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 2pdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LRCTSHKDYP FHEEF 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 S N 0.778 116.459 115.700 -0.031 0.000 2.517 2 S HA 0.288 4.776 4.470 0.029 0.000 0.214 2 S C 0.654 175.261 174.600 0.013 0.000 0.991 2 S CA 0.054 58.242 58.200 -0.021 0.000 0.906 2 S CB 0.063 63.143 63.200 -0.200 0.000 0.789 2 S HN 0.720 nan 8.310 nan 0.000 0.513 3 R N 0.083 120.574 120.500 -0.016 0.000 2.807 3 R HA 0.658 5.016 4.340 0.029 0.000 0.276 3 R C -1.576 174.693 176.300 -0.051 0.000 0.979 3 R CA -0.726 55.347 56.100 -0.044 0.000 0.928 3 R CB 1.958 32.230 30.300 -0.047 0.000 1.191 3 R HN 0.275 nan 8.270 nan 0.000 0.471 4 I N 2.014 122.535 120.570 -0.083 0.000 2.474 4 I HA 0.233 4.420 4.170 0.029 0.000 0.294 4 I C -0.861 175.214 176.117 -0.070 0.000 1.005 4 I CA -1.258 60.000 61.300 -0.071 0.000 1.113 4 I CB 1.592 39.547 38.000 -0.075 0.000 1.289 4 I HN 0.437 nan 8.210 nan 0.000 0.436 5 L N 8.177 129.375 121.223 -0.042 0.000 2.418 5 L HA 0.334 4.692 4.340 0.029 0.000 0.274 5 L C -0.803 176.056 176.870 -0.018 0.000 1.135 5 L CA 0.475 55.301 54.840 -0.023 0.000 0.870 5 L CB 0.149 42.199 42.059 -0.014 0.000 1.154 5 L HN 0.490 nan 8.230 nan 0.000 0.462 6 L N 4.086 125.309 121.223 0.001 0.000 2.454 6 L HA 0.289 4.647 4.340 0.029 0.000 0.256 6 L C 1.262 178.150 176.870 0.029 0.000 1.136 6 L CA -0.580 54.273 54.840 0.020 0.000 0.804 6 L CB 0.529 42.622 42.059 0.058 0.000 1.181 6 L HN 0.776 nan 8.230 nan 0.000 0.469 7 N N 0.397 119.120 118.700 0.037 0.000 2.571 7 N HA -0.168 4.590 4.740 0.029 0.000 0.189 7 N C 0.620 176.168 175.510 0.063 0.000 1.154 7 N CA 0.579 53.656 53.050 0.045 0.000 0.907 7 N CB -0.442 38.075 38.487 0.051 0.000 0.977 7 N HN 0.661 nan 8.380 nan 0.000 0.449 8 N N -1.049 117.688 118.700 0.062 0.000 2.203 8 N HA 0.139 4.897 4.740 0.029 0.000 0.207 8 N C 1.075 176.610 175.510 0.042 0.000 1.130 8 N CA 0.423 53.509 53.050 0.059 0.000 0.861 8 N CB -0.170 38.340 38.487 0.038 0.000 1.005 8 N HN 0.258 nan 8.380 nan 0.000 0.507 9 G N -0.680 108.144 108.800 0.039 0.000 2.179 9 G HA2 -0.209 3.769 3.960 0.029 0.000 0.260 9 G HA3 -0.209 3.769 3.960 0.029 0.000 0.260 9 G C 0.254 175.175 174.900 0.035 0.000 0.977 9 G CA 0.321 45.438 45.100 0.030 0.000 0.641 9 G HN 0.838 nan 8.290 nan 0.000 0.533 10 A N -0.186 122.668 122.820 0.057 0.000 2.279 10 A HA 0.743 5.081 4.320 0.029 0.000 0.303 10 A C 0.305 177.940 177.584 0.085 0.000 1.108 10 A CA -0.314 51.777 52.037 0.091 0.000 0.830 10 A CB 0.724 19.813 19.000 0.148 0.000 1.106 10 A HN 0.221 nan 8.150 nan 0.000 0.493 11 K N 1.334 121.786 120.400 0.086 0.000 2.235 11 K HA 0.402 4.740 4.320 0.029 0.000 0.266 11 K C -1.002 175.548 176.600 -0.084 0.000 0.980 11 K CA -0.115 56.175 56.287 0.006 0.000 0.849 11 K CB 1.743 34.245 32.500 0.003 0.000 1.098 11 K HN 0.807 nan 8.250 nan 0.000 0.445 12 M N 4.343 123.751 119.600 -0.319 0.000 2.205 12 M HA 0.307 4.804 4.480 0.029 0.000 0.344 12 M C -2.522 173.480 176.300 -0.496 0.000 1.085 12 M CA -1.824 52.955 55.300 -0.868 0.000 1.001 12 M CB 1.688 33.703 32.600 -0.975 0.000 1.626 12 M HN 0.109 nan 8.290 nan 0.000 0.442 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C 0.492 177.812 177.300 0.033 0.000 1.205 13 P CA 0.074 63.134 63.100 -0.066 0.000 0.765 13 P CB 0.197 31.960 31.700 0.105 0.000 0.828 14 I N 0.844 121.458 120.570 0.075 0.000 2.928 14 I HA 0.068 4.255 4.170 0.029 0.000 0.266 14 I C 0.298 176.492 176.117 0.128 0.000 1.234 14 I CA 0.929 62.273 61.300 0.073 0.000 1.483 14 I CB -0.135 37.883 38.000 0.030 0.000 1.097 14 I HN 0.101 nan 8.210 nan 0.000 0.455 15 L N 2.317 123.661 121.223 0.203 0.000 2.319 15 L HA 0.858 5.216 4.340 0.029 0.000 0.281 15 L C -0.147 176.885 176.870 0.269 0.000 1.005 15 L CA -0.223 54.723 54.840 0.176 0.000 0.828 15 L CB 1.101 43.203 42.059 0.073 0.000 1.227 15 L HN 0.126 nan 8.230 nan 0.000 0.415 16 G N 3.659 112.522 108.800 0.105 0.000 2.816 16 G HA2 0.560 4.538 3.960 0.029 0.000 0.288 16 G HA3 0.560 4.538 3.960 0.029 0.000 0.288 16 G C -1.878 173.125 174.900 0.172 0.000 1.334 16 G CA -0.799 44.274 45.100 -0.045 0.000 0.978 16 G HN 0.579 nan 8.290 nan 0.000 0.493 17 L N 1.255 122.535 121.223 0.094 0.000 2.272 17 L HA 0.687 5.045 4.340 0.029 0.000 0.289 17 L C 0.821 177.684 176.870 -0.012 0.000 1.032 17 L CA -0.312 54.517 54.840 -0.017 0.000 0.810 17 L CB 0.850 42.751 42.059 -0.264 0.000 1.205 17 L HN 0.642 nan 8.230 nan 0.000 0.422 18 G N 2.056 110.872 108.800 0.027 0.000 2.483 18 G HA2 0.399 4.377 3.960 0.029 0.000 0.248 18 G HA3 0.399 4.377 3.960 0.029 0.000 0.248 18 G C 0.447 175.365 174.900 0.030 0.000 1.248 18 G CA 0.334 45.469 45.100 0.059 0.000 0.838 18 G HN 0.809 nan 8.290 nan 0.000 0.566 19 T N -2.279 112.310 114.554 0.058 0.000 3.144 19 T HA 0.062 4.430 4.350 0.029 0.000 0.290 19 T C 0.079 174.719 174.700 -0.100 0.000 0.966 19 T CA -0.559 61.555 62.100 0.024 0.000 0.907 19 T CB -0.116 68.823 68.868 0.118 0.000 1.152 19 T HN 0.467 nan 8.240 nan 0.000 0.532 20 W N 3.812 124.772 121.300 -0.565 0.000 2.308 20 W HA 0.443 5.123 4.660 0.033 0.000 0.324 20 W C 0.501 176.785 176.519 -0.392 0.000 1.387 20 W CA -0.460 56.329 57.345 -0.927 0.000 1.250 20 W CB 0.050 28.910 29.460 -1.001 0.000 1.257 20 W HN 0.426 nan 8.180 nan 0.000 0.554 21 K N 2.213 122.346 120.400 -0.445 0.000 3.512 21 K HA -0.180 4.157 4.320 0.029 0.000 0.309 21 K C 0.161 176.612 176.600 -0.247 0.000 1.350 21 K CA 1.034 57.042 56.287 -0.465 0.000 0.960 21 K CB -1.890 30.129 32.500 -0.802 0.000 1.290 21 K HN 0.386 nan 8.250 nan 0.000 0.454 22 S N 2.481 118.088 115.700 -0.154 0.000 2.430 22 S HA 0.225 4.713 4.470 0.029 0.000 0.282 22 S C -2.153 172.417 174.600 -0.050 0.000 1.186 22 S CA -0.893 57.251 58.200 -0.093 0.000 1.060 22 S CB 0.594 63.758 63.200 -0.061 0.000 0.966 22 S HN 0.000 nan 8.310 nan 0.000 0.501 23 P HA 0.126 nan 4.420 nan 0.000 0.267 23 P C -1.915 175.381 177.300 -0.006 0.000 1.200 23 P CA -1.265 61.820 63.100 -0.025 0.000 0.772 23 P CB 0.024 31.705 31.700 -0.033 0.000 0.855 24 P HA -0.141 nan 4.420 nan 0.000 0.219 24 P C 1.485 178.788 177.300 0.005 0.000 1.146 24 P CA 1.709 64.818 63.100 0.016 0.000 0.808 24 P CB -0.409 31.306 31.700 0.026 0.000 0.779 25 G N -0.995 107.804 108.800 -0.001 0.000 2.535 25 G HA2 -0.218 3.760 3.960 0.029 0.000 0.218 25 G HA3 -0.218 3.760 3.960 0.029 0.000 0.218 25 G C 1.291 176.184 174.900 -0.012 0.000 1.122 25 G CA 0.720 45.816 45.100 -0.006 0.000 0.769 25 G HN 0.315 nan 8.290 nan 0.000 0.549 26 Q N -1.896 117.895 119.800 -0.016 0.000 2.123 26 Q HA 0.269 4.626 4.340 0.029 0.000 0.244 26 Q C 1.939 177.923 176.000 -0.027 0.000 0.769 26 Q CA -0.207 55.581 55.803 -0.024 0.000 0.938 26 Q CB 0.667 29.386 28.738 -0.033 0.000 1.170 26 Q HN 0.173 nan 8.270 nan 0.000 0.469 27 V N 0.228 120.130 119.914 -0.021 0.000 2.667 27 V HA -0.183 3.955 4.120 0.029 0.000 0.252 27 V C 1.557 177.638 176.094 -0.022 0.000 1.065 27 V CA 2.277 64.564 62.300 -0.022 0.000 1.083 27 V CB -0.036 31.784 31.823 -0.004 0.000 0.692 27 V HN 0.424 nan 8.190 nan 0.000 0.468 28 T N 0.013 114.559 114.554 -0.014 0.000 2.708 28 T HA -0.138 4.229 4.350 0.029 0.000 0.266 28 T C 1.809 176.495 174.700 -0.023 0.000 1.037 28 T CA 1.597 63.689 62.100 -0.014 0.000 1.146 28 T CB -0.223 68.640 68.868 -0.007 0.000 0.865 28 T HN 0.474 nan 8.240 nan 0.000 0.435 29 E N 1.391 121.577 120.200 -0.024 0.000 2.077 29 E HA -0.046 4.322 4.350 0.029 0.000 0.193 29 E C 2.551 179.125 176.600 -0.043 0.000 0.989 29 E CA 1.157 57.541 56.400 -0.028 0.000 0.800 29 E CB -0.734 28.952 29.700 -0.023 0.000 0.746 29 E HN 0.504 nan 8.360 nan 0.000 0.452 30 A N 1.056 123.845 122.820 -0.053 0.000 1.892 30 A HA -0.193 4.145 4.320 0.029 0.000 0.218 30 A C 2.649 180.165 177.584 -0.113 0.000 1.188 30 A CA 1.973 53.961 52.037 -0.082 0.000 0.631 30 A CB -0.825 18.125 19.000 -0.084 0.000 0.822 30 A HN 0.160 nan 8.150 nan 0.000 0.447 31 V N -0.177 119.683 119.914 -0.089 0.000 2.358 31 V HA -0.250 3.887 4.120 0.029 0.000 0.246 31 V C 2.448 178.496 176.094 -0.077 0.000 1.047 31 V CA 2.350 64.594 62.300 -0.093 0.000 1.035 31 V CB -0.689 31.104 31.823 -0.050 0.000 0.658 31 V HN 0.549 nan 8.190 nan 0.000 0.452 32 K N -0.262 120.106 120.400 -0.052 0.000 2.057 32 K HA -0.140 4.197 4.320 0.029 0.000 0.207 32 K C 2.068 178.643 176.600 -0.041 0.000 1.049 32 K CA 1.410 57.675 56.287 -0.037 0.000 0.931 32 K CB -0.419 32.066 32.500 -0.025 0.000 0.714 32 K HN 0.295 nan 8.250 nan 0.000 0.440 33 V N 1.198 121.082 119.914 -0.051 0.000 2.358 33 V HA -0.257 3.881 4.120 0.029 0.000 0.246 33 V C 2.291 178.352 176.094 -0.054 0.000 1.047 33 V CA 1.982 64.257 62.300 -0.042 0.000 1.035 33 V CB -0.616 31.185 31.823 -0.037 0.000 0.658 33 V HN 0.381 nan 8.190 nan 0.000 0.452 34 A N 0.047 122.786 122.820 -0.134 0.000 1.883 34 A HA -0.226 4.111 4.320 0.029 0.000 0.217 34 A C 2.172 179.739 177.584 -0.028 0.000 1.186 34 A CA 2.191 54.097 52.037 -0.217 0.000 0.624 34 A CB -0.600 18.052 19.000 -0.580 0.000 0.822 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 I N -0.203 120.341 120.570 -0.042 0.000 2.286 35 I HA -0.237 3.951 4.170 0.029 0.000 0.248 35 I C 1.811 177.913 176.117 -0.025 0.000 1.115 35 I CA 1.445 62.737 61.300 -0.013 0.000 1.392 35 I CB -0.479 37.516 38.000 -0.008 0.000 1.065 35 I HN 0.260 nan 8.210 nan 0.000 0.418 36 D N 0.449 120.836 120.400 -0.022 0.000 2.144 36 D HA -0.132 4.525 4.640 0.029 0.000 0.199 36 D C 2.020 178.307 176.300 -0.023 0.000 0.984 36 D CA 1.573 55.564 54.000 -0.015 0.000 0.834 36 D CB -0.164 40.632 40.800 -0.007 0.000 0.955 36 D HN 0.363 nan 8.370 nan 0.000 0.465 37 V N -3.590 116.305 119.914 -0.030 0.000 3.633 37 V HA 0.575 4.712 4.120 0.029 0.000 0.283 37 V C 1.276 177.218 176.094 -0.253 0.000 1.305 37 V CA 0.719 62.989 62.300 -0.051 0.000 1.153 37 V CB 0.282 32.124 31.823 0.031 0.000 0.950 37 V HN 0.235 nan 8.190 nan 0.000 0.432 38 G N -1.217 107.385 108.800 -0.330 0.000 2.260 38 G HA2 -0.188 3.790 3.960 0.029 0.000 0.179 38 G HA3 -0.188 3.790 3.960 0.029 0.000 0.179 38 G C -0.266 174.219 174.900 -0.693 0.000 1.002 38 G CA -0.173 44.631 45.100 -0.493 0.000 0.677 38 G HN 0.479 nan 8.290 nan 0.000 0.486 39 Y N 1.146 120.981 120.300 -0.776 0.000 2.511 39 Y HA 0.521 5.089 4.550 0.029 0.000 0.332 39 Y C 1.747 177.609 175.900 -0.064 0.000 1.177 39 Y CA 0.112 58.004 58.100 -0.347 0.000 1.422 39 Y CB 0.674 39.019 38.460 -0.193 0.000 1.271 39 Y HN -0.017 nan 8.280 nan 0.000 0.550 40 R N 0.808 121.452 120.500 0.241 0.000 2.509 40 R HA 0.055 4.413 4.340 0.029 0.000 0.297 40 R C -0.508 175.988 176.300 0.326 0.000 0.951 40 R CA 0.018 56.254 56.100 0.226 0.000 1.103 40 R CB 0.158 30.569 30.300 0.186 0.000 1.283 40 R HN 0.762 nan 8.270 nan 0.000 0.534 41 H N 0.773 119.998 119.070 0.258 0.000 2.589 41 H HA 0.382 4.955 4.556 0.029 0.000 0.335 41 H C -0.944 174.536 175.328 