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 1gym_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 LKRYSGSNEP 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 S N 0.715 116.433 115.700 0.030 0.000 2.256 2 S HA 0.575 5.045 4.470 -0.000 0.000 0.210 2 S C -0.353 174.266 174.600 0.033 0.000 1.329 2 S CA 0.367 58.587 58.200 0.034 0.000 1.267 2 S CB 0.231 63.448 63.200 0.028 0.000 1.086 2 S HN 1.138 nan 8.310 nan 0.000 0.468 3 S N 0.986 116.709 115.700 0.038 0.000 2.536 3 S HA 0.393 4.863 4.470 -0.000 0.000 0.287 3 S C 1.129 175.757 174.600 0.047 0.000 1.101 3 S CA -0.680 57.541 58.200 0.035 0.000 0.950 3 S CB 1.426 64.642 63.200 0.027 0.000 1.056 3 S HN 0.384 nan 8.310 nan 0.000 0.481 4 V N 2.944 122.883 119.914 0.042 0.000 2.913 4 V HA 0.051 4.171 4.120 -0.000 0.000 0.260 4 V C 1.788 177.914 176.094 0.052 0.000 1.098 4 V CA 1.998 64.329 62.300 0.050 0.000 1.121 4 V CB -1.067 30.778 31.823 0.037 0.000 0.714 4 V HN 0.800 nan 8.190 nan 0.000 0.487 5 N N 1.385 120.109 118.700 0.039 0.000 2.381 5 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 5 N C 1.740 177.277 175.510 0.045 0.000 1.025 5 N CA 1.588 54.656 53.050 0.030 0.000 0.888 5 N CB -0.321 38.174 38.487 0.013 0.000 0.965 5 N HN 0.722 nan 8.380 nan 0.000 0.438 6 E N -0.464 119.774 120.200 0.064 0.000 2.347 6 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 6 E C 1.421 178.113 176.600 0.153 0.000 1.008 6 E CA 0.299 56.751 56.400 0.087 0.000 0.852 6 E CB 0.059 29.807 29.700 0.081 0.000 0.783 6 E HN 0.405 nan 8.360 nan 0.000 0.505 7 L N 1.095 122.414 121.223 0.161 0.000 2.465 7 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 7 L C 1.724 178.730 176.870 0.227 0.000 1.145 7 L CA 0.446 55.422 54.840 0.226 0.000 0.834 7 L CB -0.004 42.144 42.059 0.149 0.000 0.944 7 L HN 0.048 nan 8.230 nan 0.000 0.451 8 E N -0.362 119.924 120.200 0.143 0.000 2.481 8 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 8 E C 0.408 176.983 176.600 -0.042 0.000 1.047 8 E CA 0.120 56.565 56.400 0.075 0.000 0.867 8 E CB -0.225 29.470 29.700 -0.008 0.000 0.858 8 E HN 0.246 nan 8.360 nan 0.000 0.513 9 N N 0.911 119.657 118.700 0.077 0.000 2.469 9 N HA -0.040 4.699 4.740 -0.000 0.000 0.239 9 N C 0.327 176.012 175.510 0.292 0.000 1.053 9 N CA -0.268 52.810 53.050 0.047 0.000 0.937 9 N CB 0.147 38.676 38.487 0.071 0.000 1.163 9 N HN -0.046 nan 8.380 nan 0.000 0.509 10 W N 2.103 123.484 121.300 0.134 0.000 2.421 10 W HA -0.015 4.644 4.660 -0.000 0.000 0.270 10 W C 1.644 178.360 176.519 0.329 0.000 1.233 10 W CA 0.213 57.692 57.345 0.224 0.000 1.226 10 W CB -1.133 28.359 29.460 0.054 0.000 1.121 10 W HN 0.498 nan 8.180 nan 0.000 0.579 11 S N -0.346 115.603 115.700 0.415 0.000 2.470 11 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 11 S C 1.206 175.966 174.600 0.267 0.000 1.006 11 S CA 0.809 59.240 58.200 0.387 0.000 0.934 11 S CB -0.031 63.303 63.200 0.223 0.000 0.778 11 S HN 0.300 nan 8.310 nan 0.000 0.517 12 K N 0.893 121.412 120.400 0.199 0.000 2.706 12 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 12 K C 0.985 177.661 176.600 0.127 0.000 1.102 12 K CA -0.272 56.060 56.287 0.076 0.000 1.058 12 K CB 0.096 32.605 32.500 0.016 0.000 0.779 12 K HN 0.493 nan 8.250 nan 0.000 0.483 13 W N 0.745 122.139 121.300 0.157 0.000 2.389 13 W HA -0.153 4.507 4.660 -0.000 0.000 0.267 13 W C 0.793 177.379 176.519 0.113 0.000 1.219 13 W CA 0.539 57.971 57.345 0.145 0.000 1.189 13 W CB -0.696 28.878 29.460 0.190 0.000 1.129 13 W HN 0.040 nan 8.180 nan 0.000 0.581 14 M N 0.970 120.397 119.600 -0.288 0.000 2.556 14 M HA -0.070 4.409 4.480 -0.000 0.000 0.245 14 M C 2.263 178.519 176.300 -0.073 0.000 1.128 14 M CA 1.036 56.144 55.300 -0.321 0.000 1.069 14 M CB -0.297 31.927 32.600 -0.625 0.000 1.469 14 M HN -0.021 nan 8.290 nan 0.000 0.494 15 Q N 2.280 122.067 119.800 -0.020 0.000 2.045 15 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 15 Q C -0.759 175.265 176.000 0.039 0.000 0.991 15 Q CA 2.219 58.025 55.803 0.005 0.000 0.851 15 Q CB -1.157 27.591 28.738 0.017 0.000 0.911 15 Q HN 0.279 nan 8.270 nan 0.000 0.418 16 P HA -0.052 nan 4.420 nan 0.000 0.226 16 P C -0.215 177.138 177.300 0.087 0.000 1.153 16 P CA 0.677 63.827 63.100 0.083 0.000 0.777 16 P CB -0.021 31.741 31.700 0.104 0.000 0.794 17 I N 1.873 122.505 120.570 0.103 0.000 2.588 17 I HA 0.092 4.262 4.170 -0.000 0.000 0.283 17 I C -1.978 174.183 176.117 0.073 0.000 1.119 17 I CA -2.183 59.181 61.300 0.106 0.000 1.419 17 I CB -0.108 37.977 38.000 0.142 0.000 1.394 17 I HN -0.199 nan 8.210 nan 0.000 0.562 18 P HA 0.031 nan 4.420 nan 0.000 0.268 18 P C -0.110 177.225 177.300 0.059 0.000 1.204 18 P CA -0.070 63.065 63.100 0.059 0.000 0.768 18 P CB 0.524 32.260 31.700 0.060 0.000 0.842 19 D N 0.892 121.320 120.400 0.046 0.000 2.190 19 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 19 D C 1.626 177.959 176.300 0.056 0.000 0.992 19 D CA 1.683 55.709 54.000 0.044 0.000 0.854 19 D CB -0.368 40.452 40.800 0.033 0.000 0.936 19 D HN 0.373 nan 8.370 nan 0.000 0.462 20 S N -0.197 115.537 115.700 0.056 0.000 2.515 20 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 20 S C 0.973 175.619 174.600 0.077 0.000 0.987 20 S CA -0.051 58.185 58.200 0.061 0.000 0.936 20 S CB -0.025 63.206 63.200 0.053 0.000 0.766 20 S HN 0.061 nan 8.310 nan 0.000 0.528 21 I N 3.584 124.207 120.570 0.089 0.000 2.471 21 I HA 0.327 4.496 4.170 -0.000 0.000 0.286 21 I C -2.591 173.609 176.117 0.137 0.000 1.079 21 I CA -3.024 58.343 61.300 0.111 0.000 1.398 21 I CB -0.351 37.722 38.000 0.122 0.000 1.403 21 I HN -0.039 nan 8.210 nan 0.000 0.530 22 P HA 0.145 nan 4.420 nan 0.000 0.268 22 P C 1.154 178.611 177.300 0.261 0.000 1.205 22 P CA -0.208 63.007 63.100 0.191 0.000 0.771 22 P CB 0.812 32.617 31.700 0.174 0.000 0.858 23 L N 2.461 123.883 121.223 0.331 0.000 2.081 23 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 23 L C 2.322 179.583 176.870 0.651 0.000 1.080 23 L CA 1.969 57.075 54.840 0.444 0.000 0.754 23 L CB -0.851 41.508 42.059 0.500 0.000 0.893 23 L HN 0.455 nan 8.230 nan 0.000 0.433 24 A N 0.413 123.554 122.820 0.534 0.000 1.917 24 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 24 A C 2.315 180.023 177.584 0.207 0.000 1.182 24 A CA 2.159 54.344 52.037 0.246 0.000 0.633 24 A CB -0.528 18.505 19.000 0.055 0.000 0.819 24 A HN 0.380 nan 8.150 nan 0.000 0.448 25 R N 0.174 120.815 120.500 0.234 0.000 2.189 25 R HA 0.092 4.432 4.340 -0.000 0.000 0.218 25 R C 0.444 176.890 176.300 0.242 0.000 1.074 25 R CA 0.488 56.704 56.100 0.194 0.000 0.991 25 R CB -0.716 29.677 30.300 0.156 0.000 0.883 25 R HN 0.525 nan 8.270 nan 0.000 0.457 26 I N 1.080 121.858 120.570 0.347 0.000 2.638 26 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 26 I C -0.110 176.264 176.117 0.429 0.000 1.088 26 I CA -0.233 61.287 61.300 0.366 0.000 1.397 26 I CB 1.378 39.607 38.000 0.383 0.000 1.414 26 I HN 0.044 nan 8.210 nan 0.000 0.566 27 S N 6.534 122.420 115.700 0.311 0.000 2.452 27 S HA 0.555 5.025 4.470 -0.000 0.000 0.284 27 S C -0.216 174.521 174.600 0.229 0.000 1.171 27 S CA -0.452 57.898 58.200 0.250 0.000 1.064 27 S CB 0.378 63.632 63.200 0.090 0.000 0.967 27 S HN 0.311 nan 8.310 nan 0.000 0.484 28 I N 5.495 126.221 120.570 0.260 0.000 2.447 28 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 28 I C -2.439 173.708 176.117 0.050 0.000 1.023 28 I CA -2.635 58.762 61.300 0.162 0.000 1.083 28 I CB 2.320 40.282 38.000 -0.064 0.000 1.245 28 I HN 0.313 nan 8.210 nan 0.000 0.434 29 P HA 0.270 nan 4.420 nan 0.000 0.275 29 P C -0.279 176.972 177.300 -0.082 0.000 1.228 29 P CA 0.035 63.118 63.100 -0.028 0.000 0.786 29 P CB 1.413 33.085 31.700 -0.046 0.000 0.927 30 G N 0.471 109.200 108.800 -0.119 0.000 2.694 30 G HA2 0.677 4.637 3.960 -0.000 0.000 0.290 30 G HA3 0.677 4.637 3.960 -0.000 0.000 0.290 30 G C -1.251 173.539 174.900 -0.183 0.000 1.386 30 G CA -0.657 44.308 45.100 -0.226 0.000 0.872 30 G HN 0.572 nan 8.290 nan 0.000 0.475 31 T N -2.127 112.283 114.554 -0.240 0.000 2.841 31 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 31 T C -0.485 174.251 174.700 0.060 0.000 1.000 31 T CA -0.729 61.331 62.100 -0.066 0.000 0.977 31 T CB 1.686 70.522 68.868 -0.054 0.000 0.979 31 T HN 0.673 nan 8.240 nan 0.000 0.446 32 H N 2.272 121.389 119.070 0.077 0.000 2.548 32 H HA 0.146 4.702 4.556 -0.000 0.000 0.331 32 H C -0.288 175.114 175.328 0.123 0.000 1.093 32 H CA 0.151 56.303 56.048 0.175 0.000 1.367 32 H CB 0.520 30.439 29.762 0.261 0.000 1.455 32 H HN 0.820 nan 8.280 nan 0.000 0.519 33 D N 3.505 123.629 120.400 -0.459 0.000 2.686 33 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 33 D C 1.165 177.411 176.300 -0.090 0.000 1.160 33 D CA 1.116 54.915 54.000 -0.336 0.000 0.645 33 D CB -0.805 39.681 40.800 -0.523 0.000 1.039 33 D HN 0.626 nan 8.370 nan 0.000 0.423 34 S N -0.758 114.986 115.700 0.072 0.000 2.392 34 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 34 S C 2.007 176.791 174.600 0.306 0.000 1.041 34 S CA 1.278 59.648 58.200 0.283 0.000 1.026 34 S CB -0.008 63.532 63.200 0.567 0.000 0.845 34 S HN 0.575 nan 8.310 nan 0.000 0.465 35 G N 1.331 110.251 108.800 0.200 0.000 3.124 35 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 35 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 35 G C 1.043 175.661 174.900 -0.469 0.000 1.181 35 G CA 0.665 45.717 45.100 -0.080 0.000 0.803 35 G HN 0.622 nan 8.290 nan 0.000 0.529 36 T N -1.328 113.045 114.554 -0.302 0.000 3.129 36 T HA 0.036 4.386 4.350 -0.000 0.000 0.251 36 T C 1.871 176.356 174.700 -0.358 0.000 1.117 36 T CA 0.160 62.062 62.100 -0.329 0.000 1.034 36 T CB -0.569 68.159 68.868 -0.232 0.000 0.968 36 T HN 0.350 nan 8.240 nan 0.000 0.526 37 F N 1.504 121.303 119.950 -0.251 0.000 2.408 37 F HA 0.317 4.844 4.527 -0.000 0.000 0.300 37 F C 1.769 177.424 175.800 -0.241 0.000 1.090 37 F CA 0.053 57.892 58.000 -0.269 0.000 1.427 37 F CB -0.613 38.206 39.000 -0.302 0.000 1.070 37 F HN 0.086 nan 8.300 nan 0.000 0.549 38 K N 0.904 121.023 120.400 -0.467 0.000 2.426 38 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 38 K C 0.400 176.835 176.600 -0.275 0.000 1.028 38 K CA -0.118 55.996 56.287 -0.288 0.000 1.047 38 K CB -0.008 32.290 32.500 -0.337 0.000 0.821 38 K HN 0.291 nan 8.250 nan 0.000 0.513 39 L N 1.927 122.987 121.223 -0.272 0.000 2.584 39 L HA -0.082 4.258 4.340 -0.000 0.000 0.272 39 L C 1.162 177.921 176.870 -0.185 0.000 1.195 39 L CA 0.573 55.275 54.840 -0.229 0.000 0.920 39 L CB 0.361 42.310 42.059 -0.183 0.000 1.173 39 L HN 0.232 nan 