 0.000 2.679 184 F HA 0.927 5.454 4.527 -0.000 0.000 0.341 184 F C -0.268 175.503 175.800 -0.049 0.000 1.095 184 F CA -1.199 56.772 58.000 -0.049 0.000 1.004 184 F CB 1.252 40.222 39.000 -0.050 0.000 1.388 184 F HN 0.214 nan 8.300 nan 0.000 0.505 185 T N 0.302 114.990 114.554 0.223 0.000 3.237 185 T HA 0.612 4.961 4.350 -0.000 0.000 0.319 185 T C -1.114 173.666 174.700 0.133 0.000 1.037 185 T CA -0.708 61.440 62.100 0.081 0.000 1.048 185 T CB 1.476 70.366 68.868 0.036 0.000 1.081 185 T HN 0.927 nan 8.240 nan 0.000 0.455 186 T N -0.006 114.586 114.554 0.063 0.000 2.812 186 T HA 0.673 5.023 4.350 -0.000 0.000 0.294 186 T C -0.224 174.393 174.700 -0.139 0.000 1.159 186 T CA -0.952 61.172 62.100 0.040 0.000 1.008 186 T CB 1.795 70.787 68.868 0.207 0.000 1.289 186 T HN 0.544 nan 8.240 nan 0.000 0.514 187 T N 0.431 114.928 114.554 -0.096 0.000 2.889 187 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 187 T C 0.852 175.463 174.700 -0.147 0.000 0.995 187 T CA -0.499 61.515 62.100 -0.144 0.000 1.092 187 T CB 0.259 69.083 68.868 -0.074 0.000 0.954 187 T HN 0.417 nan 8.240 nan 0.000 0.506 188 V N 4.601 124.393 119.914 -0.204 0.000 2.686 188 V HA 0.220 4.339 4.120 -0.000 0.000 0.213 188 V C 1.555 177.672 176.094 0.038 0.000 1.163 188 V CA 0.261 62.484 62.300 -0.128 0.000 1.208 188 V CB -1.025 30.696 31.823 -0.170 0.000 0.840 188 V HN 0.814 nan 8.190 nan 0.000 0.505 189 N N 0.307 119.035 118.700 0.046 0.000 2.471 189 N HA 0.161 4.901 4.740 -0.000 0.000 0.290 189 N C 1.110 176.636 175.510 0.027 0.000 1.345 189 N CA 0.167 53.257 53.050 0.066 0.000 0.920 189 N CB 0.017 38.556 38.487 0.086 0.000 1.093 189 N HN 0.519 nan 8.380 nan 0.000 0.499 190 Q N -0.609 119.207 119.800 0.027 0.000 2.354 190 Q HA 0.113 4.452 4.340 -0.000 0.000 0.203 190 Q C -0.727 175.271 176.000 -0.003 0.000 0.933 190 Q CA 0.799 56.608 55.803 0.012 0.000 0.901 190 Q CB -0.276 28.473 28.738 0.018 0.000 1.007 190 Q HN 0.443 nan 8.270 nan 0.000 0.495 191 N N 0.728 119.428 118.700 0.001 0.000 2.841 191 N HA 0.631 5.371 4.740 -0.000 0.000 0.257 191 N C -1.214 174.279 175.510 -0.028 0.000 1.396 191 N CA -0.190 52.854 53.050 -0.010 0.000 0.823 191 N CB 1.234 39.727 38.487 0.009 0.000 1.162 191 N HN 0.273 nan 8.380 nan 0.000 0.503 192 A N 0.803 123.573 122.820 -0.083 0.000 2.522 192 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 192 A C -1.865 175.550 177.584 -0.283 0.000 1.001 192 A CA -0.946 50.995 52.037 -0.160 0.000 0.642 192 A CB 0.592 19.526 19.000 -0.111 0.000 1.326 192 A HN 0.464 nan 8.150 nan 0.000 0.435 193 N N -1.375 117.037 118.700 -0.480 0.000 2.284 193 N HA 0.746 5.486 4.740 -0.000 0.000 0.289 193 N C -1.445 173.571 175.510 -0.824 0.000 1.179 193 N CA -0.501 52.117 53.050 -0.720 0.000 0.774 193 N CB 2.690 40.491 38.487 -1.144 0.000 1.548 193 N HN 0.812 nan 8.380 nan 0.000 0.473 194 V N -0.440 119.074 119.914 -0.666 0.000 2.686 194 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 194 V C -0.781 175.107 176.094 -0.343 0.000 1.065 194 V CA -0.721 61.248 62.300 -0.552 0.000 0.894 194 V CB 1.695 33.083 31.823 -0.726 0.000 1.004 194 V HN 0.650 nan 8.190 nan 0.000 0.424 195 T N 3.291 117.648 114.554 -0.328 0.000 3.064 195 T HA 0.467 4.817 4.350 -0.000 0.000 0.367 195 T C -0.338 174.125 174.700 -0.396 0.000 1.202 195 T CA -0.305 61.633 62.100 -0.270 0.000 1.133 195 T CB 0.995 69.833 68.868 -0.050 0.000 1.074 195 T HN 0.528 nan 8.240 nan 0.000 0.519 196 V N 3.746 123.156 119.914 -0.840 0.000 2.383 196 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 196 V C 0.283 175.885 176.094 -0.819 0.000 1.036 196 V CA -0.795 60.953 62.300 -0.919 0.000 0.889 196 V CB 1.523 32.457 31.823 -1.481 0.000 0.985 196 V HN 0.651 nan 8.190 nan 0.000 0.459 197 Q N 3.737 123.353 119.800 -0.308 0.000 2.465 197 Q HA 0.274 4.613 4.340 -0.000 0.000 0.237 197 Q C -1.245 174.742 176.000 -0.021 0.000 1.051 197 Q CA -0.111 55.602 55.803 -0.151 0.000 0.874 197 Q CB 1.130 29.835 28.738 -0.056 0.000 1.207 197 Q HN 0.841 nan 8.270 nan 0.000 0.508 198 D N 3.564 123.923 120.400 -0.067 0.000 2.749 198 D HA 0.176 4.816 4.640 -0.000 0.000 0.338 198 D C -0.738 175.636 176.300 0.123 0.000 1.236 198 D CA -0.156 53.824 54.000 -0.034 0.000 0.845 198 D CB 0.328 41.099 40.800 -0.049 0.000 1.080 198 D HN 0.252 nan 8.370 nan 0.000 0.497 199 K N 2.244 122.679 120.400 0.059 0.000 2.518 199 K HA 0.133 4.453 4.320 -0.000 0.000 0.244 199 K C -0.401 176.180 176.600 -0.032 0.000 1.232 199 K CA -0.626 55.658 56.287 -0.005 0.000 1.189 199 K CB -0.015 32.455 32.500 -0.051 0.000 1.737 199 K HN 0.371 nan 8.250 nan 0.000 0.333 200 Y N -0.810 119.466 120.300 -0.041 0.000 2.298 200 Y HA 0.294 4.844 4.550 -0.000 0.000 0.329 200 Y C 0.289 176.174 175.900 -0.025 0.000 1.293 200 Y CA -1.828 56.248 58.100 -0.040 0.000 1.388 200 Y CB 0.530 38.988 38.460 -0.003 0.000 1.309 200 Y HN 0.213 nan 8.280 nan 0.000 0.544 201 K N 0.099 120.377 120.400 -0.203 0.000 4.326 201 K HA -0.062 4.258 4.320 -0.000 0.000 0.299 201 K C -2.026 174.441 176.600 -0.222 0.000 1.005 201 K CA 0.774 56.930 56.287 -0.219 0.000 0.935 201 K CB -1.553 30.753 32.500 -0.325 0.000 1.551 201 K HN 0.832 nan 8.250 nan 0.000 0.438 202 V N 0.975 120.790 119.914 -0.165 0.000 3.253 202 V HA 0.607 4.727 4.120 -0.000 0.000 0.300 202 V C -0.479 175.545 176.094 -0.118 0.000 1.398 202 V CA -0.277 61.941 62.300 -0.136 0.000 1.067 202 V CB 2.240 33.975 31.823 -0.146 0.000 1.102 202 V HN 0.693 nan 8.190 nan 0.000 0.455 203 S N 0.400 116.057 115.700 -0.071 0.000 2.617 203 S HA 0.283 4.753 4.470 -0.000 0.000 0.269 203 S C 0.676 175.261 174.600 -0.025 0.000 1.292 203 S CA 0.209 58.399 58.200 -0.017 0.000 1.010 203 S CB 0.707 63.919 63.200 0.020 0.000 0.944 203 S HN 0.845 nan 8.310 nan 0.000 0.536 204 Y N 1.537 121.790 120.300 -0.079 0.000 2.165 204 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 204 Y C 1.736 177.590 175.900 -0.077 0.000 1.155 204 Y CA 2.354 60.409 58.100 -0.076 0.000 1.164 204 Y CB -0.659 37.836 38.460 0.058 0.000 0.978 204 Y HN 0.759 nan 8.280 nan 0.000 0.513 205 D N 0.091 120.625 120.400 0.223 0.000 2.103 205 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 205 D C 2.131 178.440 176.300 0.015 0.000 0.997 205 D CA 1.920 55.989 54.000 0.116 0.000 0.833 205 D CB -0.486 40.346 40.800 0.053 0.000 0.961 205 D HN 0.610 nan 8.370 nan 0.000 0.447 206 E N 0.369 120.557 120.200 -0.020 0.000 2.072 206 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 206 E C 1.885 178.428 176.600 -0.095 0.000 0.985 206 E CA 1.003 57.370 56.400 -0.055 0.000 0.801 206 E CB 0.138 29.805 29.700 -0.055 0.000 0.750 206 E HN -0.102 nan 8.360 nan 0.000 0.452 207 K N 0.701 121.019 120.400 -0.136 0.000 1.987 207 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 207 K C 2.109 178.586 176.600 -0.204 0.000 1.051 207 K CA 2.277 58.447 56.287 -0.195 0.000 0.942 207 K CB -0.870 31.449 32.500 -0.303 0.000 0.722 207 K HN 0.209 nan 8.250 nan 0.000 0.444 208 V N -0.531 119.233 119.914 -0.249 0.000 2.594 208 V HA -0.172 3.948 4.120 -0.000 0.000 0.253 208 V C 2.277 178.264 176.094 -0.178 0.000 1.069 208 V CA 2.130 64.294 62.300 -0.227 0.000 1.082 208 V CB -0.818 30.886 31.823 -0.199 0.000 0.680 208 V HN 0.317 nan 8.190 nan 0.000 0.469 209 K N 1.654 121.976 120.400 -0.131 0.000 2.001 209 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 209 K C 2.287 178.809 176.600 -0.129 0.000 1.048 209 K CA 2.054 58.272 56.287 -0.115 0.000 0.932 209 K CB -0.800 31.656 32.500 -0.074 0.000 0.715 209 K HN 0.436 nan 8.250 nan 0.000 0.437 210 S N 0.511 116.142 115.700 -0.114 0.000 2.400 210 S HA -0.077 4.393 4.470 -0.000 0.000 0.232 210 S C 1.814 176.342 174.600 -0.119 0.000 1.025 210 S CA 1.433 59.572 58.200 -0.103 0.000 0.993 210 S CB -0.420 62.729 63.200 -0.086 0.000 0.808 210 S HN 0.293 nan 8.310 nan 0.000 0.478 211 I N 1.106 121.589 120.570 -0.146 0.000 2.110 211 I HA -0.195 3.975 4.170 -0.000 0.000 0.236 211 I C 2.387 178.374 176.117 -0.216 0.000 1.068 211 I CA 1.236 62.443 61.300 -0.155 0.000 1.333 211 I CB -0.364 37.533 38.000 -0.171 0.000 1.054 211 I HN 0.149 nan 8.210 nan 0.000 0.402 212 K N 