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 2pdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE PFPLDESGNV 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 LSCTSHKDYP 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 0.000 177.636 177.584 0.086 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 S N 1.621 117.343 115.700 0.036 0.000 2.461 2 S HA 0.158 4.643 4.470 0.024 0.000 0.228 2 S C 0.792 175.429 174.600 0.062 0.000 1.005 2 S CA 0.598 58.829 58.200 0.053 0.000 0.942 2 S CB 0.003 63.145 63.200 -0.096 0.000 0.776 2 S HN 0.734 nan 8.310 nan 0.000 0.514 3 R N -0.246 120.266 120.500 0.020 0.000 2.725 3 R HA 0.639 4.994 4.340 0.024 0.000 0.277 3 R C -1.558 174.724 176.300 -0.029 0.000 0.987 3 R CA -0.691 55.401 56.100 -0.013 0.000 0.901 3 R CB 1.966 32.255 30.300 -0.017 0.000 1.207 3 R HN 0.298 nan 8.270 nan 0.000 0.463 4 I N 2.102 122.635 120.570 -0.061 0.000 2.493 4 I HA 0.293 4.478 4.170 0.024 0.000 0.298 4 I C -0.944 175.139 176.117 -0.058 0.000 0.998 4 I CA -1.259 60.007 61.300 -0.056 0.000 1.137 4 I CB 1.619 39.580 38.000 -0.066 0.000 1.310 4 I HN 0.464 nan 8.210 nan 0.000 0.445 5 L N 7.974 129.176 121.223 -0.034 0.000 2.319 5 L HA 0.426 4.781 4.340 0.024 0.000 0.280 5 L C -0.972 175.891 176.870 -0.012 0.000 1.099 5 L CA 0.225 55.055 54.840 -0.017 0.000 0.828 5 L CB 0.538 42.592 42.059 -0.007 0.000 1.150 5 L HN 0.498 nan 8.230 nan 0.000 0.442 6 L N 4.598 125.825 121.223 0.007 0.000 2.439 6 L HA 0.345 4.700 4.340 0.024 0.000 0.259 6 L C 1.384 178.276 176.870 0.036 0.000 1.129 6 L CA -0.445 54.410 54.840 0.025 0.000 0.803 6 L CB 0.663 42.758 42.059 0.061 0.000 1.161 6 L HN 0.750 nan 8.230 nan 0.000 0.462 7 N N 0.597 119.324 118.700 0.045 0.000 2.575 7 N HA -0.129 4.626 4.740 0.024 0.000 0.192 7 N C 0.383 175.938 175.510 0.075 0.000 1.200 7 N CA 0.268 53.350 53.050 0.052 0.000 0.897 7 N CB -0.231 38.288 38.487 0.053 0.000 0.990 7 N HN 0.671 nan 8.380 nan 0.000 0.449 8 N N 0.019 118.764 118.700 0.075 0.000 2.214 8 N HA 0.090 4.845 4.740 0.024 0.000 0.214 8 N C 1.087 176.631 175.510 0.057 0.000 1.132 8 N CA 0.399 53.494 53.050 0.075 0.000 0.856 8 N CB 0.266 38.788 38.487 0.059 0.000 1.020 8 N HN 0.297 nan 8.380 nan 0.000 0.509 9 G N -0.634 108.196 108.800 0.050 0.000 2.205 9 G HA2 -0.233 3.742 3.960 0.024 0.000 0.261 9 G HA3 -0.233 3.742 3.960 0.024 0.000 0.261 9 G C 0.288 175.216 174.900 0.046 0.000 0.980 9 G CA 0.304 45.428 45.100 0.040 0.000 0.632 9 G HN 0.842 nan 8.290 nan 0.000 0.533 10 A N -0.121 122.741 122.820 0.070 0.000 2.286 10 A HA 0.739 5.074 4.320 0.024 0.000 0.286 10 A C 0.329 177.969 177.584 0.094 0.000 1.097 10 A CA 0.013 52.112 52.037 0.104 0.000 0.821 10 A CB 0.582 19.683 19.000 0.169 0.000 1.076 10 A HN 0.403 nan 8.150 nan 0.000 0.490 11 K N 0.901 121.357 120.400 0.094 0.000 2.206 11 K HA 0.478 4.813 4.320 0.024 0.000 0.264 11 K C -0.798 175.765 176.600 -0.061 0.000 0.967 11 K CA -0.033 56.265 56.287 0.019 0.000 0.844 11 K CB 1.837 34.348 32.500 0.019 0.000 1.099 11 K HN 0.748 nan 8.250 nan 0.000 0.441 12 M N 4.516 123.947 119.600 -0.281 0.000 2.205 12 M HA 0.338 4.833 4.480 0.024 0.000 0.344 12 M C -2.525 173.526 176.300 -0.415 0.000 1.085 12 M CA -2.092 52.745 55.300 -0.772 0.000 1.001 12 M CB 1.487 33.561 32.600 -0.876 0.000 1.626 12 M HN 0.231 nan 8.290 nan 0.000 0.442 13 P HA 0.060 nan 4.420 nan 0.000 0.271 13 P C 0.438 177.782 177.300 0.072 0.000 1.220 13 P CA 0.029 63.118 63.100 -0.019 0.000 0.768 13 P CB 0.171 31.951 31.700 0.133 0.000 0.848 14 I N 0.924 121.550 120.570 0.093 0.000 3.111 14 I HA 0.097 4.281 4.170 0.024 0.000 0.272 14 I C 0.161 176.350 176.117 0.120 0.000 1.268 14 I CA 0.856 62.204 61.300 0.081 0.000 1.467 14 I CB -0.091 37.926 38.000 0.029 0.000 1.087 14 I HN 0.082 nan 8.210 nan 0.000 0.467 15 L N 2.225 123.564 121.223 0.193 0.000 2.343 15 L HA 0.860 5.215 4.340 0.024 0.000 0.278 15 L C -0.158 176.855 176.870 0.237 0.000 0.996 15 L CA -0.296 54.639 54.840 0.160 0.000 0.831 15 L CB 1.121 43.227 42.059 0.077 0.000 1.232 15 L HN 0.112 nan 8.230 nan 0.000 0.413 16 G N 3.616 112.456 108.800 0.066 0.000 2.685 16 G HA2 0.559 4.534 3.960 0.024 0.000 0.298 16 G HA3 0.559 4.534 3.960 0.024 0.000 0.298 16 G C -1.819 173.177 174.900 0.160 0.000 1.277 16 G CA -0.814 44.241 45.100 -0.076 0.000 0.986 16 G HN 0.612 nan 8.290 nan 0.000 0.487 17 L N 1.317 122.633 121.223 0.155 0.000 2.264 17 L HA 0.687 5.042 4.340 0.024 0.000 0.289 17 L C 0.795 177.680 176.870 0.024 0.000 1.044 17 L CA -0.261 54.610 54.840 0.053 0.000 0.807 17 L CB 0.796 42.741 42.059 -0.190 0.000 1.192 17 L HN 0.615 nan 8.230 nan 0.000 0.425 18 G N 2.032 110.863 108.800 0.051 0.000 2.503 18 G HA2 0.420 4.395 3.960 0.024 0.000 0.257 18 G HA3 0.420 4.395 3.960 0.024 0.000 0.257 18 G C 0.416 175.343 174.900 0.045 0.000 1.214 18 G CA 0.297 45.445 45.100 0.079 0.000 0.839 18 G HN 0.799 nan 8.290 nan 0.000 0.559 19 T N -2.719 111.881 114.554 0.076 0.000 3.087 19 T HA 0.057 4.422 4.350 0.024 0.000 0.283 19 T C 0.090 174.749 174.700 -0.068 0.000 0.956 19 T CA -0.526 61.600 62.100 0.043 0.000 0.894 19 T CB -0.104 68.846 68.868 0.135 0.000 1.160 19 T HN 0.463 nan 8.240 nan 0.000 0.532 20 W N 3.920 124.894 121.300 -0.543 0.000 2.308 20 W HA 0.453 5.130 4.660 0.028 0.000 0.324 20 W C 0.436 176.720 176.519 -0.392 0.000 1.387 20 W CA -0.493 56.300 57.345 -0.920 0.000 1.250 20 W CB -0.035 28.725 29.460 -1.167 0.000 1.257 20 W HN 0.411 nan 8.180 nan 0.000 0.554 21 K N 2.382 122.529 120.400 -0.422 0.000 3.509 21 K HA -0.165 4.169 4.320 0.024 0.000 0.302 21 K C 0.073 176.528 176.600 -0.241 0.000 1.355 21 K CA 0.941 56.959 56.287 -0.448 0.000 0.953 21 K CB -1.907 30.123 32.500 -0.784 0.000 1.321 21 K HN 0.382 nan 8.250 nan 0.000 0.461 22 S N 2.573 118.184 115.700 -0.148 0.000 2.405 22 S HA 0.236 4.721 4.470 0.024 0.000 0.291 22 S C -2.196 172.375 174.600 -0.049 0.000 1.137 22 S CA -0.936 57.210 58.200 -0.090 0.000 1.061 22 S CB 0.557 63.722 63.200 -0.059 0.000 1.001 22 S HN -0.005 nan 8.310 nan 0.000 0.507 23 P HA 0.106 nan 4.420 nan 0.000 0.266 23 P C -1.913 175.380 177.300 -0.012 0.000 1.195 23 P CA -1.169 61.913 63.100 -0.031 0.000 0.768 23 P CB 0.003 31.680 31.700 -0.038 0.000 0.838 24 P HA -0.204 nan 4.420 nan 0.000 0.217 24 P C 1.556 178.856 177.300 -0.001 0.000 1.151 24 P CA 2.042 65.147 63.100 0.008 0.000 0.849 24 P CB -0.412 31.297 31.700 0.014 0.000 0.787 25 G N -1.040 107.755 108.800 -0.007 0.000 2.479 25 G HA2 -0.265 3.710 3.960 0.024 0.000 0.220 25 G HA3 -0.265 3.710 3.960 0.024 0.000 0.220 25 G C 1.498 176.389 174.900 -0.015 0.000 1.115 25 G CA 0.743 45.837 45.100 -0.011 0.000 0.757 25 G HN 0.356 nan 8.290 nan 0.000 0.560 26 Q N -1.635 118.153 119.800 -0.020 0.000 2.143 26 Q HA 0.267 4.621 4.340 0.024 0.000 0.242 26 Q C 1.943 177.925 176.000 -0.030 0.000 0.790 26 Q CA -0.141 55.646 55.803 -0.027 0.000 0.954 26 Q CB 0.647 29.363 28.738 -0.036 0.000 1.155 26 Q HN 0.184 nan 8.270 nan 0.000 0.474 27 V N 0.236 120.136 119.914 -0.024 0.000 2.548 27 V HA -0.159 3.976 4.120 0.024 0.000 0.249 27 V C 1.718 177.798 176.094 -0.023 0.000 1.055 27 V CA 2.327 64.613 62.300 -0.024 0.000 1.065 27 V CB -0.079 31.741 31.823 -0.005 0.000 0.681 27 V HN 0.415 nan 8.190 nan 0.000 0.462 28 T N 0.196 114.740 114.554 -0.016 0.000 2.635 28 T HA -0.246 4.118 4.350 0.024 0.000 0.267 28 T C 1.785 176.469 174.700 -0.026 0.000 1.040 28 T CA 2.135 64.225 62.100 -0.016 0.000 1.156 28 T CB -0.253 68.608 68.868 -0.011 0.000 0.863 28 T HN 0.582 nan 8.240 nan 0.000 0.430 29 E N 1.187 121.371 120.200 -0.028 0.000 2.110 29 E HA -0.022 4.343 4.350 0.024 0.000 0.193 29 E C 2.202 178.773 176.600 -0.047 0.000 0.988 29 E CA 1.246 57.627 56.400 -0.032 0.000 0.804 29 E CB -0.562 29.121 29.700 -0.027 0.000 0.745 29 E HN 0.443 nan 8.360 nan 0.000 0.458 30 A N -0.067 122.719 122.820 -0.057 0.000 1.883 30 A HA -0.164 4.170 4.320 0.024 0.000 0.217 30 A C 2.486 179.999 177.584 -0.119 0.000 1.186 30 A CA 1.787 53.773 52.037 -0.086 0.000 0.624 30 A CB -0.795 18.155 19.000 -0.083 0.000 0.822 30 A HN 0.203 nan 8.150 nan 0.000 0.444 31 V N -0.138 119.721 119.914 -0.092 0.000 2.358 31 V HA -0.245 3.890 4.120 0.024 0.000 0.246 31 V C 2.430 178.476 176.094 -0.080 0.000 1.047 31 V CA 2.300 64.543 62.300 -0.095 0.000 1.035 31 V CB -0.691 31.102 31.823 -0.049 0.000 0.658 31 V HN 0.538 nan 8.190 nan 0.000 0.452 32 K N -0.159 120.208 120.400 -0.056 0.000 2.009 32 K HA -0.168 4.167 4.320 0.024 0.000 0.210 32 K C 2.082 178.653 176.600 -0.049 0.000 1.049 32 K CA 1.650 57.912 56.287 -0.042 0.000 0.929 32 K CB -0.529 31.953 32.500 -0.030 0.000 0.714 32 K HN 0.285 nan 8.250 nan 0.000 0.440 33 V N 1.229 121.108 119.914 -0.059 0.000 2.343 33 V HA -0.287 3.847 4.120 0.024 0.000 0.247 33 V C 2.302 178.353 176.094 -0.072 0.000 1.051 33 V CA 2.032 64.301 62.300 -0.052 0.000 1.036 33 V CB -0.718 31.076 31.823 -0.049 0.000 0.654 33 V HN 0.416 nan 8.190 nan 0.000 0.451 34 A N 0.019 122.743 122.820 -0.160 0.000 1.892 34 A HA -0.238 4.097 4.320 0.024 0.000 0.218 34 A C 2.176 179.728 177.584 -0.054 0.000 1.188 34 A CA 2.261 54.132 52.037 -0.277 0.000 0.631 34 A CB -0.616 18.006 19.000 -0.631 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.447 35 I N -0.184 120.353 120.570 -0.054 0.000 2.226 35 I HA -0.249 3.936 4.170 0.024 0.000 0.245 35 I C 1.766 177.868 176.117 -0.025 0.000 1.100 35 I CA 1.555 62.846 61.300 -0.015 0.000 1.374 35 I CB -0.540 37.454 38.000 -0.011 0.000 1.057 35 I HN 0.260 nan 8.210 nan 0.000 0.413 36 D N 0.387 120.772 120.400 -0.026 0.000 2.178 36 D HA -0.123 4.531 4.640 0.024 0.000 0.201 36 D C 1.943 178.228 176.300 -0.024 0.000 0.980 36 D CA 1.436 55.425 54.000 -0.018 0.000 0.842 36 D CB -0.053 40.740 40.800 -0.011 0.000 0.948 36 D HN 0.385 nan 8.370 nan 0.000 0.472 37 V N -4.145 115.746 119.914 -0.037 0.000 3.542 37 V HA 0.606 4.740 4.120 0.024 0.000 0.296 37 V C 1.280 177.219 176.094 -0.258 0.000 1.364 37 V CA 0.601 62.869 62.300 -0.053 0.000 1.118 37 V CB 0.428 32.269 31.823 0.030 0.000 0.972 37 V HN 0.193 nan 8.190 nan 0.000 0.430 38 G N -1.018 107.588 108.800 -0.325 0.000 2.227 38 G HA2 -0.199 3.776 3.960 0.024 0.000 0.168 38 G HA3 -0.199 3.776 3.960 0.024 0.000 0.168 38 G C -0.262 174.267 174.900 -0.618 0.000 1.006 38 G CA -0.156 44.677 45.100 -0.446 0.000 0.684 38 G HN 0.483 nan 8.290 nan 0.000 0.489 39 Y N 1.097 120.948 120.300 -0.748 0.000 2.610 39 Y HA 0.483 5.048 4.550 0.024 0.000 0.332 39 Y C 1.786 177.649 175.900 -0.060 0.000 1.201 39 Y CA 0.143 58.048 58.100 -0.324 0.000 1.465 39 Y CB 0.605 38.962 38.460 -0.172 0.000 1.283 39 Y HN 0.004 nan 8.280 nan 0.000 0.563 40 R N 0.575 121.219 120.500 0.240 0.000 2.469 40 R HA 0.051 4.405 4.340 0.024 0.000 0.250 40 R C -0.427 176.068 176.300 0.325 0.000 0.909 40 R CA 0.024 56.259 56.100 0.226 0.000 1.050 40 R CB 0.161 30.573 30.300 0.187 0.000 1.256 40 R HN 0.764 nan 8.270 nan 0.000 0.550 41 H N 0.999 120.224 119.070 0.259 0.000 2.511 41 H HA 0.385 4.955 4.556 0.024 0.000 0.328 41 H C -0.819 174.663 175.328 0.257 0.000 1.044 41 H CA -0.596 55.620 56.048 0.280 0.000 1.212 41 H CB 0.945 30.848 29.762 0.235 0.000 1.428 41 H HN -0.190 nan 8.280 nan 0.000 0.483 42 I N 4.549 125.380 120.570 0.434 0.000 2.436 42 I HA 0.096 4.280 4.170 0.024 0.000 0.289 42 I