8.230 nan 0.000 0.489 40 Q N 1.445 121.132 119.800 -0.188 0.000 2.280 40 Q HA 0.110 4.450 4.340 -0.000 0.000 0.244 40 Q C -0.222 175.706 176.000 -0.119 0.000 0.847 40 Q CA -0.151 55.563 55.803 -0.149 0.000 0.945 40 Q CB 0.692 29.339 28.738 -0.152 0.000 1.115 40 Q HN 0.677 nan 8.270 nan 0.000 0.513 41 N N 3.461 122.091 118.700 -0.117 0.000 2.442 41 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 41 N C -1.844 173.633 175.510 -0.055 0.000 1.138 41 N CA -0.899 52.103 53.050 -0.080 0.000 0.956 41 N CB 0.758 39.200 38.487 -0.075 0.000 1.067 41 N HN 0.004 nan 8.380 nan 0.000 0.474 42 P HA -0.287 nan 4.420 nan 0.000 0.219 42 P C 1.093 178.388 177.300 -0.009 0.000 1.161 42 P CA 1.472 64.547 63.100 -0.042 0.000 0.909 42 P CB 0.336 32.012 31.700 -0.040 0.000 0.793 43 I N -0.530 120.053 120.570 0.023 0.000 2.252 43 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 43 I C 2.693 178.905 176.117 0.158 0.000 1.102 43 I CA 1.517 62.878 61.300 0.102 0.000 1.385 43 I CB -0.365 37.689 38.000 0.091 0.000 1.064 43 I HN -0.060 nan 8.210 nan 0.000 0.414 44 K N 0.305 120.748 120.400 0.071 0.000 2.057 44 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 44 K C 2.107 178.748 176.600 0.068 0.000 1.049 44 K CA 1.303 57.633 56.287 0.071 0.000 0.931 44 K CB -0.193 32.301 32.500 -0.010 0.000 0.714 44 K HN 0.385 nan 8.250 nan 0.000 0.440 45 Q N 0.471 120.276 119.800 0.008 0.000 2.112 45 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 45 Q C 2.212 178.220 176.000 0.012 0.000 0.987 45 Q CA 1.647 57.442 55.803 -0.014 0.000 0.858 45 Q CB -0.238 28.470 28.738 -0.050 0.000 0.905 45 Q HN 0.117 nan 8.270 nan 0.000 0.420 46 V N -0.623 119.292 119.914 0.001 0.000 2.261 46 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 46 V C 1.610 177.638 176.094 -0.110 0.000 1.047 46 V CA 1.968 64.213 62.300 -0.092 0.000 1.015 46 V CB -0.620 31.102 31.823 -0.170 0.000 0.642 46 V HN 0.477 nan 8.190 nan 0.000 0.446 47 W N -0.045 121.253 121.300 -0.004 0.000 2.584 47 W HA 0.211 4.871 4.660 -0.000 0.000 0.264 47 W C 2.149 178.671 176.519 0.005 0.000 1.264 47 W CA 1.044 58.409 57.345 0.033 0.000 1.306 47 W CB -0.156 29.333 29.460 0.049 0.000 1.110 47 W HN 0.327 nan 8.180 nan 0.000 0.606 48 G N -2.010 106.849 108.800 0.098 0.000 2.799 48 G HA2 0.101 4.061 3.960 -0.000 0.000 0.201 48 G HA3 0.101 4.061 3.960 -0.000 0.000 0.201 48 G C 0.170 174.896 174.900 -0.289 0.000 1.142 48 G CA -0.451 44.487 45.100 -0.270 0.000 0.910 48 G HN -0.045 nan 8.290 nan 0.000 0.710 49 M N 2.926 122.465 119.600 -0.101 0.000 2.238 49 M HA 0.322 4.802 4.480 -0.000 0.000 0.350 49 M C 1.357 177.622 176.300 -0.058 0.000 1.321 49 M CA 0.862 56.106 55.300 -0.092 0.000 1.097 49 M CB 1.085 33.667 32.600 -0.030 0.000 1.713 49 M HN 0.104 nan 8.290 nan 0.000 0.455 50 T N 0.569 114.965 114.554 -0.262 0.000 3.016 50 T HA 0.338 4.688 4.350 -0.000 0.000 0.271 50 T C 0.077 174.230 174.700 -0.912 0.000 0.968 50 T CA -0.401 61.439 62.100 -0.434 0.000 0.891 50 T CB 0.482 69.291 68.868 -0.097 0.000 1.149 50 T HN 0.631 nan 8.240 nan 0.000 0.524 51 Q N 0.360 119.777 119.800 -0.638 0.000 2.416 51 Q HA 0.500 4.840 4.340 -0.000 0.000 0.281 51 Q C -0.293 175.535 176.000 -0.287 0.000 1.067 51 Q CA -0.407 55.143 55.803 -0.421 0.000 0.809 51 Q CB 2.630 31.309 28.738 -0.098 0.000 1.418 51 Q HN 0.339 nan 8.270 nan 0.000 0.411 52 E N 0.104 120.167 120.200 -0.228 0.000 2.413 52 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 52 E C -0.414 175.777 176.600 -0.682 0.000 0.957 52 E CA 0.420 56.569 56.400 -0.420 0.000 0.950 52 E CB 0.733 30.060 29.700 -0.622 0.000 0.957 52 E HN 0.391 nan 8.360 nan 0.000 0.497 53 Y N 1.048 121.121 120.300 -0.379 0.000 2.621 53 Y HA 0.208 4.758 4.550 -0.000 0.000 0.334 53 Y C 0.306 175.767 175.900 -0.731 0.000 1.074 53 Y CA -1.698 56.042 58.100 -0.600 0.000 1.149 53 Y CB 0.675 38.402 38.460 -1.222 0.000 1.302 53 Y HN -0.105 nan 8.280 nan 0.000 0.501 54 D N -0.784 119.182 120.400 -0.723 0.000 2.433 54 D HA 0.049 4.689 4.640 -0.000 0.000 0.255 54 D C 0.537 176.476 176.300 -0.602 0.000 1.226 54 D CA -0.273 52.863 54.000 -1.440 0.000 1.015 54 D CB 0.328 40.493 40.800 -1.059 0.000 1.091 54 D HN 0.331 nan 8.370 nan 0.000 0.527 55 F N -0.963 118.761 119.950 -0.377 0.000 2.120 55 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 55 F C 2.517 178.298 175.800 -0.033 0.000 1.095 55 F CA 1.337 59.325 58.000 -0.021 0.000 1.249 55 F CB -0.797 38.214 39.000 0.019 0.000 0.995 55 F HN 0.297 nan 8.300 nan 0.000 0.480 56 R N -0.459 120.124 120.500 0.140 0.000 2.090 56 R HA -0.181 4.159 4.340 -0.000 0.000 0.228 56 R C 2.131 178.518 176.300 0.145 0.000 1.110 56 R CA 1.249 57.416 56.100 0.111 0.000 0.973 56 R CB -1.385 28.987 30.300 0.121 0.000 0.869 56 R HN 0.373 nan 8.270 nan 0.000 0.440 57 Y N 1.082 121.385 120.300 0.005 0.000 2.181 57 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 57 Y C 1.859 177.775 175.900 0.027 0.000 1.146 57 Y CA 2.082 60.188 58.100 0.010 0.000 1.164 57 Y CB -0.125 38.268 38.460 -0.111 0.000 0.982 57 Y HN 0.206 nan 8.280 nan 0.000 0.515 58 Q N -0.354 119.628 119.800 0.303 0.000 2.084 58 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 58 Q C 2.171 178.253 176.000 0.136 0.000 0.978 58 Q CA 2.229 58.173 55.803 0.235 0.000 0.844 58 Q CB -0.260 28.710 28.738 0.387 0.000 0.898 58 Q HN 0.567 nan 8.270 nan 0.000 0.426 59 M N 0.235 119.891 119.600 0.094 0.000 2.419 59 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 59 M C 0.785 176.980 176.300 -0.175 0.000 1.082 59 M CA 0.768 55.938 55.300 -0.217 0.000 1.119 59 M CB 0.155 32.193 32.600 -0.937 0.000 1.398 59 M HN -0.019 nan 8.290 nan 0.000 0.453 60 D N -0.560 119.854 120.400 0.024 0.000 2.347 60 D HA -0.049 4.591 4.640 -0.000 0.000 0.213 60 D C 0.830 177.183 176.300 0.089 0.000 0.985 60 D CA 1.022 55.124 54.000 0.170 0.000 0.879 60 D CB -0.060 40.822 40.800 0.136 0.000 0.919 60 D HN 0.411 nan 8.370 nan 0.000 0.526 61 H N -1.216 117.786 119.070 -0.114 0.000 2.505 61 H HA 0.348 4.904 4.556 -0.000 0.000 0.289 61 H C 1.506 176.576 175.328 -0.429 0.000 1.052 61 H CA 0.416 56.263 56.048 -0.335 0.000 1.156 61 H CB 0.571 29.851 29.762 -0.803 0.000 1.507 61 H HN 0.107 nan 8.280 nan 0.000 0.548 62 G N -0.091 108.741 108.800 0.052 0.000 2.199 62 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 62 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 62 G C 0.646 175.702 174.900 0.260 0.000 0.982 62 G CA 0.056 45.300 45.100 0.240 0.000 0.632 62 G HN 0.676 nan 8.290 nan 0.000 0.529 63 A N 0.144 122.975 122.820 0.018 0.000 2.488 63 A HA 0.674 4.994 4.320 -0.000 0.000 0.249 63 A C 1.328 178.916 177.584 0.008 0.000 1.083 63 A CA 0.538 52.536 52.037 -0.066 0.000 0.768 63 A CB 0.281 19.142 19.000 -0.231 0.000 1.017 63 A HN 0.290 nan 8.150 nan 0.000 0.496 64 R N 1.531 122.029 120.500 -0.003 0.000 2.446 64 R HA 0.295 4.634 4.340 -0.000 0.000 0.254 64 R C -0.490 175.805 176.300 -0.008 0.000 0.918 64 R CA 0.380 56.528 56.100 0.081 0.000 1.069 64 R CB 0.111 30.459 30.300 0.080 0.000 1.194 64 R HN 0.735 nan 8.270 nan 0.000 0.534 65 I N 1.225 121.623 120.570 -0.286 0.000 2.406 65 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 65 I C -0.891 174.920 176.117 -0.509 0.000 0.999 65 I CA -0.720 60.437 61.300 -0.240 0.000 1.124 65 I CB 1.340 39.204 38.000 -0.226 0.000 1.289 65 I HN -0.268 nan 8.210 nan 0.000 0.441 66 F N 3.411 123.370 119.950 0.015 0.000 2.482 66 F HA 0.282 4.809 4.527 -0.000 0.000 0.331 66 F C 0.146 175.899 175.800 -0.079 0.000 1.115 66 F CA -0.843 57.129 58.000 -0.048 0.000 0.955 66 F CB 1.415 40.293 39.000 -0.203 0.000 1.136 66 F HN 0.360 nan 8.300 nan 0.000 0.452 67 D N 4.136 124.577 120.400 0.068 0.000 2.479 67 D HA 0.272 4.912 4.640 -0.000 0.000 0.218 67 D C -0.806 175.492 176.300 -0.003 0.000 1.131 67 D CA -0.182 53.859 54.000 0.067 0.000 0.916 67 D CB 0.230 41.126 40.800 0.159 0.000 1.022 67 D HN 0.162 nan 8.370 nan 0.000 0.515 68 I N 4.201 124.723 120.570 -0.081 0.000 2.315 68 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 68 I C 0.278 176.347 176.117 -0.080 0.000 1.006 68 I CA -0.668 60.556 61.300 -0.125 0.000 1.265 68 I CB 0.890 38.718 38.000 -0.288 0.000 1.387 68 I HN 0.219 nan 8.210 nan 0.000 0.475 69 R N 5.072 125.549 120.500 -0.039 0.000 2.337 69 R HA 0.602 4.942 4.340 -0.000 0.000 0.319 69 R C 0.107 176.422 176.300 0.025 0.000 0.954 69 R CA -0.470 55.608 56.100 -0.036 0.000 0.840 69 R CB 1.724 32.009 30.300 -0.025 0.000 1.164 69 R HN 0.798 nan 8.270 nan 0.000 0.472 70 G N 1.205 110.023 108.800 0.031 0.000 2.597 70 G HA2 0.647 4.607 3.960 -0.000 0.000 0.317 70 G HA3 0.647 4.607 3.960 -0.000 0.000 0.317 70 G C -0.820 174.166 174.900 0.143 0.000 1.230 70 G CA -0.454 44.732 45.100 0.145 0.000 0.996 70 G HN 0.282 nan 8.290 nan 0.000 0.490 71 R N 0.440 121.052 120.500 0.187 0.000 2.548 71 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 71 R C -1.495 174.882 176.300 0.129 0.000 1.061 71 R CA -0.713 55.435 56.100 0.081 0.000 0.915 71 R CB 1.887 32.030 30.300 -0.262 0.000 1.210 71 R HN 0.488 nan 8.270 nan 0.000 0.442 72 L N 4.785 126.113 121.223 0.174 0.000 2.361 72 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 72 L C 0.523 177.415 176.870 0.037 0.000 1.113 72 L CA 0.280 55.176 54.840 0.093 0.000 0.849 72 L CB 1.137 43.267 42.059 0.119 0.000 1.155 72 L HN 0.823 nan 8.230 nan 0.000 0.452 73 T N -0.237 114.330 114.554 0.022 0.000 2.884 73 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 73 T C 0.806 175.506 174.700 0.000 0.000 0.976 73 T CA -0.808 61.290 62.100 -0.003 0.000 0.956 73 T CB 1.169 70.023 68.868 -0.023 0.000 1.113 73 T HN 0.510 nan 8.240 nan 0.000 0.554 74 D N 0.409 120.803 120.400 -0.011 0.000 2.144 74 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 74 D C 1.354 177.652 176.300 -0.003 0.000 0.978 74 D CA 1.068 55.063 54.000 -0.008 0.000 0.833 74 D CB -0.218 40.574 40.800 -0.014 0.000 0.961 74 D HN 0.587 nan 8.370 nan 0.000 0.470 75 D N 1.118 121.516 120.400 -0.002 0.000 2.392 75 D HA -0.082 4.558 4.640 -0.000 0.000 0.228 75 D C 0.189 176.502 176.300 0.021 0.000 1.003 75 D CA 0.260 54.264 54.000 0.007 0.000 0.917 75 D CB -0.188 40.616 40.800 0.007 0.000 0.890 75 D HN 0.216 nan 8.370 nan 0.000 0.532 76 N N 0.769 119.482 118.700 0.022 0.000 2.754 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 76 N C -0.155 175.396 175.510 0.068 0.000 1.093 76 N CA 1.149 54.217 53.050 0.031 0.000 0.699 76 N CB -1.758 36.739 38.487 0.015 0.000 1.016 76 N HN 0.376 nan 8.380 nan 0.000 0.552 77 T N -2.428 112.181 114.554 0.092 0.000 