0.784 120.986 120.400 -0.330 0.000 2.074 212 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 212 K C 1.706 178.149 176.600 -0.262 0.000 1.048 212 K CA 2.003 57.981 56.287 -0.515 0.000 0.926 212 K CB -0.229 31.875 32.500 -0.659 0.000 0.713 212 K HN 0.249 nan 8.250 nan 0.000 0.444 213 D N -0.453 119.842 120.400 -0.175 0.000 2.084 213 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 213 D C 1.836 178.073 176.300 -0.106 0.000 0.990 213 D CA 1.429 55.364 54.000 -0.108 0.000 0.826 213 D CB -0.321 40.427 40.800 -0.087 0.000 0.971 213 D HN 0.098 nan 8.370 nan 0.000 0.453 214 T N 0.069 114.553 114.554 -0.117 0.000 2.777 214 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 214 T C 1.885 176.477 174.700 -0.181 0.000 1.040 214 T CA 0.745 62.768 62.100 -0.128 0.000 1.141 214 T CB -0.222 68.588 68.868 -0.098 0.000 0.868 214 T HN 0.117 nan 8.240 nan 0.000 0.444 215 M N 0.771 120.285 119.600 -0.144 0.000 2.358 215 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 215 M C 1.513 177.774 176.300 -0.065 0.000 1.064 215 M CA 1.323 56.560 55.300 -0.105 0.000 1.093 215 M CB -0.053 32.524 32.600 -0.039 0.000 1.401 215 M HN 0.086 nan 8.290 nan 0.000 0.440 216 D N -0.043 120.325 120.400 -0.053 0.000 2.091 216 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 216 D C 1.701 177.934 176.300 -0.112 0.000 0.980 216 D CA 1.260 55.247 54.000 -0.022 0.000 0.831 216 D CB -0.268 40.530 40.800 -0.003 0.000 0.987 216 D HN 0.508 nan 8.370 nan 0.000 0.460 217 E N 0.194 120.295 120.200 -0.165 0.000 2.033 217 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 217 E C 2.043 178.421 176.600 -0.370 0.000 1.011 217 E CA 2.193 58.464 56.400 -0.215 0.000 0.815 217 E CB -0.064 29.519 29.700 -0.196 0.000 0.755 217 E HN 0.260 nan 8.360 nan 0.000 0.451 218 T N -0.464 113.686 114.554 -0.675 0.000 2.684 218 T HA -0.249 4.100 4.350 -0.000 0.000 0.267 218 T C 2.025 176.501 174.700 -0.372 0.000 1.036 218 T CA 1.920 63.481 62.100 -0.899 0.000 1.148 218 T CB -0.373 67.809 68.868 -1.142 0.000 0.863 218 T HN 0.227 nan 8.240 nan 0.000 0.436 219 M N 1.027 120.483 119.600 -0.241 0.000 2.195 219 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 219 M C 1.759 177.999 176.300 -0.100 0.000 1.066 219 M CA 1.778 57.003 55.300 -0.125 0.000 1.089 219 M CB -0.219 32.335 32.600 -0.077 0.000 1.377 219 M HN 0.360 nan 8.290 nan 0.000 0.411 220 N N -0.570 118.062 118.700 -0.113 0.000 2.409 220 N HA -0.034 4.706 4.740 -0.000 0.000 0.174 220 N C 0.424 175.898 175.510 -0.061 0.000 1.037 220 N CA 0.538 53.544 53.050 -0.073 0.000 0.898 220 N CB -0.159 38.290 38.487 -0.063 0.000 1.010 220 N HN 0.265 nan 8.380 nan 0.000 0.445 221 N N 1.115 119.759 118.700 -0.093 0.000 2.575 221 N HA 0.031 4.771 4.740 -0.000 0.000 0.275 221 N C 0.228 175.734 175.510 -0.006 0.000 1.202 221 N CA -0.143 52.887 53.050 -0.033 0.000 0.945 221 N CB -0.178 38.299 38.487 -0.016 0.000 1.247 221 N HN 0.023 nan 8.380 nan 0.000 0.510 222 S N -1.375 114.315 115.700 -0.016 0.000 2.803 222 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 222 S C 0.710 175.334 174.600 0.040 0.000 0.953 222 S CA 0.071 58.276 58.200 0.009 0.000 0.983 222 S CB 0.182 63.378 63.200 -0.006 0.000 0.784 222 S HN 0.120 nan 8.310 nan 0.000 0.498 223 E N 0.657 120.886 120.200 0.049 0.000 2.603 223 E HA 0.141 4.491 4.350 -0.000 0.000 0.224 223 E C -0.719 175.921 176.600 0.066 0.000 0.896 223 E CA 0.061 56.493 56.400 0.054 0.000 1.224 223 E CB 0.179 29.902 29.700 0.039 0.000 1.206 223 E HN 0.555 nan 8.360 nan 0.000 0.576 224 D N 1.068 121.517 120.400 0.083 0.000 2.453 224 D HA 0.090 4.730 4.640 -0.000 0.000 0.223 224 D C 0.770 177.131 176.300 0.102 0.000 1.183 224 D CA -0.112 53.943 54.000 0.092 0.000 0.933 224 D CB 0.314 41.185 40.800 0.117 0.000 1.038 224 D HN -0.128 nan 8.370 nan 0.000 0.513 225 L N 2.612 123.885 121.223 0.084 0.000 2.549 225 L HA 0.019 4.359 4.340 -0.000 0.000 0.229 225 L C 1.189 178.098 176.870 0.064 0.000 1.158 225 L CA 0.596 55.489 54.840 0.087 0.000 0.842 225 L CB -0.600 41.512 42.059 0.089 0.000 0.952 