C -0.378 175.922 176.117 0.305 0.000 1.010 42 I CA -0.645 60.799 61.300 0.239 0.000 1.098 42 I CB 1.367 39.457 38.000 0.150 0.000 1.266 42 I HN 0.729 nan 8.210 nan 0.000 0.434 43 D N 5.335 125.852 120.400 0.195 0.000 2.317 43 D HA 0.456 5.110 4.640 0.024 0.000 0.234 43 D C -0.672 175.778 176.300 0.250 0.000 1.112 43 D CA 0.116 54.258 54.000 0.237 0.000 0.840 43 D CB 0.862 41.778 40.800 0.193 0.000 1.078 43 D HN 0.507 nan 8.370 nan 0.000 0.486 44 C N 2.912 122.340 119.300 0.214 0.000 2.668 44 C HA 1.034 5.508 4.460 0.024 0.000 0.355 44 C C -0.103 174.889 174.990 0.003 0.000 1.277 44 C CA -0.555 58.584 59.018 0.202 0.000 1.787 44 C CB 0.927 28.748 27.740 0.136 0.000 2.233 44 C HN 0.790 nan 8.230 nan 0.000 0.495 45 A N -0.870 121.823 122.820 -0.211 0.000 2.589 45 A HA 0.573 4.907 4.320 0.024 0.000 0.296 45 A C 0.003 177.467 177.584 -0.199 0.000 1.062 45 A CA -0.262 51.525 52.037 -0.417 0.000 0.686 45 A CB 0.203 18.576 19.000 -1.044 0.000 1.282 45 A HN 1.061 nan 8.150 nan 0.000 0.404 46 H N 1.325 120.344 119.070 -0.084 0.000 2.387 46 H HA -0.122 4.449 4.556 0.024 0.000 0.299 46 H C 1.552 176.835 175.328 -0.076 0.000 1.099 46 H CA 3.108 59.145 56.048 -0.019 0.000 1.315 46 H CB 0.293 30.087 29.762 0.054 0.000 1.380 46 H HN 0.460 nan 8.280 nan 0.000 0.513 47 V N 0.162 119.896 119.914 -0.299 0.000 2.913 47 V HA -0.194 3.941 4.120 0.024 0.000 0.260 47 V C 1.188 177.190 176.094 -0.152 0.000 1.098 47 V CA 1.286 63.276 62.300 -0.517 0.000 1.121 47 V CB -0.797 30.402 31.823 -1.041 0.000 0.714 47 V HN 0.510 nan 8.190 nan 0.000 0.487 48 Y N -0.231 120.036 120.300 -0.056 0.000 2.561 48 Y HA 0.150 4.716 4.550 0.026 0.000 0.291 48 Y C 1.668 177.582 175.900 0.023 0.000 1.141 48 Y CA -0.419 57.721 58.100 0.067 0.000 1.303 48 Y CB -0.589 37.967 38.460 0.160 0.000 1.015 48 Y HN 0.309 nan 8.280 nan 0.000 0.547 49 Q N 0.691 120.530 119.800 0.064 0.000 2.453 49 Q HA -0.285 4.069 4.340 0.024 0.000 0.294 49 Q C 0.054 176.086 176.000 0.055 0.000 1.295 49 Q CA 1.247 57.045 55.803 -0.008 0.000 0.853 49 Q CB -2.411 26.312 28.738 -0.026 0.000 1.193 49 Q HN 0.959 nan 8.270 nan 0.000 0.461 50 N N -3.097 115.659 118.700 0.095 0.000 2.142 50 N HA 0.117 4.871 4.740 0.024 0.000 0.233 50 N C 0.654 176.215 175.510 0.085 0.000 1.335 50 N CA -0.333 52.770 53.050 0.088 0.000 0.837 50 N CB 0.422 38.968 38.487 0.098 0.000 1.238 50 N HN 0.058 nan 8.380 nan 0.000 0.501 51 E N 1.434 121.688 120.200 0.089 0.000 2.110 51 E HA -0.224 4.141 4.350 0.024 0.000 0.193 51 E C 1.374 178.006 176.600 0.052 0.000 0.988 51 E CA 1.216 57.664 56.400 0.080 0.000 0.804 51 E CB -0.098 29.657 29.700 0.090 0.000 0.745 51 E HN 0.441 nan 8.360 nan 0.000 0.458 52 N N 1.347 120.076 118.700 0.047 0.000 2.094 52 N HA -0.233 4.521 4.740 0.024 0.000 0.191 52 N C 1.496 177.019 175.510 0.023 0.000 1.023 52 N CA 1.803 54.871 53.050 0.031 0.000 0.857 52 N CB 0.040 38.545 38.487 0.030 0.000 1.013 52 N HN 0.040 nan 8.380 nan 0.000 0.426 53 E N -0.762 119.455 120.200 0.027 0.000 2.170 53 E HA 0.032 4.397 4.350 0.024 0.000 0.191 53 E C 2.057 178.666 176.600 0.015 0.000 0.981 53 E CA 0.454 56.865 56.400 0.018 0.000 0.830 53 E CB -0.040 29.671 29.700 0.018 0.000 0.775 53 E HN 0.149 nan 8.360 nan 0.000 0.470 54 V N 0.725 120.654 119.914 0.026 0.000 2.255 54 V HA -0.271 3.864 4.120 0.024 0.000 0.247 54 V C 2.298 178.398 176.094 0.010 0.000 1.051 54 V CA 2.158 64.472 62.300 0.023 0.000 1.018 54 V CB -1.189 30.661 31.823 0.045 0.000 0.641 54 V HN 0.458 nan 8.190 nan 0.000 0.445 55 G N -0.255 108.550 108.800 0.009 0.000 2.469 55 G HA2 -0.237 3.738 3.960 0.024 0.000 0.219 55 G HA3 -0.237 3.738 3.960 0.024 0.000 0.219 55 G C 1.673 176.569 174.900 -0.007 0.000 1.150 55 G CA 1.300 46.397 45.100 -0.005 0.000 0.763 55 G HN 0.384 nan 8.290 nan 0.000 0.561 56 V N 1.582 121.495 119.914 -0.002 0.000 2.282 56 V HA -0.223 3.911 4.120 0.024 0.000 0.249 56 V C 3.328 179.418 176.094 -0.007 0.000 1.057 56 V CA 2.302 64.599 62.300 -0.004 0.000 1.032 56 V CB -1.006 30.816 31.823 -0.001 0.000 0.645 56 V HN 0.507 nan 8.190 nan 0.000 0.447 57 A N -0.410 122.405 122.820 -0.007 0.000 1.898 57 A HA -0.126 4.209 4.320 0.024 0.000 0.216 57 A C 2.179 179.756 177.584 -0.012 0.000 1.181 57 A CA 1.791 53.821 52.037 -0.012 0.000 0.620 57 A CB -0.504 18.486 19.000 -0.016 0.000 0.819 57 A HN 0.507 nan 8.150 nan 0.000 0.442 58 I N -0.793 119.770 120.570 -0.011 0.000 2.142 58 I HA -0.316 3.869 4.170 0.024 0.000 0.240 58 I C 2.842 178.950 176.117 -0.014 0.000 1.078 58 I CA 1.638 62.930 61.300 -0.013 0.000 1.343 58 I CB -0.448 37.540 38.000 -0.019 0.000 1.046 58 I HN 0.437 nan 8.210 nan 0.000 0.405 59 Q N 0.417 120.207 119.800 -0.015 0.000 2.077 59 Q HA -0.312 4.042 4.340 0.024 0.000 0.206 59 Q C 2.212 178.207 176.000 -0.009 0.000 0.989 59 Q CA 2.146 57.941 55.803 -0.013 0.000 0.853 59 Q CB -0.141 28.589 28.738 -0.013 0.000 0.907 59 Q HN 0.475 nan 8.270 nan 0.000 0.418 60 E N 0.023 120.218 120.200 -0.008 0.000 2.085 60 E HA -0.206 4.159 4.350 0.024 0.000 0.194 60 E C 1.732 178.328 176.600 -0.006 0.000 0.994 60 E CA 0.974 57.370 56.400 -0.007 0.000 0.801 60 E CB 0.217 29.913 29.700 -0.007 0.000 0.743 60 E HN 0.081 nan 8.360 nan 0.000 0.453 61 K N 0.194 120.590 120.400 -0.006 0.000 2.288 61 K HA -0.073 4.262 4.320 0.024 0.000 0.201 61 K C 2.158 178.757 176.600 -0.001 0.000 1.048 61 K CA 0.486 56.771 56.287 -0.004 0.000 0.956 61 K CB -0.057 32.440 32.500 -0.005 0.000 0.746 61 K HN 0.280 nan 8.250 nan 0.000 0.461 62 L N -0.161 121.061 121.223 -0.003 0.000 2.109 62 L HA -0.083 4.271 4.340 0.024 0.000 0.207 62 L C 2.591 179.461 176.870 0.000 0.000 1.086 62 L CA 0.990 