2.930 77 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 77 T C 0.290 175.065 174.700 0.125 0.000 1.052 77 T CA -0.787 61.420 62.100 0.179 0.000 1.017 77 T CB 2.397 71.383 68.868 0.197 0.000 1.137 77 T HN 0.129 nan 8.240 nan 0.000 0.511 78 I N 2.232 122.874 120.570 0.119 0.000 2.339 78 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 78 I C 0.158 176.312 176.117 0.061 0.000 0.994 78 I CA -0.981 60.310 61.300 -0.014 0.000 1.191 78 I CB 1.574 39.402 38.000 -0.287 0.000 1.343 78 I HN 0.691 nan 8.210 nan 0.000 0.458 79 V N 5.214 125.210 119.914 0.138 0.000 3.096 79 V HA 0.610 4.730 4.120 -0.000 0.000 0.319 79 V C -0.317 175.946 176.094 0.281 0.000 1.103 79 V CA -0.974 61.476 62.300 0.250 0.000 1.016 79 V CB 1.865 33.907 31.823 0.364 0.000 1.090 79 V HN 0.457 nan 8.190 nan 0.000 0.449 80 L N 2.010 123.409 121.223 0.293 0.000 2.325 80 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 80 L C -0.070 176.961 176.870 0.269 0.000 1.054 80 L CA -0.374 54.597 54.840 0.218 0.000 0.804 80 L CB 0.859 42.992 42.059 0.123 0.000 1.200 80 L HN 0.754 nan 8.230 nan 0.000 0.436 81 H N 0.367 119.469 119.070 0.053 0.000 2.928 81 H HA 0.292 4.848 4.556 -0.000 0.000 0.371 81 H C -1.417 173.917 175.328 0.011 0.000 1.186 81 H CA -0.730 55.334 56.048 0.026 0.000 1.134 81 H CB 2.949 32.713 29.762 0.004 0.000 1.824 81 H HN 0.569 nan 8.280 nan 0.000 0.554 82 H N 0.948 119.999 119.070 -0.031 0.000 2.791 82 H HA 0.329 4.885 4.556 -0.000 0.000 0.272 82 H C 0.631 175.945 175.328 -0.024 0.000 1.188 82 H CA 0.672 56.698 56.048 -0.037 0.000 1.436 82 H CB -0.109 29.616 29.762 -0.062 0.000 1.467 82 H HN 1.074 nan 8.280 nan 0.000 0.500 83 G N 5.208 113.795 108.800 -0.355 0.000 2.561 83 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.289 83 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.289 83 G C -1.327 173.422 174.900 -0.251 0.000 1.169 83 G CA 0.039 44.982 45.100 -0.263 0.000 0.980 83 G HN 0.594 nan 8.290 nan 0.000 0.550 84 P HA 0.166 nan 4.420 nan 0.000 0.236 84 P C 0.921 177.983 177.300 -0.397 0.000 1.177 84 P CA 1.080 63.686 63.100 -0.823 0.000 0.773 84 P CB -0.228 31.225 31.700 -0.411 0.000 0.878 85 L N -2.037 119.019 121.223 -0.278 0.000 2.276 85 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 85 L C 0.051 176.512 176.870 -0.682 0.000 1.061 85 L CA -1.459 53.192 54.840 -0.315 0.000 0.807 85 L CB 0.158 42.139 42.059 -0.131 0.000 1.177 85 L HN -0.263 nan 8.230 nan 0.000 0.429 86 Y N 4.142 123.916 120.300 -0.876 0.000 2.442 86 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 86 Y C 0.326 176.090 175.900 -0.226 0.000 1.129 86 Y CA -0.663 56.956 58.100 -0.802 0.000 1.365 86 Y CB 1.036 39.276 38.460 -0.368 0.000 1.233 86 Y HN 0.745 nan 8.280 nan 0.000 0.529 87 L N 7.073 127.964 121.223 -0.553 0.000 2.628 87 L HA 0.070 4.410 4.340 -0.000 0.000 0.229 87 L C -0.377 176.216 176.870 -0.462 0.000 1.137 87 L CA -0.090 54.495 54.840 -0.424 0.000 0.909 87 L CB -0.519 41.361 42.059 -0.299 0.000 1.137 87 L HN 0.792 nan 8.230 nan 0.000 0.470 88 Y N -1.496 117.952 120.300 -1.420 0.000 3.589 88 Y HA -0.216 4.333 4.550 -0.000 0.000 0.218 88 Y C -0.259 175.402 175.900 -0.398 0.000 1.234 88 Y CA -0.006 57.577 58.100 -0.861 0.000 1.576 88 Y CB -2.013 36.179 38.460 -0.447 0.000 1.487 88 Y HN 0.005 nan 8.280 nan 0.000 0.616 89 V N -0.791 118.989 119.914 -0.224 0.000 2.888 89 V HA 0.746 4.865 4.120 -0.000 0.000 0.309 89 V C 0.106 176.296 176.094 0.159 0.000 1.114 89 V CA -0.463 61.845 62.300 0.013 0.000 0.940 89 V CB 2.573 34.352 31.823 -0.074 0.000 1.021 89 V HN 0.291 nan 8.190 nan 0.000 0.426 90 T N 0.569 115.275 114.554 0.254 0.000 2.927 90 T HA 0.558 4.908 4.350 -0.000 0.000 0.286 90 T C 0.915 175.767 174.700 0.253 0.000 1.040 90 T CA -0.603 61.656 62.100 0.264 0.000 1.010 90 T CB 1.618 70.658 68.868 0.287 0.000 1.177 90 T HN 0.433 nan 8.240 nan 0.000 0.546 91 L N -0.136 121.181 121.223 0.157 0.000 2.027 91 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 91 L C 2.594 179.578 176.870 0.192 0.000 1.074 91 L CA 1.735 56.624 54.840 0.082 0.000 0.745 91 L CB -0.685 41.239 42.059 -0.225 0.000 0.898 91 L HN 0.870 nan 8.230 nan 0.000 0.433 92 H N -0.582 118.692 119.070 0.341 0.000 2.353 92 H HA -0.271 4.285 4.556 -0.000 0.000 0.298 92 H C 2.199 177.647 175.328 0.200 0.000 1.103 92 H CA 1.944 58.175 56.048 0.305 0.000 1.293 92 H CB 0.174 30.092 29.762 0.259 0.000 1.372 92 H HN 0.389 nan 8.280 nan 0.000 0.501 93 E N 0.017 120.424 120.200 0.346 0.000 2.118 93 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 93 E C 1.798 178.539 176.600 0.236 0.000 0.992 93 E CA 1.178 57.758 56.400 0.300 0.000 0.804 93 E CB -0.116 29.796 29.700 0.354 0.000 0.741 93 E HN 0.441 nan 8.360 nan 0.000 0.458 94 F N 0.991 120.969 119.950 0.046 0.000 2.128 94 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 94 F C 1.911 177.566 175.800 -0.243 0.000 1.100 94 F CA 1.257 59.033 58.000 -0.374 0.000 1.260 94 F CB -0.247 38.401 39.000 -0.585 0.000 1.009 94 F HN -0.023 nan 8.300 nan 0.000 0.476 95 I N 0.715 121.141 120.570 -0.241 0.000 2.264 95 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 95 I C 2.021 177.983 176.117 -0.259 0.000 1.111 95 I CA 1.278 62.431 61.300 -0.245 0.000 1.382 95 I CB -0.627 37.450 38.000 0.130 0.000 1.060 95 I HN 0.237 nan 8.210 nan 0.000 0.418 96 N N 0.370 119.000 118.700 -0.117 0.000 2.216 96 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 96 N C 1.752 177.191 175.510 -0.117 0.000 1.017 96 N CA 0.995 54.002 53.050 -0.070 0.000 0.861 96 N CB -0.106 38.395 38.487 0.024 0.000 0.986 96 N HN 0.376 nan 8.380 nan 0.000 0.428 97 E N 1.264 121.354 120.200 -0.183 0.000 2.047 97 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 97 E C 1.931 178.383 176.600 -0.247 0.000 0.987 97 E CA 0.616 56.925 56.400 -0.151 0.000 0.799 97 E CB -0.271 29.377 29.700 -0.087 0.000 0.752 97 E HN 0.277 nan 8.360 nan 0.000 0.449 98 A N 1.687 124.181 122.820 -0.544 0.000 1.933 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 98 A C 2.097 179.571 177.584 -0.184 0.000 1.175 98 A CA 1.572 53.339 52.037 -0.451 0.000 0.628 98 A CB -0.326 18.231 19.000 -0.738 0.000 0.814 98 A HN 0.103 nan 8.150 nan 0.000 0.444 99 K N -1.121 119.163 120.400 -0.193 0.000 2.025 99 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 99 K C 2.392 178.949 176.600 -0.070 0.000 1.049 99 K CA 1.618 57.832 56.287 -0.122 0.000 0.933 99 K CB -0.164 32.269 32.500 -0.112 0.000 0.714 99 K HN 0.363 nan 8.250 nan 0.000 0.438 100 Q N 0.135 119.906 119.800 -0.048 0.000 2.050 100 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 100 Q C 1.778 177.775 176.000 -0.006 0.000 0.980 100 Q CA 1.528 57.319 55.803 -0.020 0.000 0.840 100 Q CB -0.396 28.346 28.738 0.006 0.000 0.898 100 Q HN 0.272 nan 8.270 nan 0.000 0.424 101 F N 0.056 119.950 119.950 -0.094 0.000 2.126 101 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 101 F C 1.501 177.258 175.800 -0.071 0.000 1.096 101 F CA 1.221 59.178 58.000 -0.071 0.000 1.255 101 F CB -0.056 38.900 39.000 -0.074 0.000 0.997 101 F HN 0.042 nan 8.300 nan 0.000 0.479 102 L N -0.044 121.155 121.223 -0.039 0.000 2.376 102 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 102 L C 2.493 179.262 176.870 -0.167 0.000 1.133 102 L CA 0.814 55.585 54.840 -0.114 0.000 0.816 102 L CB -0.573 41.467 42.059 -0.031 0.000 0.933 102 L HN 0.103 nan 8.230 nan 0.000 0.449 103 K N 0.190 120.501 120.400 -0.149 0.000 2.044 103 K HA -0.128 4.191 4.320 -0.000 0.000 0.204 103 K C 1.362 177.866 176.600 -0.160 0.000 1.049 103 K CA 1.266 57.477 56.287 -0.127 0.000 0.945 103 K CB 0.116 32.562 32.500 -0.091 0.000 0.724 103 K HN 0.215 nan 8.250 nan 0.000 0.440 104 D N 0.804 121.080 120.400 -0.206 0.000 2.219 104 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 104 D C 0.124 176.248 176.300 -0.294 0.000 0.970 104 D CA 0.886 54.754 54.000 -0.220 0.000 0.851 104 D CB 0.068 40.737 40.800 -0.219 0.000 0.943 104 D HN 0.167 nan 8.370 nan 0.000 0.488 105 N N 0.686 119.121 118.700 -0.441 0.000 2.752 105 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 105 N C -2.192 173.128 175.510 -0.316 0.000 1.562 105 N CA -0.858 51.932 53.050 -0.433 0.000 0.788 105 N CB 2.073 40.121 38.487 -0.731 0.000 1.192 105 N HN 0.042 nan 8.380 nan 0.000 0.503 106 P HA -0.103 nan 4.420 nan 0.000 0.231 106 P C 1.125 178.364 177.300 -0.101 0.000 1.158 106 P CA 0.925 63.946 63.100 -0.131 0.000 0.763 106 P CB 0.282 31.921 31.700 -0.103 0.000 0.805 107 S N -2.101 113.532 115.700 -0.112 0.000 2.446 107 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 107 S C 0.998 175.538 174.600 -0.100 0.000 1.016 107 S CA 0.154 58.301 58.200 -0.089 0.000 0.943 107 S CB -0.427 62.724 63.200 -0.081 0.000 0.786 107 S HN 0.079 nan 8.310 nan 0.000 0.508 108 E N 1.284 121.421 120.200 -0.105 0.000 2.312 108 E HA 0.530 4.880 4.350 -0.000 0.000 0.259 108 E C -0.302 176.284 176.600 -0.023 0.000 1.122 108 E CA -0.104 56.251 56.400 -0.076 0.000 0.922 108 E CB 0.916 30.655 29.700 0.064 0.000 1.109 108 E HN 0.200 nan 8.360 nan 0.000 0.442 109 T N -0.025 114.522 114.554 -0.012 0.000 2.896 109 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 109 T C -1.160 173.586 174.700 0.078 0.000 1.108 109 T CA -0.719 61.399 62.100 0.030 0.000 1.004 109 T CB 0.715 69.595 68.868 0.020 0.000 1.159 109 T HN 0.206 nan 8.240 nan 0.000 0.499 110 I N 4.102 124.744 120.570 0.119 0.000 2.466 110 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 110 I C -0.408 175.840 176.117 0.219 0.000 1.026 110 I CA -0.800 60.618 61.300 0.196 0.000 1.078 110 I CB 1.836 39.947 38.000 0.185 0.000 1.249 110 I HN 0.661 nan 8.210 nan 0.000 0.429 111 I N 6.408 127.106 120.570 0.212 0.000 2.321 111 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 111 I C 0.043 176.334 176.117 0.290 0.000 0.998 111 I CA -0.271 61.150 61.300 0.202 0.000 1.227 111 I CB 1.509 39.512 38.000 0.004 0.000 1.368 111 I HN 0.445 nan 8.210 nan 0.000 0.466 112 M N 6.607 126.406 119.600 0.333 0.000 2.114 112 M HA 0.323 4.802 4.480 -0.000 0.000 0.332 112 M C -0.552 175.870 176.300 0.203 0.000 1.014 112 M CA -0.246 55.224 55.300 0.282 0.000 0.956 112 M CB 1.523 34.350 32.600 0.378 0.000 1.551 112 M HN 0.573 nan 8.290 nan 0.000 0.427 113 S N 5.761 121.537 115.700 0.127 0.000 2.499 113 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 113 S C -1.022 173.576 174.600 -0.003 0.000 1.219 113 S CA -0.726 57.531 58.200 0.093 0.000 1.062 113 S CB 0.744 64.015 63.200 0.117 0.000 0.978 113 S HN 0.843 nan 8.310 nan 0.000 0.489 114 L N 4.611 125.818 121.223 -0.027 0.000 2.381 114 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 114 L C -0.717 176.137 176.870 -0.026 0.000 0.988 114 L CA -0.572 54.223 54.840 -0.075 0.000 0.824 114 L CB 1.802 43.728 42.059 -0.223 0.000 1.263 114 L HN 0.768 nan 8.230 nan 0.000 0.410 115 K N 3.991 124.328 120.400 -0.104 0.000 2.422 115 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 115 K C -0.945 175.445 176.600 -0.350 0.000 0.933 115 K CA -0.805 55.361 56.287 -0.202 0.000 0.798 115 K CB 2.083 34.433 32.500 -0.251 0.000 1.238 115 K HN 0.445 nan 8.250 nan 0.000 0.428 116 K N 3.107 123.137 120.400 -0.618 0.000 2.292 116 K HA 0.003 4.323 4.320 -0.000 0.000 0.290 116 K C 0.203 176.529 176.600 -0.457 0.000 1.083 116 K CA 0.114 55.825 56.287 -0.959 0.000 0.918 116 K CB 0.922 32.690 32.500 -1.221 0.000 1.089 116 K HN 0.589 nan 8.250 nan 0.000 0.473 117 E N 3.884 123.909 120.200 -0.292 0.000 2.385 117 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 117 E C -1.090 175.499 176.600 -0.019 0.000 1.013 117 E CA 0.751 57.068 56.400 -0.138 0.000 0.866 117 E CB 0.130 29.800 29.700 -0.050 0.000 0.832 117 E HN 0.585 nan 8.360 nan 0.000 0.500 118 Y N -1.047 119.096 120.300 -0.262 0.000 2.656 118 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 118 Y C -1.320 174.446 175.900 -0.224 0.000 1.179 118 Y CA -1.478 56.485 58.100 -0.229 0.000 1.050 118 Y CB 1.195 39.490 38.460 -0.275 0.000 1.308 118 Y HN -0.246 nan 8.280 nan 0.000 0.456 119 E N 1.878 121.686 120.200 -0.654 0.000 2.354 119 E HA 0.184 4.533 4.350 -0.000 0.000 0.269 119 E C -1.116 175.349 176.600 -0.226 0.000 1.036 119 E CA -0.062 56.093 56.400 -0.408 0.000 0.876 119 E CB 0.367 29.805 29.700 -0.436 0.000 1.009 119 E HN 0.381 nan 8.360 nan 0.000 0.416 120 D N 3.287 123.616 120.400 -0.118 0.000 2.525 120 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 120 D C 0.332 176.607 176.300 -0.042 0.000 1.137 120 D CA 0.690 54.668 54.000 -0.037 0.000 0.868 120 D CB 0.268 41.065 40.800 -0.006 0.000 1.180 120 D HN 0.478 nan 8.370 nan 0.000 0.465 121 M N 1.959 121.551 119.600 -0.013 0.000 2.249 121 M HA -0.068 4.411 4.480 -0.000 0.000 0.340 121 M C 1.415 177.707 176.300 -0.015 0.000 1.166 121 M CA -0.228 55.067 55.300 -0.009 0.000 1.115 121 M CB 0.577 33.174 32.600 -0.004 0.000 1.606 121 M HN 0.152 nan 8.290 nan 0.000 0.448 122 K N 1.964 122.355 120.400 -0.016 0.000 2.113 122 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 122 K C 1.646 178.239 176.600 -0.012 0.000 1.047 122 K CA 1.698 57.975 56.287 -0.017 0.000 0.928 122 K CB -0.734 31.757 32.500 -0.015 0.000 0.716 122 K HN 0.928 nan 8.250 nan 0.000 0.446 123 G N -0.386 108.408 108.800 -0.009 0.000 3.181 123 G HA2 0.282 4.242 3.960 -0.000 0.000 0.219 123 G HA3 0.282 4.242 3.960 -0.000 0.000 0.219 123 G C 0.118 175.016 174.900 -0.005 0.000 1.182 123 G CA 0.159 45.255 45.100 -0.007 0.000 0.791 123 G HN 0.376 nan 8.290 nan 0.000 0.537 124 A N 0.110 122.928 122.820 -0.003 0.000 2.445 124 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 124 A C 1.064 178.649 177.584 0.001 0.000 1.075 124 A CA 0.031 52.069 52.037 0.002 0.000 0.777 124 A CB 0.527 19.532 19.000 0.008 0.000 1.013 124 A HN 0.400 nan 8.150 nan 0.000 0.493 125 E N 0.228 120.429 120.200 0.001 0.000 2.122 125 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 125 E C -0.053 176.548 176.600 0.002 0.000 0.977 125 E CA 0.609 57.010 56.400 0.000 0.000 0.820 125 E CB 0.225 29.924 29.700 -0.002 0.000 0.770 125 E HN 0.749 nan 8.360 nan 0.000 0.462 126 D N -0.357 120.045 120.400 0.003 0.000 2.525 126 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 126 D C -0.417 175.891 176.300 0.014 0.000 1.072 126 D CA -0.400 53.603 54.000 0.006 0.000 1.067 126 D CB 1.660 42.459 40.800 -0.001 0.000 1.282 126 D HN -0.024 nan 8.370 nan 0.000 0.587 127 S N -0.253 115.461 115.700 0.022 0.000 2.624 127 S HA 0.106 4.576 4.470 -0.000 0.000 0.263 127 S C 1.302 175.934 174.600 0.053 0.000 1.287 127 S CA -0.553 57.677 58.200 0.049 0.000 0.990 127 S CB 0.584 63.818 63.200 0.057 0.000 0.950 127 S HN 0.483 nan 8.310 nan 0.000 0.561 128 F N 2.068 121.983 119.950 -0.058 0.000 2.102 128 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 128 F C 2.656 178.372 175.800 -0.140 0.000 1.105 128 F CA 2.259 60.198 58.000 -0.101 0.000 1.239 128 F CB -0.872 38.042 39.000 -0.142 0.000 0.991 128 F HN 0.753 nan 8.300 nan 0.000 0.474 129 S N -1.398 114.352 115.700 0.083 0.000 2.383 129 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 129 S C 2.247 176.819 174.600 -0.047 0.000 1.026 129 S CA 1.187 59.348 58.200 -0.065 0.000 0.981 129 S CB -0.993 62.313 63.200 0.176 0.000 0.818 129 S HN 0.427 nan 8.310 nan 0.000 0.472 130 S N 1.390 117.088 115.700 -0.004 0.000 2.368 130 S HA -0.094 4.375 4.470 -0.000 0.000 0.224 130 S C 1.975 176.553 174.600 -0.037 0.000 1.029 130 S CA 1.812 60.011 58.200 -0.002 0.000 0.988 130 S CB -1.140 62.069 63.200 0.015 0.000 0.838 130 S HN 0.733 nan 8.310 nan 0.000 0.462 131 T N 1.654 116.169 114.554 -0.064 0.000 2.708 131 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 131 T C 1.382 176.074 174.700 -0.013 0.000 1.037 131 T CA 1.510 63.583 62.100 -0.044 0.000 1.146 131 T CB -0.585 68.249 68.868 -0.057 0.000 0.865 131 T HN 0.515 nan 8.240 nan 0.000 0.435 132 F N 2.275 122.050 119.950 -0.292 0.000 2.095 132 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 132 F C 2.201 177.969 175.800 -0.053 0.000 1.104 132 F CA 1.442 59.264 58.000 -0.297 0.000 1.232 132 F CB -0.394 38.167 39.000 -0.733 0.000 0.987 132 F HN 0.211 nan 8.300 nan 0.000 0.475 133 E N -0.113 119.891 120.200 -0.327 0.000 2.107 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 133 E C 2.051 178.579 176.600 -0.120 0.000 0.982 133 E CA 1.211 57.462 56.400 -0.248 0.000 0.809 133 E CB -0.129 29.563 29.700 -0.013 0.000 0.756 133 E HN 0.450 nan 8.360 nan 0.000 0.459 134 K N 0.623 120.976 120.400 -0.078 0.000 2.243 134 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 134 K C 1.738 178.292 176.600 -0.077 0.000 1.051 134 K CA 0.680 56.935 56.287 -0.053 0.000 0.970 134 K CB 0.260 32.740 32.500 -0.034 0.000 0.755 134 K HN -0.084 nan 8.250 nan 0.000 0.465 135 K N -1.039 119.306 120.400 -0.091 0.000 2.354 135 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 135 K C 0.584 177.002 176.600 -0.303 0.000 1.038 135 K CA 0.538 56.708 56.287 -0.195 0.000 1.052 135 K CB 0.552 32.895 32.500 -0.261 0.000 0.861 135 K HN 0.098 nan 8.250 nan 0.000 0.535 136 Y N -2.263 117.907 120.300 -0.217 0.000 2.912 136 Y HA 0.084 4.633 4.550 -0.000 0.000 0.250 136 Y C 1.583 177.423 175.900 -0.100 0.000 1.073 136 Y CA -0.689 57.335 58.100 -0.127 0.000 1.275 136 Y CB -0.299 38.078 38.460 -0.139 0.000 1.470 136 Y HN -0.148 nan 8.280 nan 0.000 0.447 137 F N 0.709 120.263 119.950 -0.662 0.000 2.202 137 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 137 F C 2.215 177.960 175.800 -0.091 0.000 1.082 137 F CA 0.941 58.474 58.000 -0.778 0.000 1.313 137 F CB -0.537 37.879 39.000 -0.974 0.000 1.024 137 F HN -0.086 nan 8.300 nan 0.000 0.495 138 V N 0.269 120.129 119.914 -0.089 0.000 2.828 138 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 138 V C 0.812 176.894 176.094 -0.020 0.000 1.101 138 V CA 1.382 63.629 62.300 -0.088 0.000 1.123 138 V CB -0.846 30.944 31.823 -0.055 0.000 0.704 138 V HN 0.224 nan 8.190 nan 0.000 0.493 139 D N -0.143 120.323 120.400 0.109 0.000 2.455 139 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 139 D C -1.594 174.736 176.300 0.049 0.000 1.138 139 D CA -1.510 52.553 54.000 0.105 0.000 0.877 139 D CB 1.666 42.577 40.800 0.185 0.000 1.187 139 D HN 0.175 nan 8.370 nan 0.000 0.451 140 P HA -0.105 nan 4.420 nan 0.000 0.223 140 P C 1.155 178.404 177.300 -0.085 0.000 1.144 140 P CA 0.727 63.797 63.100 -0.050 0.000 0.783 140 P CB -0.003 31.668 31.700 -0.048 0.000 0.771 141 I N -4.887 115.583 120.570 -0.166 0.000 2.614 141 I HA -0.076 4.094 4.170 -0.000 0.000 0.258 141 I C 0.690 176.633 176.117 -0.289 0.000 1.189 141 I CA 0.419 61.563 61.300 -0.260 0.000 1.462 141 I CB -1.830 35.944 38.000 -0.376 0.000 1.092 141 I HN -0.258 nan 8.210 nan 0.000 0.442 142 F N 2.581 122.516 119.950 -0.026 0.000 2.472 142 F HA 0.287 4.814 4.527 -0.000 0.000 0.364 142 F C 0.659 176.412 175.800 -0.079 0.000 1.090 142 F CA -0.703 57.287 58.000 -0.017 0.000 1.188 142 F CB 0.231 39.151 39.000 -0.134 0.000 1.105 142 F HN -0.043 nan 8.300 nan 0.000 0.536 143 L N 5.508 126.856 121.223 0.208 0.000 2.455 143 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 143 L C 0.578 177.524 176.870 0.127 0.000 1.174 143 L CA -0.088 54.826 54.840 0.123 0.000 0.869 143 L CB 0.645 42.782 42.059 0.128 0.000 1.130 143 L HN 0.604 nan 8.230 nan 0.000 0.474 144 K N 2.697 123.125 120.400 0.047 0.000 2.414 144 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 144 K C 0.090 176.737 176.600 0.079 0.000 1.026 144 K CA 0.002 56.319 56.287 0.050 0.000 1.108 144 K CB 0.446 32.924 32.500 -0.038 0.000 0.855 144 K HN 0.474 nan 8.250 nan 0.000 0.517 145 T N 1.791 116.385 114.554 0.067 0.000 2.845 145 T HA 0.234 4.584 4.350 -0.000 0.000 0.288 145 T C 0.348 175.071 174.700 0.037 0.000 0.980 145 T CA -0.129 62.000 62.100 0.049 0.000 1.071 145 T CB 1.521 70.410 68.868 0.035 0.000 0.941 145 T HN 0.107 nan 8.240 nan 0.000 0.487 146 E N 1.191 121.412 120.200 0.035 0.000 3.362 146 E HA 0.680 5.030 4.350 -0.000 0.000 0.253 146 E C 0.798 177.405 176.600 0.012 0.000 0.962 146 E CA -0.749 55.660 56.400 0.014 0.000 1.399 146 E CB 0.595 30.325 29.700 0.051 0.000 1.668 146 E HN 0.848 nan 8.360 nan 0.000 0.563 147 G N 1.230 110.052 108.800 0.037 0.000 2.642 147 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.231 147 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.231 147 G C -0.438 174.512 174.900 0.083 0.000 1.338 147 G CA -0.050 45.085 45.100 0.059 0.000 0.883 147 G HN 0.584 nan 8.290 nan 0.000 0.570 148 N N 0.539 119.302 118.700 0.105 0.000 2.807 148 N HA 0.315 5.055 4.740 -0.000 0.000 0.259 148 N C 0.732 176.331 175.510 0.148 0.000 1.149 148 N CA -0.518 52.629 53.050 0.162 0.000 1.042 148 N CB -0.329 38.239 38.487 0.135 0.000 1.367 148 N HN 0.472 nan 8.380 nan 0.000 0.516 149 I N 2.139 122.783 120.570 0.123 0.000 2.996 149 I HA -0.200 3.969 4.170 -0.000 0.000 0.310 149 I C 0.725 176.936 176.117 0.157 0.000 1.225 149 I CA 0.746 62.104 61.300 0.096 0.000 1.442 149 I CB 0.133 38.138 38.000 0.008 0.000 1.334 149 I HN 0.258 nan 8.210 nan 0.000 0.550 150 K N 4.415 124.883 120.400 0.114 0.000 2.098 150 K HA 0.256 4.576 4.320 -0.000 0.000 