225 L HN 0.241 nan 8.230 nan 0.000 0.452 226 N N -0.951 117.775 118.700 0.044 0.000 2.322 226 N HA 0.045 4.785 4.740 -0.000 0.000 0.216 226 N C -0.478 174.986 175.510 -0.076 0.000 1.144 226 N CA 0.162 53.206 53.050 -0.009 0.000 0.830 226 N CB -0.279 38.199 38.487 -0.016 0.000 1.034 226 N HN 0.404 nan 8.380 nan 0.000 0.484 227 H N -0.498 118.474 119.070 -0.164 0.000 3.018 227 H HA 0.339 4.895 4.556 -0.000 0.000 0.334 227 H C -1.083 173.929 175.328 -0.527 0.000 0.983 227 H CA -0.707 55.122 56.048 -0.365 0.000 1.363 227 H CB 1.025 30.563 29.762 -0.373 0.000 1.668 227 H HN -0.018 nan 8.280 nan 0.000 0.513 228 L N 5.196 126.166 121.223 -0.421 0.000 2.331 228 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 228 L C -1.119 175.338 176.870 -0.689 0.000 1.106 228 L CA -0.237 54.214 54.840 -0.650 0.000 0.824 228 L CB 0.153 41.781 42.059 -0.720 0.000 1.142 228 L HN 0.679 nan 8.230 nan 0.000 0.443 229 Y N 5.473 125.460 120.300 -0.522 0.000 2.447 229 Y HA 0.400 4.950 4.550 -0.000 0.000 0.325 229 Y C -0.237 175.495 175.900 -0.281 0.000 0.976 229 Y CA -0.899 56.996 58.100 -0.342 0.000 1.280 229 Y CB 0.944 39.247 38.460 -0.262 0.000 1.104 229 Y HN 0.246 nan 8.280 nan 0.000 0.486 230 I N 3.628 124.162 120.570 -0.059 0.000 2.353 230 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 230 I C -0.146 176.030 176.117 0.098 0.000 0.992 230 I CA -0.583 60.760 61.300 0.072 0.000 1.268 230 I CB 1.369 39.453 38.000 0.139 0.000 1.387 230 I HN 0.601 nan 8.210 nan 0.000 0.478 231 N N 6.292 125.051 118.700 0.099 0.000 2.577 231 N HA 0.282 5.022 4.740 -0.000 0.000 0.275 231 N C -1.513 174.031 175.510 0.055 0.000 1.091 231 N CA -0.344 52.757 53.050 0.086 0.000 0.843 231 N CB 0.938 39.444 38.487 0.031 0.000 1.295 231 N HN 0.193 nan 8.380 nan 0.000 0.530 232 F N 1.477 121.450 119.950 0.040 0.000 2.404 232 F HA 0.139 4.666 4.527 -0.000 0.000 0.359 232 F C 2.160 177.949 175.800 -0.018 0.000 1.134 232 F CA -0.268 57.760 58.000 0.047 0.000 1.160 232 F CB 1.032 40.081 39.000 0.082 0.000 1.186 232 F HN 0.363 nan 8.300 nan 0.000 0.526 233 T N -1.710 112.890 114.554 0.076 0.000 3.088 233 T HA -0.017 4.333 4.350 -0.000 0.000 0.259 233 T C 0.828 175.528 174.700 0.000 0.000 1.122 233 T CA 0.177 62.284 62.100 0.012 0.000 1.095 233 T CB -0.490 68.380 68.868 0.002 0.000 0.930 233 T HN 0.421 nan 8.240 nan 0.000 0.508 234 S N 1.727 117.444 115.700 0.028 0.000 2.549 234 S HA 0.479 4.949 4.470 -0.000 0.000 0.286 234 S C -0.554 174.007 174.600 -0.064 0.000 1.314 234 S CA -0.957 57.215 58.200 -0.048 0.000 1.062 234 S CB 0.856 63.861 63.200 -0.326 0.000 0.865 234 S HN 0.426 nan 8.310 nan 0.000 0.498 235 L N 2.224 123.419 121.223 -0.046 0.000 2.464 235 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 235 L C -0.444 176.437 176.870 0.018 0.000 0.965 235 L CA -0.095 54.668 54.840 -0.128 0.000 0.833 235 L CB 2.120 43.920 42.059 -0.432 0.000 1.296 235 L HN 1.024 nan 8.230 nan 0.000 0.405 236 S N 2.591 118.328 115.700 0.063 0.000 2.600 236 S HA 1.012 5.481 4.470 -0.000 0.000 0.300 236 S C -0.426 174.266 174.600 0.154 0.000 1.087 236 S CA -0.353 57.962 58.200 0.192 0.000 0.965 236 S CB 2.052 65.408 63.200 0.259 0.000 1.089 236 S HN 0.765 nan 8.310 nan 0.000 0.496 237 S N -0.535 115.269 115.700 0.174 0.000 2.862 237 S HA 0.540 5.010 4.470 -0.000 0.000 0.300 237 S C 0.941 175.482 174.600 -0.099 0.000 1.240 237 S CA -0.285 57.977 58.200 0.103 0.000 1.025 237 S CB -0.179 63.152 63.200 0.219 0.000 1.340 237 S HN 1.194 nan 8.310 nan 0.000 0.544 238 G N 0.703 109.416 108.800 -0.144 0.000 2.653 238 G HA2 0.354 4.314 3.960 -0.000 0.000 0.212 238 G HA3 0.354 4.314 3.960 -0.000 0.000 0.212 238 G C 1.011 175.483 174.900 -0.713 0.000 1.138 238 G CA 1.022 45.885 45.100 -0.395 0.000 0.782 238 G HN 1.387 nan 8.290 nan 0.000 0.535 239 G N -0.111 108.354 108.800 -0.559 0.000 2.578 239 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.313 239 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.313 239 G C 1.230 175.886 174.900 -0.407 0.000 1.324 239 G CA 1.563 46.335 45.100 -0.547 0.000 0.955 239 G HN 1.303 nan 8.290 nan 0.000 0.541 240 T N -0.883 113.463 114.554 -0.347 0.000 12.865 240 T HA -0.370 3.980 4.350 -0.000 0.000 0.419 240 T C 1.959 176.468 174.700 -0.318 0.000 1.441 240 T CA 4.021 65.986 62.100 -0.225 0.000 2.371 240 T CB -1.575 67.247 68.868 -0.076 0.000 2.828 240 T HN 2.510 nan 8.240 nan 0.000 0.716 241 A N 1.198 123.873 122.820 -0.243 0.000 3.029 241 A HA 0.437 4.757 4.320 -0.000 0.000 0.251 241 A C 0.330 177.809 177.584 -0.175 0.000 1.749 241 A CA 0.406 52.304 52.037 -0.232 0.000 1.386 241 A CB -1.871 17.074 19.000 -0.092 0.000 1.043 241 A HN 0.809 nan 8.150 nan 0.000 0.638 242 W N -0.938 120.160 121.300 -0.336 0.000 5.361 242 W HA -0.215 4.445 4.660 -0.000 0.000 0.385 242 W C 0.492 176.598 176.519 -0.688 0.000 1.458 242 W CA 0.450 57.409 57.345 -0.643 0.000 0.922 242 W CB -1.611 27.257 29.460 -0.986 0.000 2.606 242 W HN 0.659 nan 8.180 nan 0.000 1.450 243 N N -0.280 118.293 118.700 -0.213 0.000 2.159 243 N HA 0.028 4.768 4.740 -0.000 0.000 0.217 243 N C 0.914 176.403 175.510 -0.033 0.000 1.223 243 N CA 0.766 53.736 53.050 -0.133 0.000 0.896 243 N CB 0.161 38.611 38.487 -0.063 0.000 1.064 243 N HN 0.172 nan 8.380 nan 0.000 0.518 244 S N 0.699 116.361 115.700 -0.062 0.000 2.572 244 S HA 0.158 4.628 4.470 -0.000 0.000 0.267 244 S C -1.692 173.040 174.600 0.221 0.000 1.361 244 S CA -0.573 57.653 58.200 0.044 0.000 1.009 244 S CB 0.905 64.131 63.200 0.043 0.000 0.888 244 S HN -0.079 nan 8.310 nan 0.000 0.553 245 P HA -0.021 nan 4.420 nan 0.000 0.226 245 P C 0.845 178.368 177.300 0.372 0.000 1.153 245 P CA 0.672 64.031 63.100 0.433 0.000 0.777 245 P CB -0.103 31.889 31.700 0.487 0.000 0.794 246 Y N -1.255 119.060 120.300 0.024 0.000 2.243 246 Y HA -0.165 4.385 4.550 -0.000 0.000 0.293 246 Y C 2.291 178.124 175.900 -0.111 0.000 1.124 246 Y CA 1.058 58.950 58.100 -0.347 0.000 1.159 246 Y CB -0.976 37.233 38.460 -0.419 0.000 1.008 246 Y HN -0.120 nan 8.280 nan 0.000 0.527 247 Y N -0.442 119.743 120.300 -0.193 0.000 2.165 247 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 247 Y C 1.904 177.607 175.900 -0.329 0.000 1.155 247 Y CA 2.079 59.994 58.100 -0.309 0.000 1.164 247 Y CB -0.891 37.444 38.460 -0.207 0.000 0.978 247 Y HN 0.169 nan 8.280 nan 0.000 0.513 248 Y N -0.794 119.536 120.300 0.049 0.000 2.263 248 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 248 Y C 2.606 178.422 175.900 -0.139 0.000 1.130 248 Y CA 0.879 58.995 58.100 0.026 0.000 1.179 248 Y CB -1.205 37.304 38.460 0.083 0.000 0.998 248 Y HN 0.180 nan 8.280 nan 0.000 0.532 249 A N -0.011 122.798 122.820 -0.019 0.000 1.933 249 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 249 A C 2.391 179.683 177.584 -0.487 0.000 1.175 249 A CA 1.901 53.901 52.037 -0.063 0.000 0.628 249 A CB -1.103 18.008 19.000 0.185 0.000 0.814 249 A HN 0.477 nan 8.150 nan 0.000 0.444 250 S N -1.546 113.569 115.700 -0.974 0.000 2.442 250 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 250 S C 1.568 175.300 174.600 -1.447 0.000 1.007 250 S CA 1.530 58.560 58.200 -1.950 0.000 0.965 250 S CB -0.562 61.471 63.200 -1.945 0.000 0.773 250 S HN 0.620 nan 8.310 nan 0.000 0.504 251 Y N 0.569 120.495 120.300 -0.623 0.000 2.576 251 Y HA 0.465 5.015 4.550 -0.000 0.000 0.282 251 Y C 2.219 178.005 175.900 -0.191 0.000 1.139 251 Y CA -0.921 56.976 58.100 -0.339 0.000 1.265 251 Y CB -0.506 37.881 38.460 -0.123 0.000 1.376 251 Y HN 0.120 nan 8.280 nan 0.000 0.511 252 I N 0.596 121.168 120.570 0.003 0.000 2.208 252 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 252 I C 1.769 177.851 176.117 -0.059 0.000 1.097 252 I CA 1.429 62.683 61.300 -0.077 0.000 1.363 252 I CB -0.355 37.552 38.000 -0.156 0.000 1.051 252 I HN 0.323 nan 8.210 nan 0.000 0.413 253 N N 1.104 119.766 118.700 -0.063 0.000 2.039 253 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 253 N C -0.734 174.785 175.510 0.014 0.000 1.044 253 N CA 1.651 54.711 53.050 0.017 0.000 0.847 253 N CB -1.764 36.808 38.487 0.141 0.000 1.030 253 N HN 0.303 nan 8.380 nan 0.000 0.422 254 