0.254 0.000 1.019 41 H CA -0.630 55.587 56.048 0.282 0.000 1.213 41 H CB 1.080 30.984 29.762 0.237 0.000 1.472 41 H HN -0.194 nan 8.280 nan 0.000 0.508 42 I N 4.555 125.346 120.570 0.368 0.000 2.436 42 I HA 0.101 4.289 4.170 0.029 0.000 0.289 42 I C -0.333 175.933 176.117 0.247 0.000 1.010 42 I CA -0.609 60.800 61.300 0.183 0.000 1.098 42 I CB 1.322 39.396 38.000 0.123 0.000 1.266 42 I HN 0.728 nan 8.210 nan 0.000 0.434 43 D N 5.419 125.907 120.400 0.147 0.000 2.317 43 D HA 0.486 5.144 4.640 0.029 0.000 0.234 43 D C -0.763 175.670 176.300 0.222 0.000 1.112 43 D CA 0.137 54.256 54.000 0.198 0.000 0.840 43 D CB 0.858 41.756 40.800 0.163 0.000 1.078 43 D HN 0.508 nan 8.370 nan 0.000 0.486 44 C N 2.819 122.237 119.300 0.197 0.000 2.822 44 C HA 1.035 5.513 4.460 0.029 0.000 0.341 44 C C -0.328 174.655 174.990 -0.012 0.000 1.301 44 C CA -0.614 58.519 59.018 0.191 0.000 1.706 44 C CB 1.020 28.833 27.740 0.123 0.000 2.178 44 C HN 0.784 nan 8.230 nan 0.000 0.481 45 A N -0.783 121.910 122.820 -0.211 0.000 2.577 45 A HA 0.569 4.907 4.320 0.029 0.000 0.297 45 A C -0.078 177.343 177.584 -0.272 0.000 1.060 45 A CA -0.267 51.474 52.037 -0.492 0.000 0.697 45 A CB 0.211 18.415 19.000 -1.327 0.000 1.281 45 A HN 1.084 nan 8.150 nan 0.000 0.402 46 H N 1.710 120.674 119.070 -0.176 0.000 2.387 46 H HA -0.108 4.466 4.556 0.029 0.000 0.299 46 H C 1.517 176.688 175.328 -0.261 0.000 1.099 46 H CA 3.038 59.019 56.048 -0.111 0.000 1.315 46 H CB 0.339 30.080 29.762 -0.035 0.000 1.380 46 H HN 0.465 nan 8.280 nan 0.000 0.513 47 V N 0.146 119.690 119.914 -0.618 0.000 2.913 47 V HA -0.185 3.952 4.120 0.029 0.000 0.260 47 V C 1.086 176.954 176.094 -0.377 0.000 1.098 47 V CA 1.207 62.860 62.300 -1.079 0.000 1.121 47 V CB -0.787 30.091 31.823 -1.575 0.000 0.714 47 V HN 0.507 nan 8.190 nan 0.000 0.487 48 Y N -0.155 120.055 120.300 -0.151 0.000 2.583 48 Y HA 0.174 4.743 4.550 0.031 0.000 0.293 48 Y C 1.645 177.569 175.900 0.040 0.000 1.157 48 Y CA -0.590 57.536 58.100 0.044 0.000 1.315 48 Y CB -0.633 37.907 38.460 0.134 0.000 1.021 48 Y HN 0.316 nan 8.280 nan 0.000 0.536 49 Q N 0.812 120.671 119.800 0.098 0.000 2.435 49 Q HA -0.294 4.064 4.340 0.029 0.000 0.286 49 Q C 0.123 176.187 176.000 0.106 0.000 1.229 49 Q CA 1.321 57.173 55.803 0.083 0.000 0.884 49 Q CB -2.440 26.380 28.738 0.137 0.000 1.245 49 Q HN 0.942 nan 8.270 nan 0.000 0.488 50 N N -2.885 115.889 118.700 0.123 0.000 2.184 50 N HA 0.117 4.875 4.740 0.029 0.000 0.234 50 N C 0.692 176.259 175.510 0.094 0.000 1.282 50 N CA -0.355 52.757 53.050 0.102 0.000 0.877 50 N CB 0.413 38.962 38.487 0.103 0.000 1.184 50 N HN 0.080 nan 8.380 nan 0.000 0.510 51 E N 1.397 121.657 120.200 0.099 0.000 2.110 51 E HA -0.141 4.226 4.350 0.029 0.000 0.193 51 E C 1.224 177.860 176.600 0.060 0.000 0.988 51 E CA 0.748 57.199 56.400 0.085 0.000 0.804 51 E CB -0.071 29.685 29.700 0.094 0.000 0.745 51 E HN 0.405 nan 8.360 nan 0.000 0.458 52 N N 0.823 119.559 118.700 0.060 0.000 2.036 52 N HA -0.236 4.521 4.740 0.029 0.000 0.199 52 N C 1.699 177.227 175.510 0.031 0.000 1.036 52 N CA 1.646 54.721 53.050 0.043 0.000 0.870 52 N CB -0.081 38.434 38.487 0.046 0.000 1.055 52 N HN 0.153 nan 8.380 nan 0.000 0.436 53 E N 0.171 120.392 120.200 0.035 0.000 2.152 53 E HA -0.043 4.324 4.350 0.029 0.000 0.192 53 E C 2.088 178.699 176.600 0.019 0.000 0.983 53 E CA 0.250 56.664 56.400 0.024 0.000 0.818 53 E CB -0.030 29.685 29.700 0.025 0.000 0.758 53 E HN 0.140 nan 8.360 nan 0.000 0.467 54 V N 0.302 120.234 119.914 0.029 0.000 2.358 54 V HA -0.176 3.961 4.120 0.029 0.000 0.246 54 V C 2.245 178.345 176.094 0.011 0.000 1.047 54 V CA 1.966 64.280 62.300 0.023 0.000 1.035 54 V CB -0.999 30.849 31.823 0.043 0.000 0.658 54 V HN 0.432 nan 8.190 nan 0.000 0.452 55 G N -0.307 108.499 108.800 0.010 0.000 2.432 55 G HA2 -0.190 3.788 3.960 0.029 0.000 0.219 55 G HA3 -0.190 3.788 3.960 0.029 0.000 0.219 55 G C 1.673 176.569 174.900 -0.005 0.000 1.135 55 G CA 1.120 46.218 45.100 -0.004 0.000 0.767 55 G HN 0.367 nan 8.290 nan 0.000 0.550 56 V N 1.503 121.417 119.914 0.001 0.000 2.287 56 V HA -0.189 3.949 4.120 0.029 0.000 0.248 56 V C 3.326 179.417 176.094 -0.005 0.000 1.053 56 V CA 2.191 64.491 62.300 -0.001 0.000 1.027 56 V CB -0.847 30.977 31.823 0.003 0.000 0.646 56 V HN 0.482 nan 8.190 nan 0.000 0.447 57 A N -0.314 122.503 122.820 -0.006 0.000 1.877 57 A HA -0.164 4.173 4.320 0.029 0.000 0.216 57 A C 2.171 179.749 177.584 -0.011 0.000 1.186 57 A CA 1.919 53.950 52.037 -0.010 0.000 0.620 57 A CB -0.540 18.451 19.000 -0.014 0.000 0.822 57 A HN 0.504 nan 8.150 nan 0.000 0.443 58 I N -0.514 120.049 120.570 -0.011 0.000 2.179 58 I HA -0.334 3.854 4.170 0.029 0.000 0.242 58 I C 2.830 178.938 176.117 -0.015 0.000 1.088 58 I CA 1.922 63.214 61.300 -0.014 0.000 1.357 58 I CB -0.391 37.596 38.000 -0.021 0.000 1.051 58 I HN 0.568 nan 8.210 nan 0.000 0.409 59 Q N 1.079 120.869 119.800 -0.016 0.000 2.096 59 Q HA -0.305 4.052 4.340 0.029 0.000 0.204 59 Q C 2.152 178.146 176.000 -0.009 0.000 0.982 59 Q CA 2.182 57.976 55.803 -0.014 0.000 0.850 59 Q CB -0.135 28.595 28.738 -0.013 0.000 0.901 59 Q HN 0.529 nan 8.270 nan 0.000 0.422 60 E N -0.440 119.755 120.200 -0.008 0.000 2.107 60 E HA -0.163 4.204 4.350 0.029 0.000 0.191 60 E C 1.699 178.296 176.600 -0.005 0.000 0.982 60 E CA 0.766 57.162 56.400 -0.006 0.000 0.809 60 E CB 0.202 29.898 29.700 -0.006 0.000 0.756 60 E HN 0.180 nan 8.360 nan 0.000 0.459 61 K N 0.454 120.850 120.400 -0.006 0.000 2.288 61 K HA -0.059 4.279 4.320 0.029 0.000 0.201 61 K C 2.194 178.794 176.600 -0.001 0.000 1.048 61 K CA 0.412 56.697 56.287 -0.004 0.000 0.956 61 K CB -0.116 32.382 32.500 -0.004 0.000 0.746 61 K HN 0.274 nan 8.250 nan 0.000 0.461 62 L N 0.215 121.436 121.223 -0.003 0.000 2.046 62 L HA -0.162 4.196 4.340 0.029 0.000 0.208 62 L C 2.473 179.343 176.870 0.000 0.000 1.077 62 L CA 1.352 56.192 54.840 -0.001 0.000 0.747 62 L CB -0.249 41.807 42.059 -0.005 0.000 0.896 62 L HN 0.081 nan 8.230 nan 0.000 0.432 63 R N -0.227 120.272 120.500 -0.002 0.000 2.115 63 R HA -0.108 4.250 4.340 0.029 0.000 0.226 63 R C 1.989 178.289 176.300 0.000 0.000 1.100 63 R CA 0.896 56.996 56.100 -0.001 0.000 0.980 63 R CB -0.106 30.192 30.300 -0.002 0.000 0.875 63 R HN 0.350 nan 8.270 nan 0.000 0.445 64 E N 0.577 120.777 120.200 0.000 0.000 2.478 64 E HA -0.107 4.260 4.350 0.029 0.000 0.198 64 E C -0.112 176.490 176.600 0.002 0.000 1.046 64 E CA 0.156 56.557 56.400 0.001 0.000 0.870 64 E CB 0.219 29.919 29.700 -0.000 0.000 0.818 64 E HN 0.243 nan 8.360 nan 0.000 0.527 65 Q N -1.204 118.598 119.800 0.003 0.000 2.502 65 Q HA -0.199 4.159 4.340 0.029 0.000 0.273 65 Q C 0.856 176.859 176.000 0.006 0.000 1.127 65 Q CA 0.268 56.074 55.803 0.005 0.000 0.952 65 Q CB -1.792 26.949 28.738 0.005 0.000 1.333 65 Q HN 0.204 nan 8.270 nan 0.000 0.494 66 V N -1.176 118.741 119.914 0.005 0.000 2.535 66 V HA -0.022 4.116 4.120 0.029 0.000 0.246 66 V C 1.016 177.115 176.094 0.009 0.000 1.045 66 V CA 1.590 63.893 62.300 0.005 0.000 1.058 66 V CB 0.547 32.371 31.823 0.002 0.000 0.689 66 V HN 0.378 nan 8.190 nan 0.000 0.461 67 V N -3.083 116.837 119.914 0.011 0.000 3.159 67 V HA 0.605 4.742 4.120 0.029 0.000 0.308 67 V C -1.038 175.067 176.094 0.018 0.000 1.190 67 V CA -1.349 60.962 62.300 0.017 0.000 1.037 67 V CB 2.195 34.032 31.823 0.022 0.000 1.060 67 V HN 0.132 nan 8.190 nan 0.000 0.437 68 K N 0.518 120.933 120.400 0.025 0.000 2.156 68 K HA 0.550 4.888 4.320 0.029 0.000 0.250 68 K C 0.660 177.281 176.600 0.035 0.000 0.955 68 K CA -0.956 55.347 56.287 0.028 0.000 0.855 68 K CB 2.048 34.567 32.500 0.031 0.000 1.101 68 K HN 0.746 nan 8.250 nan 0.000 0.434 69 R N 1.865 122.385 120.500 0.033 0.000 2.119 69 R HA -0.218 4.139 4.340 0.029 0.000 0.246 69 R C 0.985 177.333 176.300 0.079 0.000 1.146 69 R CA 2.070 58.189 56.100 0.033 0.000 0.962 69 R CB -0.240 30.083 30.300 0.040 0.000 0.863 69 R HN 0.668 nan 8.270 nan 0.000 0.442 70 E N 0.115 120.376 120.200 0.101 0.000 2.204 70 E HA -0.161 4.206 4.350 0.029 0.000 0.195 70 E C 1.658 178.323 176.600 0.108 0.000 0.990 70 E CA 1.638 58.109 56.400 0.117 0.000 0.821 70 E CB -0.049 29.697 29.700 0.077 0.000 0.750 70 E HN 0.578 nan 8.360 nan 0.000 0.477 71 E N -0.096 120.157 120.200 0.088 0.000 2.371 71 E HA 0.046 4.413 4.350 0.029 0.000 0.194 71 E C 0.105 176.779 176.600 0.123 0.000 1.012 71 E CA -0.018 56.437 56.400 0.093 0.000 0.860 71 E CB 0.228 29.968 29.700 0.067 0.000 0.811 71 E HN 0.207 nan 8.360 nan 0.000 0.502 72 L N 0.736 122.026 121.223 0.112 0.000 2.375 72 L HA 0.273 4.630 4.340 0.029 0.000 0.271 72 L C -0.471 176.502 176.870 0.172 0.000 1.107 72 L CA -0.478 54.439 54.840 0.128 0.000 0.806 72 L CB 0.648 42.740 42.059 0.056 0.000 1.146 72 L HN -0.014 nan 8.230 nan 0.000 0.447 73 F N 4.049 124.040 119.950 0.069 0.000 2.552 73 F HA 0.443 4.987 4.527 0.029 0.000 0.369 73 F C -0.519 175.323 175.800 0.070 0.000 1.112 73 F CA -0.647 57.377 58.000 0.040 0.000 1.129 73 F CB 0.583 39.572 39.000 -0.019 0.000 1.360 73 F HN 0.088 nan 8.300 nan 0.000 0.473 74 I N 6.290 126.798 120.570 -0.104 0.000 2.336 74 I HA 0.356 4.544 4.170 0.029 0.000 0.292 74 I C -0.341 175.748 176.117 -0.047 0.000 0.991 74 I CA -0.830 60.464 61.300 -0.009 0.000 1.227 74 I CB 1.177 39.127 38.000 -0.084 0.000 1.366 74 I HN 0.085 nan 8.210 nan 0.000 0.466 75 V N 5.504 125.497 119.914 0.133 0.000 2.435 75 V HA 0.591 4.729 4.120 0.029 0.000 0.290 75 V C 0.245 176.409 176.094 0.117 0.000 1.030 75 V CA -0.257 62.130 62.300 0.145 0.000 0.881 75 V CB 1.775 33.771 31.823 0.287 0.000 0.983 75 V HN 0.911 nan 8.190 nan 0.000 0.445 76 S N 3.750 119.529 115.700 0.132 0.000 2.732 76 S HA 0.777 5.265 4.470 0.029 0.000 0.293 76 S C -1.420 173.187 174.600 0.012 0.000 1.159 76 S CA -0.841 57.430 58.200 0.118 0.000 0.847 76 S CB 1.998 65.312 63.200 0.191 0.000 1.169 76 S HN 0.725 nan 8.310 nan 0.000 0.501 77 K N 1.220 121.544 120.400 -0.126 0.000 2.501 77 K HA 0.443 4.781 4.320 0.029 0.000 0.252 77 K C -1.630 174.808 176.600 -0.271 0.000 0.934 77 K CA -0.781 55.270 56.287 -0.393 0.000 0.797 77 K CB 1.933 34.152 32.500 -0.469 0.000 1.270 77 K HN 0.424 nan 8.250 nan 0.000 0.431 78 L N 3.723 124.634 121.223 -0.521 0.000 2.433 78 L HA 0.152 4.510 4.340 0.029 0.000 0.275 78 L C -0.258 176.733 176.870 0.202 0.000 1.128 78 L CA 0.103 54.858 54.840 -0.140 0.000 0.875 78 L CB 0.083 42.001 42.059 -0.234 0.000 1.171 78 L HN 0.646 nan 8.230 nan 0.000 0.463 79 W N 5.926 127.336 121.300 0.184 0.000 2.126 79 W HA 0.077 4.761 4.660 0.041 0.000 0.346 79 W C 0.854 177.453 176.519 0.134 0.000 1.279 79 W CA -0.913 56.517 57.345 0.142 0.000 1.259 79 W CB 1.248 30.765 29.460 0.095 0.000 1.133 79 W HN 0.666 nan 8.180 nan 0.000 0.592 80 C N 1.517 119.901 119.300 -1.526 0.000 2.409 80 C HA -0.201 4.277 4.460 0.029 0.000 0.284 80 C C 2.435 176.875 174.990 -0.918 0.000 1.354 80 C CA 