0.261 150 K C 0.511 177.174 176.600 0.105 0.000 0.987 150 K CA -0.607 55.749 56.287 0.114 0.000 0.916 150 K CB 1.126 33.677 32.500 0.085 0.000 1.039 150 K HN 0.413 nan 8.250 nan 0.000 0.455 151 L N 2.141 123.427 121.223 0.104 0.000 2.083 151 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 151 L C 1.607 178.506 176.870 0.048 0.000 1.083 151 L CA 2.377 57.263 54.840 0.077 0.000 0.752 151 L CB -0.922 41.179 42.059 0.070 0.000 0.899 151 L HN 0.861 nan 8.230 nan 0.000 0.433 152 G N -1.091 107.737 108.800 0.047 0.000 2.442 152 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 152 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 152 G C 1.229 176.145 174.900 0.026 0.000 1.141 152 G CA 0.939 46.057 45.100 0.031 0.000 0.763 152 G HN 0.466 nan 8.290 nan 0.000 0.554 153 D N 0.330 120.752 120.400 0.036 0.000 2.347 153 D HA 0.171 4.811 4.640 -0.000 0.000 0.213 153 D C 2.482 178.801 176.300 0.033 0.000 0.985 153 D CA 0.800 54.819 54.000 0.032 0.000 0.879 153 D CB 0.200 41.023 40.800 0.038 0.000 0.919 153 D HN 0.360 nan 8.370 nan 0.000 0.526 154 A N 0.983 123.826 122.820 0.039 0.000 1.997 154 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 154 A C 0.971 178.569 177.584 0.023 0.000 1.178 154 A CA -0.117 51.946 52.037 0.044 0.000 0.698 154 A CB -0.084 18.956 19.000 0.067 0.000 0.842 154 A HN 0.121 nan 8.150 nan 0.000 0.458 155 R N -0.520 119.983 120.500 0.006 0.000 2.538 155 R HA 0.350 4.690 4.340 -0.000 0.000 0.282 155 R C 1.041 177.329 176.300 -0.021 0.000 1.009 155 R CA 0.471 56.561 56.100 -0.016 0.000 1.063 155 R CB -0.266 30.018 30.300 -0.028 0.000 0.945 155 R HN 0.766 nan 8.270 nan 0.000 0.414 156 G N 1.295 110.077 108.800 -0.030 0.000 2.199 156 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 156 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 156 G C -0.055 174.820 174.900 -0.041 0.000 0.982 156 G CA 0.494 45.568 45.100 -0.043 0.000 0.632 156 G HN 0.573 nan 8.290 nan 0.000 0.529 157 K N -0.590 119.798 120.400 -0.019 0.000 2.352 157 K HA 0.760 5.080 4.320 -0.000 0.000 0.240 157 K C -0.311 176.292 176.600 0.006 0.000 1.017 157 K CA -1.069 55.202 56.287 -0.026 0.000 0.851 157 K CB 1.848 34.348 32.500 -0.001 0.000 1.261 157 K HN 0.106 nan 8.250 nan 0.000 0.451 158 I N 1.937 122.498 120.570 -0.014 0.000 2.336 158 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 158 I C -0.610 175.668 176.117 0.269 0.000 0.991 158 I CA -0.963 60.390 61.300 0.088 0.000 1.227 158 I CB 1.612 39.580 38.000 -0.054 0.000 1.366 158 I HN 0.115 nan 8.210 nan 0.000 0.466 159 V N 7.334 127.425 119.914 0.296 0.000 2.370 159 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 159 V C 0.184 176.521 176.094 0.405 0.000 1.023 159 V CA -0.617 61.877 62.300 0.323 0.000 0.857 159 V CB 1.823 33.787 31.823 0.236 0.000 0.985 159 V HN 0.520 nan 8.190 nan 0.000 0.443 160 L N 5.539 127.028 121.223 0.444 0.000 2.349 160 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 160 L C -0.555 176.528 176.870 0.355 0.000 1.115 160 L CA -0.328 54.737 54.840 0.376 0.000 0.820 160 L CB 1.282 43.514 42.059 0.288 0.000 1.135 160 L HN 0.441 nan 8.230 nan 0.000 0.445 161 L N 5.737 127.150 121.223 0.316 0.000 2.324 161 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 161 L C -0.529 176.408 176.870 0.112 0.000 1.012 161 L CA -0.507 54.542 54.840 0.349 0.000 0.859 161 L CB 1.230 43.522 42.059 0.387 0.000 1.224 161 L HN 0.607 nan 8.230 nan 0.000 0.429 162 K N 5.170 125.561 120.400 -0.015 0.000 2.383 162 K HA 0.252 4.572 4.320 -0.000 0.000 0.286 162 K C 0.245 176.637 176.600 -0.348 0.000 1.051 162 K CA 0.118 56.217 56.287 -0.314 0.000 0.974 162 K CB 1.031 33.197 32.500 -0.557 0.000 0.968 162 K HN 0.461 nan 8.250 nan 0.000 0.475 163 R N 3.004 123.317 120.500 -0.312 0.000 2.748 163 R HA 0.115 4.455 4.340 -0.000 0.000 0.395 163 R C -1.152 175.014 176.300 -0.223 0.000 1.128 163 R CA -0.432 55.475 56.100 -0.321 0.000 1.042 163 R CB 0.260 30.341 30.300 -0.366 0.000 1.392 163 R HN 0.588 nan 8.270 nan 0.000 0.582 164 Y N -2.376 117.812 120.300 -0.187 0.000 2.534 164 Y HA 0.589 5.139 4.550 -0.000 0.000 0.345 164 Y C -0.514 175.340 175.900 -0.076 0.000 1.031 164 Y CA -1.522 56.487 58.100 -0.151 0.000 1.022 164 Y CB 0.908 39.302 38.460 -0.111 0.000 1.292 164 Y HN -0.049 nan 8.280 nan 0.000 0.459 165 S N 0.051 115.792 115.700 0.068 0.000 2.713 165 S HA 0.708 5.178 4.470 -0.000 0.000 0.283 165 S C 0.835 175.543 174.600 0.180 0.000 1.161 165 S CA -0.408 57.819 58.200 0.045 0.000 0.999 165 S CB 0.951 64.166 63.200 0.024 0.000 1.039 165 S HN 2.284 nan 8.310 nan 0.000 0.548 166 G N 0.001 108.871 108.800 0.116 0.000 2.141 166 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 166 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 166 G C 0.145 175.151 174.900 0.178 0.000 0.982 166 G CA 0.141 45.323 45.100 0.137 0.000 0.662 166 G HN 1.350 nan 8.290 nan 0.000 0.527 167 S N -0.059 115.753 115.700 0.186 0.000 2.533 167 S HA 0.392 4.862 4.470 -0.000 0.000 0.282 167 S C 1.241 175.914 174.600 0.123 0.000 1.304 167 S CA 0.474 58.798 58.200 0.207 0.000 1.063 167 S CB 0.445 63.682 63.200 0.061 0.000 0.881 167 S HN 0.328 nan 8.310 nan 0.000 0.493 168 N N 2.510 121.287 118.700 0.129 0.000 2.197 168 N HA 0.126 4.866 4.740 -0.000 0.000 0.201 168 N C -0.768 174.812 175.510 0.117 0.000 1.148 168 N CA 0.050 53.161 53.050 0.102 0.000 0.883 168 N CB 0.496 39.034 38.487 0.085 0.000 1.012 168 N HN 0.628 nan 8.380 nan 0.000 0.507 169 E N 2.003 122.298 120.200 0.159 0.000 2.156 169 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 169 E C -2.316 174.445 176.600 0.269 0.000 0.965 169 E CA -1.849 54.690 56.400 0.231 0.000 0.789 169 E CB 1.928 31.856 29.700 0.381 0.000 1.098 169 E HN 0.108 nan 8.360 nan 0.000 0.397 170 P HA 0.301 nan 4.420 nan 0.000 0.271 170 P C -0.087 177.390 177.300 0.294 0.000 1.216 170 P CA -0.054 63.164 63.100 0.196 0.000 0.776 170 P CB 0.919 32.694 31.700 0.125 0.000 0.881 171 G N 0.002 108.958 108.800 0.260 0.000 2.318 171 G HA2 0.477 4.437 3.960 -0.000 0.000 0.302 171 G HA3 0.477 4.437 3.960 -0.000 0.000 0.302 171 G C -0.248 174.809 174.900 0.261 0.000 1.633 171 G CA 0.540 45.831 45.100 0.320 0.000 0.965 171 G HN 0.789 nan 8.290 nan 0.000 0.698 172 G N -0.042 108.849 108.800 0.152 0.000 2.569 172 G HA2 0.078 4.037 3.960 -0.000 0.000 0.259 172 G HA3 0.078 4.037 3.960 -0.000 0.000 0.259 172 G C -0.223 174.610 174.900 -0.112 0.000 1.263 172 G CA 0.414 45.525 45.100 0.018 0.000 0.928 172 G HN 1.707 nan 8.290 nan 0.000 0.572 173 Y N 1.968 122.395 120.300 0.213 0.000 2.326 173 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 173 Y C 1.252 177.234 175.900 0.136 0.000 1.023 173 Y CA -0.253 57.976 58.100 0.215 0.000 1.143 173 Y CB 0.775 39.421 38.460 0.309 0.000 1.183 173 Y HN 0.604 nan 8.280 nan 0.000 0.485 174 N N 1.524 120.393 118.700 0.280 0.000 2.444 174 N HA 0.010 4.750 4.740 -0.000 0.000 0.255 174 N C -0.515 175.063 175.510 0.114 0.000 1.255 174 N CA -0.741 52.395 53.050 0.142 0.000 0.933 174 N CB 0.348 38.922 38.487 0.145 0.000 1.143 174 N HN 0.549 nan 8.380 nan 0.000 0.453 175 N N 0.481 119.144 118.700 -0.060 0.000 2.441 175 N HA 0.142 4.882 4.740 -0.000 0.000 0.251 175 N C -1.486 174.036 175.510 0.020 0.000 1.242 175 N CA 0.122 53.067 53.050 -0.175 0.000 0.898 175 N CB 0.165 38.526 38.487 -0.210 0.000 1.100 175 N HN 0.422 nan 8.380 nan 0.000 0.443 176 F N 0.664 120.710 119.950 0.160 0.000 2.626 176 F HA 0.384 4.911 4.527 -0.000 0.000 0.311 176 F C -0.972 174.979 175.800 0.251 0.000 1.088 176 F CA -1.613 56.501 58.000 0.190 0.000 0.949 176 F CB 0.098 39.210 39.000 0.187 0.000 1.322 176 F HN 0.382 nan 8.300 nan 0.000 0.461 177 Y N 3.071 123.576 120.300 0.342 0.000 2.805 177 Y HA 0.094 4.644 4.550 -0.000 0.000 0.331 177 Y C -0.812 175.209 175.900 0.202 0.000 1.241 177 Y CA -0.272 57.932 58.100 0.173 0.000 1.546 177 Y CB 0.324 38.819 38.460 0.058 0.000 1.248 177 Y HN 0.734 nan 8.280 nan 0.000 0.559 178 W N 11.487 132.497 121.300 -0.482 0.000 2.481 178 W HA 0.350 5.010 4.660 -0.000 0.000 0.285 178 W C -2.739 173.278 176.519 -0.837 0.000 1.017 178 W CA -2.556 54.397 57.345 -0.654 0.000 1.499 178 W CB 0.831 30.218 29.460 -0.122 0.000 1.381 178 W HN 0.564 nan 8.180 nan 0.000 0.390 179 P HA 0.031 nan 4.420 nan 0.000 0.272 179 P C -0.400 176.799 177.300 -0.167 0.000 1.230 179 P CA 0.155 62.859 63.100 -0.660 0.000 0.788 179 P CB 1.439 32.662 31.700 -0.796 0.000 0.949 180 D N 1.073 121.462 120.400 -0.019 0.000 2.351 180 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 180 D C 0.489 176.831 176.300 0.069 0.000 1.137 180 D CA 0.233 54.307 54.000 0.125 0.000 0.879 180 D CB -0.224 40.647 40.800 0.119 0.000 1.181 180 D HN 0.368 nan 8.370 nan 0.000 0.448 181 N N 1.823 120.580 118.700 0.096 0.000 2.688 181 N HA -0.254 4.486 4.740 -0.000 0.000 0.258 181 N C -1.375 174.098 175.510 -0.062 0.000 1.016 181 N CA 1.552 54.490 53.050 -0.186 0.000 0.747 181 N CB -0.583 37.596 38.487 -0.514 0.000 0.895 181 N HN 0.641 nan 8.380 nan 0.000 0.543 182 E N -2.687 117.553 120.200 0.066 0.000 2.449 182 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 182 E C -1.067 175.624 176.600 0.152 0.000 1.059 182 E CA -1.057 55.394 56.400 0.084 0.000 0.854 182 E CB 1.001 30.745 29.700 0.074 0.000 1.465 182 E HN 0.073 nan 8.360 nan 0.000 0.462 183 T N 0.341 114.950 114.554 0.092 0.000 2.797 183 T HA 0.683 5.033 4.350 -0.000 0.000 0.279 183 T C -1.136 173.601 174.700 0.061 0.000 0.991 183 T CA -0.532 61.550 62.100 -0.029 0.000 0.979 183 T CB 0.230 69.059 68.868 -0.064 0.000 0.943 183 T HN 0.440 nan 8.240 nan 0.000 0.444 184 F N 0.524 120.395 119.950 -0.133 0.000 2.754 184 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 184 F C -0.682 175.035 175.800 -0.137 0.000 1.156 184 F CA -1.113 56.815 58.000 -0.120 0.000 0.950 184 F CB 1.547 40.458 39.000 -0.150 0.000 1.388 184 F HN 0.556 nan 8.300 nan 0.000 0.485 185 T N -0.038 114.585 114.554 0.115 0.000 3.032 185 T HA 0.597 4.947 4.350 -0.000 0.000 0.312 185 T C -1.127 173.605 174.700 0.054 0.000 1.078 185 T CA 0.173 62.250 62.100 -0.038 0.000 1.028 185 T CB 1.644 70.480 68.868 -0.055 0.000 1.091 185 T HN 1.229 nan 8.240 nan 0.000 0.457 186 T N 1.738 116.259 114.554 -0.056 0.000 2.606 186 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 186 T C -1.147 173.448 174.700 -0.175 0.000 1.113 186 T CA -0.059 62.024 62.100 -0.029 0.000 1.106 186 T CB 1.184 70.135 68.868 0.138 0.000 1.611 186 T HN 0.896 nan 8.240 nan 0.000 0.471 187 T N -0.086 114.397 114.554 -0.118 0.000 2.887 187 