55.829 54.840 -0.000 0.000 0.760 62 L CB -0.284 41.773 42.059 -0.003 0.000 0.910 62 L HN 0.034 nan 8.230 nan 0.000 0.437 63 R N 0.289 120.788 120.500 -0.002 0.000 2.081 63 R HA -0.135 4.220 4.340 0.024 0.000 0.235 63 R C 2.099 178.399 176.300 -0.000 0.000 1.131 63 R CA 1.252 57.351 56.100 -0.001 0.000 0.960 63 R CB -0.080 30.218 30.300 -0.003 0.000 0.856 63 R HN 0.340 nan 8.270 nan 0.000 0.436 64 E N 0.295 120.494 120.200 -0.001 0.000 2.409 64 E HA -0.172 4.192 4.350 0.024 0.000 0.198 64 E C -0.016 176.584 176.600 0.001 0.000 1.024 64 E CA 0.414 56.814 56.400 -0.000 0.000 0.861 64 E CB 0.154 29.853 29.700 -0.001 0.000 0.788 64 E HN 0.308 nan 8.360 nan 0.000 0.521 65 Q N -1.335 118.467 119.800 0.002 0.000 2.503 65 Q HA -0.202 4.152 4.340 0.024 0.000 0.267 65 Q C 0.894 176.897 176.000 0.005 0.000 1.030 65 Q CA 0.250 56.056 55.803 0.004 0.000 1.041 65 Q CB -1.689 27.051 28.738 0.004 0.000 1.406 65 Q HN 0.191 nan 8.270 nan 0.000 0.524 66 V N -1.210 118.707 119.914 0.004 0.000 2.407 66 V HA -0.037 4.098 4.120 0.024 0.000 0.245 66 V C 1.041 177.140 176.094 0.008 0.000 1.041 66 V CA 1.675 63.978 62.300 0.005 0.000 1.040 66 V CB 0.389 32.213 31.823 0.001 0.000 0.671 66 V HN 0.373 nan 8.190 nan 0.000 0.455 67 V N -2.997 116.923 119.914 0.010 0.000 3.130 67 V HA 0.613 4.747 4.120 0.024 0.000 0.310 67 V C -0.947 175.157 176.094 0.017 0.000 1.158 67 V CA -1.310 61.000 62.300 0.017 0.000 1.029 67 V CB 2.164 33.999 31.823 0.021 0.000 1.057 67 V HN 0.140 nan 8.190 nan 0.000 0.436 68 K N 0.335 120.750 120.400 0.024 0.000 2.156 68 K HA 0.536 4.870 4.320 0.024 0.000 0.250 68 K C 0.606 177.227 176.600 0.035 0.000 0.955 68 K CA -1.014 55.290 56.287 0.027 0.000 0.855 68 K CB 2.093 34.611 32.500 0.030 0.000 1.101 68 K HN 0.725 nan 8.250 nan 0.000 0.434 69 R N 1.864 122.385 120.500 0.035 0.000 2.117 69 R HA -0.195 4.159 4.340 0.024 0.000 0.243 69 R C 0.796 177.141 176.300 0.075 0.000 1.143 69 R CA 1.979 58.099 56.100 0.035 0.000 0.968 69 R CB -0.174 30.155 30.300 0.049 0.000 0.863 69 R HN 0.648 nan 8.270 nan 0.000 0.444 70 E N 0.021 120.279 120.200 0.097 0.000 2.347 70 E HA -0.103 4.262 4.350 0.024 0.000 0.196 70 E C 1.511 178.174 176.600 0.104 0.000 1.008 70 E CA 1.250 57.720 56.400 0.117 0.000 0.852 70 E CB -0.018 29.729 29.700 0.079 0.000 0.783 70 E HN 0.549 nan 8.360 nan 0.000 0.505 71 E N 0.050 120.300 120.200 0.084 0.000 2.371 71 E HA 0.032 4.397 4.350 0.024 0.000 0.194 71 E C 0.109 176.776 176.600 0.112 0.000 1.012 71 E CA 0.102 56.555 56.400 0.087 0.000 0.860 71 E CB 0.228 29.966 29.700 0.064 0.000 0.811 71 E HN 0.227 nan 8.360 nan 0.000 0.502 72 L N 0.593 121.874 121.223 0.096 0.000 2.357 72 L HA 0.317 4.671 4.340 0.024 0.000 0.273 72 L C -0.512 176.434 176.870 0.128 0.000 1.080 72 L CA -0.629 54.274 54.840 0.105 0.000 0.803 72 L CB 0.836 42.919 42.059 0.040 0.000 1.174 72 L HN -0.038 nan 8.230 nan 0.000 0.443 73 F N 4.018 123.994 119.950 0.044 0.000 2.552 73 F HA 0.442 4.983 4.527 0.024 0.000 0.369 73 F C -0.438 175.381 175.800 0.031 0.000 1.112 73 F CA -0.628 57.375 58.000 0.005 0.000 1.129 73 F CB 0.548 39.510 39.000 -0.063 0.000 1.360 73 F HN 0.102 nan 8.300 nan 0.000 0.473 74 I N 6.059 126.547 120.570 -0.135 0.000 2.331 74 I HA 0.349 4.534 4.170 0.024 0.000 0.292 74 I C -0.301 175.790 176.117 -0.043 0.000 0.998 74 I CA -0.794 60.494 61.300 -0.020 0.000 1.267 74 I CB 1.166 39.109 38.000 -0.095 0.000 1.386 74 I HN 0.066 nan 8.210 nan 0.000 0.476 75 V N 5.377 125.378 119.914 0.144 0.000 2.513 75 V HA 0.590 4.724 4.120 0.024 0.000 0.299 75 V C 0.216 176.392 176.094 0.136 0.000 1.035 75 V CA -0.346 62.051 62.300 0.162 0.000 0.889 75 V CB 1.827 33.831 31.823 0.302 0.000 0.988 75 V HN 0.889 nan 8.190 nan 0.000 0.440 76 S N 3.208 118.997 115.700 0.149 0.000 2.704 76 S HA 0.750 5.235 4.470 0.024 0.000 0.296 76 S C -1.363 173.274 174.600 0.061 0.000 1.138 76 S CA -0.865 57.419 58.200 0.140 0.000 0.875 76 S CB 1.885 65.206 63.200 0.202 0.000 1.151 76 S HN 0.737 nan 8.310 nan 0.000 0.500 77 K N 1.458 121.805 120.400 -0.088 0.000 2.427 77 K HA 0.454 4.789 4.320 0.024 0.000 0.252 77 K C -1.494 175.012 176.600 -0.156 0.000 0.931 77 K CA -0.869 55.243 56.287 -0.291 0.000 0.793 77 K CB 1.934 34.183 32.500 -0.418 0.000 1.211 77 K HN 0.426 nan 8.250 nan 0.000 0.426 78 L N 3.634 124.613 121.223 -0.407 0.000 2.433 78 L HA 0.158 4.513 4.340 0.024 0.000 0.275 78 L C -0.157 176.883 176.870 0.283 0.000 1.128 78 L CA 0.033 54.838 54.840 -0.058 0.000 0.875 78 L CB 0.125 42.047 42.059 -0.228 0.000 1.171 78 L HN 0.666 nan 8.230 nan 0.000 0.463 79 W N 5.891 127.348 121.300 0.262 0.000 2.161 79 W HA 0.091 4.772 4.660 0.036 0.000 0.344 79 W C 0.766 177.371 176.519 0.144 0.000 1.262 79 W CA -0.924 56.556 57.345 0.225 0.000 1.270 79 W CB 1.277 30.926 29.460 0.315 0.000 1.126 79 W HN 0.657 nan 8.180 nan 0.000 0.598 80 C N 1.346 119.691 119.300 -1.593 0.000 2.419 80 C HA -0.191 4.283 4.460 0.024 0.000 0.281 80 C C 2.538 176.898 174.990 -1.050 0.000 1.336 80 C CA 1.840 59.857 59.018 -1.667 0.000 1.770 80 C CB -1.723 24.249 27.740 -2.947 0.000 1.929 80 C HN 0.752 nan 8.230 nan 0.000 0.509 81 T N -3.246 110.860 114.554 -0.746 0.000 3.148 81 T HA -0.012 4.353 4.350 0.024 0.000 0.253 81 T C 0.619 175.024 174.700 -0.492 0.000 1.134 81 T CA 0.802 62.626 62.100 -0.460 0.000 1.051 81 T CB -0.488 68.164 68.868 -0.360 0.000 0.959 81 T HN 0.589 nan 8.240 nan 0.000 0.525 82 Y N -0.090 120.230 120.300 0.032 0.000 2.696 82 Y HA 0.414 4.977 4.550 0.022 0.000 0.260 82 Y C 1.795 177.779 175.900 0.141 0.000 1.165 82 Y CA -1.442 56.718 58.100 0.100 0.000 1.189 82 Y CB -0.405 38.127 38.460 0.119 