1.833 59.909 59.018 -1.570 0.000 1.787 80 C CB -1.838 24.186 27.740 -2.859 0.000 1.900 80 C HN 0.732 nan 8.230 nan 0.000 0.520 81 T N -3.594 110.609 114.554 -0.583 0.000 3.169 81 T HA 0.062 4.429 4.350 0.029 0.000 0.250 81 T C 0.503 174.957 174.700 -0.411 0.000 1.111 81 T CA 0.546 62.436 62.100 -0.350 0.000 1.010 81 T CB -0.498 68.240 68.868 -0.217 0.000 0.984 81 T HN 0.600 nan 8.240 nan 0.000 0.537 82 Y N -0.309 120.043 120.300 0.087 0.000 2.696 82 Y HA 0.418 4.984 4.550 0.027 0.000 0.260 82 Y C 1.718 177.711 175.900 0.154 0.000 1.165 82 Y CA -1.333 56.844 58.100 0.128 0.000 1.189 82 Y CB -0.358 38.182 38.460 0.133 0.000 1.180 82 Y HN 0.419 nan 8.280 nan 0.000 0.538 83 H N -0.279 118.816 119.070 0.040 0.000 2.547 83 H HA 0.011 4.577 4.556 0.017 0.000 0.272 83 H C 0.147 175.510 175.328 0.057 0.000 0.989 83 H CA 0.100 56.168 56.048 0.034 0.000 1.214 83 H CB 0.493 30.242 29.762 -0.021 0.000 1.389 83 H HN 0.317 nan 8.280 nan 0.000 0.577 84 E N 1.117 121.420 120.200 0.172 0.000 2.414 84 E HA -0.035 4.333 4.350 0.029 0.000 0.263 84 E C 0.975 177.634 176.600 0.098 0.000 1.000 84 E CA 0.044 56.514 56.400 0.116 0.000 0.914 84 E CB 0.794 30.550 29.700 0.094 0.000 0.948 84 E HN 0.243 nan 8.360 nan 0.000 0.444 85 K N 1.789 122.232 120.400 0.072 0.000 2.103 85 K HA -0.146 4.192 4.320 0.029 0.000 0.207 85 K C 1.779 178.407 176.600 0.048 0.000 1.048 85 K CA 1.303 57.620 56.287 0.051 0.000 0.930 85 K CB -0.093 32.431 32.500 0.039 0.000 0.716 85 K HN 0.653 nan 8.250 nan 0.000 0.444 86 G N 0.580 109.412 108.800 0.053 0.000 2.776 86 G HA2 -0.098 3.880 3.960 0.029 0.000 0.209 86 G HA3 -0.098 3.880 3.960 0.029 0.000 0.209 86 G C 1.194 176.133 174.900 0.064 0.000 1.145 86 G CA 0.236 45.365 45.100 0.048 0.000 0.791 86 G HN 0.121 nan 8.290 nan 0.000 0.530 87 L N -0.328 120.952 121.223 0.095 0.000 2.609 87 L HA 0.154 4.512 4.340 0.029 0.000 0.230 87 L C 2.443 179.381 176.870 0.114 0.000 1.087 87 L CA -0.103 54.821 54.840 0.141 0.000 0.874 87 L CB 0.358 42.561 42.059 0.240 0.000 1.114 87 L HN 0.004 nan 8.230 nan 0.000 0.488 88 V N 0.571 120.535 119.914 0.083 0.000 2.343 88 V HA -0.292 3.845 4.120 0.029 0.000 0.247 88 V C 2.546 178.640 176.094 0.001 0.000 1.051 88 V CA 1.872 64.208 62.300 0.060 0.000 1.036 88 V CB -0.408 31.441 31.823 0.044 0.000 0.654 88 V HN 0.409 nan 8.190 nan 0.000 0.451 89 K N 0.157 120.543 120.400 -0.023 0.000 2.057 89 K HA -0.138 4.200 4.320 0.029 0.000 0.207 89 K C 2.189 178.734 176.600 -0.092 0.000 1.049 89 K CA 1.542 57.789 56.287 -0.066 0.000 0.931 89 K CB -0.579 31.890 32.500 -0.052 0.000 0.714 89 K HN 0.501 nan 8.250 nan 0.000 0.440 90 G N 0.432 109.192 108.800 -0.067 0.000 2.418 90 G HA2 -0.269 3.709 3.960 0.029 0.000 0.217 90 G HA3 -0.269 3.709 3.960 0.029 0.000 0.217 90 G C 1.549 176.341 174.900 -0.181 0.000 1.158 90 G CA 0.956 46.003 45.100 -0.089 0.000 0.771 90 G HN 0.431 nan 8.290 nan 0.000 0.545 91 A N -0.213 122.460 122.820 -0.244 0.000 1.933 91 A HA -0.108 4.230 4.320 0.029 0.000 0.218 91 A C 2.590 180.005 177.584 -0.282 0.000 1.175 91 A CA 1.849 53.616 52.037 -0.451 0.000 0.628 91 A CB -1.159 17.525 19.000 -0.527 0.000 0.814 91 A HN 0.520 nan 8.150 nan 0.000 0.444 92 C N -0.451 118.720 119.300 -0.214 0.000 2.453 92 C HA -0.105 4.373 4.460 0.029 0.000 0.277 92 C C 2.782 177.587 174.990 -0.309 0.000 1.262 92 C CA 1.502 60.285 59.018 -0.391 0.000 1.718 92 C CB -1.358 26.064 27.740 -0.530 0.000 2.031 92 C HN 0.675 nan 8.230 nan 0.000 0.480 93 Q N 0.366 120.034 119.800 -0.220 0.000 2.170 93 Q HA -0.217 4.140 4.340 0.029 0.000 0.203 93 Q C 2.119 178.036 176.000 -0.139 0.000 0.976 93 Q CA 1.656 57.362 55.803 -0.162 0.000 0.858 93 Q CB -0.295 28.372 28.738 -0.118 0.000 0.907 93 Q HN 0.604 nan 8.270 nan 0.000 0.433 94 K N 0.832 121.135 120.400 -0.161 0.000 2.057 94 K HA -0.079 4.259 4.320 0.029 0.000 0.206 94 K C 1.941 178.491 176.600 -0.085 0.000 1.050 94 K CA 1.697 57.910 56.287 -0.125 0.000 0.935 94 K CB -0.507 31.876 32.500 -0.195 0.000 0.715 94 K HN -0.020 nan 8.250 nan 0.000 0.439 95 T N 1.215 115.699 114.554 -0.116 0.000 2.746 95 T HA -0.038 4.329 4.350 0.029 0.000 0.267 95 T C 1.656 176.314 174.700 -0.070 0.000 1.039 95 T CA 1.484 63.556 62.100 -0.047 0.000 1.142 95 T CB -0.195 68.653 68.868 -0.033 0.000 0.866 95 T HN 0.132 nan 8.240 nan 0.000 0.444 96 L N 0.669 121.816 121.223 -0.126 0.000 2.046 96 L HA -0.117 4.241 4.340 0.029 0.000 0.208 96 L C 2.842 179.664 176.870 -0.079 0.000 1.077 96 L CA 1.258 56.025 54.840 -0.121 0.000 0.747 96 L CB -0.567 41.405 42.059 -0.146 0.000 0.896 96 L HN 0.277 nan 8.230 nan 0.000 0.432 97 S N -0.399 115.263 115.700 -0.063 0.000 2.368 97 S HA -0.197 4.290 4.470 0.029 0.000 0.224 97 S C 1.656 176.245 174.600 -0.018 0.000 1.029 97 S CA 1.570 59.747 58.200 -0.038 0.000 0.988 97 S CB -0.203 62.978 63.200 -0.031 0.000 0.838 97 S HN 0.384 nan 8.310 nan 0.000 0.462 98 D N 1.258 121.657 120.400 -0.002 0.000 2.117 98 D HA -0.031 4.627 4.640 0.029 0.000 0.197 98 D C 1.669 177.973 176.300 0.007 0.000 0.987 98 D CA 0.985 54.998 54.000 0.021 0.000 0.829 98 D CB -0.355 40.481 40.800 0.059 0.000 0.961 98 D HN 0.400 nan 8.370 nan 0.000 0.460 99 L N 0.227 121.443 121.223 -0.011 0.000 2.599 99 L HA 0.062 4.420 4.340 0.029 0.000 0.230 99 L C 0.350 177.195 176.870 -0.041 0.000 1.141 99 L CA 0.179 55.005 54.840 -0.023 0.000 0.877 99 L CB -0.236 41.799 42.059 -0.040 0.000 1.009 99 L HN -0.006 nan 8.230 nan 0.000 0.447 100 K N 0.193 120.570 120.400 -0.039 0.000 3.071 100 K HA -0.193 4.145 4.320 0.029 0.000 0.265 100 K C -0.423 176.138 176.600 -0.065 0.000 1.060 100 K CA 0.574 56.835 56.287 -0.042 0.000 0.767 100 K CB -2.248 30.234 32.500 -0.029 0.000 1.241 100 K HN 0.333 nan 8.250 nan 0.000 0.486 101 L N -0.906 120.262 121.223 -0.092 0.000 2.303 101 L HA 0.340 4.697 4.340 0.029 0.000 0.266 101 L C 0.870 177.672 176.870 -0.112 0.000 1.011 101 L CA -0.863 53.894 54.840 -0.137 0.000 0.818 101 L CB 1.320 43.242 42.059 -0.228 0.000 1.326 101 L HN -0.152 nan 8.230 nan 0.000 0.435 102 D N -1.345 118.996 120.400 -0.099 0.000 2.392 102 D HA 0.108 4.766 4.640 0.029 0.000 0.206 102 D C -1.006 175.331 176.300 0.061 0.000 1.046 102 D CA 0.760 54.757 54.000 -0.004 0.000 0.865 102 D CB 0.517 41.356 40.800 0.064 0.000 0.969 102 D HN 0.407 nan 8.370 nan 0.000 0.509 103 Y N -1.779 118.454 120.300 -0.113 0.000 2.609 103 Y HA 0.559 5.126 4.550 0.028 0.000 0.336 103 Y C -1.745 174.060 175.900 -0.159 0.000 1.129 103 Y CA -1.446 56.568 58.100 -0.144 0.000 1.040 103 Y CB 0.742 39.121 38.460 -0.136 0.000 1.310 103 Y HN -0.357 nan 8.280 nan 0.000 0.460 104 L N 2.807 123.961 121.223 -0.115 0.000 2.331 104 L HA 0.398 4.756 4.340 0.029 0.000 0.275 104 L C 0.308 177.123 176.870 -0.091 0.000 1.022 104 L CA -0.722 54.004 54.840 -0.189 0.000 0.812 104 L CB 1.544 43.511 42.059 -0.153 0.000 1.257 104 L HN 0.827 nan 8.230 nan 0.000 0.435 105 D N 1.280 121.506 120.400 -0.290 0.000 2.194 105 D HA 0.027 4.685 4.640 0.029 0.000 0.204 105 D C -0.061 175.988 176.300 -0.418 0.000 0.964 105 D CA 1.342 55.047 54.000 -0.492 0.000 0.846 105 D CB 0.689 40.722 40.800 -1.278 0.000 0.962 105 D HN 0.082 nan 8.370 nan 0.000 0.490 106 L N -0.168 120.901 121.223 -0.257 0.000 2.526 106 L HA 0.331 4.689 4.340 0.029 0.000 0.263 106 L C -2.105 174.815 176.870 0.085 0.000 0.943 106 L CA -0.900 53.920 54.840 -0.034 0.000 0.859 106 L CB 2.170 44.293 42.059 0.108 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 5.009 125.261 120.300 -0.080 0.000 2.361 107 Y HA 0.749 5.316 4.550 0.027 0.000 0.337 107 Y C -1.541 174.323 175.900 -0.061 0.000 0.965 107 Y CA -0.966 57.084 58.100 -0.083 0.000 1.091 107 Y CB 1.572 39.964 38.460 -0.114 0.000 1.182 107 Y HN 0.578 nan 8.280 nan 0.000 0.450 108 L N 6.702 127.720 121.223 -0.342 0.000 2.334 108 L HA 0.526 4.884 4.340 0.029 0.000 0.276 108 L C -0.369 176.281 176.870 -0.367 0.000 1.014 108 L CA -1.068 53.612 54.840 -0.267 0.000 0.815 108 L CB 2.009 43.948 42.059 -0.200 0.000 1.268 108 L HN 0.547 nan 8.230 nan 0.000 0.428 109 I N 2.067 122.520 120.570 -0.196 0.000 2.578 109 I HA -0.085 4.103 4.170 0.029 0.000 0.286 109 I C 1.344 177.470 176.117 0.015 0.000 1.126 109 I CA 0.307 61.548 61.300 -0.100 0.000 1.380 109 I CB 0.326 38.344 38.000 0.030 0.000 1.408 109 I HN 0.707 nan 8.210 nan 0.000 0.532 110 H N 5.829 124.859 119.070 -0.067 0.000 2.357 110 H HA -0.055 4.518 4.556 0.028 0.000 0.301 110 H C -0.343 174.811 175.328 -0.290 0.000 1.082 110 H CA 1.118 57.105 56.048 -0.103 0.000 1.342 110 H CB 0.426 30.247 29.762 0.098 0.000 1.389 110 H HN 0.534 nan 8.280 nan 0.000 0.511 111 W N -1.236 120.118 121.300 0.090 0.000 3.127 111 W HA 0.254 4.928 4.660 0.024 0.000 0.330 111 W C -1.823 174.644 176.519 -0.086 0.000 1.187 111 W CA -2.120 55.180 57.345 -0.075 0.000 1.198 111 W CB 1.380 30.605 29.460 -0.392 0.000 1.408 111 W HN -0.158 nan 8.180 nan 0.000 0.529 112 P HA -0.069 nan 4.420 nan 0.000 0.226 112 P C 0.588 177.745 177.300 -0.239 0.000 1.153 112 P CA 1.110 63.940 63.100 -0.450 0.000 0.777 112 P CB -0.042 31.023 31.700 -1.059 0.000 0.794 113 T N -1.702 112.607 114.554 -0.408 0.000 2.794 113 T HA 0.530 4.898 4.350 0.029 0.000 0.296 113 T C 0.687 174.799 174.700 -0.981 0.000 0.949 113 T CA -0.700 60.937 62.100 -0.772 0.000 1.101 113 T CB 1.167 69.465 68.868 -0.950 0.000 0.905 113 T HN 0.020 nan 8.240 nan 0.000 0.516 114 G N 2.844 111.262 108.800 -0.636 0.000 2.353 114 G HA2 0.547 4.525 3.960 0.029 0.000 0.284 114 G HA3 0.547 4.525 3.960 0.029 0.000 0.284 114 G C -0.883 174.018 174.900 0.001 0.000 1.172 114 G CA -0.610 44.116 45.100 -0.623 0.000 0.854 114 G HN 0.591 nan 8.290 nan 0.000 0.485 115 F N 0.589 120.336 119.950 -0.338 0.000 2.507 115 F HA 0.466 5.007 4.527 0.022 0.000 0.327 115 F C 0.771 176.491 175.800 -0.133 0.000 1.068 115 F CA -2.167 55.718 58.000 -0.191 0.000 0.965 115 F CB 1.718 40.567 39.000 -0.252 0.000 1.192 115 F HN 0.350 nan 8.300 nan 0.000 0.476 116 K N 4.798 125.266 120.400 0.113 0.000 2.504 116 K HA -0.001 4.336 4.320 0.029 0.000 0.278 116 K C -2.484 174.133 176.600 0.028 0.000 1.025 116 K CA -0.820 55.493 56.287 0.043 0.000 1.093 116 K CB 0.108 32.618 32.500 0.017 0.000 0.873 116 K HN 0.236 nan 8.250 nan 0.000 0.483 117 P HA 0.153 nan 4.420 nan 0.000 0.269 117 P C -0.116 177.180 177.300 -0.007 0.000 1.209 117 P CA 0.042 63.124 63.100 -0.029 0.000 0.776 117 P CB 1.015 32.712 31.700 -0.005 0.000 0.876 118 G N 1.669 110.458 108.800 -0.018 0.000 2.356 118 G HA2 0.032 4.009 3.960 0.029 0.000 0.300 118 G HA3 0.032 4.009 3.960 0.029 0.000 0.300 118 G C 0.193 175.102 174.900 0.016 0.000 1.331 118 G CA -0.563 44.544 45.100 0.011 0.000 0.905 118 G HN 0.206 nan 8.290 nan 0.000 0.587 119 K N 0.093 120.499 120.400 0.011 0.000 2.148 119 K HA 0.033 4.371 4.320 0.029 0.000 0.204 119 K C 0.856 177.384 176.600 -0.120 0.000 1.050 119 K CA 0.881 57.152 56.287 -0.027 0.000 0.942 119 K CB -0.127 32.355 