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 187 T C -0.808 173.838 174.700 -0.089 0.000 1.021 187 T CA -0.704 61.311 62.100 -0.141 0.000 1.000 187 T CB 1.558 70.382 68.868 -0.074 0.000 1.034 187 T HN 0.578 nan 8.240 nan 0.000 0.467 188 V N 1.959 121.821 119.914 -0.087 0.000 3.126 188 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 188 V C 0.397 176.558 176.094 0.111 0.000 1.138 188 V CA -0.448 61.898 62.300 0.075 0.000 1.034 188 V CB 1.639 33.513 31.823 0.086 0.000 1.075 188 V HN 1.121 nan 8.190 nan 0.000 0.442 189 N N 1.659 120.472 118.700 0.188 0.000 1.414 189 N HA -0.321 4.419 4.740 -0.000 0.000 0.142 189 N C 0.953 176.519 175.510 0.093 0.000 0.587 189 N CA 2.697 55.838 53.050 0.152 0.000 1.068 189 N CB -0.791 37.800 38.487 0.174 0.000 1.317 189 N HN 0.829 nan 8.380 nan 0.000 0.463 190 Q N 0.619 120.463 119.800 0.072 0.000 2.377 190 Q HA 0.284 4.624 4.340 -0.000 0.000 0.193 190 Q C 1.423 177.437 176.000 0.024 0.000 0.986 190 Q CA 1.243 57.074 55.803 0.047 0.000 0.851 190 Q CB 0.009 28.773 28.738 0.044 0.000 0.986 190 Q HN 0.689 nan 8.270 nan 0.000 0.559 191 N N -0.432 118.277 118.700 0.014 0.000 2.273 191 N HA 0.259 4.999 4.740 -0.000 0.000 0.192 191 N C -0.135 175.345 175.510 -0.051 0.000 1.132 191 N CA 0.275 53.317 53.050 -0.013 0.000 0.887 191 N CB 0.678 39.162 38.487 -0.005 0.000 1.048 191 N HN 0.075 nan 8.380 nan 0.000 0.490 192 A N 1.392 124.183 122.820 -0.047 0.000 2.462 192 A HA 0.213 4.533 4.320 -0.000 0.000 0.243 192 A C 0.178 177.624 177.584 -0.231 0.000 1.076 192 A CA -0.154 51.814 52.037 -0.116 0.000 0.773 192 A CB 0.070 19.039 19.000 -0.053 0.000 1.010 192 A HN 0.303 nan 8.150 nan 0.000 0.493 193 N N -0.355 118.093 118.700 -0.421 0.000 2.476 193 N HA 0.619 5.359 4.740 -0.000 0.000 0.276 193 N C -1.185 173.899 175.510 -0.708 0.000 1.204 193 N CA -0.603 52.086 53.050 -0.601 0.000 0.974 193 N CB 1.540 39.484 38.487 -0.906 0.000 1.204 193 N HN 0.406 nan 8.380 nan 0.000 0.543 194 V N 0.196 119.714 119.914 -0.660 0.000 2.851 194 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 194 V C -0.670 175.094 176.094 -0.550 0.000 1.129 194 V CA -0.770 61.140 62.300 -0.651 0.000 0.932 194 V CB 1.854 33.159 31.823 -0.862 0.000 1.024 194 V HN 0.632 nan 8.190 nan 0.000 0.426 195 T N 3.046 117.286 114.554 -0.524 0.000 2.841 195 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 195 T C -0.658 173.696 174.700 -0.578 0.000 0.991 195 T CA -0.471 61.348 62.100 -0.467 0.000 0.966 195 T CB 1.773 70.483 68.868 -0.264 0.000 0.962 195 T HN 0.478 nan 8.240 nan 0.000 0.438 196 V N 3.488 122.829 119.914 -0.955 0.000 2.604 196 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 196 V C -0.416 175.317 176.094 -0.602 0.000 1.043 196 V CA -0.876 60.902 62.300 -0.869 0.000 0.888 196 V CB 2.001 32.998 31.823 -1.376 0.000 0.995 196 V HN 0.716 nan 8.190 nan 0.000 0.429 197 Q N 3.248 122.930 119.800 -0.196 0.000 2.368 197 Q HA 0.378 4.718 4.340 -0.000 0.000 0.263 197 Q C -1.498 174.569 176.000 0.112 0.000 1.009 197 Q CA -0.164 55.600 55.803 -0.064 0.000 0.818 197 Q CB 1.564 30.289 28.738 -0.021 0.000 1.239 197 Q HN 0.859 nan 8.270 nan 0.000 0.464 198 D N 3.699 124.143 120.400 0.073 0.000 2.945 198 D HA 0.172 4.812 4.640 -0.000 0.000 0.340 198 D C -0.968 175.396 176.300 0.106 0.000 1.240 198 D CA -0.172 53.888 54.000 0.099 0.000 0.749 198 D CB 0.294 41.188 40.800 0.158 0.000 1.217 198 D HN 0.317 nan 8.370 nan 0.000 0.514 199 K N 1.649 122.061 120.400 0.019 0.000 2.142 199 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 199 K C 0.513 177.054 176.600 -0.098 0.000 1.148 199 K CA -0.400 55.833 56.287 -0.089 0.000 1.040 199 K CB 0.091 32.537 32.500 -0.089 0.000 1.569 199 K HN 0.405 nan 8.250 nan 0.000 0.361 200 Y N -0.303 119.971 120.300 -0.043 0.000 2.475 200 Y HA 0.119 4.669 4.550 -0.000 0.000 0.289 200 Y C 0.890 176.775 175.900 -0.025 0.000 1.121 200 Y CA 0.108 58.174 58.100 -0.056 0.000 1.257 200 Y CB 0.142 38.571 38.460 -0.053 0.000 1.026 200 Y HN -0.030 nan 8.280 nan 0.000 0.555 201 K N 2.199 122.335 120.400 -0.440 0.000 2.901 201 K HA 0.405 4.725 4.320 -0.000 0.000 0.199 201 K C -1.019 175.482 176.600 -0.165 0.000 1.140 201 K CA -0.435 55.726 56.287 -0.209 0.000 1.030 201 K CB 0.195 32.536 32.500 -0.265 0.000 1.437 201 K HN 0.305 nan 8.250 nan 0.000 0.552 202 V N -2.027 117.811 119.914 -0.127 0.000 3.156 202 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 202 V C -0.158 175.889 176.094 -0.079 0.000 1.234 202 V CA -0.905 61.335 62.300 -0.099 0.000 1.065 202 V CB 1.426 33.182 31.823 -0.113 0.000 1.088 202 V HN 0.319 nan 8.190 nan 0.000 0.451 203 S N -0.365 115.308 115.700 -0.045 0.000 2.603 203 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 203 S C 0.715 175.300 174.600 -0.025 0.000 1.317 203 S CA 0.480 58.682 58.200 0.005 0.000 1.012 203 S CB 0.365 63.587 63.200 0.037 0.000 0.926 203 S HN 1.201 nan 8.310 nan 0.000 0.539 204 Y N 1.499 121.744 120.300 -0.092 0.000 2.114 204 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 204 Y C 1.878 177.727 175.900 -0.085 0.000 1.165 204 Y CA 2.545 60.578 58.100 -0.112 0.000 1.148 204 Y CB -0.530 37.953 38.460 0.038 0.000 0.972 204 Y HN 0.754 nan 8.280 nan 0.000 0.504 205 D N 0.080 120.554 120.400 0.124 0.000 2.104 205 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 205 D C 2.033 178.280 176.300 -0.088 0.000 0.994 205 D CA 1.839 55.855 54.000 0.025 0.000 0.830 205 D CB -0.403 40.435 40.800 0.062 0.000 0.959 205 D HN 0.623 nan 8.370 nan 0.000 0.452 206 E N 0.432 120.586 120.200 -0.078 0.000 2.150 206 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 206 E C 1.875 178.389 176.600 -0.144 0.000 0.985 206 E CA 0.913 57.256 56.400 -0.095 0.000 0.814 206 E CB 0.193 29.848 29.700 -0.074 0.000 0.752 206 E HN -0.092 nan 8.360 nan 0.000 0.466 207 K N 0.213 120.493 120.400 -0.201 0.000 2.001 207 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 207 K C 1.901 178.337 176.600 -0.274 0.000 1.048 207 K CA 1.584 57.726 56.287 -0.241 0.000 0.932 207 K CB -0.539 31.776 32.500 -0.309 0.000 0.715 207 K HN 0.048 nan 8.250 nan 0.000 0.437 208 V N 1.812 121.495 119.914 -0.386 0.000 2.469 208 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 208 V C 2.484 178.415 176.094 -0.271 0.000 1.064 208 V CA 2.038 64.119 62.300 -0.364 0.000 1.066 208 V CB -0.560 31.007 31.823 -0.426 0.000 0.667 208 V HN 0.404 nan 8.190 nan 0.000 0.461 209 K N 0.188 120.461 120.400 -0.212 0.000 2.076 209 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 209 K C 2.361 178.872 176.600 -0.150 0.000 1.051 209 K CA 1.477 57.663 56.287 -0.168 0.000 0.949 209 K CB -0.099 32.330 32.500 -0.119 0.000 0.726 209 K HN 0.467 nan 8.250 nan 0.000 0.443 210 S N 1.560 117.178 115.700 -0.136 0.000 2.370 210 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 210 S C 1.959 176.493 174.600 -0.109 0.000 1.033 210 S CA 1.413 59.549 58.200 -0.107 0.000 1.011 210 S CB -0.256 62.888 63.200 -0.093 0.000 0.852 210 S HN 0.281 nan 8.310 nan 0.000 0.457 211 I N 1.395 121.883 120.570 -0.137 0.000 2.163 211 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 211 I C 2.412 178.436 176.117 -0.155 0.000 1.081 211 I CA 1.257 62.480 61.300 -0.128 0.000 1.353 211 I CB -0.372 37.537 38.000 -0.152 0.000 1.054 211 I HN 0.208 nan 8.210 nan 0.000 0.407 212 K N 0.664 120.911 120.400 -0.255 0.000 2.032 212 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 212 K C 1.738 178.261 176.600 -0.129 0.000 1.048 212 K CA 1.751 57.840 56.287 -0.330 0.000 0.927 212 K CB -0.294 31.859 32.500 -0.578 0.000 0.712 212 K HN 0.281 nan 8.250 nan 0.000 0.441 213 D N 0.113 120.445 120.400 -0.114 0.000 2.144 213 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 213 D C 1.823 178.083 176.300 -0.066 0.000 0.984 213 D CA 1.256 55.215 54.000 -0.070 0.000 0.834 213 D CB -0.310 40.451 40.800 -0.066 0.000 0.955 213 D HN 0.150 nan 8.370 nan 0.000 0.465 214 T N 0.416 114.925 114.554 -0.075 0.000 2.857 214 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 214 T C 1.935 176.565 174.700 -0.117 0.000 1.048 214 T CA 0.512 62.566 62.100 -0.076 0.000 1.139 214 T CB -0.044 68.790 68.868 -0.057 0.000 0.874 214 T HN 0.101 nan 8.240 nan 0.000 0.455 215 M N 1.005 120.557 119.600 -0.081 0.000 2.175 215 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 215 M C 1.537 177.790 176.300 -0.079 0.000 1.063 215 M CA 1.520 56.781 55.300 -0.066 0.000 1.119 215 M CB -0.071 32.557 32.600 0.046 0.000 1.377 215 M HN 0.032 nan 8.290 nan 0.000 0.415 216 D N 0.092 120.476 120.400 -0.028 0.000 2.097 216 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 216 D C 1.755 177.983 176.300 -0.121 0.000 0.989 216 D CA 1.358 55.336 54.000 -0.037 0.000 0.827 216 D CB -0.457 40.346 40.800 0.006 0.000 0.966 216 D HN 0.546 nan 8.370 nan 0.000 0.456 217 E N 0.128 120.242 120.200 -0.143 0.000 2.160 217 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 217 E C 1.548 177.917 176.600 -0.385 0.000 0.991 217 E CA 1.244 57.534 56.400 -0.183 0.000 0.810 217 E CB 0.207 29.840 29.700 -0.112 0.000 0.742 217 E HN 0.218 nan 8.360 nan 0.000 0.466 218 T N 1.367 115.578 114.554 -0.572 0.000 2.770 218 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 218 T C 1.954 176.385 174.700 -0.449 0.000 1.039 218 T CA 1.607 63.178 62.100 -0.882 0.000 1.142 218 T CB -0.251 68.151 68.868 -0.777 0.000 0.868 218 T HN 0.390 nan 8.240 nan 0.000 0.435 219 M N 0.769 120.207 119.600 -0.270 0.000 2.460 219 M HA 0.138 4.617 4.480 -0.000 0.000 0.263 219 M C 1.105 177.322 176.300 -0.138 0.000 1.071 219 M CA 1.267 56.465 55.300 -0.170 0.000 1.096 219 M CB -0.470 32.053 32.600 -0.127 0.000 1.408 219 M HN -0.050 nan 8.290 nan 0.000 0.463 220 N N 0.914 119.524 118.700 -0.151 0.000 2.336 220 N HA 0.036 4.776 4.740 -0.000 0.000 0.189 220 N C 0.062 175.516 175.510 -0.093 0.000 1.113 220 N CA 0.389 53.377 53.050 -0.103 0.000 0.858 220 N CB 0.118 38.554 38.487 -0.084 0.000 0.970 220 N HN 0.398 nan 8.380 nan 0.000 0.471 221 N N -0.194 118.425 118.700 -0.135 0.000 2.517 221 N HA 0.061 4.801 4.740 -0.000 0.000 0.285 221 N C 0.749 176.220 175.510 -0.066 0.000 1.528 221 N CA -0.049 52.953 53.050 -0.079 0.000 0.892 221 N CB 0.182 38.628 38.487 -0.068 0.000 1.356 221 N HN -0.022 nan 8.380 nan 0.000 0.495 222 S N -0.677 114.981 115.700 -0.070 0.000 2.419 222 S HA -0.058 4.411 4.470 -0.000 0.000 0.235 222 S C 1.040 175.644 174.600 0.006 0.000 1.019 222 S CA 1.000 59.173 58.200 -0.044 0.000 0.982 222 S CB 0.085 63.259 63.200 -0.042 0.000 0.789 222 S HN 0.132 nan 8.310 nan 0.000 0.490 223 E N 0.969 121.179 