0.000 1.180 82 Y HN 0.427 nan 8.280 nan 0.000 0.538 83 H N -0.402 118.679 119.070 0.018 0.000 2.502 83 H HA -0.004 4.559 4.556 0.011 0.000 0.283 83 H C 0.242 175.596 175.328 0.044 0.000 1.015 83 H CA 0.139 56.197 56.048 0.018 0.000 1.298 83 H CB 0.510 30.248 29.762 -0.039 0.000 1.411 83 H HN 0.278 nan 8.280 nan 0.000 0.556 84 E N 1.402 121.699 120.200 0.162 0.000 2.502 84 E HA -0.069 4.295 4.350 0.024 0.000 0.261 84 E C 1.161 177.814 176.600 0.089 0.000 0.974 84 E CA 0.019 56.482 56.400 0.106 0.000 0.936 84 E CB 0.682 30.432 29.700 0.083 0.000 0.926 84 E HN 0.151 nan 8.360 nan 0.000 0.459 85 K N 2.227 122.666 120.400 0.064 0.000 2.059 85 K HA -0.180 4.154 4.320 0.024 0.000 0.212 85 K C 1.832 178.458 176.600 0.042 0.000 1.050 85 K CA 1.614 57.927 56.287 0.044 0.000 0.927 85 K CB -0.365 32.156 32.500 0.035 0.000 0.714 85 K HN 0.710 nan 8.250 nan 0.000 0.447 86 G N 0.645 109.473 108.800 0.047 0.000 2.625 86 G HA2 -0.104 3.871 3.960 0.024 0.000 0.214 86 G HA3 -0.104 3.871 3.960 0.024 0.000 0.214 86 G C 1.345 176.280 174.900 0.058 0.000 1.132 86 G CA 0.179 45.305 45.100 0.043 0.000 0.782 86 G HN 0.150 nan 8.290 nan 0.000 0.538 87 L N -0.179 121.098 121.223 0.090 0.000 2.609 87 L HA 0.146 4.500 4.340 0.024 0.000 0.230 87 L C 2.482 179.414 176.870 0.104 0.000 1.087 87 L CA -0.106 54.817 54.840 0.137 0.000 0.874 87 L CB 0.235 42.442 42.059 0.245 0.000 1.114 87 L HN 0.009 nan 8.230 nan 0.000 0.488 88 V N 0.638 120.598 119.914 0.077 0.000 2.307 88 V HA -0.283 3.852 4.120 0.024 0.000 0.245 88 V C 2.562 178.658 176.094 0.003 0.000 1.045 88 V CA 1.907 64.243 62.300 0.060 0.000 1.024 88 V CB -0.418 31.432 31.823 0.045 0.000 0.651 88 V HN 0.413 nan 8.190 nan 0.000 0.449 89 K N 0.346 120.731 120.400 -0.024 0.000 2.026 89 K HA -0.156 4.178 4.320 0.024 0.000 0.208 89 K C 2.188 178.729 176.600 -0.098 0.000 1.048 89 K CA 1.692 57.938 56.287 -0.068 0.000 0.929 89 K CB -0.695 31.771 32.500 -0.057 0.000 0.713 89 K HN 0.477 nan 8.250 nan 0.000 0.439 90 G N 0.319 109.073 108.800 -0.076 0.000 2.440 90 G HA2 -0.297 3.678 3.960 0.024 0.000 0.218 90 G HA3 -0.297 3.678 3.960 0.024 0.000 0.218 90 G C 1.553 176.334 174.900 -0.199 0.000 1.154 90 G CA 1.029 46.066 45.100 -0.105 0.000 0.767 90 G HN 0.457 nan 8.290 nan 0.000 0.552 91 A N -0.343 122.322 122.820 -0.258 0.000 1.930 91 A HA -0.070 4.265 4.320 0.024 0.000 0.217 91 A C 2.563 179.978 177.584 -0.282 0.000 1.175 91 A CA 1.756 53.516 52.037 -0.462 0.000 0.627 91 A CB -1.096 17.565 19.000 -0.565 0.000 0.815 91 A HN 0.519 nan 8.150 nan 0.000 0.443 92 C N -0.500 118.676 119.300 -0.208 0.000 2.446 92 C HA -0.100 4.374 4.460 0.024 0.000 0.277 92 C C 2.734 177.542 174.990 -0.303 0.000 1.275 92 C CA 1.492 60.280 59.018 -0.383 0.000 1.727 92 C CB -1.288 26.123 27.740 -0.549 0.000 2.010 92 C HN 0.661 nan 8.230 nan 0.000 0.486 93 Q N 0.229 119.896 119.800 -0.222 0.000 2.172 93 Q HA -0.173 4.181 4.340 0.024 0.000 0.200 93 Q C 2.140 178.051 176.000 -0.148 0.000 0.964 93 Q CA 1.378 57.080 55.803 -0.168 0.000 0.855 93 Q CB -0.230 28.433 28.738 -0.126 0.000 0.918 93 Q HN 0.590 nan 8.270 nan 0.000 0.444 94 K N 0.743 121.039 120.400 -0.174 0.000 2.057 94 K HA -0.079 4.256 4.320 0.024 0.000 0.206 94 K C 1.946 178.482 176.600 -0.107 0.000 1.050 94 K CA 1.686 57.883 56.287 -0.150 0.000 0.935 94 K CB -0.497 31.860 32.500 -0.240 0.000 0.715 94 K HN -0.038 nan 8.250 nan 0.000 0.439 95 T N 1.090 115.563 114.554 -0.135 0.000 2.746 95 T HA -0.041 4.324 4.350 0.024 0.000 0.267 95 T C 1.645 176.302 174.700 -0.072 0.000 1.039 95 T CA 1.466 63.532 62.100 -0.057 0.000 1.142 95 T CB -0.181 68.667 68.868 -0.032 0.000 0.866 95 T HN 0.131 nan 8.240 nan 0.000 0.444 96 L N 0.609 121.756 121.223 -0.126 0.000 2.083 96 L HA -0.087 4.267 4.340 0.024 0.000 0.209 96 L C 2.821 179.643 176.870 -0.080 0.000 1.083 96 L CA 1.135 55.904 54.840 -0.119 0.000 0.752 96 L CB -0.461 41.514 42.059 -0.140 0.000 0.899 96 L HN 0.278 nan 8.230 nan 0.000 0.433 97 S N -0.448 115.211 115.700 -0.068 0.000 2.371 97 S HA -0.186 4.298 4.470 0.024 0.000 0.224 97 S C 1.632 176.217 174.600 -0.026 0.000 1.029 97 S CA 1.368 59.541 58.200 -0.045 0.000 0.978 97 S CB -0.176 62.999 63.200 -0.041 0.000 0.833 97 S HN 0.369 nan 8.310 nan 0.000 0.466 98 D N 1.434 121.827 120.400 -0.013 0.000 2.116 98 D HA -0.076 4.578 4.640 0.024 0.000 0.193 98 D C 1.731 178.032 176.300 0.002 0.000 0.998 98 D CA 1.161 55.167 54.000 0.011 0.000 0.836 98 D CB -0.396 40.431 40.800 0.045 0.000 0.951 98 D HN 0.403 nan 8.370 nan 0.000 0.449 99 L N -0.262 120.953 121.223 -0.014 0.000 2.552 99 L HA 0.041 4.395 4.340 0.024 0.000 0.227 99 L C 0.387 177.233 176.870 -0.039 0.000 1.146 99 L CA 0.211 55.037 54.840 -0.024 0.000 0.858 99 L CB -0.211 41.823 42.059 -0.041 0.000 0.969 99 L HN 0.005 nan 8.230 nan 0.000 0.451 100 K N 0.475 120.851 120.400 -0.039 0.000 3.096 100 K HA -0.177 4.158 4.320 0.024 0.000 0.266 100 K C -0.604 175.961 176.600 -0.059 0.000 1.043 100 K CA 0.414 56.677 56.287 -0.040 0.000 0.758 100 K CB -1.784 30.699 32.500 -0.027 0.000 1.260 100 K HN 0.263 nan 8.250 nan 0.000 0.481 101 L N -0.558 120.615 121.223 -0.083 0.000 2.319 101 L HA 0.331 4.685 4.340 0.024 0.000 0.267 101 L C 1.001 177.815 176.870 -0.092 0.000 1.011 101 L CA -0.968 53.798 54.840 -0.122 0.000 0.818 101 L CB 1.374 43.307 42.059 -0.209 0.000 1.316 101 L HN -0.044 nan 8.230 nan 0.000 0.432 102 D N -0.551 119.812 120.400 -0.061 0.000 2.301 102 D HA 0.066 4.720 4.640 0.024 0.000 0.206 102 D C -0.550 175.804 176.300 0.090 0.000 0.979 102 D CA 1.104 55.120 54.000 0.027 0.000 0.874 102 D CB 0.474 41.338 40.800 0.107 0.000 0.968 102 D HN 