32.500 -0.030 0.000 0.724 119 K HN 0.573 nan 8.250 nan 0.000 0.446 120 E N 0.916 121.089 120.200 -0.045 0.000 2.344 120 E HA -0.008 4.360 4.350 0.029 0.000 0.270 120 E C 0.901 177.593 176.600 0.153 0.000 1.021 120 E CA -0.074 56.318 56.400 -0.014 0.000 0.887 120 E CB 0.235 29.968 29.700 0.055 0.000 0.997 120 E HN -0.045 nan 8.360 nan 0.000 0.429 121 F N 0.731 120.804 119.950 0.204 0.000 2.293 121 F HA 0.036 4.578 4.527 0.026 0.000 0.297 121 F C 0.942 176.906 175.800 0.273 0.000 1.089 121 F CA 0.431 58.571 58.000 0.234 0.000 1.377 121 F CB -0.076 38.900 39.000 -0.039 0.000 1.051 121 F HN 0.294 nan 8.300 nan 0.000 0.511 122 F N 1.550 121.776 119.950 0.461 0.000 2.550 122 F HA 0.339 4.886 4.527 0.034 0.000 0.348 122 F C -2.333 173.509 175.800 0.069 0.000 1.219 122 F CA -2.538 55.625 58.000 0.272 0.000 1.203 122 F CB 0.283 39.397 39.000 0.190 0.000 1.436 122 F HN -0.284 nan 8.300 nan 0.000 0.541 123 P HA 0.094 nan 4.420 nan 0.000 0.271 123 P C -0.716 176.568 177.300 -0.027 0.000 1.226 123 P CA 0.113 63.242 63.100 0.048 0.000 0.765 123 P CB 1.347 33.062 31.700 0.026 0.000 0.835 124 L N 3.381 124.601 121.223 -0.006 0.000 2.319 124 L HA 0.412 4.769 4.340 0.029 0.000 0.267 124 L C 0.960 177.811 176.870 -0.032 0.000 1.011 124 L CA -0.712 54.107 54.840 -0.035 0.000 0.818 124 L CB 1.123 43.169 42.059 -0.022 0.000 1.316 124 L HN 0.372 nan 8.230 nan 0.000 0.432 125 D N -0.141 120.233 120.400 -0.042 0.000 2.469 125 D HA 0.157 4.815 4.640 0.029 0.000 0.278 125 D C 0.635 176.920 176.300 -0.024 0.000 1.231 125 D CA -0.343 53.637 54.000 -0.033 0.000 1.075 125 D CB 0.479 41.255 40.800 -0.039 0.000 1.121 125 D HN 0.441 nan 8.370 nan 0.000 0.571 126 E N -0.824 119.363 120.200 -0.021 0.000 2.265 126 E HA -0.112 4.256 4.350 0.029 0.000 0.196 126 E C 1.613 178.202 176.600 -0.019 0.000 0.996 126 E CA 1.126 57.516 56.400 -0.017 0.000 0.832 126 E CB -0.296 29.395 29.700 -0.015 0.000 0.756 126 E HN 0.330 nan 8.360 nan 0.000 0.491 127 S N -1.023 114.662 115.700 -0.025 0.000 2.501 127 S HA 0.172 4.660 4.470 0.029 0.000 0.220 127 S C 1.580 176.160 174.600 -0.033 0.000 0.997 127 S CA 0.746 58.929 58.200 -0.028 0.000 0.919 127 S CB -0.107 63.073 63.200 -0.033 0.000 0.778 127 S HN 0.440 nan 8.310 nan 0.000 0.523 128 G N 1.126 109.905 108.800 -0.035 0.000 2.176 128 G HA2 -0.185 3.793 3.960 0.029 0.000 0.232 128 G HA3 -0.185 3.793 3.960 0.029 0.000 0.232 128 G C -0.239 174.626 174.900 -0.058 0.000 0.986 128 G CA -0.090 44.986 45.100 -0.041 0.000 0.643 128 G HN 0.524 nan 8.290 nan 0.000 0.522 129 N N 0.171 118.831 118.700 -0.066 0.000 2.518 129 N HA 0.401 5.158 4.740 0.029 0.000 0.283 129 N C 0.252 175.692 175.510 -0.116 0.000 1.119 129 N CA -0.116 52.882 53.050 -0.087 0.000 0.983 129 N CB 2.412 40.851 38.487 -0.080 0.000 1.139 129 N HN 0.223 nan 8.380 nan 0.000 0.465 130 V N 2.409 122.222 119.914 -0.169 0.000 2.637 130 V HA 0.046 4.184 4.120 0.029 0.000 0.296 130 V C -0.053 175.898 176.094 -0.239 0.000 1.046 130 V CA -0.352 61.779 62.300 -0.280 0.000 1.066 130 V CB 0.862 32.339 31.823 -0.577 0.000 0.968 130 V HN 0.310 nan 8.190 nan 0.000 0.483 131 V N 10.356 130.146 119.914 -0.208 0.000 2.405 131 V HA 0.271 4.409 4.120 0.029 0.000 0.264 131 V C -1.865 174.169 176.094 -0.100 0.000 1.048 131 V CA -1.216 61.007 62.300 -0.128 0.000 0.966 131 V CB 0.697 32.474 31.823 -0.076 0.000 1.015 131 V HN 0.863 nan 8.190 nan 0.000 0.477 132 P HA 0.255 nan 4.420 nan 0.000 0.274 132 P C -0.358 176.941 177.300 -0.002 0.000 1.256 132 P CA -0.276 62.807 63.100 -0.028 0.000 0.795 132 P CB 0.702 32.163 31.700 -0.398 0.000 1.038 133 S N -1.355 114.380 115.700 0.058 0.000 2.621 133 S HA 0.365 4.853 4.470 0.029 0.000 0.302 133 S C -0.316 174.289 174.600 0.007 0.000 1.093 133 S CA -0.639 57.576 58.200 0.026 0.000 1.017 133 S CB 0.939 64.162 63.200 0.038 0.000 1.077 133 S HN 0.353 nan 8.310 nan 0.000 0.517 134 D N 1.634 122.038 120.400 0.006 0.000 2.713 134 D HA 0.298 4.955 4.640 0.029 0.000 0.229 134 D C 0.099 176.420 176.300 0.036 0.000 1.136 134 D CA -0.152 53.851 54.000 0.005 0.000 1.010 134 D CB -0.534 40.265 40.800 -0.003 0.000 1.084 134 D HN 0.680 nan 8.370 nan 0.000 0.495 135 T N -0.392 114.199 114.554 0.063 0.000 2.930 135 T HA 0.570 4.938 4.350 0.029 0.000 0.290 135 T C -0.147 174.620 174.700 0.111 0.000 1.052 135 T CA -1.183 60.975 62.100 0.097 0.000 1.017 135 T CB 1.710 70.663 68.868 0.143 0.000 1.137 135 T HN 0.295 nan 8.240 nan 0.000 0.511 136 N N 0.709 119.478 118.700 0.114 0.000 2.380 136 N HA 0.364 5.121 4.740 0.029 0.000 0.290 136 N C 0.688 176.276 175.510 0.130 0.000 1.236 136 N CA -0.988 52.125 53.050 0.104 0.000 0.780 136 N CB 1.929 40.458 38.487 0.069 0.000 1.438 136 N HN 0.523 nan 8.380 nan 0.000 0.491 137 I N 0.450 121.087 120.570 0.112 0.000 2.208 137 I HA -0.254 3.933 4.170 0.029 0.000 0.245 137 I C 2.108 178.336 176.117 0.184 0.000 1.097 137 I CA 1.235 62.627 61.300 0.152 0.000 1.363 137 I CB -0.149 37.915 38.000 0.107 0.000 1.051 137 I HN 0.433 nan 8.210 nan 0.000 0.413 138 L N -0.098 121.207 121.223 0.137 0.000 2.109 138 L HA -0.186 4.172 4.340 0.029 0.000 0.207 138 L C 2.073 179.054 176.870 0.185 0.000 1.086 138 L CA 1.113 56.049 54.840 0.161 0.000 0.760 138 L CB -0.653 41.466 42.059 0.100 0.000 0.910 138 L HN 0.219 nan 8.230 nan 0.000 0.437 139 D N -0.470 120.010 120.400 0.133 0.000 2.117 139 D HA -0.127 4.530 4.640 0.029 0.000 0.198 139 D C 2.202 178.565 176.300 0.104 0.000 0.982 139 D CA 1.430 55.493 54.000 0.105 0.000 0.828 139 D CB -0.156 40.693 40.800 0.081 0.000 0.967 139 D HN 0.182 nan 8.370 nan 0.000 0.464 140 T N 0.205 114.827 114.554 0.114 0.000 2.746 140 T HA -0.174 4.194 4.350 0.029 0.000 0.267 140 T C 1.662 176.423 174.700 0.101 0.000 1.039 140 T CA 0.767 62.902 62.100 0.058 0.000 1.142 140 T CB -0.309 68.534 68.868 -0.042 0.000 0.866 140 T HN 0.378 nan 8.240 nan 0.000 0.444 141 W N 1.840 123.136 121.300 -0.007 0.000 2.358 141 W HA -0.143 4.528 4.660 0.017 0.000 0.303 141 W C 2.572 179.102 176.519 0.018 0.000 1.208 141 W CA 1.064 58.408 57.345 -0.002 0.000 1.274 141 W CB -0.373 29.098 29.460 0.018 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.977 123.855 122.820 0.096 0.000 1.948 142 A HA -0.172 4.166 4.320 0.029 0.000 0.220 142 A C 2.094 179.623 177.584 -0.092 0.000 1.177 142 A CA 2.725 54.756 52.037 -0.009 0.000 0.636 142 A CB -1.282 17.755 19.000 0.061 0.000 0.815 142 A HN 0.340 nan 8.150 nan 0.000 0.449 143 A N -1.031 121.750 122.820 -0.065 0.000 1.969 143 A HA -0.054 4.284 4.320 0.029 0.000 0.218 143 A C 2.166 179.667 177.584 -0.137 0.000 1.169 143 A CA 1.713 53.708 52.037 -0.070 0.000 0.635 143 A CB -0.431 18.554 19.000 -0.025 0.000 0.810 143 A HN 0.457 nan 8.150 nan 0.000 0.445 144 M N -0.422 119.032 119.600 -0.243 0.000 2.132 144 M HA -0.127 4.371 4.480 0.029 0.000 0.263 144 M C 1.860 177.913 176.300 -0.412 0.000 1.065 144 M CA 1.370 56.467 55.300 -0.339 0.000 1.122 144 M CB -1.363 30.914 32.600 -0.538 0.000 1.365 144 M HN 0.524 nan 8.290 nan 0.000 0.411 145 E N 0.315 120.219 120.200 -0.493 0.000 2.085 145 E HA -0.198 4.170 4.350 0.029 0.000 0.194 145 E C 1.928 178.463 176.600 -0.110 0.000 0.994 145 E CA 1.030 57.271 56.400 -0.265 0.000 0.801 145 E CB -0.076 29.535 29.700 -0.149 0.000 0.743 145 E HN 0.510 nan 8.360 nan 0.000 0.453 146 E N 0.592 120.732 120.200 -0.101 0.000 2.160 146 E HA -0.192 4.175 4.350 0.029 0.000 0.195 146 E C 2.274 178.819 176.600 -0.091 0.000 0.991 146 E CA 0.783 57.146 56.400 -0.063 0.000 0.810 146 E CB -0.165 29.503 29.700 -0.053 0.000 0.742 146 E HN 0.372 nan 8.360 nan 0.000 0.466 147 L N 0.559 121.701 121.223 -0.134 0.000 2.131 147 L HA -0.154 4.203 4.340 0.029 0.000 0.210 147 L C 2.546 179.310 176.870 -0.176 0.000 1.092 147 L CA 0.678 55.427 54.840 -0.152 0.000 0.759 147 L CB -0.604 41.354 42.059 -0.169 0.000 0.903 147 L HN -0.019 nan 8.230 nan 0.000 0.435 148 V N -0.515 119.259 119.914 -0.233 0.000 2.307 148 V HA -0.247 3.891 4.120 0.029 0.000 0.245 148 V C 1.935 177.924 176.094 -0.175 0.000 1.045 148 V CA 1.790 63.903 62.300 -0.312 0.000 1.024 148 V CB -0.504 30.902 31.823 -0.695 0.000 0.651 148 V HN 0.379 nan 8.190 nan 0.000 0.449 149 D N -0.034 120.325 120.400 -0.069 0.000 2.350 149 D HA -0.100 4.558 4.640 0.029 0.000 0.216 149 D C 1.942 178.225 176.300 -0.029 0.000 0.968 149 D CA 0.826 54.834 54.000 0.014 0.000 0.894 149 D CB -0.025 40.816 40.800 0.068 0.000 0.909 149 D HN 0.612 nan 8.370 nan 0.000 0.520 150 E N -0.993 119.170 120.200 -0.062 0.000 2.481 150 E HA 0.259 4.627 4.350 0.029 0.000 0.198 150 E C 1.234 177.790 176.600 -0.074 0.000 1.027 150 E CA 0.300 56.663 56.400 -0.061 0.000 0.900 150 E CB 0.821 30.482 29.700 -0.066 0.000 0.993 150 E HN 0.169 nan 8.360 nan 0.000 0.482 151 G N 1.352 110.096 108.800 -0.093 0.000 2.176 151 G HA2 -0.305 3.673 3.960 0.029 0.000 0.253 151 G HA3 -0.305 3.673 3.960 0.029 0.000 0.253 151 G C 0.882 175.725 174.900 -0.095 0.000 0.979 151 G CA 0.264 45.303 45.100 -0.102 0.000 0.641 151 G HN 0.270 nan 8.290 nan 0.000 0.530 152 L N -0.172 120.987 121.223 -0.107 0.000 2.240 152 L HA 0.294 4.652 4.340 0.029 0.000 0.211 152 L C 1.463 178.265 176.870 -0.113 0.000 1.106 152 L CA 1.475 56.248 54.840 -0.112 0.000 0.793 152 L CB 0.015 41.975 42.059 -0.166 0.000 0.927 152 L HN 0.559 nan 8.230 nan 0.000 0.446 153 V N -4.991 114.840 119.914 -0.139 0.000 2.925 153 V HA 0.314 4.452 4.120 0.029 0.000 0.311 153 V C 0.265 176.275 176.094 -0.140 0.000 1.104 153 V CA -0.981 61.246 62.300 -0.121 0.000 0.954 153 V CB 2.095 33.828 31.823 -0.151 0.000 1.022 153 V HN 0.019 nan 8.190 nan 0.000 0.427 154 K N 1.933 122.267 120.400 -0.110 0.000 2.314 154 K HA 0.615 4.953 4.320 0.029 0.000 0.198 154 K C 0.545 177.051 176.600 -0.157 0.000 1.045 154 K CA 1.204 57.402 56.287 -0.147 0.000 0.988 154 K CB 0.728 33.154 32.500 -0.125 0.000 0.783 154 K HN 1.058 nan 8.250 nan 0.000 0.484 155 A N 1.288 124.028 122.820 -0.133 0.000 2.594 155 A HA 0.615 4.953 4.320 0.029 0.000 0.295 155 A C -1.234 176.308 177.584 -0.070 0.000 1.071 155 A CA -0.948 51.033 52.037 -0.093 0.000 0.685 155 A CB 1.096 20.102 19.000 0.009 0.000 1.285 155 A HN 0.211 nan 8.150 nan 0.000 0.405 156 I N -1.029 119.511 120.570 -0.050 0.000 2.828 156 I HA 1.002 5.190 4.170 0.029 0.000 0.302 156 I C 0.158 176.387 176.117 0.187 0.000 1.101 156 I CA -0.820 60.467 61.300 -0.020 0.000 1.031 156 I CB 2.311 40.134 38.000 -0.295 0.000 1.231 156 I HN 0.991 nan 8.210 nan 0.000 0.427 157 G N 3.696 112.613 108.800 0.194 0.000 2.706 157 G HA2 0.690 4.667 3.960 0.029 0.000 0.307 157 G HA3 0.690 4.667 3.960 0.029 0.000 0.307 157 G C -1.250 173.667 174.900 0.028 0.000 1.307 157 G CA -0.785 44.417 45.100 0.170 0.000 0.790 157 G HN 0.934 nan 8.290 nan 0.000 0.503 158 I N -2.714 117.727 120.570 -0.215 0.000 3.145 158 I HA 0.897 5.085 4.170 0.029 0.000 0.313 158 I C -1.083 174.865 176.117 -0.280 0.000 1.122 158 I CA -1.091 