120.200 0.018 0.000 2.501 223 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 223 E C -0.469 176.164 176.600 0.055 0.000 1.016 223 E CA -0.032 56.390 56.400 0.037 0.000 0.920 223 E CB -0.114 29.603 29.700 0.028 0.000 1.023 223 E HN 0.518 nan 8.360 nan 0.000 0.474 224 D N 1.335 121.778 120.400 0.071 0.000 2.498 224 D HA 0.032 4.672 4.640 -0.000 0.000 0.229 224 D C 1.221 177.589 176.300 0.115 0.000 1.188 224 D CA -0.037 54.022 54.000 0.099 0.000 1.028 224 D CB -0.056 40.825 40.800 0.135 0.000 1.087 224 D HN 0.043 nan 8.370 nan 0.000 0.510 225 L N 1.898 123.175 121.223 0.090 0.000 2.189 225 L HA -0.110 4.229 4.340 -0.000 0.000 0.214 225 L C 1.332 178.254 176.870 0.086 0.000 1.097 225 L CA 0.715 55.611 54.840 0.093 0.000 0.764 225 L CB -0.374 41.735 42.059 0.084 0.000 0.900 225 L HN 0.323 nan 8.230 nan 0.000 0.436 226 N N -0.632 118.108 118.700 0.066 0.000 2.714 226 N HA 0.095 4.835 4.740 -0.000 0.000 0.298 226 N C -0.731 174.756 175.510 -0.039 0.000 1.298 226 N CA 0.062 53.125 53.050 0.022 0.000 1.007 226 N CB 0.192 38.684 38.487 0.008 0.000 1.318 226 N HN 0.359 nan 8.380 nan 0.000 0.516 227 H N 0.186 119.180 119.070 -0.127 0.000 3.108 227 H HA 0.249 4.805 4.556 -0.000 0.000 0.329 227 H C -1.056 174.017 175.328 -0.425 0.000 0.978 227 H CA -0.679 55.189 56.048 -0.299 0.000 1.413 227 H CB 0.942 30.543 29.762 -0.269 0.000 1.670 227 H HN 0.021 nan 8.280 nan 0.000 0.512 228 L N 4.925 125.924 121.223 -0.373 0.000 2.349 228 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 228 L C -0.996 175.521 176.870 -0.590 0.000 1.115 228 L CA 0.232 54.721 54.840 -0.586 0.000 0.820 228 L CB 0.194 41.818 42.059 -0.726 0.000 1.135 228 L HN 0.631 nan 8.230 nan 0.000 0.445 229 Y N 4.373 124.364 120.300 -0.515 0.000 2.327 229 Y HA 0.519 5.069 4.550 -0.000 0.000 0.325 229 Y C -0.305 175.378 175.900 -0.361 0.000 0.999 229 Y CA -0.436 57.447 58.100 -0.362 0.000 1.195 229 Y CB 1.229 39.518 38.460 -0.284 0.000 1.132 229 Y HN 0.343 nan 8.280 nan 0.000 0.455 230 I N 3.743 124.227 120.570 -0.144 0.000 2.378 230 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 230 I C -0.612 175.497 176.117 -0.013 0.000 0.992 230 I CA -0.677 60.599 61.300 -0.040 0.000 1.154 230 I CB 1.463 39.479 38.000 0.027 0.000 1.315 230 I HN 0.524 nan 8.210 nan 0.000 0.448 231 N N 6.559 125.246 118.700 -0.021 0.000 2.519 231 N HA 0.366 5.106 4.740 -0.000 0.000 0.286 231 N C -1.499 174.013 175.510 0.003 0.000 1.079 231 N CA -0.465 52.600 53.050 0.025 0.000 0.878 231 N CB 0.971 39.460 38.487 0.004 0.000 1.375 231 N HN 0.208 nan 8.380 nan 0.000 0.514 232 F N 1.280 121.261 119.950 0.051 0.000 2.424 232 F HA 0.200 4.727 4.527 -0.000 0.000 0.356 232 F C 2.009 177.808 175.800 -0.002 0.000 1.110 232 F CA -0.350 57.682 58.000 0.054 0.000 1.161 232 F CB 1.410 40.455 39.000 0.074 0.000 1.115 232 F HN 0.460 nan 8.300 nan 0.000 0.507 233 T N -1.911 112.724 114.554 0.136 0.000 3.129 233 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 233 T C 0.649 175.385 174.700 0.060 0.000 1.117 233 T CA -0.009 62.127 62.100 0.061 0.000 1.034 233 T CB -0.475 68.419 68.868 0.043 0.000 0.968 233 T HN 0.421 nan 8.240 nan 0.000 0.526 234 S N 1.865 117.619 115.700 0.090 0.000 2.580 234 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 234 S C -0.450 174.131 174.600 -0.032 0.000 1.329 234 S CA -0.901 57.306 58.200 0.012 0.000 1.036 234 S CB 1.152 64.215 63.200 -0.228 0.000 0.919 234 S HN 0.369 nan 8.310 nan 0.000 0.515 235 L N 2.299 123.525 121.223 0.005 0.000 2.455 235 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 235 L C -0.553 176.377 176.870 0.101 0.000 0.968 235 L CA -0.277 54.536 54.840 -0.044 0.000 0.827 235 L CB 2.247 44.125 42.059 -0.302 0.000 1.317 235 L HN 1.107 nan 8.230 nan 0.000 0.407 236 S N 2.459 118.254 115.700 0.158 0.000 2.621 236 S HA 0.928 5.397 4.470 -0.000 0.000 0.302 236 S C -0.347 174.406 174.600 0.256 0.000 1.093 236 S CA -0.440 57.913 58.200 0.255 0.000 1.017 236 S CB 2.537 65.915 63.200 0.296 0.000 1.077 236 S HN 0.683 nan 8.310 nan 0.000 0.517 237 S N -0.300 115.545 115.700 0.241 0.000 4.078 237 S HA 0.721 5.191 4.470 -0.000 0.000 0.290 237 S C 0.528 175.079 174.600 -0.082 0.000 1.069 237 S CA -0.279 58.028 58.200 0.178 0.000 1.246 237 S CB -0.169 63.258 63.200 0.378 0.000 1.659 237 S HN 1.135 nan 8.310 nan 0.000 0.624 238 G N -0.017 108.677 108.800 -0.178 0.000 2.516 238 G HA2 0.463 4.423 3.960 -0.000 0.000 0.276 238 G HA3 0.463 4.423 3.960 -0.000 0.000 0.276 238 G C 0.330 174.642 174.900 -0.980 0.000 1.390 238 G CA 0.151 44.986 45.100 -0.441 0.000 1.050 238 G HN 0.865 nan 8.290 nan 0.000 0.519 239 G N -1.037 107.267 108.800 -0.826 0.000 4.420 239 G HA2 0.454 4.413 3.960 -0.000 0.000 0.299 239 G HA3 0.454 4.413 3.960 -0.000 0.000 0.299 239 G C -0.102 174.545 174.900 -0.421 0.000 1.343 239 G CA 0.336 44.925 45.100 -0.853 0.000 1.272 239 G HN 0.722 nan 8.290 nan 0.000 0.610 240 T N -1.246 113.013 114.554 -0.493 0.000 2.894 240 T HA 0.489 4.839 4.350 -0.000 0.000 0.309 240 T C 1.423 175.578 174.700 -0.908 0.000 1.208 240 T CA 0.437 62.178 62.100 -0.599 0.000 1.016 240 T CB 1.326 69.909 68.868 -0.476 0.000 1.192 240 T HN 0.357 nan 8.240 nan 0.000 0.491 241 A N 1.728 123.787 122.820 -1.267 0.000 2.159 241 A HA -0.080 4.240 4.320 -0.000 0.000 0.222 241 A C 0.700 177.733 177.584 -0.918 0.000 1.163 241 A CA 1.767 53.091 52.037 -1.188 0.000 0.664 241 A CB -0.765 17.389 19.000 -1.410 0.000 0.803 241 A HN 0.864 nan 8.150 nan 0.000 0.470 242 W N -1.985 119.038 121.300 -0.461 0.000 1.903 242 W HA 0.581 5.241 4.660 -0.000 0.000 0.349 242 W C 0.238 176.033 176.519 -1.208 0.000 0.814 242 W CA -0.312 56.361 57.345 -1.119 0.000 2.728 242 W CB -0.549 28.445 29.460 -0.777 0.000 1.621 242 W HN 0.272 nan 8.180 nan 0.000 0.644 243 N N 0.068 118.300 118.700 -0.779 0.000 1.839 243 N HA -0.077 4.663 4.740 -0.000 0.000 0.232 243 N C 0.184 175.430 175.510 -0.439 0.000 1.425 243 N CA 0.251 52.954 53.050 -0.579 0.000 0.743 243 N CB 0.006 38.264 38.487 -0.381 0.000 1.044 243 N HN 0.050 nan 8.380 nan 0.000 0.519 244 S N 0.572 116.070 115.700 -0.336 0.000 2.617 244 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 244 S C -1.877 172.766 174.600 0.072 0.000 1.292 244 S CA -0.909 57.208 58.200 -0.138 0.000 1.010 244 S CB 1.539 64.654 63.200 -0.142 0.000 0.944 244 S HN -0.085 nan 8.310 nan 0.000 0.536 245 P HA -0.143 nan 4.420 nan 0.000 0.217 245 P C 0.946 178.449 177.300 0.338 0.000 1.148 245 P CA 1.129 64.476 63.100 0.411 0.000 0.834 245 P CB -0.141 31.822 31.700 0.438 0.000 0.783 246 Y N -1.304 119.010 120.300 0.023 0.000 2.163 246 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 246 Y C 2.435 178.198 175.900 -0.228 0.000 1.136 246 Y CA 1.323 59.164 58.100 -0.431 0.000 1.147 246 Y CB -1.179 36.979 38.460 -0.505 0.000 0.987 246 Y HN -0.080 nan 8.280 nan 0.000 0.509 247 Y N -0.549 119.599 120.300 -0.252 0.000 2.128 247 Y HA -0.357 4.193 4.550 -0.000 0.000 0.284 247 Y C 2.042 177.802 175.900 -0.233 0.000 1.154 247 Y CA 2.227 60.138 58.100 -0.316 0.000 1.149 247 Y CB -1.010 37.279 38.460 -0.286 0.000 0.976 247 Y HN 0.167 nan 8.280 nan 0.000 0.505 248 Y N -0.282 120.025 120.300 0.013 0.000 2.181 248 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 248 Y C 2.699 178.560 175.900 -0.065 0.000 1.146 248 Y CA 1.146 59.291 58.100 0.075 0.000 1.164 248 Y CB -1.294 37.292 38.460 0.210 0.000 0.982 248 Y HN 0.240 nan 8.280 nan 0.000 0.515 249 A N -0.306 122.534 122.820 0.033 0.000 1.969 249 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 249 A C 2.401 179.673 177.584 -0.521 0.000 1.169 249 A CA 1.791 53.790 52.037 -0.062 0.000 0.635 249 A CB -1.066 18.043 19.000 0.182 0.000 0.810 249 A HN 0.487 nan 8.150 nan 0.000 0.445 250 S N -1.829 113.251 115.700 -1.033 0.000 2.442 250 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 250 S C 1.662 175.378 174.600 -1.474 0.000 1.007 250 S CA 1.347 58.342 58.200 -2.007 0.000 0.965 250 S CB -0.546 61.409 63.200 -2.075 0.000 0.773 250 S HN 0.555 nan 8.310 nan 0.000 0.504 251 Y N 1.084 121.023 120.300 -0.602 0.000 2.382 251 Y HA 0.441 4.991 4.550 -0.000 0.000 0.292 251 Y C 2.299 178.125 175.900 -0.124 0.000 1.151 251 Y CA -0.504 57.413 58.100 -0.306 0.000 1.198 251 Y CB -0.399 37.945 38.460 -0.194 0.000 1.195 251 Y HN 0.157 nan 8.280 nan 0.000 0.530 252 I N 0.304 120.935 120.570 0.102 0.000 2.286 252 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 252 I C 1.471 177.582 176.117 -0.010 0.000 1.115 252 I CA 1.323 62.642 61.300 0.033 0.000 1.392 252 I CB -0.408 37.599 38.000 0.011 0.000 1.065 252 I HN 0.286 nan 8.210 nan 0.000 0.418 253 N N 1.164 119.836 118.700 -0.046 0.000 2.080 253 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 253 N C -0.767 174.765 175.510 0.037 0.000 1.036 253 N CA 1.356 54.428 53.050 0.037 0.000 0.846 253 N CB -1.821 36.774 38.487 0.179 0.000 1.015 253 N HN 0.282 nan 8.380 nan 0.000 0.423 254 P HA -0.055 nan 4.420 nan 0.000 0.219 254 P C 1.343 178.666 177.300 0.038 0.000 1.150 254 P CA 1.067 64.189 63.100 0.037 0.000 0.814 254 P CB 0.165 31.882 31.700 0.030 0.000 0.787 255 E N -0.081 120.139 120.200 0.034 0.000 2.058 255 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 255 E C 1.952 178.585 176.600 0.055 0.000 0.997 255 E CA 1.137 57.565 56.400 0.048 0.000 0.801 255 E CB -0.457 29.272 29.700 0.048 0.000 0.746 255 E HN 0.126 nan 8.360 nan 0.000 0.450 256 I N 0.680 121.268 120.570 0.031 0.000 2.353 256 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 256 I C 2.461 178.638 176.117 0.099 0.000 1.119 256 I CA 0.892 62.225 61.300 0.055 0.000 1.417 256 I CB -1.615 36.390 38.000 0.008 0.000 1.078 256 I HN -0.044 nan 8.210 nan 0.000 0.421 257 A N 1.204 124.056 122.820 0.054 0.000 1.865 257 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 257 A C 2.254 179.858 177.584 0.033 0.000 1.191 257 A CA 2.132 54.183 52.037 0.023 0.000 0.623 257 A CB -1.003 17.998 19.000 0.002 0.000 0.826 257 A HN 0.506 nan 8.150 nan 0.000 0.444 258 N N -1.841 116.892 118.700 0.055 0.000 2.188 258 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 258 N C 1.744 177.294 175.510 0.066 0.000 1.018 258 N CA 1.607 54.685 53.050 0.048 0.000 0.858 258 N CB -0.267 38.253 38.487 0.055 0.000 0.989 258 N HN 0.548 nan 8.380 nan 0.000 0.426 259 Y N 1.770 122.055 120.300 -0.025 0.000 2.165 259 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 259 Y C 2.223 178.101 175.900 -0.037 0.000 1.155 259 Y CA 1.479 59.560 58.100 -0.031 0.000 1.164 259 Y CB -0.291 38.148 38.460 -0.036 0.000 0.978 259 Y