0.436 nan 8.370 nan 0.000 0.510 103 Y N -1.639 118.594 120.300 -0.112 0.000 2.625 103 Y HA 0.584 5.148 4.550 0.023 0.000 0.338 103 Y C -1.436 174.370 175.900 -0.157 0.000 1.123 103 Y CA -1.426 56.588 58.100 -0.143 0.000 1.046 103 Y CB 0.885 39.262 38.460 -0.138 0.000 1.299 103 Y HN -0.367 nan 8.280 nan 0.000 0.464 104 L N 2.444 123.576 121.223 -0.153 0.000 2.322 104 L HA 0.364 4.719 4.340 0.024 0.000 0.279 104 L C 0.279 177.060 176.870 -0.149 0.000 1.036 104 L CA -0.670 54.035 54.840 -0.225 0.000 0.807 104 L CB 1.505 43.464 42.059 -0.167 0.000 1.226 104 L HN 0.834 nan 8.230 nan 0.000 0.433 105 D N 1.483 121.668 120.400 -0.358 0.000 2.224 105 D HA 0.016 4.670 4.640 0.024 0.000 0.205 105 D C -0.042 176.009 176.300 -0.415 0.000 0.965 105 D CA 1.351 55.017 54.000 -0.556 0.000 0.852 105 D CB 0.675 40.574 40.800 -1.503 0.000 0.947 105 D HN 0.100 nan 8.370 nan 0.000 0.494 106 L N -0.181 120.902 121.223 -0.235 0.000 2.526 106 L HA 0.328 4.683 4.340 0.024 0.000 0.263 106 L C -2.128 174.809 176.870 0.113 0.000 0.943 106 L CA -0.870 53.977 54.840 0.011 0.000 0.859 106 L CB 2.193 44.367 42.059 0.191 0.000 1.313 106 L HN -0.243 nan 8.230 nan 0.000 0.406 107 Y N 5.098 125.366 120.300 -0.053 0.000 2.338 107 Y HA 0.741 5.305 4.550 0.022 0.000 0.333 107 Y C -1.502 174.377 175.900 -0.036 0.000 0.968 107 Y CA -1.050 57.015 58.100 -0.059 0.000 1.123 107 Y CB 1.543 39.945 38.460 -0.096 0.000 1.165 107 Y HN 0.577 nan 8.280 nan 0.000 0.452 108 L N 6.489 127.528 121.223 -0.306 0.000 2.334 108 L HA 0.547 4.901 4.340 0.024 0.000 0.273 108 L C -0.403 176.268 176.870 -0.333 0.000 1.013 108 L CA -1.102 53.600 54.840 -0.230 0.000 0.816 108 L CB 2.086 44.051 42.059 -0.156 0.000 1.278 108 L HN 0.516 nan 8.230 nan 0.000 0.431 109 I N 1.691 122.158 120.570 -0.172 0.000 2.494 109 I HA -0.039 4.145 4.170 0.024 0.000 0.289 109 I C 1.299 177.448 176.117 0.055 0.000 1.106 109 I CA 0.180 61.432 61.300 -0.080 0.000 1.369 109 I CB 0.487 38.504 38.000 0.028 0.000 1.410 109 I HN 0.703 nan 8.210 nan 0.000 0.523 110 H N 5.765 124.830 119.070 -0.008 0.000 2.353 110 H HA -0.056 4.513 4.556 0.023 0.000 0.300 110 H C -0.323 174.936 175.328 -0.114 0.000 1.090 110 H CA 1.117 57.169 56.048 0.007 0.000 1.327 110 H CB 0.435 30.323 29.762 0.211 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.202 120.185 121.300 0.144 0.000 3.127 111 W HA 0.248 4.919 4.660 0.018 0.000 0.330 111 W C -1.820 174.685 176.519 -0.023 0.000 1.187 111 W CA -2.050 55.288 57.345 -0.012 0.000 1.198 111 W CB 1.532 30.798 29.460 -0.322 0.000 1.408 111 W HN -0.136 nan 8.180 nan 0.000 0.529 112 P HA -0.059 nan 4.420 nan 0.000 0.226 112 P C 0.617 177.814 177.300 -0.171 0.000 1.153 112 P CA 1.013 63.924 63.100 -0.315 0.000 0.777 112 P CB -0.050 31.043 31.700 -1.011 0.000 0.794 113 T N -1.311 113.030 114.554 -0.354 0.000 2.752 113 T HA 0.467 4.831 4.350 0.024 0.000 0.295 113 T C 0.766 174.922 174.700 -0.907 0.000 0.923 113 T CA -0.658 61.008 62.100 -0.724 0.000 1.112 113 T CB 0.545 68.875 68.868 -0.896 0.000 0.884 113 T HN 0.033 nan 8.240 nan 0.000 0.525 114 G N 3.290 111.733 108.800 -0.595 0.000 2.370 114 G HA2 0.520 4.494 3.960 0.024 0.000 0.272 114 G HA3 0.520 4.494 3.960 0.024 0.000 0.272 114 G C -0.738 174.142 174.900 -0.032 0.000 1.208 114 G CA -0.618 44.082 45.100 -0.667 0.000 0.856 114 G HN 0.617 nan 8.290 nan 0.000 0.500 115 F N 0.672 120.384 119.950 -0.397 0.000 2.470 115 F HA 0.456 4.993 4.527 0.018 0.000 0.329 115 F C 0.800 176.481 175.800 -0.198 0.000 1.072 115 F CA -2.217 55.626 58.000 -0.260 0.000 0.989 115 F CB 1.607 40.400 39.000 -0.345 0.000 1.193 115 F HN 0.376 nan 8.300 nan 0.000 0.481 116 K N 4.689 125.135 120.400 0.078 0.000 2.511 116 K HA -0.015 4.320 4.320 0.024 0.000 0.277 116 K C -2.474 174.115 176.600 -0.017 0.000 1.025 116 K CA -0.808 55.485 56.287 0.010 0.000 1.112 116 K CB 0.097 32.594 32.500 -0.006 0.000 0.859 116 K HN 0.250 nan 8.250 nan 0.000 0.485 117 P HA 0.189 nan 4.420 nan 0.000 0.271 117 P C -0.131 177.144 177.300 -0.042 0.000 1.218 117 P CA -0.017 63.038 63.100 -0.074 0.000 0.780 117 P CB 1.100 32.775 31.700 -0.041 0.000 0.901 118 G N 1.193 109.959 108.800 -0.057 0.000 2.356 118 G HA2 0.050 4.025 3.960 0.024 0.000 0.300 118 G HA3 0.050 4.025 3.960 0.024 0.000 0.300 118 G C 0.118 175.029 174.900 0.019 0.000 1.331 118 G CA -0.536 44.563 45.100 -0.003 0.000 0.905 118 G HN 0.231 nan 8.290 nan 0.000 0.587 119 K N -0.120 120.315 120.400 0.059 0.000 2.097 119 K HA 0.066 4.401 4.320 0.024 0.000 0.206 119 K C 1.176 177.839 176.600 0.104 0.000 1.049 119 K CA 1.104 57.448 56.287 0.095 0.000 0.933 119 K CB -0.128 32.425 32.500 0.088 0.000 0.717 119 K HN 0.515 nan 8.250 nan 0.000 0.442 120 E N 1.159 121.414 120.200 0.091 0.000 2.415 120 E HA -0.023 4.342 4.350 0.024 0.000 0.260 120 E C -1.875 174.824 176.600 0.165 0.000 1.016 120 E CA -1.715 54.755 56.400 0.117 0.000 0.924 120 E CB 0.810 30.569 29.700 0.097 0.000 0.961 120 E HN 0.017 nan 8.360 nan 0.000 0.459 121 P HA -0.060 nan 4.420 nan 0.000 0.221 121 P C -0.218 177.276 177.300 0.324 0.000 1.150 121 P CA 0.935 64.215 63.100 0.301 0.000 0.800 121 P CB 0.173 31.920 31.700 0.078 0.000 0.787 122 F N 1.671 121.799 119.950 0.296 0.000 2.531 122 F HA 0.347 4.891 4.527 0.029 0.000 0.333 122 F C -2.163 173.625 175.800 -0.020 0.000 1.292 122 F CA -2.542 55.555 58.000 0.162 0.000 1.184 122 F CB 0.881 39.945 39.000 0.107 0.000 1.426 122 F HN -0.179 nan 8.300 nan 0.000 0.559 123 P HA 0.146 nan 4.420 nan 0.000 0.267 123 P C -0.623 176.634 177.300 -0.072 0.000 1.209 123 P CA 0.399 63.496 63.100 -0.004 0.000 0.763 123 P CB 1.430 33.118 31.700 -0.020 0.000 