P HA -0.123 nan 4.420 nan 0.000 0.217 254 P C 1.324 178.634 177.300 0.016 0.000 1.150 254 P CA 1.450 64.558 63.100 0.014 0.000 0.832 254 P CB 0.163 31.852 31.700 -0.019 0.000 0.787 255 E N 0.717 120.922 120.200 0.009 0.000 2.017 255 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 255 E C 2.066 178.691 176.600 0.042 0.000 0.997 255 E CA 1.307 57.725 56.400 0.030 0.000 0.804 255 E CB -1.090 28.634 29.700 0.039 0.000 0.757 255 E HN 0.015 nan 8.360 nan 0.000 0.448 256 I N 1.052 121.629 120.570 0.012 0.000 2.493 256 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 256 I C 2.291 178.453 176.117 0.075 0.000 1.160 256 I CA 1.196 62.509 61.300 0.022 0.000 1.445 256 I CB -1.599 36.380 38.000 -0.034 0.000 1.086 256 I HN 0.240 nan 8.210 nan 0.000 0.433 257 A N 1.133 123.979 122.820 0.044 0.000 1.898 257 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 257 A C 2.163 179.768 177.584 0.036 0.000 1.181 257 A CA 1.474 53.526 52.037 0.025 0.000 0.620 257 A CB -0.576 18.426 19.000 0.003 0.000 0.819 257 A HN 0.373 nan 8.150 nan 0.000 0.442 258 N N -1.361 117.369 118.700 0.051 0.000 2.120 258 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 258 N C 1.604 177.147 175.510 0.054 0.000 1.024 258 N CA 1.627 54.702 53.050 0.042 0.000 0.852 258 N CB -0.532 37.982 38.487 0.044 0.000 1.003 258 N HN 0.622 nan 8.380 nan 0.000 0.424 259 Y N 1.699 121.983 120.300 -0.027 0.000 2.193 259 Y HA -0.191 4.359 4.550 -0.000 0.000 0.285 259 Y C 2.030 177.909 175.900 -0.035 0.000 1.166 259 Y CA 1.336 59.417 58.100 -0.031 0.000 1.181 259 Y CB -0.087 38.352 38.460 -0.035 0.000 0.976 259 Y HN -0.002 nan 8.280 nan 0.000 0.520 260 I N 0.114 120.706 120.570 0.037 0.000 2.406 260 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 260 I C 2.327 178.396 176.117 -0.080 0.000 1.122 260 I CA 1.215 62.494 61.300 -0.035 0.000 1.431 260 I CB -1.334 36.674 38.000 0.012 0.000 1.087 260 I HN 0.184 nan 8.210 nan 0.000 0.424 261 K N 0.635 121.002 120.400 -0.054 0.000 2.032 261 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 261 K C 2.196 178.751 176.600 -0.074 0.000 1.048 261 K CA 1.382 57.638 56.287 -0.052 0.000 0.927 261 K CB 0.126 32.608 32.500 -0.029 0.000 0.712 261 K HN 0.275 nan 8.250 nan 0.000 0.441 262 Q N 0.347 120.087 119.800 -0.100 0.000 2.079 262 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 262 Q C 2.037 177.947 176.000 -0.149 0.000 0.974 262 Q CA 1.271 57.007 55.803 -0.113 0.000 0.840 262 Q CB -0.126 28.540 28.738 -0.120 0.000 0.898 262 Q HN 0.095 nan 8.270 nan 0.000 0.430 263 K N 1.249 121.509 120.400 -0.233 0.000 2.280 263 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 263 K C 0.316 176.828 176.600 -0.147 0.000 1.047 263 K CA 0.353 56.495 56.287 -0.242 0.000 0.942 263 K CB -0.469 31.797 32.500 -0.391 0.000 0.739 263 K HN 0.388 nan 8.250 nan 0.000 0.457 264 N N 0.311 118.944 118.700 -0.112 0.000 2.705 264 N HA -0.139 4.601 4.740 -0.000 0.000 0.255 264 N C -2.446 173.025 175.510 -0.065 0.000 1.008 264 N CA -0.145 52.862 53.050 -0.072 0.000 0.742 264 N CB -0.132 38.321 38.487 -0.056 0.000 0.906 264 N HN 0.117 nan 8.380 nan 0.000 0.541 265 P HA 0.211 nan 4.420 nan 0.000 0.276 265 P C 0.201 177.484 177.300 -0.028 0.000 1.261 265 P CA -0.019 63.048 63.100 -0.055 0.000 0.800 265 P CB 1.310 32.974 31.700 -0.060 0.000 1.066 266 A N 1.215 124.024 122.820 -0.018 0.000 1.942 266 A HA 0.130 4.450 4.320 -0.000 0.000 0.209 266 A C 1.278 178.873 177.584 0.018 0.000 1.214 266 A CA 0.709 52.748 52.037 0.004 0.000 0.686 266 A CB -0.182 18.822 19.000 0.007 0.000 0.871 266 A HN 0.589 nan 8.150 nan 0.000 0.460 267 R N -0.611 119.890 120.500 0.002 0.000 2.575 267 R HA 0.472 4.812 4.340 -0.000 0.000 0.293 267 R C -0.304 175.983 176.300 -0.022 0.000 0.983 267 R CA 0.226 56.333 56.100 0.012 0.000 0.887 267 R CB 2.072 32.379 30.300 0.011 0.000 1.184 267 R HN 0.292 nan 8.270 nan 0.000 0.445 268 V N 1.097 121.015 119.914 0.007 0.000 3.382 268 V HA 0.568 4.688 4.120 -0.000 0.000 0.296 268 V C 0.707 176.813 176.094 0.020 0.000 1.529 268 V CA 0.449 