59.911 61.300 -0.496 0.000 0.987 158 I CB 1.966 39.144 38.000 -1.371 0.000 1.236 158 I HN 0.619 nan 8.210 nan 0.000 0.453 159 S N 2.123 117.721 115.700 -0.170 0.000 2.572 159 S HA 0.428 4.915 4.470 0.029 0.000 0.274 159 S C -0.301 174.325 174.600 0.044 0.000 1.150 159 S CA -0.436 57.730 58.200 -0.056 0.000 0.944 159 S CB 0.663 63.774 63.200 -0.149 0.000 1.071 159 S HN 0.895 nan 8.310 nan 0.000 0.479 160 N N 1.385 120.099 118.700 0.024 0.000 2.747 160 N HA -0.149 4.608 4.740 0.029 0.000 0.249 160 N C -1.195 174.386 175.510 0.117 0.000 1.107 160 N CA 0.820 53.874 53.050 0.007 0.000 0.707 160 N CB -1.415 36.765 38.487 -0.511 0.000 1.054 160 N HN 0.450 nan 8.380 nan 0.000 0.555 161 F N 1.771 121.674 119.950 -0.078 0.000 2.404 161 F HA 0.268 4.811 4.527 0.026 0.000 0.345 161 F C 1.402 177.183 175.800 -0.031 0.000 1.110 161 F CA -1.144 56.807 58.000 -0.081 0.000 1.130 161 F CB 0.700 39.651 39.000 -0.082 0.000 1.129 161 F HN 0.082 nan 8.300 nan 0.000 0.500 162 N N 1.741 120.462 118.700 0.034 0.000 2.379 162 N HA 0.004 4.762 4.740 0.029 0.000 0.260 162 N C 1.207 176.699 175.510 -0.031 0.000 1.254 162 N CA -0.123 52.944 53.050 0.029 0.000 0.958 162 N CB 0.003 38.464 38.487 -0.044 0.000 1.208 162 N HN 0.671 nan 8.380 nan 0.000 0.532 163 H N -0.100 118.802 119.070 -0.281 0.000 2.421 163 H HA -0.034 4.541 4.556 0.032 0.000 0.298 163 H C 1.250 176.261 175.328 -0.527 0.000 1.087 163 H CA 1.286 56.996 56.048 -0.563 0.000 1.330 163 H CB -0.283 28.923 29.762 -0.927 0.000 1.388 163 H HN 0.526 nan 8.280 nan 0.000 0.526 164 L N 0.405 121.059 121.223 -0.949 0.000 2.093 164 L HA -0.138 4.220 4.340 0.029 0.000 0.208 164 L C 2.853 179.530 176.870 -0.321 0.000 1.085 164 L CA 1.178 55.600 54.840 -0.696 0.000 0.755 164 L CB -0.378 41.343 42.059 -0.562 0.000 0.904 164 L HN 0.267 nan 8.230 nan 0.000 0.435 165 Q N -0.547 119.127 119.800 -0.211 0.000 2.119 165 Q HA -0.135 4.222 4.340 0.029 0.000 0.201 165 Q C 2.360 178.416 176.000 0.093 0.000 0.972 165 Q CA 1.165 56.921 55.803 -0.078 0.000 0.847 165 Q CB -0.079 28.538 28.738 -0.202 0.000 0.903 165 Q HN 0.322 nan 8.270 nan 0.000 0.433 166 V N 1.149 121.122 119.914 0.099 0.000 2.343 166 V HA -0.256 3.881 4.120 0.029 0.000 0.247 166 V C 2.139 178.251 176.094 0.030 0.000 1.051 166 V CA 1.834 64.185 62.300 0.085 0.000 1.036 166 V CB -0.511 31.443 31.823 0.218 0.000 0.654 166 V HN 0.384 nan 8.190 nan 0.000 0.451 167 E N -0.395 119.800 120.200 -0.009 0.000 2.085 167 E HA -0.236 4.132 4.350 0.029 0.000 0.194 167 E C 2.362 178.939 176.600 -0.039 0.000 0.994 167 E CA 1.432 57.832 56.400 -0.001 0.000 0.801 167 E CB -0.079 29.549 29.700 -0.119 0.000 0.743 167 E HN 0.374 nan 8.360 nan 0.000 0.453 168 M N 0.395 119.956 119.600 -0.064 0.000 2.082 168 M HA -0.223 4.274 4.480 0.029 0.000 0.258 168 M C 2.388 178.650 176.300 -0.063 0.000 1.069 168 M CA 1.419 56.688 55.300 -0.053 0.000 1.102 168 M CB -0.899 31.674 32.600 -0.044 0.000 1.336 168 M HN 0.220 nan 8.290 nan 0.000 0.404 169 I N -0.009 120.493 120.570 -0.113 0.000 2.179 169 I HA -0.327 3.861 4.170 0.029 0.000 0.242 169 I C 2.371 178.374 176.117 -0.190 0.000 1.088 169 I CA 1.071 62.224 61.300 -0.247 0.000 1.357 169 I CB -0.428 37.237 38.000 -0.558 0.000 1.051 169 I HN 0.261 nan 8.210 nan 0.000 0.409 170 L N 0.547 121.690 121.223 -0.134 0.000 2.079 170 L HA -0.226 4.132 4.340 0.029 0.000 0.210 170 L C 1.661 178.512 176.870 -0.031 0.000 1.081 170 L CA 1.355 56.153 54.840 -0.070 0.000 0.752 170 L CB -0.788 41.259 42.059 -0.021 0.000 0.896 170 L HN 0.367 nan 8.230 nan 0.000 0.433 171 N N 0.152 118.838 118.700 -0.023 0.000 2.398 171 N HA -0.020 4.737 4.740 0.029 0.000 0.188 171 N C 0.457 175.965 175.510 -0.004 0.000 1.122 171 N CA 0.214 53.259 53.050 -0.008 0.000 0.866 171 N CB -0.073 38.411 38.487 -0.005 0.000 0.970 171 N HN 0.253 nan 8.380 nan 0.000 0.462 172 K N 3.103 123.499 120.400 -0.006 0.000 2.440 172 K HA -0.014 4.324 4.320 0.029 0.000 0.275 172 K C -2.218 174.399 176.600 0.029 0.000 1.082 172 K CA -0.884 55.415 56.287 0.019 0.000 1.135 172 K CB 0.459 32.986 32.500 0.046 0.000 0.864 172 K HN 0.021 nan 8.250 nan 0.000 0.479 173 P HA 0.034 nan 4.420 nan 0.000 0.267 173 P C 0.300 177.619 177.300 0.032 0.000 1.205 173 P CA 0.470 63.583 63.100 0.023 0.000 0.765 173 P CB 0.888 32.599 31.700 0.018 0.000 0.828 174 G N 1.754 110.568 108.800 0.023 0.000 2.153 174 G HA2 -0.280 3.698 3.960 0.029 0.000 0.252 174 G HA3 -0.280 3.698 3.960 0.029 0.000 0.252 174 G C -0.009 174.913 174.900 0.036 0.000 0.994 174 G CA -0.114 44.998 45.100 0.021 0.000 0.698 174 G HN 0.605 nan 8.290 nan 0.000 0.521 175 L N -0.135 121.122 121.223 0.055 0.000 2.615 175 L HA 0.337 4.695 4.340 0.029 0.000 0.284 175 L C 1.417 178.308 176.870 0.035 0.000 1.237 175 L CA 1.616 56.516 54.840 0.099 0.000 0.905 175 L CB 0.446 42.558 42.059 0.088 0.000 1.149 175 L HN 0.308 nan 8.230 nan 0.000 0.499 176 K N 3.692 124.112 120.400 0.034 0.000 2.329 176 K HA 0.171 4.508 4.320 0.029 0.000 0.198 176 K C -0.800 175.531 176.600 -0.449 0.000 1.085 176 K CA 0.424 56.579 56.287 -0.221 0.000 0.961 176 K CB 0.386 32.743 32.500 -0.238 0.000 0.971 176 K HN 0.436 nan 8.250 nan 0.000 0.502 177 Y N 1.215 121.615 120.300 0.167 0.000 2.406 177 Y HA 0.322 4.887 4.550 0.026 0.000 0.340 177 Y C -0.435 175.674 175.900 0.347 0.000 0.975 177 Y CA -1.177 57.034 58.100 0.184 0.000 1.056 177 Y CB 1.554 40.071 38.460 0.095 0.000 1.210 177 Y HN -0.298 nan 8.280 nan 0.000 0.448 178 K N 4.325 124.931 120.400 0.342 0.000 2.202 178 K HA 0.300 4.638 4.320 0.029 0.000 0.264 178 K C -2.493 174.288 176.600 0.302 0.000 1.010 178 K CA -1.656 54.768 56.287 0.227 0.000 0.940 178 K CB 0.358 32.911 32.500 0.088 0.000 0.983 178 K HN 0.286 nan 8.250 nan 0.000 0.475 179 P HA -0.049 nan 4.420 nan 0.000 0.268 179 P C -0.637 176.711 177.300 0.080 0.000 1.204 179 P CA 0.236 63.398 63.100 0.104 0.000 0.768 179 P CB 1.028 32.563 31.700 -0.275 0.000 0.842 180 A N 3.168 126.057 122.820 0.115 0.000 1.984 180 A HA 0.199 4.536 4.320 0.029 0.000 0.214 180 A C 0.654 178.257 177.584 0.031 0.000 1.173 180 A CA 1.177 53.257 52.037 0.072 0.000 0.673 180 A CB 0.048 19.105 19.000 0.094 0.000 0.830 180 A HN 0.422 nan 8.150 nan 0.000 0.453 181 V N 0.062 119.990 119.914 0.022 0.000 2.888 181 V HA 0.313 4.450 4.120 0.029 0.000 0.309 181 V C -1.035 175.037 176.094 -0.038 0.000 1.114 181 V CA -0.912 61.390 62.300 0.002 0.000 0.940 181 V CB 1.967 33.809 31.823 0.033 0.000 1.021 181 V HN 0.508 nan 8.190 nan 0.000 0.426 182 N N 2.690 121.369 118.700 -0.035 0.000 2.483 182 N HA 0.356 5.114 4.740 0.029 0.000 0.267 182 N C -0.868 174.639 175.510 -0.005 0.000 0.998 182 N CA -0.456 52.566 53.050 -0.047 0.000 0.918 182 N CB 1.618 40.091 38.487 -0.024 0.000 1.215 182 N HN 0.807 nan 8.380 nan 0.000 0.500 183 Q N 5.644 125.448 119.800 0.007 0.000 2.296 183 Q HA 0.388 4.746 4.340 0.029 0.000 0.257 183 Q C -0.698 175.353 176.000 0.084 0.000 0.942 183 Q CA -0.480 55.364 55.803 0.068 0.000 0.939 183 Q CB 0.703 29.502 28.738 0.101 0.000 1.198 183 Q HN 0.668 nan 8.270 nan 0.000 0.429 184 I N -0.247 120.312 120.570 -0.019 0.000 2.969 184 I HA 0.541 4.728 4.170 0.029 0.000 0.307 184 I C -0.638 175.017 176.117 -0.770 0.000 1.149 184 I CA -1.219 59.939 61.300 -0.237 0.000 1.008 184 I CB 2.079 40.004 38.000 -0.125 0.000 1.232 184 I HN 0.530 nan 8.210 nan 0.000 0.435 185 E N 2.415 121.873 120.200 -1.237 0.000 2.376 185 E HA 0.250 4.617 4.350 0.029 0.000 0.266 185 E C -1.495 174.787 176.600 -0.531 0.000 1.009 185 E CA -0.070 55.657 56.400 -1.122 0.000 0.902 185 E CB 0.941 30.227 29.700 -0.690 0.000 0.972 185 E HN 0.713 nan 8.360 nan 0.000 0.439 186 C N 6.969 126.049 119.300 -0.365 0.000 2.871 186 C HA 0.528 5.006 4.460 0.029 0.000 0.378 186 C C -1.446 173.465 174.990 -0.132 0.000 1.052 186 C CA -0.314 58.521 59.018 -0.306 0.000 1.250 186 C CB 0.470 28.087 27.740 -0.205 0.000 1.689 186 C HN 0.997 nan 8.230 nan 0.000 0.506 187 H N 2.324 121.446 119.070 0.087 0.000 2.904 187 H HA 0.311 4.885 4.556 0.029 0.000 0.290 187 H C -2.908 172.570 175.328 0.249 0.000 1.437 187 H CA -1.039 55.113 56.048 0.174 0.000 1.147 187 H CB 0.524 30.367 29.762 0.136 0.000 1.824 187 H HN 0.114 nan 8.280 nan 0.000 0.505 188 P HA -0.103 nan 4.420 nan 0.000 0.222 188 P C 0.624 178.150 177.300 0.376 0.000 1.147 188 P CA 1.349 64.617 63.100 0.280 0.000 0.790 188 P CB -0.096 31.596 31.700 -0.013 0.000 0.780 189 Y N -1.722 118.886 120.300 0.513 0.000 2.546 189 Y HA 0.297 4.865 4.550 0.029 0.000 0.287 189 Y C 1.025 177.158 175.900 0.388 0.000 1.158 189 Y CA -0.451 57.928 58.100 0.466 0.000 1.307 189 Y CB -0.406 38.379 38.460 0.542 0.000 1.036 189 Y HN -0.110 nan 8.280 nan 0.000 0.532 190 L N 0.304 121.704 121.223 0.295 0.000 2.492 190 L HA 0.299 4.656 4.340 0.029 0.000 0.259 190 L C 0.801 177.624 176.870 -0.078 0.000 1.229 190 L CA 0.046 54.888 54.840 0.004 0.000 0.903 190 L CB 0.449 42.368 42.059 -0.232 0.000 1.114 190 L HN 0.061 nan 8.230 nan 0.000 0.494 191 T N -1.778 112.796 114.554 0.034 0.000 3.067 191 T HA 0.031 4.399 4.350 0.029 0.000 0.261 191 T C 0.700 175.369 174.700 -0.051 0.000 1.110 191 T CA 0.416 62.532 62.100 0.027 0.000 1.113 191 T CB -0.107 68.823 68.868 0.103 0.000 0.917 191 T HN 0.551 nan 8.240 nan 0.000 0.499 192 Q N 0.378 120.144 119.800 -0.056 0.000 2.481 192 Q HA -0.234 4.124 4.340 0.029 0.000 0.272 192 Q C 0.747 176.701 176.000 -0.076 0.000 1.157 192 Q CA 1.012 56.776 55.803 -0.065 0.000 0.935 192 Q CB -1.910 26.777 28.738 -0.085 0.000 1.338 192 Q HN 0.779 nan 8.270 nan 0.000 0.494 193 E N 0.527 120.676 120.200 -0.086 0.000 2.097 193 E HA -0.202 4.166 4.350 0.029 0.000 0.196 193 E C 1.696 178.197 176.600 -0.165 0.000 1.000 193 E CA 1.456 57.791 56.400 -0.108 0.000 0.804 193 E CB 0.020 29.663 29.700 -0.095 0.000 0.740 193 E HN 0.407 nan 8.360 nan 0.000 0.454 194 K N 0.269 120.499 120.400 -0.283 0.000 2.031 194 K HA -0.118 4.219 4.320 0.029 0.000 0.205 194 K C 2.209 178.613 176.600 -0.327 0.000 1.049 194 K CA 0.668 56.604 56.287 -0.584 0.000 0.939 194 K CB -0.161 31.540 32.500 -1.332 0.000 0.717 194 K HN 0.022 nan 8.250 nan 0.000 0.438 195 L N 1.734 122.937 121.223 -0.034 0.000 2.093 195 L HA -0.101 4.257 4.340 0.029 0.000 0.208 195 L C 1.868 178.841 176.870 0.173 0.000 1.085 195 L CA 1.431 56.432 54.840 0.269 0.000 0.755 195 L CB -0.235 41.986 42.059 0.270 0.000 0.904 195 L HN 0.154 nan 8.230 nan 0.000 0.435 196 I N -0.938 119.658 120.570 0.043 0.000 2.226 196 I HA -0.292 3.896 4.170 0.029 0.000 0.245 196 I C 2.539 178.661 176.117 0.007 0.000 1.100 196 I CA 1.284 62.587 61.300 0.005 0.000 1.374 196 I CB -0.532 37.435 38.000 -0.055 0.000 1.057 196 I HN 0.450 nan 8.210 nan 0.000 0.413 197 Q N 0.737 120.532 119.800 -0.009 0.000 2.061 197 Q HA -0.278 4.080 4.340 0.029 0.000 0.204 197 Q C 2.264 178.296 176.000 0.054 0.000 0.984 197 Q CA 2.142 57.939 55.803 -0.010 0.000 0.846 197 Q CB -0.451 