HN 0.052 nan 8.280 nan 0.000 0.513 260 I N -0.164 120.399 120.570 -0.012 0.000 2.233 260 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 260 I C 2.529 178.571 176.117 -0.125 0.000 1.093 260 I CA 1.406 62.645 61.300 -0.102 0.000 1.380 260 I CB -0.458 37.526 38.000 -0.028 0.000 1.067 260 I HN 0.114 nan 8.210 nan 0.000 0.413 261 K N 0.586 120.941 120.400 -0.075 0.000 2.034 261 K HA -0.327 3.993 4.320 -0.000 0.000 0.214 261 K C 2.226 178.776 176.600 -0.084 0.000 1.051 261 K CA 2.111 58.359 56.287 -0.064 0.000 0.931 261 K CB -0.076 32.403 32.500 -0.035 0.000 0.715 261 K HN 0.083 nan 8.250 nan 0.000 0.446 262 Q N 0.392 120.129 119.800 -0.106 0.000 2.245 262 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 262 Q C 1.422 177.330 176.000 -0.153 0.000 0.955 262 Q CA 1.410 57.147 55.803 -0.111 0.000 0.870 262 Q CB 0.242 28.926 28.738 -0.090 0.000 0.945 262 Q HN 0.037 nan 8.270 nan 0.000 0.461 263 K N 0.397 120.653 120.400 -0.240 0.000 2.365 263 K HA 0.010 4.330 4.320 -0.000 0.000 0.199 263 K C -0.011 176.493 176.600 -0.160 0.000 1.045 263 K CA 0.502 56.641 56.287 -0.248 0.000 0.962 263 K CB -0.121 32.142 32.500 -0.395 0.000 0.759 263 K HN 0.315 nan 8.250 nan 0.000 0.469 264 N N 0.417 119.039 118.700 -0.131 0.000 2.686 264 N HA -0.138 4.601 4.740 -0.000 0.000 0.261 264 N C -2.605 172.855 175.510 -0.084 0.000 1.001 264 N CA 0.336 53.332 53.050 -0.089 0.000 0.764 264 N CB -0.252 38.195 38.487 -0.067 0.000 0.898 264 N HN 0.171 nan 8.380 nan 0.000 0.544 265 P HA 0.290 nan 4.420 nan 0.000 0.278 265 P C 0.124 177.389 177.300 -0.057 0.000 1.266 265 P CA -0.136 62.914 63.100 -0.083 0.000 0.807 265 P CB 1.152 32.791 31.700 -0.103 0.000 1.094 266 A N 0.787 123.578 122.820 -0.049 0.000 2.095 266 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 266 A C 1.203 178.775 177.584 -0.019 0.000 1.162 266 A CA 0.676 52.697 52.037 -0.026 0.000 0.753 266 A CB -0.259 18.728 19.000 -0.021 0.000 0.840 266 A HN 0.597 nan 8.150 nan 0.000 0.468 267 R N -1.758 118.716 120.500 -0.043 0.000 2.604 267 R HA 0.549 4.889 4.340 -0.000 0.000 0.281 267 R C -0.821 175.433 176.300 -0.077 0.000 1.020 267 R CA -0.273 55.801 56.100 -0.042 0.000 0.899 267 R CB 1.746 32.011 30.300 -0.057 0.000 1.205 267 R HN -0.127 nan 8.270 nan 0.000 0.450 268 V N 2.480 122.368 119.914 -0.044 0.000 3.539 268 V HA 0.474 4.594 4.120 -0.000 0.000 0.262 268 V C 0.880 176.954 176.094 -0.035 0.000 1.381 268 V CA 0.758 63.030 62.300 -0.048 0.000 1.060 268 V CB 0.475 32.285 31.823 -0.022 0.000 0.842 268 V HN 1.143 nan 8.190 nan 0.000 0.445 269 G N -0.033 108.783 108.800 0.027 0.000 2.627 269 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 269 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 269 G C -1.103 173.961 174.900 0.274 0.000 1.331 269 G CA -0.333 44.814 45.100 0.078 0.000 0.891 269 G HN 0.153 nan 8.290 nan 0.000 0.539 270 W N 0.420 121.731 121.300 0.018 0.000 2.357 270 W HA 0.554 5.214 4.660 -0.000 0.000 0.317 270 W C 0.241 176.715 176.519 -0.075 0.000 1.101 270 W CA -1.128 56.210 57.345 -0.012 0.000 1.380 270 W CB 0.899 30.353 29.460 -0.010 0.000 1.266 270 W HN 0.414 nan 8.180 nan 0.000 0.419 271 V N 7.034 127.022 119.914 0.124 0.000 2.304 271 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 271 V C 0.216 176.282 176.094 -0.046 0.000 1.036 271 V CA -0.742 61.568 62.300 0.017 0.000 0.840 271 V CB 0.294 32.131 31.823 0.023 0.000 1.036 271 V HN 0.107 nan 8.190 nan 0.000 0.466 272 I N 5.923 126.393 120.570 -0.166 0.000 2.312 272 I HA 0.405 4.574 4.170 -0.000 0.000 0.291 272 I C 0.291 176.401 176.117 -0.013 0.000 1.031 272 I CA -0.196 60.990 61.300 -0.191 0.000 1.293 272 I CB 0.890 38.543 38.000 -0.579 0.000 1.403 272 I HN 0.815 nan 8.210 nan 0.000 0.484 273 Q N 4.356 124.197 119.800 0.068 0.000 2.399 273 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 273 Q C -1.350 174.779 176.000 0.216 0.000 1.098 273 Q CA -0.944 54.949 55.803 0.150 0.000 0.827 273 Q CB 2.425 31.252 28.738 0.149 0.000 1.386 273 Q HN 0.391 nan 8.270 nan 0.000 0.443 274 D N 0.187 120.750 120.400 0.272 0.000 2.388 274 D HA 0.199 4.839 4.640 -0.000 0.000 0.254 274 D C -0.734 175.784 176.300 0.363 0.000 1.111 274 D CA -0.076 54.105 54.000 0.302 0.000 0.993 274 D CB 0.285 41.345 40.800 0.433 0.000 1.118 274 D HN 0.619 nan 8.370 nan 0.000 0.502 275 Y N -0.511 119.953 120.300 0.273 0.000 2.981 275 Y HA -0.249 4.301 4.550 -0.000 0.000 0.204 275 Y C 0.739 176.810 175.900 0.284 0.000 1.265 275 Y CA -0.025 58.261 58.100 0.309 0.000 0.941 275 Y CB -1.339 37.394 38.460 0.455 0.000 1.254 275 Y HN 0.299 nan 8.280 nan 0.000 0.469 276 I N 2.789 123.509 120.570 0.251 0.000 2.483 276 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 276 I C 0.394 176.617 176.117 0.177 0.000 1.112 276 I CA 0.225 61.628 61.300 0.171 0.000 1.350 276 I CB -0.126 37.849 38.000 -0.041 0.000 1.419 276 I HN 0.580 nan 8.210 nan 0.000 0.523 277 N N 4.587 123.424 118.700 0.228 0.000 3.506 277 N HA 0.335 5.075 4.740 -0.000 0.000 0.331 277 N C -1.003 174.614 175.510 0.178 0.000 1.631 277 N CA -0.754 52.381 53.050 0.142 0.000 0.786 277 N CB 0.627 39.209 38.487 0.159 0.000 2.023 277 N HN 0.385 nan 8.380 nan 0.000 0.621 278 E N -1.292 118.954 120.200 0.076 0.000 2.887 278 E HA 0.254 4.604 4.350 -0.000 0.000 0.206 278 E C -0.051 176.513 176.600 -0.060 0.000 0.983 278 E CA -0.115 56.356 56.400 0.120 0.000 1.141 278 E CB 0.455 30.292 29.700 0.228 0.000 1.061 278 E HN 0.420 nan 8.360 nan 0.000 0.468 279 K N 0.177 120.369 120.400 -0.347 0.000 2.044 279 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 279 K C 0.321 176.760 176.600 -0.269 0.000 1.045 279 K CA 0.814 56.797 56.287 -0.507 0.000 0.951 279 K CB 0.160 31.983 32.500 -1.128 0.000 0.738 279 K HN 0.070 nan 8.250 nan 0.000 0.443 280 W N 1.649 122.981 121.300 0.054 0.000 2.313 280 W HA 0.320 4.980 4.660 -0.000 0.000 0.328 280 W C -0.261 176.260 176.519 0.003 0.000 1.197 280 W CA -1.082 56.263 57.345 0.001 0.000 1.235 280 W CB 0.746 30.184 29.460 -0.038 0.000 1.158 280 W HN -0.215 nan 8.180 nan 0.000 0.578 281 S N 2.858 118.688 115.700 0.217 0.000 2.526 281 S HA 0.490 4.960 4.470 -0.000 0.000 0.293 281 S C -2.181 172.474 174.600 0.091 0.000 1.092 281 S CA -1.241 57.026 58.200 0.111 0.000 0.980 281 S CB 1.598 64.849 63.200 0.084 0.000 1.048 281 S HN 0.277 nan 8.310 nan 0.000 0.483 282 P HA 0.336 nan 4.420 nan 0.000 0.276 282 P C -1.030 176.255 177.300 -0.025 0.000 1.252 282 P CA -0.641 62.466 63.100 0.012 0.000 0.802 282 P CB 0.545 32.243 31.700 -0.003 0.000 1.035 283 L N 2.353 123.496 121.223 -0.133 0.000 2.325 283 L HA 0.149 4.489 4.340 -0.000 0.000 0.284 283 L C 2.187 178.806 176.870 -0.418 0.000 1.089 283 L CA -0.334 54.281 54.840 -0.376 0.000 0.836 283 L CB 0.261 41.908 42.059 -0.686 0.000 1.184 283 L HN 0.421 nan 8.230 nan 0.000 0.444 284 L N 3.792 124.864 121.223 -0.252 0.000 1.990 284 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 284 L C 2.477 179.243 176.870 -0.173 0.000 1.072 284 L CA 2.080 56.848 54.840 -0.120 0.000 0.755 284 L CB -0.210 41.870 42.059 0.035 0.000 0.889 284 L HN 0.760 nan 8.230 nan 0.000 0.432 285 Y N -1.239 118.978 120.300 -0.138 0.000 2.274 285 Y HA -0.273 4.277 4.550 -0.000 0.000 0.290 285 Y C 2.523 178.204 175.900 -0.365 0.000 1.145 285 Y CA 1.375 59.324 58.100 -0.252 0.000 1.203 285 Y CB -1.055 37.228 38.460 -0.295 0.000 0.984 285 Y HN 0.286 nan 8.280 nan 0.000 0.533 286 Q N 0.462 119.920 119.800 -0.571 0.000 2.083 286 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 286 Q C 1.900 177.775 176.000 -0.209 0.000 0.969 286 Q CA 1.463 57.048 55.803 -0.363 0.000 0.838 286 Q CB 0.066 28.636 28.738 -0.281 0.000 0.900 286 Q HN 0.459 nan 8.270 nan 0.000 0.436 287 E N -0.027 120.056 120.200 -0.195 0.000 2.110 287 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 287 E C 2.149 178.675 176.600 -0.124 0.000 0.988 287 E CA 0.997 57.324 56.400 -0.121 0.000 0.804 287 E CB -0.265 29.381 29.700 -0.089 0.000 0.745 287 E HN 0.240 nan 8.360 nan 0.000 0.458 288 V N 1.653 121.483 119.914 -0.140 0.000 2.295 288 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 288 V C 2.445 178.411 176.094 -0.214 0.000 1.049 288 V CA 1.424 63.647 62.300 -0.129 0.000 1.024 288 V CB -0.458 31.303 31.823 -0.102 0.000 0.648 288 V HN 0.195 nan 8.190 nan 0.000 0.447 289 I N -0.416 119.941 120.570 -0.356 0.000 2.264 289 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 289 I C 2.673 178.612 176.117 -0.297 0.000 1.111 289 I CA 1.583 62.532 61.300 -0.585 0.000 1.382 289 I CB -0.352 37.176 38.000 -0.788 0.000 1.060 289 I HN 0.229 nan 8.210 nan 0.000 0.418 290 R N 0.541 120.943 120.500 -0.164 0.000 2.189 290 R HA -0.001 4.339 4.340 -0.000 0.000 0.218 290 R C 2.167 178.437 176.300 -0.051 0.000 1.074 290 R CA 0.923 56.980 56.100 -0.072 0.000 0.991 290 R CB -0.262 30.011 30.300 -0.045 0.000 0.883 290 R HN 0.302 nan 8.270 nan 0.000 0.457 291 A N 1.163 123.944 122.820 -0.065 0.000 2.248 291 A HA -0.073 4.247 4.320 -0.000 0.000 0.210 291 A C 1.110 178.691 177.584 -0.006 0.000 1.174 291 A CA 0.838 52.852 52.037 -0.038 0.000 0.750 291 A CB -0.213 18.762 19.000 -0.042 0.000 0.780 291 A HN 0.243 nan 8.150 nan 0.000 0.478 292 N N 0.419 119.120 118.700 0.002 0.000 2.336 292 N HA -0.052 4.687 4.740 -0.000 0.000 0.189 292 N C 1.348 176.899 175.510 0.069 0.000 1.113 292 N CA 0.778 53.866 53.050 0.063 0.000 0.858 292 N CB 0.048 38.607 38.487 0.120 0.000 0.970 292 N HN 0.785 nan 8.380 nan 0.000 0.471 293 K N 0.612 121.036 120.400 0.040 0.000 2.281 293 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 293 K C 1.498 178.124 176.600 0.042 0.000 1.046 293 K CA 1.301 57.613 56.287 0.042 0.000 0.938 293 K CB -0.253 32.261 32.500 0.024 0.000 0.737 293 K HN 0.013 nan 8.250 nan 0.000 0.458 294 S N 1.116 116.839 115.700 0.038 0.000 2.515 294 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 294 S C 1.859 176.490 174.600 0.050 0.000 0.987 294 S CA 0.386 58.608 58.200 0.036 0.000 0.936 294 S CB -0.301 62.914 63.200 0.025 0.000 0.766 294 S HN 0.252 nan 8.310 nan 0.000 0.528 295 L N 0.702 121.967 121.223 0.070 0.000 2.307 295 L HA 0.181 4.520 4.340 -0.000 0.000 0.211 295 L C 0.848 177.764 176.870 0.076 0.000 1.099 295 L CA -0.046 54.843 54.840 0.081 0.000 0.816 295 L CB -0.359 41.767 42.059 0.112 0.000 0.952 295 L HN 0.248 nan 8.230 nan 0.000 0.455 296 I N 0.000 120.615 120.570 0.075 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.340 61.300 0.067 0.000 1.566 296 I CB 0.000 38.039 38.000 0.065 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494