62.746 62.300 -0.005 0.000 1.048 268 V CB -0.228 31.605 31.823 0.017 0.000 0.878 268 V HN 1.106 nan 8.190 nan 0.000 0.442 269 G N 0.375 109.223 108.800 0.079 0.000 2.752 269 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 269 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 269 G C -0.746 174.363 174.900 0.349 0.000 1.367 269 G CA 0.032 45.234 45.100 0.171 0.000 0.879 269 G HN 0.665 nan 8.290 nan 0.000 0.563 270 W N -0.047 121.295 121.300 0.070 0.000 2.437 270 W HA 0.508 5.168 4.660 -0.000 0.000 0.312 270 W C 0.283 176.785 176.519 -0.029 0.000 1.242 270 W CA -1.018 56.348 57.345 0.035 0.000 1.340 270 W CB 0.522 30.009 29.460 0.044 0.000 1.327 270 W HN 0.402 nan 8.180 nan 0.000 0.476 271 V N 6.906 126.906 119.914 0.143 0.000 2.277 271 V HA 0.151 4.271 4.120 -0.000 0.000 0.269 271 V C 0.044 176.101 176.094 -0.062 0.000 1.036 271 V CA -0.868 61.446 62.300 0.023 0.000 0.821 271 V CB 0.028 31.866 31.823 0.024 0.000 1.052 271 V HN 0.121 nan 8.190 nan 0.000 0.462 272 I N 5.979 126.426 120.570 -0.205 0.000 2.363 272 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 272 I C 0.708 176.740 176.117 -0.141 0.000 1.075 272 I CA 0.445 61.560 61.300 -0.308 0.000 1.333 272 I CB 0.627 38.101 38.000 -0.877 0.000 1.415 272 I HN 0.767 nan 8.210 nan 0.000 0.502 273 Q N 4.151 123.939 119.800 -0.020 0.000 2.527 273 Q HA 0.690 5.030 4.340 -0.000 0.000 0.220 273 Q C -1.256 174.835 176.000 0.152 0.000 1.014 273 Q CA -1.022 54.825 55.803 0.074 0.000 0.978 273 Q CB 1.383 30.187 28.738 0.110 0.000 1.245 273 Q HN 0.357 nan 8.270 nan 0.000 0.513 274 D N -0.963 119.565 120.400 0.213 0.000 2.481 274 D HA 0.315 4.955 4.640 -0.000 0.000 0.244 274 D C -1.526 175.028 176.300 0.423 0.000 1.057 274 D CA -0.245 53.933 54.000 0.296 0.000 0.848 274 D CB 0.734 41.764 40.800 0.382 0.000 1.388 274 D HN 0.571 nan 8.370 nan 0.000 0.475 275 Y N 0.167 120.601 120.300 0.223 0.000 3.027 275 Y HA -0.247 4.303 4.550 -0.000 0.000 0.195 275 Y C 0.493 176.528 175.900 0.225 0.000 1.381 275 Y CA -0.029 58.206 58.100 0.226 0.000 1.015 275 Y CB -1.214 37.474 38.460 0.379 0.000 1.329 275 Y HN 0.414 nan 8.280 nan 0.000 0.462 276 I N 2.556 123.270 120.570 0.240 0.000 2.494 276 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 276 I C 0.492 176.762 176.117 0.255 0.000 1.106 276 I CA 0.324 61.762 61.300 0.230 0.000 1.369 276 I CB 0.031 38.061 38.000 0.049 0.000 1.410 276 I HN 0.610 nan 8.210 nan 0.000 0.523 277 N N 4.973 123.887 118.700 0.357 0.000 3.630 277 N HA 0.374 5.114 4.740 -0.000 0.000 0.345 277 N C -1.099 174.693 175.510 0.471 0.000 1.621 277 N CA -0.701 52.589 53.050 0.400 0.000 0.678 277 N CB 0.603 39.237 38.487 0.244 0.000 2.628 277 N HN 0.445 nan 8.380 nan 0.000 0.616 278 E N -1.579 118.816 120.200 0.324 0.000 3.254 278 E HA 0.175 4.525 4.350 -0.000 0.000 0.184 278 E C -0.547 176.118 176.600 0.108 0.000 0.967 278 E CA -0.106 56.474 56.400 0.299 0.000 1.311 278 E CB 0.529 30.457 29.700 0.381 0.000 1.071 278 E HN 0.643 nan 8.360 nan 0.000 0.456 279 K N -0.319 120.015 120.400 -0.111 0.000 2.402 279 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 279 K C -0.245 176.287 176.600 -0.114 0.000 1.077 279 K CA -0.434 55.706 56.287 -0.245 0.000 1.051 279 K CB 0.364 32.541 32.500 -0.539 0.000 0.907 279 K HN 0.037 nan 8.250 nan 0.000 0.554 280 W N 2.707 124.070 121.300 0.105 0.000 2.288 280 W HA 0.216 4.876 4.660 -0.000 0.000 0.325 280 W C 1.207 177.741 176.519 0.024 0.000 1.019 280 W CA -0.782 56.587 57.345 0.041 0.000 1.403 280 W CB 1.338 30.813 29.460 0.025 0.000 1.226 280 W HN 0.129 nan 8.180 nan 0.000 0.391 281 S N 3.755 119.630 115.700 0.292 0.000 2.600 281 S HA -0.334 4.136 4.470 -0.000 0.000 0.462 281 S C -0.391 174.271 174.600 0.104 0.000 1.124 281 S CA 2.639 60.934 58.200 0.158 0.000 2.567 281 S CB -1.439 61.830 63.200 0.115 0.000 1.938 281 S HN 0.485 nan 8.310 nan 0.000 0.503 282 P HA 0.490 nan 4.420 nan 0.000 0.251 282 P C -0.287 176.987 177.300 -0.043 0.000 1.198 282 P CA 0.090 63.203 63.100 0.023 0.000 0.847 282 P CB -0.041 31.666 31.700 