28.254 28.738 -0.055 0.000 0.902 197 Q HN 0.564 nan 8.270 nan 0.000 0.421 198 Y N 0.482 120.802 120.300 0.034 0.000 2.114 198 Y HA -0.271 4.296 4.550 0.029 0.000 0.284 198 Y C 2.568 178.508 175.900 0.068 0.000 1.143 198 Y CA 1.980 60.143 58.100 0.104 0.000 1.135 198 Y CB -0.764 37.847 38.460 0.251 0.000 0.980 198 Y HN 0.225 nan 8.280 nan 0.000 0.499 199 C N 0.799 120.110 119.300 0.018 0.000 2.413 199 C HA -0.231 4.247 4.460 0.029 0.000 0.276 199 C C 2.621 177.517 174.990 -0.157 0.000 1.236 199 C CA 1.608 60.559 59.018 -0.111 0.000 1.735 199 C CB -1.254 26.505 27.740 0.031 0.000 2.031 199 C HN 0.648 nan 8.230 nan 0.000 0.474 200 Q N 0.834 120.577 119.800 -0.095 0.000 2.224 200 Q HA -0.143 4.215 4.340 0.029 0.000 0.203 200 Q C 2.331 178.266 176.000 -0.108 0.000 0.970 200 Q CA 1.800 57.550 55.803 -0.088 0.000 0.865 200 Q CB -0.262 28.437 28.738 -0.065 0.000 0.922 200 Q HN 0.868 nan 8.270 nan 0.000 0.445 201 S N 0.132 115.750 115.700 -0.136 0.000 2.481 201 S HA -0.013 4.474 4.470 0.029 0.000 0.231 201 S C 1.423 175.920 174.600 -0.172 0.000 0.996 201 S CA 0.536 58.657 58.200 -0.130 0.000 0.942 201 S CB 0.180 63.317 63.200 -0.105 0.000 0.768 201 S HN 0.080 nan 8.310 nan 0.000 0.520 202 K N 1.016 121.261 120.400 -0.259 0.000 2.372 202 K HA 0.335 4.672 4.320 0.029 0.000 0.200 202 K C 1.092 177.603 176.600 -0.148 0.000 1.022 202 K CA 0.356 56.497 56.287 -0.243 0.000 1.125 202 K CB -0.297 31.960 32.500 -0.404 0.000 0.855 202 K HN 0.514 nan 8.250 nan 0.000 0.524 203 G N 2.070 110.800 108.800 -0.117 0.000 2.246 203 G HA2 -0.257 3.720 3.960 0.029 0.000 0.273 203 G HA3 -0.257 3.720 3.960 0.029 0.000 0.273 203 G C -0.109 174.753 174.900 -0.063 0.000 1.055 203 G CA 0.029 45.085 45.100 -0.073 0.000 0.851 203 G HN 0.324 nan 8.290 nan 0.000 0.500 204 I N 0.146 120.667 120.570 -0.081 0.000 2.389 204 I HA 0.332 4.519 4.170 0.029 0.000 0.288 204 I C 0.678 176.766 176.117 -0.048 0.000 0.999 204 I CA -1.204 60.060 61.300 -0.060 0.000 1.129 204 I CB 1.936 39.892 38.000 -0.074 0.000 1.288 204 I HN -0.102 nan 8.210 nan 0.000 0.444 205 V N 7.262 127.155 119.914 -0.034 0.000 2.637 205 V HA 0.128 4.265 4.120 0.029 0.000 0.296 205 V C 0.273 176.351 176.094 -0.027 0.000 1.046 205 V CA -0.271 62.008 62.300 -0.035 0.000 1.066 205 V CB 1.512 33.313 31.823 -0.036 0.000 0.968 205 V HN 0.377 nan 8.190 nan 0.000 0.483 206 V N 4.384 124.279 119.914 -0.031 0.000 2.427 206 V HA 0.371 4.508 4.120 0.029 0.000 0.286 206 V C 0.340 176.426 176.094 -0.014 0.000 1.034 206 V CA -0.339 61.948 62.300 -0.022 0.000 0.893 206 V CB 1.907 33.710 31.823 -0.033 0.000 0.982 206 V HN 0.954 nan 8.190 nan 0.000 0.452 207 T N 4.356 118.918 114.554 0.014 0.000 2.771 207 T HA 0.605 4.973 4.350 0.029 0.000 0.281 207 T C 0.097 174.821 174.700 0.040 0.000 0.982 207 T CA -0.213 61.918 62.100 0.052 0.000 0.978 207 T CB 1.361 70.297 68.868 0.114 0.000 0.930 207 T HN 0.885 nan 8.240 nan 0.000 0.447 208 A N 3.947 126.784 122.820 0.029 0.000 2.276 208 A HA 0.634 4.971 4.320 0.029 0.000 0.300 208 A C -0.398 177.258 177.584 0.121 0.000 1.235 208 A CA -0.635 51.403 52.037 0.001 0.000 0.867 208 A CB -0.170 18.812 19.000 -0.030 0.000 1.137 208 A HN 0.815 nan 8.150 nan 0.000 0.527 209 Y N 0.972 121.325 120.300 0.089 0.000 2.545 209 Y HA 0.588 5.155 4.550 0.028 0.000 0.324 209 Y C 0.575 176.597 175.900 0.204 0.000 1.220 209 Y CA -1.559 56.625 58.100 0.140 0.000 1.290 209 Y CB 0.178 38.720 38.460 0.137 0.000 1.355 209 Y HN 0.777 nan 8.280 nan 0.000 0.516 210 S N 1.085 117.135 115.700 0.583 0.000 3.477 210 S HA -0.130 4.358 4.470 0.029 0.000 0.371 210 S C -1.845 172.969 174.600 0.358 0.000 0.965 210 S CA 0.664 59.144 58.200 0.468 0.000 1.239 210 S CB -1.401 62.151 63.200 0.586 0.000 0.918 210 S HN 0.833 nan 8.310 nan 0.000 0.498 211 P HA 0.007 nan 4.420 nan 0.000 0.226 211 P C 0.863 178.263 177.300 0.166 0.000 1.153 211 P CA 0.730 63.966 63.100 0.227 0.000 0.777 211 P CB 0.005 31.804 31.700 0.165 0.000 0.794 212 L N -1.860 119.437 121.223 0.124 0.000 2.667 212 L HA 0.392 4.750 4.340 0.029 0.000 0.232 212 L C 1.339 178.223 176.870 0.024 0.000 1.138 212 L CA 0.420 55.297 54.840 0.063 0.000 0.921 212 L CB -0.713 41.383 42.059 0.061 0.000 1.180 212 L HN 0.035 nan 8.230 nan 0.000 0.487 213 G N 0.193 108.997 108.800 0.006 0.000 2.147 213 G HA2 -0.337 3.640 3.960 0.029 0.000 0.244 213 G HA3 -0.337 3.640 3.960 0.029 0.000 0.244 213 G C 0.512 175.488 174.900 0.126 0.000 1.005 213 G CA 0.404 45.494 45.100 -0.017 0.000 0.713 213 G HN 0.328 nan 8.290 nan 0.000 0.515 214 S N -0.418 115.351 115.700 0.114 0.000 3.447 214 S HA -0.155 4.333 4.470 0.029 0.000 0.371 214 S C 0.162 174.758 174.600 -0.006 0.000 0.951 214 S CA 1.089 59.330 58.200 0.069 0.000 1.269 214 S CB -0.284 63.024 63.200 0.180 0.000 0.919 214 S HN 0.697 nan 8.310 nan 0.000 0.516 215 P HA -0.074 nan 4.420 nan 0.000 0.225 215 P C 0.718 177.951 177.300 -0.112 0.000 1.148 215 P CA 1.357 64.442 63.100 -0.025 0.000 0.779 215 P CB -0.143 31.547 31.700 -0.017 0.000 0.780 216 D N -0.471 119.812 120.400 -0.195 0.000 2.340 216 D HA -0.043 4.615 4.640 0.029 0.000 0.217 216 D C 0.765 176.792 176.300 -0.455 0.000 1.081 216 D CA -0.240 53.590 54.000 -0.284 0.000 0.842 216 D CB -0.727 39.896 40.800 -0.296 0.000 0.934 216 D HN 0.261 nan 8.370 nan 0.000 0.511 217 R N 1.241 121.440 120.500 -0.501 0.000 2.538 217 R HA 0.112 4.469 4.340 0.029 0.000 0.282 217 R C -1.689 174.117 176.300 -0.823 0.000 1.009 217 R CA -0.785 54.814 56.100 -0.834 0.000 1.063 217 R CB -0.158 29.647 30.300 -0.826 0.000 0.945 217 R HN -0.113 nan 8.270 nan 0.000 0.414 218 P HA -0.091 nan 4.420 nan 0.000 0.230 218 P C 0.045 177.254 177.300 -0.153 0.000 1.158 218 P CA 0.833 63.715 63.100 -0.364 0.000 0.769 218 P CB -0.070 31.540 31.700 -0.150 0.000 0.807 219 W N -1.042 120.302 121.300 0.074 0.000 3.223 219 W HA 0.692 5.370 4.660 0.031 0.000 0.389 219 W C 0.072 176.651 176.519 0.101 0.000 1.118 219 W CA -1.009 56.384 57.345 0.079 0.000 1.902 219 W CB -1.163 28.351 29.460 0.089 0.000 1.094 219 W HN -0.144 nan 8.180 nan 0.000 0.666 220 A N 2.305 125.114 122.820 -0.019 0.000 2.531 220 A HA 0.313 4.651 4.320 0.029 0.000 0.236 220 A C 0.292 177.959 177.584 0.137 0.000 1.062 220 A CA 0.111 52.206 52.037 0.095 0.000 0.760 220 A CB 0.237 19.243 19.000 0.010 0.000 0.995 220 A HN 0.382 nan 8.150 nan 0.000 0.501 221 K N 2.630 123.135 120.400 0.175 0.000 2.259 221 K HA 0.387 4.725 4.320 0.029 0.000 0.252 221 K C -2.205 174.447 176.600 0.087 0.000 0.936 221 K CA -1.789 54.576 56.287 0.130 0.000 0.810 221 K CB 1.877 34.469 32.500 0.153 0.000 1.143 221 K HN 0.297 nan 8.250 nan 0.000 0.427 222 P HA -0.201 nan 4.420 nan 0.000 0.222 222 P C 0.721 178.024 177.300 0.006 0.000 1.147 222 P CA 1.029 64.143 63.100 0.023 0.000 0.790 222 P CB 0.270 31.978 31.700 0.014 0.000 0.780 223 E N -0.799 119.408 120.200 0.013 0.000 2.435 223 E HA -0.047 4.321 4.350 0.029 0.000 0.195 223 E C -0.031 176.535 176.600 -0.057 0.000 1.029 223 E CA 0.431 56.820 56.400 -0.018 0.000 0.865 223 E CB -0.793 28.904 29.700 -0.005 0.000 0.833 223 E HN 0.188 nan 8.360 nan 0.000 0.510 224 D N 3.953 124.342 120.400 -0.019 0.000 2.449 224 D HA 0.092 4.750 4.640 0.029 0.000 0.236 224 D C -1.914 174.214 176.300 -0.288 0.000 1.149 224 D CA -1.101 52.840 54.000 -0.098 0.000 0.878 224 D CB 0.342 41.229 40.800 0.145 0.000 1.198 224 D HN 0.116 nan 8.370 nan 0.000 0.446 225 P HA 0.027 nan 4.420 nan 0.000 0.269 225 P C -0.677 176.449 177.300 -0.290 0.000 1.215 225 P CA -0.281 62.476 63.100 -0.571 0.000 0.780 225 P CB 0.704 31.773 31.700 -1.052 0.000 0.898 226 S N 1.992 117.653 115.700 -0.063 0.000 2.733 226 S HA 0.269 4.757 4.470 0.029 0.000 0.307 226 S C 1.184 175.849 174.600 0.109 0.000 1.127 226 S CA -0.754 57.472 58.200 0.043 0.000 1.097 226 S CB -0.135 63.066 63.200 0.002 0.000 1.003 226 S HN 0.323 nan 8.310 nan 0.000 0.477 227 L N 4.453 125.736 121.223 0.100 0.000 2.017 227 L HA -0.089 4.268 4.340 0.029 0.000 0.208 227 L C 2.067 178.916 176.870 -0.035 0.000 1.073 227 L CA 1.452 56.251 54.840 -0.068 0.000 0.745 227 L CB -0.328 41.602 42.059 -0.214 0.000 0.894 227 L HN 0.673 nan 8.230 nan 0.000 0.432 228 L N -0.728 120.489 121.223 -0.010 0.000 2.265 228 L HA -0.168 4.190 4.340 0.029 0.000 0.215 228 L C 1.960 178.826 176.870 -0.006 0.000 1.117 228 L CA 0.739 55.575 54.840 -0.006 0.000 0.782 228 L CB -0.262 41.798 42.059 0.001 0.000 0.914 228 L HN 0.257 nan 8.230 nan 0.000 0.441 229 E N -0.939 119.260 120.200 -0.002 0.000 2.476 229 E HA 0.029 4.396 4.350 0.029 0.000 0.196 229 E C -0.044 176.548 176.600 -0.013 0.000 1.029 229 E CA 0.026 56.421 56.400 -0.009 0.000 0.896 229 E CB 0.000 29.693 29.700 -0.011 0.000 1.012 229 E HN 0.209 nan 8.360 nan 0.000 0.475 230 D N 2.018 122.414 120.400 -0.007 0.000 2.363 230 D HA -0.003 4.655 4.640 0.029 0.000 0.263 230 D C -1.555 174.722 176.300 -0.037 0.000 1.258 230 D CA -1.760 52.228 54.000 -0.021 0.000 0.907 230 D CB 1.454 42.251 40.800 -0.005 0.000 1.107 230 D HN -0.083 nan 8.370 nan 0.000 0.495 231 P HA -0.097 nan 4.420 nan 0.000 0.220 231 P C 1.085 178.367 177.300 -0.029 0.000 1.148 231 P CA 0.860 63.939 63.100 -0.035 0.000 0.803 231 P CB 0.320 31.997 31.700 -0.039 0.000 0.782 232 R N -0.611 119.855 120.500 -0.057 0.000 2.115 232 R HA 0.032 4.389 4.340 0.029 0.000 0.230 232 R C 2.367 178.706 176.300 0.064 0.000 1.111 232 R CA 1.027 57.117 56.100 -0.016 0.000 0.976 232 R CB -0.654 29.562 30.300 -0.139 0.000 0.870 232 R HN 0.262 nan 8.270 nan 0.000 0.445 233 I N 0.473 121.064 120.570 0.036 0.000 2.480 233 I HA -0.142 4.046 4.170 0.029 0.000 0.251 233 I C 1.832 177.967 176.117 0.030 0.000 1.124 233 I CA 0.923 62.257 61.300 0.057 0.000 1.444 233 I CB -0.088 37.928 38.000 0.027 0.000 1.098 233 I HN -0.000 nan 8.210 nan 0.000 0.428 234 K N 1.308 121.714 120.400 0.010 0.000 2.113 234 K HA -0.182 4.155 4.320 0.029 0.000 0.208 234 K C 2.216 178.823 176.600 0.012 0.000 1.047 234 K CA 1.669 57.959 56.287 0.005 0.000 0.928 234 K CB -0.285 32.211 32.500 -0.006 0.000 0.716 234 K HN 0.335 nan 8.250 nan 0.000 0.446 235 A N 1.078 123.909 122.820 0.019 0.000 1.898 235 A HA -0.115 4.223 4.320 0.029 0.000 0.216 235 A C 2.101 179.707 177.584 0.037 0.000 1.181 235 A CA 1.170 53.220 52.037 0.020 0.000 0.620 235 A CB -0.507 18.506 19.000 0.022 0.000 0.819 235 A HN 0.176 nan 8.150 nan 0.000 0.442 236 I N -0.182 120.426 120.570 0.063 0.000 2.226 236 I HA -0.299 3.889 4.170 0.029 0.000 0.245 236 I C 2.959 179.165 176.117 0.148 0.000 1.100 236 I CA 1.120 62.485 61.300 0.107 0.000 1.374 236 I CB -0.378 37.680 38.000 0.096 0.000 1.057 236 I HN 0.373 nan 8.210 nan 0.000 0.413 237 A N 0.745 123.611 122.820 0.077 0.000 1.933 237 A HA -0.122 4.215 4.320 0.029 0.000 0.218 237 A C 2.531 180.128 177.584 0.022 0.000 1.175 237 A CA 1.723 53.786 52.037 0.043 0.000 0.628 237 A CB -0.723 18.277 19.000 0.000 0.000 0.814 237 A HN 0.433 nan 