0.816 124 L N 2.558 123.759 121.223 -0.036 0.000 2.301 124 L HA 0.366 4.720 4.340 0.024 0.000 0.264 124 L C 1.308 178.150 176.870 -0.047 0.000 1.016 124 L CA -0.737 54.067 54.840 -0.060 0.000 0.821 124 L CB 1.713 43.746 42.059 -0.044 0.000 1.346 124 L HN 0.289 nan 8.230 nan 0.000 0.429 125 D N 0.382 120.749 120.400 -0.055 0.000 2.634 125 D HA 0.017 4.672 4.640 0.024 0.000 0.262 125 D C 0.037 176.317 176.300 -0.033 0.000 1.354 125 D CA 0.435 54.409 54.000 -0.043 0.000 1.028 125 D CB 0.130 40.900 40.800 -0.049 0.000 1.061 125 D HN 0.638 nan 8.370 nan 0.000 0.387 126 E N -2.261 117.918 120.200 -0.036 0.000 3.432 126 E HA 0.358 4.722 4.350 0.024 0.000 0.228 126 E C -0.823 175.759 176.600 -0.030 0.000 1.063 126 E CA -0.374 56.009 56.400 -0.028 0.000 1.389 126 E CB -0.358 29.329 29.700 -0.022 0.000 1.172 126 E HN 0.056 nan 8.360 nan 0.000 0.383 127 S N 0.023 115.701 115.700 -0.037 0.000 2.586 127 S HA 0.414 4.898 4.470 0.024 0.000 0.218 127 S C 0.996 175.567 174.600 -0.048 0.000 0.761 127 S CA 0.135 58.312 58.200 -0.038 0.000 0.999 127 S CB 0.181 63.358 63.200 -0.037 0.000 1.634 127 S HN 1.132 nan 8.310 nan 0.000 0.482 128 G N 2.655 111.424 108.800 -0.050 0.000 2.212 128 G HA2 -0.303 3.672 3.960 0.024 0.000 0.267 128 G HA3 -0.303 3.672 3.960 0.024 0.000 0.267 128 G C -0.070 174.781 174.900 -0.082 0.000 1.002 128 G CA 0.678 45.740 45.100 -0.064 0.000 0.729 128 G HN 0.666 nan 8.290 nan 0.000 0.517 129 N N -0.086 118.565 118.700 -0.080 0.000 2.458 129 N HA 0.324 5.078 4.740 0.024 0.000 0.270 129 N C 0.572 176.007 175.510 -0.126 0.000 1.102 129 N CA -0.277 52.714 53.050 -0.097 0.000 0.967 129 N CB 1.242 39.680 38.487 -0.083 0.000 1.078 129 N HN 0.091 nan 8.380 nan 0.000 0.471 130 V N 4.495 124.305 119.914 -0.174 0.000 2.740 130 V HA 0.012 4.147 4.120 0.024 0.000 0.303 130 V C 0.037 176.001 176.094 -0.216 0.000 1.054 130 V CA -0.130 61.997 62.300 -0.288 0.000 1.106 130 V CB 1.146 32.634 31.823 -0.558 0.000 0.957 130 V HN 0.346 nan 8.190 nan 0.000 0.486 131 V N 10.174 129.960 119.914 -0.213 0.000 2.372 131 V HA 0.282 4.417 4.120 0.024 0.000 0.261 131 V C -1.883 174.156 176.094 -0.092 0.000 1.055 131 V CA -1.203 61.021 62.300 -0.127 0.000 0.930 131 V CB 0.740 32.510 31.823 -0.088 0.000 1.031 131 V HN 0.851 nan 8.190 nan 0.000 0.479 132 P HA 0.318 nan 4.420 nan 0.000 0.277 132 P C -0.393 176.910 177.300 0.005 0.000 1.271 132 P CA -0.360 62.746 63.100 0.010 0.000 0.795 132 P CB 0.865 32.392 31.700 -0.289 0.000 1.101 133 S N -1.588 114.141 115.700 0.048 0.000 2.664 133 S HA 0.354 4.838 4.470 0.024 0.000 0.304 133 S C -0.227 174.372 174.600 -0.002 0.000 1.099 133 S CA -0.592 57.615 58.200 0.011 0.000 1.003 133 S CB 0.830 64.037 63.200 0.011 0.000 1.092 133 S HN 0.328 nan 8.310 nan 0.000 0.525 134 D N 1.589 121.988 120.400 -0.001 0.000 2.845 134 D HA 0.281 4.936 4.640 0.024 0.000 0.235 134 D C 0.155 176.471 176.300 0.027 0.000 1.158 134 D CA -0.059 53.941 54.000 -0.000 0.000 0.990 134 D CB -0.629 40.168 40.800 -0.004 0.000 1.094 134 D HN 0.692 nan 8.370 nan 0.000 0.486 135 T N -0.729 113.853 114.554 0.047 0.000 2.930 135 T HA 0.572 4.936 4.350 0.024 0.000 0.290 135 T C -0.232 174.526 174.700 0.096 0.000 1.052 135 T CA -1.178 60.972 62.100 0.084 0.000 1.017 135 T CB 1.772 70.719 68.868 0.132 0.000 1.137 135 T HN 0.259 nan 8.240 nan 0.000 0.511 136 N N 0.748 119.510 118.700 0.104 0.000 2.321 136 N HA 0.352 5.107 4.740 0.024 0.000 0.290 136 N C 0.608 176.192 175.510 0.125 0.000 1.212 136 N CA -0.965 52.143 53.050 0.097 0.000 0.767 136 N CB 1.932 40.457 38.487 0.063 0.000 1.494 136 N HN 0.531 nan 8.380 nan 0.000 0.479 137 I N 0.587 121.225 120.570 0.113 0.000 2.264 137 I HA -0.250 3.934 4.170 0.024 0.000 0.248 137 I C 2.174 178.409 176.117 0.197 0.000 1.111 137 I CA 1.151 62.547 61.300 0.161 0.000 1.382 137 I CB -0.126 37.941 38.000 0.113 0.000 1.060 137 I HN 0.448 nan 8.210 nan 0.000 0.418 138 L N -0.066 121.244 121.223 0.145 0.000 2.056 138 L HA -0.211 4.143 4.340 0.024 0.000 0.207 138 L C 2.065 179.051 176.870 0.194 0.000 1.078 138 L CA 1.284 56.225 54.840 0.169 0.000 0.749 138 L CB -0.662 41.461 42.059 0.106 0.000 0.901 138 L HN 0.251 nan 8.230 nan 0.000 0.433 139 D N -0.752 119.729 120.400 0.135 0.000 2.183 139 D HA -0.112 4.542 4.640 0.024 0.000 0.203 139 D C 2.170 178.529 176.300 0.098 0.000 0.969 139 D CA 1.226 55.289 54.000 0.105 0.000 0.842 139 D CB -0.039 40.808 40.800 0.078 0.000 0.957 139 D HN 0.204 nan 8.370 nan 0.000 0.484 140 T N 0.273 114.892 114.554 0.109 0.000 2.746 140 T HA -0.161 4.203 4.350 0.024 0.000 0.267 140 T C 1.649 176.400 174.700 0.085 0.000 1.039 140 T CA 0.688 62.817 62.100 0.049 0.000 1.142 140 T CB -0.282 68.555 68.868 -0.052 0.000 0.866 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.928 123.226 121.300 -0.003 0.000 2.338 141 W HA -0.184 4.483 4.660 0.012 0.000 0.304 141 W C 2.493 179.025 176.519 0.023 0.000 1.212 141 W CA 1.232 58.580 57.345 0.004 0.000 1.264 141 W CB -0.368 29.108 29.460 0.026 0.000 1.142 141 W HN 0.297 nan 8.180 nan 0.000 0.512 142 A N 0.760 123.612 122.820 0.053 0.000 1.972 142 A HA -0.081 4.254 4.320 0.024 0.000 0.219 142 A C 2.103 179.623 177.584 -0.107 0.000 1.169 142 A CA 2.375 54.391 52.037 -0.035 0.000 0.635 142 A CB -1.186 17.846 19.000 0.054 0.000 0.810 142 A HN 0.328 nan 8.150 nan 0.000 0.446 143 A N -0.655 122.117 122.820 -0.081 0.000 1.898 143 A HA -0.079 4.255 4.320 0.024 0.000 0.216 143 A C 2.158 179.656 177.584 -0.144 0.000 1.181 143 A CA 1.749 53.740 52.037 -0.078 0.000 0.620 143 A CB -0.464 18.518 19.000 -0.030 0.000 0.819 143 A HN 0.438 nan 8.150 nan 0.000 0.442 144 M N -0.275 