0.012 0.000 1.082 283 L N -0.772 120.428 121.223 -0.037 0.000 2.626 283 L HA -0.146 4.193 4.340 -0.000 0.000 0.571 283 L C 1.169 177.846 176.870 -0.321 0.000 1.001 283 L CA -0.346 54.350 54.840 -0.240 0.000 1.280 283 L CB -1.363 40.380 42.059 -0.527 0.000 1.779 283 L HN -0.038 nan 8.230 nan 0.000 0.887 284 L N 3.288 124.410 121.223 -0.168 0.000 1.994 284 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 284 L C 2.444 179.216 176.870 -0.163 0.000 1.071 284 L CA 2.776 57.560 54.840 -0.093 0.000 0.745 284 L CB -0.251 41.830 42.059 0.036 0.000 0.892 284 L HN 0.901 nan 8.230 nan 0.000 0.431 285 Y N -0.652 119.595 120.300 -0.088 0.000 2.256 285 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 285 Y C 2.487 178.219 175.900 -0.280 0.000 1.155 285 Y CA 1.527 59.511 58.100 -0.194 0.000 1.203 285 Y CB -1.117 37.205 38.460 -0.230 0.000 0.980 285 Y HN 0.269 nan 8.280 nan 0.000 0.530 286 Q N 0.230 119.629 119.800 -0.668 0.000 2.172 286 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 286 Q C 1.860 177.752 176.000 -0.179 0.000 0.964 286 Q CA 1.546 57.148 55.803 -0.334 0.000 0.855 286 Q CB -0.001 28.576 28.738 -0.268 0.000 0.918 286 Q HN 0.502 nan 8.270 nan 0.000 0.444 287 E N -0.505 119.582 120.200 -0.189 0.000 2.072 287 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 287 E C 1.886 178.423 176.600 -0.104 0.000 0.982 287 E CA 1.049 57.384 56.400 -0.109 0.000 0.803 287 E CB 0.005 29.657 29.700 -0.081 0.000 0.755 287 E HN 0.221 nan 8.360 nan 0.000 0.453 288 V N 0.871 120.713 119.914 -0.120 0.000 2.287 288 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 288 V C 2.272 178.249 176.094 -0.196 0.000 1.053 288 V CA 1.753 63.987 62.300 -0.111 0.000 1.027 288 V CB -0.496 31.274 31.823 -0.088 0.000 0.646 288 V HN 0.271 nan 8.190 nan 0.000 0.447 289 I N -0.436 119.932 120.570 -0.338 0.000 2.127 289 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 289 I C 2.804 178.768 176.117 -0.255 0.000 1.075 289 I CA 1.779 62.745 61.300 -0.557 0.000 1.334 289 I CB -0.509 37.064 38.000 -0.711 0.000 1.040 289 I HN 0.184 nan 8.210 nan 0.000 0.405 290 R N 0.750 121.171 120.500 -0.133 0.000 2.117 290 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 290 R C 2.119 178.404 176.300 -0.025 0.000 1.143 290 R CA 1.483 57.557 56.100 -0.044 0.000 0.968 290 R CB -0.509 29.777 30.300 -0.023 0.000 0.863 290 R HN 0.399 nan 8.270 nan 0.000 0.444 291 A N 0.994 123.790 122.820 -0.040 0.000 2.277 291 A HA -0.070 4.250 4.320 -0.000 0.000 0.208 291 A C 0.932 178.528 177.584 0.020 0.000 1.202 291 A CA 0.825 52.855 52.037 -0.012 0.000 0.762 291 A CB -0.232 18.758 19.000 -0.017 0.000 0.770 291 A HN 0.267 nan 8.150 nan 0.000 0.487 292 N N 0.225 118.945 118.700 0.033 0.000 2.280 292 N HA -0.038 4.702 4.740 -0.000 0.000 0.192 292 N C 1.530 177.097 175.510 0.096 0.000 1.109 292 N CA 0.622 53.729 53.050 0.095 0.000 0.855 292 N CB 0.150 38.735 38.487 0.163 0.000 0.974 292 N HN 0.758 nan 8.380 nan 0.000 0.482 293 K N 0.919 121.357 120.400 0.064 0.000 2.103 293 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 293 K C 1.577 178.212 176.600 0.057 0.000 1.048 293 K CA 1.592 57.915 56.287 0.059 0.000 0.930 293 K CB -0.508 32.015 32.500 0.038 0.000 0.716 293 K HN 0.069 nan 8.250 nan 0.000 0.444 294 S N 0.648 116.379 115.700 0.051 0.000 2.469 294 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 294 S C 1.853 176.489 174.600 0.060 0.000 0.998 294 S CA 0.720 58.948 58.200 0.047 0.000 0.957 294 S CB -0.194 63.030 63.200 0.039 0.000 0.764 294 S HN 0.196 nan 8.310 nan 0.000 0.514 295 L N 0.869 122.140 121.223 0.080 0.000 2.298 295 L HA 0.466 4.806 4.340 -0.000 0.000 0.209 295 L C 1.104 178.025 176.870 0.085 0.000 1.084 295 L CA 0.412 55.307 54.840 0.091 0.000 0.816 295 L CB -0.542 41.591 42.059 0.122 0.000 0.967 295 L HN 0.329 nan 8.230 nan 0.000 0.460 296 I N 0.000 120.622 120.570 0.086 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.346 61.300 0.077 0.000 1.566 296 I CB 0.000 38.048 38.000 0.080 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494