8.150 nan 0.000 0.444 238 A N -0.248 122.576 122.820 0.007 0.000 2.015 238 A HA -0.135 4.202 4.320 0.029 0.000 0.219 238 A C 2.117 179.679 177.584 -0.037 0.000 1.163 238 A CA 1.796 53.822 52.037 -0.018 0.000 0.646 238 A CB -0.410 18.581 19.000 -0.016 0.000 0.806 238 A HN 0.511 nan 8.150 nan 0.000 0.448 239 K N -0.647 119.726 120.400 -0.044 0.000 2.097 239 K HA -0.184 4.154 4.320 0.029 0.000 0.206 239 K C 0.999 177.447 176.600 -0.252 0.000 1.049 239 K CA 1.502 57.705 56.287 -0.141 0.000 0.933 239 K CB -0.292 32.110 32.500 -0.163 0.000 0.717 239 K HN 0.692 nan 8.250 nan 0.000 0.442 240 H N 0.574 119.602 119.070 -0.069 0.000 2.529 240 H HA 0.137 4.710 4.556 0.030 0.000 0.277 240 H C -0.134 175.084 175.328 -0.183 0.000 1.004 240 H CA -0.033 55.944 56.048 -0.119 0.000 1.167 240 H CB 0.176 29.826 29.762 -0.187 0.000 1.445 240 H HN 0.304 nan 8.280 nan 0.000 0.554 241 N N 1.796 120.461 118.700 -0.057 0.000 2.721 241 N HA -0.159 4.598 4.740 0.029 0.000 0.249 241 N C -0.354 175.078 175.510 -0.130 0.000 1.072 241 N CA 0.817 53.821 53.050 -0.076 0.000 0.710 241 N CB -0.298 38.152 38.487 -0.061 0.000 0.993 241 N HN 0.350 nan 8.380 nan 0.000 0.547 242 K N 0.219 120.514 120.400 -0.175 0.000 2.306 242 K HA 0.451 4.788 4.320 0.029 0.000 0.236 242 K C 0.783 177.306 176.600 -0.129 0.000 1.013 242 K CA -0.384 55.755 56.287 -0.248 0.000 0.857 242 K CB 1.132 33.287 32.500 -0.575 0.000 1.214 242 K HN 0.176 nan 8.250 nan 0.000 0.449 243 T N -2.298 112.200 114.554 -0.094 0.000 2.899 243 T HA 0.140 4.508 4.350 0.029 0.000 0.284 243 T C 1.231 175.918 174.700 -0.022 0.000 1.004 243 T CA -0.290 61.786 62.100 -0.040 0.000 1.043 243 T CB 0.714 69.573 68.868 -0.015 0.000 1.013 243 T HN 0.428 nan 8.240 nan 0.000 0.518 244 T N 1.772 116.322 114.554 -0.007 0.000 2.699 244 T HA -0.155 4.212 4.350 0.029 0.000 0.268 244 T C 2.363 177.075 174.700 0.020 0.000 1.036 244 T CA 1.777 63.880 62.100 0.005 0.000 1.147 244 T CB -0.905 67.963 68.868 0.000 0.000 0.862 244 T HN 0.836 nan 8.240 nan 0.000 0.446 245 A N 1.154 123.989 122.820 0.025 0.000 1.933 245 A HA -0.192 4.145 4.320 0.029 0.000 0.218 245 A C 2.284 179.908 177.584 0.066 0.000 1.175 245 A CA 1.709 53.773 52.037 0.045 0.000 0.628 245 A CB -0.656 18.372 19.000 0.047 0.000 0.814 245 A HN 0.579 nan 8.150 nan 0.000 0.444 246 Q N -0.674 119.165 119.800 0.065 0.000 2.119 246 Q HA -0.096 4.262 4.340 0.029 0.000 0.201 246 Q C 2.132 178.257 176.000 0.209 0.000 0.972 246 Q CA 1.522 57.394 55.803 0.115 0.000 0.847 246 Q CB -0.313 28.460 28.738 0.059 0.000 0.903 246 Q HN 0.490 nan 8.270 nan 0.000 0.433 247 V N 1.053 121.058 119.914 0.151 0.000 2.295 247 V HA -0.258 3.880 4.120 0.029 0.000 0.246 247 V C 2.123 178.290 176.094 0.123 0.000 1.049 247 V CA 1.563 63.960 62.300 0.162 0.000 1.024 247 V CB -0.429 31.436 31.823 0.070 0.000 0.648 247 V HN 0.362 nan 8.190 nan 0.000 0.447 248 L N -0.875 120.406 121.223 0.096 0.000 2.201 248 L HA -0.143 4.214 4.340 0.029 0.000 0.212 248 L C 2.221 179.179 176.870 0.147 0.000 1.105 248 L CA 1.420 56.335 54.840 0.125 0.000 0.775 248 L CB -0.398 41.711 42.059 0.083 0.000 0.913 248 L HN 0.302 nan 8.230 nan 0.000 0.440 249 I N -0.877 119.749 120.570 0.094 0.000 2.333 249 I HA -0.183 4.004 4.170 0.029 0.000 0.246 249 I C 2.688 178.783 176.117 -0.038 0.000 1.106 249 I CA 0.544 61.864 61.300 0.034 0.000 1.411 249 I CB -0.137 37.871 38.000 0.014 0.000 1.082 249 I HN 0.119 nan 8.210 nan 0.000 0.420 250 R N 1.059 121.530 120.500 -0.048 0.000 2.120 250 R HA -0.199 4.159 4.340 0.029 0.000 0.234 250 R C 2.142 178.388 176.300 -0.090 0.000 1.123 250 R CA 1.426 57.407 56.100 -0.198 0.000 0.975 250 R CB -0.802 29.285 30.300 -0.355 0.000 0.866 250 R HN 0.259 nan 8.270 nan 0.000 0.446 251 F N 2.399 122.271 119.950 -0.130 0.000 2.043 251 F HA -0.079 4.466 4.527 0.030 0.000 0.297 251 F C -1.013 174.728 175.800 -0.099 0.000 1.121 251 F CA 1.216 59.155 58.000 -0.102 0.000 1.199 251 F CB -1.193 37.775 39.000 -0.054 0.000 0.968 251 F HN 0.094 nan 8.300 nan 0.000 0.478 252 P HA -0.177 nan 4.420 nan 0.000 0.219 252 P C 2.057 179.212 177.300 -0.243 0.000 1.150 252 P CA 1.853 64.733 63.100 -0.367 0.000 0.814 252 P CB -0.376 31.196 31.700 -0.214 0.000 0.787 253 M N -0.454 119.028 119.600 -0.196 0.000 2.106 253 M HA -0.190 4.307 4.480 0.029 0.000 0.259 253 M C 2.113 178.306 176.300 -0.179 0.000 1.068 253 M CA 1.885 57.069 55.300 -0.193 0.000 1.100 253 M CB -0.845 31.595 32.600 -0.268 0.000 1.351 253 M HN -0.002 nan 8.290 nan 0.000 0.404 254 Q N -0.355 119.336 119.800 -0.182 0.000 2.444 254 Q HA 0.010 4.367 4.340 0.029 0.000 0.206 254 Q C 0.872 176.787 176.000 -0.141 0.000 0.948 254 Q CA 0.316 56.032 55.803 -0.145 0.000 0.946 254 Q CB 0.194 28.862 28.738 -0.117 0.000 1.027 254 Q HN 0.501 nan 8.270 nan 0.000 0.513 255 R N 0.343 120.730 120.500 -0.189 0.000 2.466 255 R HA 0.097 4.455 4.340 0.029 0.000 0.279 255 R C -0.042 176.173 176.300 -0.143 0.000 0.976 255 R CA -0.192 55.798 56.100 -0.184 0.000 1.081 255 R CB 0.131 30.264 30.300 -0.279 0.000 1.215 255 R HN 0.091 nan 8.270 nan 0.000 0.546 256 N N 0.977 119.603 118.700 -0.122 0.000 2.754 256 N HA -0.160 4.597 4.740 0.029 0.000 0.248 256 N C -1.103 174.351 175.510 -0.093 0.000 1.093 256 N CA 0.678 53.672 53.050 -0.095 0.000 0.699 256 N CB -1.007 37.434 38.487 -0.078 0.000 1.016 256 N HN 0.249 nan 8.380 nan 0.000 0.552 257 L N -0.861 120.296 121.223 -0.110 0.000 2.352 257 L HA 0.632 4.990 4.340 0.029 0.000 0.269 257 L C 0.778 177.610 176.870 -0.064 0.000 1.034 257 L CA -1.291 53.494 54.840 -0.091 0.000 0.806 257 L CB 1.369 43.356 42.059 -0.120 0.000 1.244 257 L HN -0.225 nan 8.230 nan 0.000 0.447 258 V N 1.584 121.481 119.914 -0.027 0.000 2.686 258 V HA 0.420 4.558 4.120 0.029 0.000 0.295 258 V C -0.077 176.042 176.094 0.042 0.000 1.057 258 V CA -0.443 61.871 62.300 0.023 0.000 1.012 258 V CB 1.985 33.845 31.823 0.061 0.000 1.006 258 V HN 0.469 nan 8.190 nan 0.000 0.477 259 V N 5.954 125.903 119.914 0.059 0.000 2.841 259 V HA 0.640 4.777 4.120 0.029 0.000 0.310 259 V C -0.638 175.505 176.094 0.082 0.000 1.090 259 V CA -0.588 61.748 62.300 0.060 0.000 0.930 259 V CB 2.082 33.914 31.823 0.016 0.000 1.014 259 V HN 0.807 nan 8.190 nan 0.000 0.425 260 I N 4.079 124.712 120.570 0.104 0.000 2.925 260 I HA 0.544 4.732 4.170 0.029 0.000 0.296 260 I C -2.648 173.547 176.117 0.130 0.000 1.413 260 I CA -1.748 59.603 61.300 0.085 0.000 0.932 260 I CB 1.418 39.453 38.000 0.058 0.000 1.873 260 I HN 0.374 nan 8.210 nan 0.000 0.619 261 P HA 0.031 nan 4.420 nan 0.000 0.268 261 P C -0.690 176.680 177.300 0.116 0.000 1.204 261 P CA 0.037 63.222 63.100 0.142 0.000 0.768 261 P CB 1.302 33.093 31.700 0.152 0.000 0.842 262 K N 2.278 122.725 120.400 0.080 0.000 2.183 262 K HA 0.446 4.784 4.320 0.029 0.000 0.274 262 K C -0.829 175.769 176.600 -0.002 0.000 1.009 262 K CA -0.304 55.997 56.287 0.024 0.000 0.888 262 K CB 0.798 33.300 32.500 0.003 0.000 1.078 262 K HN 0.506 nan 8.250 nan 0.000 0.459 263 S N 2.267 117.947 115.700 -0.033 0.000 2.547 263 S HA 0.317 4.805 4.470 0.029 0.000 0.270 263 S C -0.209 174.351 174.600 -0.067 0.000 1.150 263 S CA -0.509 57.666 58.200 -0.042 0.000 0.850 263 S CB 1.206 64.401 63.200 -0.008 0.000 1.118 263 S HN 0.410 nan 8.310 nan 0.000 0.461 264 V N 0.616 120.493 119.914 -0.062 0.000 3.528 264 V HA 0.448 4.586 4.120 0.029 0.000 0.294 264 V C 0.331 176.398 176.094 -0.045 0.000 1.404 264 V CA 0.082 62.345 62.300 -0.061 0.000 1.065 264 V CB 0.062 31.848 31.823 -0.061 0.000 0.904 264 V HN 0.710 nan 8.190 nan 0.000 0.435 265 T N 3.950 118.484 114.554 -0.034 0.000 2.727 265 T HA 0.349 4.716 4.350 0.029 0.000 0.298 265 T C -1.633 173.061 174.700 -0.009 0.000 0.942 265 T CA -0.665 61.423 62.100 -0.020 0.000 0.997 265 T CB 1.440 70.299 68.868 -0.014 0.000 0.917 265 T HN 0.240 nan 8.240 nan 0.000 0.487 266 P HA -0.184 nan 4.420 nan 0.000 0.217 266 P C 1.572 178.887 177.300 0.024 0.000 1.151 266 P CA 0.823 63.924 63.100 0.001 0.000 0.849 266 P CB 0.284 31.983 31.700 -0.001 0.000 0.787 267 E N 0.188 120.402 120.200 0.023 0.000 2.051 267 E HA -0.213 4.155 4.350 0.029 0.000 0.192 267 E C 2.039 178.672 176.600 0.054 0.000 0.991 267 E CA 1.258 57.680 56.400 0.036 0.000 0.799 267 E CB -0.168 29.547 29.700 0.025 0.000 0.748 267 E HN 0.166 nan 8.360 nan 0.000 0.449 268 R N -0.035 120.492 120.500 0.045 0.000 2.115 268 R HA -0.027 4.331 4.340 0.029 0.000 0.230 268 R C 2.597 178.960 176.300 0.105 0.000 1.111 268 R CA 1.107 57.245 56.100 0.063 0.000 0.976 268 R CB -0.244 30.080 30.300 0.040 0.000 0.870 268 R HN 0.249 nan 8.270 nan 0.000 0.445 269 I N 0.590 121.213 120.570 0.089 0.000 2.226 269 I HA -0.293 3.894 4.170 0.029 0.000 0.245 269 I C 2.563 178.856 176.117 0.292 0.000 1.100 269 I CA 1.372 62.754 61.300 0.137 0.000 1.374 269 I CB -0.348 37.648 38.000 -0.007 0.000 1.057 269 I HN 0.205 nan 8.210 nan 0.000 0.413 270 A N 0.324 123.263 122.820 0.197 0.000 1.855 270 A HA -0.272 4.066 4.320 0.029 0.000 0.215 270 A C 2.321 180.042 177.584 0.228 0.000 1.191 270 A CA 1.918 54.085 52.037 0.217 0.000 0.613 270 A CB -0.752 18.328 19.000 0.134 0.000 0.829 270 A HN 0.518 nan 8.150 nan 0.000 0.442 271 E N 0.107 120.405 120.200 0.165 0.000 2.049 271 E HA -0.296 4.071 4.350 0.029 0.000 0.198 271 E C 1.573 178.267 176.600 0.157 0.000 1.007 271 E CA 1.745 58.225 56.400 0.132 0.000 0.809 271 E CB -0.287 29.467 29.700 0.089 0.000 0.749 271 E HN 0.527 nan 8.360 nan 0.000 0.450 272 N N -0.296 118.520 118.700 0.194 0.000 2.348 272 N HA -0.152 4.606 4.740 0.029 0.000 0.185 272 N C 1.276 176.906 175.510 0.199 0.000 1.019 272 N CA 0.814 53.984 53.050 0.201 0.000 0.880 272 N CB -0.373 38.269 38.487 0.259 0.000 0.965 272 N HN 0.246 nan 8.380 nan 0.000 0.437 273 F N 1.027 121.013 119.950 0.060 0.000 2.664 273 F HA 0.163 4.707 4.527 0.029 0.000 0.296 273 F C 0.634 176.479 175.800 0.076 0.000 1.125 273 F CA 0.339 58.300 58.000 -0.065 0.000 1.444 273 F CB 0.287 39.156 39.000 -0.217 0.000 1.114 273 F HN -0.214 nan 8.300 nan 0.000 0.576 274 K N 1.071 121.560 120.400 0.147 0.000 2.518 274 K HA 0.202 4.539 4.320 0.029 0.000 0.244 274 K C 0.259 176.927 176.600 0.114 0.000 1.232 274 K CA 0.022 56.389 56.287 0.133 0.000 1.189 274 K CB 0.182 32.769 32.500 0.145 0.000 1.737 274 K HN 0.159 nan 8.250 nan 0.000 0.333 275 V N -2.346 117.560 119.914 -0.013 0.000 3.276 275 V HA 0.230 4.368 4.120 0.029 0.000 0.319 275 V C 0.339 176.195 176.094 -0.397 0.000 1.476 275 V CA -0.246 62.008 62.300 -0.076 0.000 1.097 275 V CB -0.567 31.099 31.823 -0.261 0.000 0.988 275 V HN 0.298 nan 8.190 nan 0.000 0.473 276 F N 2.266 122.144 119.950 -0.120 0.000 2.695 276 F HA 0.344 4.888 4.527 0.029 0.000 0.303 276 F C 1.399 177.160 175.800 -0.065 0.000 1.091 276 F CA 0.170 58.076 58.000 -0.157 0.000 1.300 276 F CB 0.537 39.423 39.000 -0.191 0.000 1.071 276 F HN 0.382 nan 8.300 nan 0.000 0.578 277 D N -0.169 120.338 120.400 0.179 0.000 2.424 277 D HA 0.131 4.788 4.640 0.029 0.000 0.220 277 D C -0.057 176.406 176.300 0.271 0.000 1.150 277 D CA -0.056 54.058 54.000 0.191 0.000 0.831 277 D CB -0.550 40.359 40.800 0.181 0.000 0.981 277 D HN 0.203 nan 8.370 nan 0.000 0.500 278 F N -1.641 118.300 119.950 -0.015 0.000 2.741 278 F HA 0.653 5.198 4.527 0.029 0.000 0.311 278 F C -1.927 173.832 175.800 -0.069 0.000 1.149 278 F CA -1.269 56.717 58.000 -0.023 0.000 0.930 278 F CB 1.327 40.314 39.000 -0.022 0.000 1.312 278 F HN -0.195 nan 8.300 nan 0.000 0.450 279 E N 2.345 122.477 120.200 -0.114 0.000 2.246 279 E HA 0.526 4.893 4.350 0.029 0.000 0.266 279 E C -1.614 174.915 176.600 -0.118 0.000 0.880 279 E CA -0.844 55.425 56.400 -0.218 0.000 0.762 279 E CB 1.871 31.534 29.700 -0.061 0.000 1.180 279 E HN 0.822 nan 8.360 nan 0.000 0.416 280 L N 3.242 124.334 121.223 -0.219 0.000 2.416 280 L HA 0.148 4.505 4.340 0.029 0.000 0.272 280 L C 0.830 177.710 176.870 0.018 0.000 1.161 280 L CA -0.070 54.708 54.840 -0.104 0.000 0.845 280 L CB 0.814 42.825 42.059 -0.081 0.000 1.119 280 L HN 0.594 nan 8.230 nan 0.000 0.464 281 S N 0.970 116.738 115.700 0.114 0.000 2.634 281 S HA 0.040 4.527 4.470 0.029 0.000 0.261 281 S C 1.291 175.918 174.600 0.045 0.000 1.271 281 S CA -0.045 58.207 58.200 0.087 0.000 0.985 281 S CB 1.412 64.679 63.200 0.112 0.000 0.968 281 S HN 0.687 nan 8.310 nan 0.000 0.568 282 S N 0.110 115.828 115.700 0.030 0.000 2.370 282 S HA -0.238 4.249 4.470 0.029 0.000 0.226 282 S C 1.988 176.596 174.600 0.012 0.000 1.033 282 S CA 1.909 60.119 58.200 0.017 0.000 1.011 282 S CB -0.878 62.328 63.200 0.010 0.000 0.852 282 S HN 0.798 nan 8.310 nan 0.000 0.457 283 Q N 1.184 120.994 119.800 0.016 0.000 2.079 283 Q HA -0.091 4.266 4.340 0.029 0.000 0.200 283 Q C 1.556 177.548 176.000 -0.013 0.000 0.974 283 Q CA 2.154 57.958 55.803 0.003 0.000 0.840 283 Q CB -0.599 28.145 28.738 0.010 0.000 0.898 283 Q HN 0.553 nan 8.270 nan 0.000 0.430 284 D N -0.684 119.723 120.400 0.012 0.000 2.104 284 D HA -0.183 4.474 4.640 0.029 0.000 0.194 284 D C 1.697 177.950 176.300 -0.077 0.000 0.994 284 D CA 1.299 55.294 54.000 -0.009 0.000 0.830 284 D CB -0.106 40.730 40.800 0.061 0.000 0.959 284 D HN 0.306 nan 8.370 nan 0.000 0.452 285 M N 0.434 120.025 119.600 -0.014 0.000 2.117 285 M HA -0.087 4.411 4.480 0.029 0.000 0.262 285 M C 2.270 178.567 176.300 -0.005 0.000 1.065 285 M CA 1.157 56.484 55.300 0.044 0.000 1.114 285 M CB -1.346 31.309 32.600 0.091 0.000 1.361 285 M HN -0.040 nan 8.290 nan 0.000 0.408 286 T N 0.565 115.100 114.554 -0.032 0.000 2.746 286 T HA -0.120 4.247 4.350 0.029 0.000 0.267 286 T C 1.831 176.443 174.700 -0.147 0.000 1.039 286 T CA 2.000 64.068 62.100 -0.053 0.000 1.142 286 T CB -0.299 68.547 68.868 -0.036 0.000 0.866 286 T HN 0.408 nan 8.240 nan 0.000 0.444 287 T N 2.282 116.716 114.554 -0.201 0.000 2.708 287 T HA 0.043 4.411 4.350 0.029 0.000 0.266 287 T C 1.985 176.215 174.700 -0.783 0.000 1.037 287 T CA 0.899 62.778 62.100 -0.367 0.000 1.146 287 T CB -0.431 68.291 68.868 -0.242 0.000 0.865 287 T HN 0.238 nan 8.240 nan 0.000 0.435 288 L N 0.374 121.205 121.223 -0.653 0.000 2.093 288 L HA -0.001 4.357 4.340 0.029 0.000 0.208 288 L C 2.386 178.939 176.870 -0.528 0.000 1.085 288 L CA 0.956 55.287 54.840 -0.849 0.000 0.755 288 L CB -0.548 40.779 42.059 -1.219 0.000 0.904 288 L HN 0.238 nan 8.230 nan 0.000 0.435 289 L N -0.473 120.637 121.223 -0.188 0.000 2.191 289 L HA -0.170 4.188 4.340 0.029 0.000 0.212 289 L C 2.678 179.536 176.870 -0.021 0.000 1.103 289 L CA 1.298 56.172 54.840 0.057 0.000 0.769 289 L CB -0.520 41.602 42.059 0.104 0.000 0.908 289 L HN 0.382 nan 8.230 nan 0.000 0.438 290 S N -1.493 114.107 115.700 -0.167 0.000 2.561 290 S HA -0.114 4.374 4.470 0.029 0.000 0.225 290 S C 1.457 176.122 174.600 0.108 0.000 0.977 290 S CA 0.288 58.451 58.200 -0.061 0.000 0.926 290 S CB -0.374 62.771 63.200 -0.092 0.000 0.769 290 S HN 0.373 nan 8.310 nan 0.000 0.533 291 Y N 2.088 122.444 120.300 0.094 0.000 2.471 291 Y HA 0.390 4.957 4.550 0.029 0.000 0.286 291 Y C 0.878 176.930 175.900 0.252 0.000 1.188 291 Y CA -1.810 56.391 58.100 0.169 0.000 1.286 291 Y CB -1.573 37.007 38.460 0.199 0.000 1.072 291 Y HN 0.331 nan 8.280 nan 0.000 0.517 292 N N 1.696 120.585 118.700 0.315 0.000 2.412 292 N HA -0.052 4.705 4.740 0.029 0.000 0.258 292 N C 0.780 176.434 175.510 0.240 0.000 1.236 292 N CA 0.496 53.715 53.050 0.281 0.000 0.882 292 N CB 0.499 39.092 38.487 0.177 0.000 1.066 292 N HN 0.166 nan 8.380 nan 0.000 0.465 293 R N 2.037 122.696 120.500 0.264 0.000 2.531 293 R HA 0.184 4.542 4.340 0.029 0.000 0.316 293 R C -0.397 176.034 176.300 0.218 0.000 0.955 293 R CA -0.413 55.800 56.100 0.189 0.000 1.120 293 R CB -0.100 30.263 30.300 0.104 0.000 1.361 293 R HN 0.628 nan 8.270 nan 0.000 0.534 294 N N 0.658 119.493 118.700 0.225 0.000 2.735 294 N HA -0.209 4.549 4.740 0.029 0.000 0.248 294 N C -1.053 174.599 175.510 0.236 0.000 1.083 294 N CA 0.966 54.121 53.050 0.176 0.000 0.703 294 N CB -1.234 37.329 38.487 0.127 0.000 1.005 294 N HN 0.356 nan 8.380 nan 0.000 0.550 295 W N 1.648 123.034 121.300 0.143 0.000 2.316 295 W HA 0.388 5.067 4.660 0.032 0.000 0.308 295 W C 0.221 176.887 176.519 0.245 0.000 1.106 295 W CA -0.661 56.792 57.345 0.179 0.000 1.262 295 W CB 0.543 30.117 29.460 0.189 0.000 1.233 295 W HN -0.051 nan 8.180 nan 0.000 0.447 296 R N 4.500 124.738 120.500 -0.436 0.000 2.294 296 R HA 0.234 4.592 4.340 0.029 0.000 0.319 296 R C 1.135 177.042 176.300 -0.655 0.000 0.984 296 R CA -0.271 55.582 56.100 -0.411 0.000 0.861 296 R CB 1.697 31.822 30.300 -0.292 0.000 1.104 296 R HN 0.581 nan 8.270 nan 0.000 0.451 297 V N -0.429 119.269 119.914 -0.360 0.000 2.649 297 V HA 0.047 4.185 4.120 0.029 0.000 0.248 297 V C 0.524 176.863 176.094 0.409 0.000 1.054 297 V CA 0.683 62.953 62.300 -0.050 0.000 1.073 297 V CB 0.285 32.198 31.823 0.151 0.000 0.699 297 V HN 0.577 nan 8.190 nan 0.000 0.463 298 C N 2.471 121.994 119.300 0.371 0.000 2.250 298 C HA 0.891 5.369 4.460 0.029 0.000 0.319 298 C C 0.480 175.699 174.990 0.381 0.000 1.124 298 C CA 0.073 59.397 59.018 0.509 0.000 1.527 298 C CB -0.750 27.436 27.740 0.743 0.000 2.001 298 C HN 0.773 nan 8.230 nan 0.000 0.435 299 A N 3.383 126.292 122.820 0.149 0.000 3.044 299 A HA 0.429 4.767 4.320 0.029 0.000 0.289 299 A C -0.788 176.810 177.584 0.023 0.000 1.236 299 A CA -0.392 51.782 52.037 0.228 0.000 0.871 299 A CB -0.042 19.101 19.000 0.239 0.000 1.424 299 A HN 0.698 nan 8.150 nan 0.000 0.564 300 L N 2.757 123.916 121.223 -0.107 0.000 2.638 300 L HA 0.185 4.543 4.340 0.029 0.000 0.273 300 L C 1.086 177.911 176.870 -0.074 0.000 1.147 300 L CA 0.236 54.953 54.840 -0.205 0.000 0.941 300 L CB -0.270 41.657 42.059 -0.219 0.000 1.251 300 L HN 0.681 nan 8.230 nan 0.000 0.479 301 L N 4.169 125.333 121.223 -0.097 0.000 2.450 301 L HA -0.111 4.247 4.340 0.029 0.000 0.224 301 L C 1.957 178.749 176.870 -0.131 0.000 1.149 301 L CA 0.715 55.497 54.840 -0.097 0.000 0.816 301 L CB -0.536 41.479 42.059 -0.074 0.000 0.932 301 L HN 0.669 nan 8.230 nan 0.000 0.449 302 R N -1.037 119.391 120.500 -0.119 0.000 2.357 302 R HA -0.054 4.303 4.340 0.029 0.000 0.202 302 R C 1.550 177.774 176.300 -0.125 0.000 1.047 302 R CA 0.500 56.531 56.100 -0.116 0.000 1.034 302 R CB -0.283 29.951 30.300 -0.110 0.000 0.875 302 R HN 0.376 nan 8.270 nan 0.000 0.473 303 C N -0.649 118.581 119.300 -0.116 0.000 3.038 303 C HA 0.083 4.561 4.460 0.029 0.000 0.279 303 C C 2.252 177.142 174.990 -0.167 0.000 1.276 303 C CA -0.030 58.953 59.018 -0.058 0.000 1.697 303 C CB -0.175 27.599 27.740 0.056 0.000 2.032 303 C HN 0.537 nan 8.230 nan 0.000 0.636 304 T N -1.870 112.409 114.554 -0.459 0.000 3.051 304 T HA -0.076 4.292 4.350 0.029 0.000 0.269 304 T C 1.489 176.044 174.700 -0.243 0.000 1.127 304 T CA 1.470 63.051 62.100 -0.866 0.000 1.107 304 T CB -0.236 68.299 68.868 -0.555 0.000 0.898 304 T HN 0.390 nan 8.240 nan 0.000 0.517 305 S N -0.194 115.441 115.700 -0.110 0.000 2.524 305 S HA 0.099 4.587 4.470 0.029 0.000 0.216 305 S C 0.646 175.267 174.600 0.034 0.000 0.987 305 S CA -0.511 57.677 58.200 -0.021 0.000 0.909 305 S CB -0.341 62.827 63.200 -0.054 0.000 0.781 305 S HN 0.636 nan 8.310 nan 0.000 0.521 306 H N 3.529 122.584 119.070 -0.026 0.000 3.001 306 H HA 0.019 4.590 4.556 0.025 0.000 0.334 306 H C 1.442 176.790 175.328 0.033 0.000 1.034 306 H CA 0.714 56.764 56.048 0.004 0.000 1.420 306 H CB 0.721 30.498 29.762 0.025 0.000 1.405 306 H HN 0.256 nan 8.280 nan 0.000 0.593 307 K N 3.031 123.488 120.400 0.096 0.000 2.211 307 K HA -0.144 4.193 4.320 0.029 0.000 0.204 307 K C -0.076 176.601 176.600 0.129 0.000 1.047 307 K CA 1.710 58.053 56.287 0.093 0.000 0.935 307 K CB 0.324 32.829 32.500 0.009 0.000 0.728 307 K HN 0.431 nan 8.250 nan 0.000 0.452 308 D N -0.093 120.422 120.400 0.193 0.000 2.440 308 D HA 0.004 4.662 4.640 0.029 0.000 0.216 308 D C -0.518 175.713 176.300 -0.114 0.000 1.150 308 D CA -0.378 53.626 54.000 0.006 0.000 0.832 308 D CB -0.173 40.604 40.800 -0.039 0.000 0.992 308 D HN 0.164 nan 8.370 nan 0.000 0.502 309 Y N 3.551 123.764 120.300 -0.145 0.000 2.721 309 Y HA 0.020 4.585 4.550 0.026 0.000 0.329 309 Y C -1.283 174.365 175.900 -0.420 0.000 1.211 309 Y CA -1.024 56.889 58.100 -0.313 0.000 1.512 309 Y CB 1.003 39.273 38.460 -0.317 0.000 1.249 309 Y HN -0.083 nan 8.280 nan 0.000 0.549 310 P HA -0.063 nan 4.420 nan 0.000 0.227 310 P C -0.012 176.883 177.300 -0.675 0.000 1.161 310 P CA 1.084 63.645 63.100 -0.899 0.000 0.788 310 P CB 0.189 31.209 31.700 -1.134 0.000 0.822 311 F N -1.311 118.273 119.950 -0.610 0.000 2.750 311 F HA 0.251 4.799 4.527 0.035 0.000 0.297 311 F C 1.847 177.712 175.800 0.110 0.000 1.138 311 F CA -0.522 57.373 58.000 -0.175 0.000 1.346 311 F CB -0.896 38.027 39.000 -0.129 0.000 0.965 311 F HN -0.046 nan 8.300 nan 0.000 0.514 312 H N -0.464 118.796 119.070 0.315 0.000 2.448 312 H HA 0.052 4.625 4.556 0.028 0.000 0.292 312 H C 0.940 176.363 175.328 0.158 0.000 1.035 312 H CA 0.503 56.696 56.048 0.242 0.000 1.349 312 H CB 0.092 29.971 29.762 0.194 0.000 1.425 312 H HN 0.175 nan 8.280 nan 0.000 0.539 313 E N 1.301 121.638 120.200 0.228 0.000 2.383 313 E HA -0.031 4.337 4.350 0.029 0.000 0.264 313 E C 1.394 178.098 176.600 0.173 0.000 1.050 313 E CA 0.033 56.517 56.400 0.139 0.000 0.896 313 E CB 0.825 30.550 29.700 0.041 0.000 0.982 313 E HN 0.200 nan 8.360 nan 0.000 0.424 314 E N 2.079 122.381 120.200 0.170 0.000 2.114 314 E HA -0.163 4.205 4.350 0.029 0.000 0.199 314 E C 0.128 176.942 176.600 0.357 0.000 1.008 314 E CA 1.489 58.040 56.400 0.252 0.000 0.810 314 E CB 0.011 29.901 29.700 0.317 0.000 0.739 314 E HN 0.434 nan 8.360 nan 0.000 0.456 315 F N 0.000 120.003 119.950 0.088 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.044 58.000 0.074 0.000 1.383 315 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574