119.175 119.600 -0.251 0.000 2.159 144 M HA -0.160 4.334 4.480 0.024 0.000 0.263 144 M C 1.831 177.892 176.300 -0.399 0.000 1.063 144 M CA 1.449 56.544 55.300 -0.343 0.000 1.110 144 M CB -1.425 30.828 32.600 -0.579 0.000 1.374 144 M HN 0.531 nan 8.290 nan 0.000 0.411 145 E N 0.210 120.134 120.200 -0.461 0.000 2.110 145 E HA -0.184 4.180 4.350 0.024 0.000 0.193 145 E C 1.957 178.497 176.600 -0.100 0.000 0.988 145 E CA 0.905 57.160 56.400 -0.242 0.000 0.804 145 E CB -0.079 29.553 29.700 -0.113 0.000 0.745 145 E HN 0.543 nan 8.360 nan 0.000 0.458 146 E N 0.544 120.682 120.200 -0.104 0.000 2.153 146 E HA -0.177 4.187 4.350 0.024 0.000 0.194 146 E C 2.221 178.768 176.600 -0.088 0.000 0.988 146 E CA 0.644 57.007 56.400 -0.063 0.000 0.811 146 E CB -0.045 29.622 29.700 -0.054 0.000 0.746 146 E HN 0.328 nan 8.360 nan 0.000 0.466 147 L N 0.374 121.520 121.223 -0.129 0.000 2.046 147 L HA -0.177 4.178 4.340 0.024 0.000 0.208 147 L C 2.522 179.293 176.870 -0.165 0.000 1.077 147 L CA 0.799 55.551 54.840 -0.146 0.000 0.747 147 L CB -0.541 41.425 42.059 -0.156 0.000 0.896 147 L HN 0.026 nan 8.230 nan 0.000 0.432 148 V N -0.503 119.279 119.914 -0.219 0.000 2.307 148 V HA -0.264 3.871 4.120 0.024 0.000 0.245 148 V C 1.807 177.804 176.094 -0.162 0.000 1.045 148 V CA 1.801 63.928 62.300 -0.288 0.000 1.024 148 V CB -0.515 30.922 31.823 -0.644 0.000 0.651 148 V HN 0.390 nan 8.190 nan 0.000 0.449 149 D N -0.012 120.349 120.400 -0.064 0.000 2.392 149 D HA -0.081 4.574 4.640 0.024 0.000 0.228 149 D C 1.669 177.952 176.300 -0.027 0.000 1.003 149 D CA 0.690 54.699 54.000 0.014 0.000 0.917 149 D CB -0.043 40.802 40.800 0.075 0.000 0.890 149 D HN 0.644 nan 8.370 nan 0.000 0.532 150 E N -1.134 119.030 120.200 -0.061 0.000 2.538 150 E HA 0.295 4.659 4.350 0.024 0.000 0.207 150 E C 1.179 177.734 176.600 -0.074 0.000 1.002 150 E CA 0.136 56.499 56.400 -0.061 0.000 0.952 150 E CB 0.924 30.585 29.700 -0.064 0.000 1.031 150 E HN 0.097 nan 8.360 nan 0.000 0.476 151 G N 1.603 110.348 108.800 -0.091 0.000 2.148 151 G HA2 -0.324 3.650 3.960 0.024 0.000 0.254 151 G HA3 -0.324 3.650 3.960 0.024 0.000 0.254 151 G C 0.859 175.702 174.900 -0.095 0.000 0.981 151 G CA 0.441 45.480 45.100 -0.103 0.000 0.670 151 G HN 0.301 nan 8.290 nan 0.000 0.528 152 L N -0.516 120.644 121.223 -0.105 0.000 2.240 152 L HA 0.319 4.674 4.340 0.024 0.000 0.211 152 L C 1.430 178.239 176.870 -0.101 0.000 1.106 152 L CA 1.362 56.137 54.840 -0.108 0.000 0.793 152 L CB 0.080 42.042 42.059 -0.162 0.000 0.927 152 L HN 0.592 nan 8.230 nan 0.000 0.446 153 V N -4.780 115.061 119.914 -0.122 0.000 2.888 153 V HA 0.314 4.448 4.120 0.024 0.000 0.309 153 V C 0.199 176.222 176.094 -0.119 0.000 1.114 153 V CA -0.955 61.281 62.300 -0.106 0.000 0.940 153 V CB 2.077 33.816 31.823 -0.141 0.000 1.021 153 V HN 0.034 nan 8.190 nan 0.000 0.426 154 K N 2.372 122.721 120.400 -0.084 0.000 2.305 154 K HA 0.620 4.954 4.320 0.024 0.000 0.199 154 K C 0.579 177.099 176.600 -0.133 0.000 1.047 154 K CA 1.238 57.455 56.287 -0.118 0.000 0.976 154 K CB 0.700 33.149 32.500 -0.086 0.000 0.765 154 K HN 1.072 nan 8.250 nan 0.000 0.474 155 A N 1.235 123.991 122.820 -0.106 0.000 2.594 155 A HA 0.608 4.943 4.320 0.024 0.000 0.295 155 A C -1.163 176.394 177.584 -0.044 0.000 1.071 155 A CA -0.961 51.033 52.037 -0.073 0.000 0.685 155 A CB 1.069 20.092 19.000 0.038 0.000 1.285 155 A HN 0.212 nan 8.150 nan 0.000 0.405 156 I N -1.085 119.465 120.570 -0.033 0.000 2.846 156 I HA 1.015 5.200 4.170 0.024 0.000 0.307 156 I C 0.232 176.467 176.117 0.197 0.000 1.053 156 I CA -0.791 60.514 61.300 0.009 0.000 1.050 156 I CB 2.321 40.178 38.000 -0.239 0.000 1.239 156 I HN 0.981 nan 8.210 nan 0.000 0.439 157 G N 3.069 111.990 108.800 0.203 0.000 2.706 157 G HA2 0.667 4.641 3.960 0.024 0.000 0.307 157 G HA3 0.667 4.641 3.960 0.024 0.000 0.307 157 G C -1.279 173.652 174.900 0.052 0.000 1.307 157 G CA -0.787 44.427 45.100 0.189 0.000 0.790 157 G HN 0.958 nan 8.290 nan 0.000 0.503 158 I N -2.616 117.838 120.570 -0.193 0.000 3.108 158 I HA 0.898 5.082 4.170 0.024 0.000 0.312 158 I C -0.969 174.995 176.117 -0.255 0.000 1.095 158 I CA -1.065 59.949 61.300 -0.476 0.000 1.000 158 I CB 2.130 39.357 38.000 -1.288 0.000 1.229 158 I HN 0.619 nan 8.210 nan 0.000 0.454 159 S N 2.209 117.813 115.700 -0.160 0.000 2.546 159 S HA 0.417 4.901 4.470 0.024 0.000 0.272 159 S C -0.344 174.282 174.600 0.043 0.000 1.140 159 S CA -0.482 57.695 58.200 -0.037 0.000 0.920 159 S CB 0.731 63.878 63.200 -0.088 0.000 1.083 159 S HN 0.916 nan 8.310 nan 0.000 0.476 160 N N 1.447 120.154 118.700 0.013 0.000 2.747 160 N HA -0.150 4.605 4.740 0.024 0.000 0.249 160 N C -1.235 174.347 175.510 0.120 0.000 1.107 160 N CA 0.847 53.881 53.050 -0.027 0.000 0.707 160 N CB -1.422 36.688 38.487 -0.629 0.000 1.054 160 N HN 0.429 nan 8.380 nan 0.000 0.555 161 F N 1.638 121.540 119.950 -0.079 0.000 2.404 161 F HA 0.296 4.836 4.527 0.021 0.000 0.339 161 F C 1.363 177.144 175.800 -0.031 0.000 1.105 161 F CA -1.332 56.619 58.000 -0.080 0.000 1.087 161 F CB 0.796 39.748 39.000 -0.079 0.000 1.143 161 F HN 0.076 nan 8.300 nan 0.000 0.491 162 N N 1.649 120.364 118.700 0.025 0.000 2.379 162 N HA 0.005 4.760 4.740 0.024 0.000 0.260 162 N C 1.217 176.689 175.510 -0.063 0.000 1.254 162 N CA -0.083 52.970 53.050 0.004 0.000 0.958 162 N CB -0.042 38.395 38.487 -0.084 0.000 1.208 162 N HN 0.688 nan 8.380 nan 0.000 0.532 163 H N -0.272 118.626 119.070 -0.287 0.000 2.421 163 H HA -0.031 4.541 4.556 0.027 0.000 0.298 163 H C 1.261 176.294 175.328 -0.491 0.000 1.087 163 H CA 1.246 56.964 56.048 -0.551 0.000 1.330 163 H CB -0.229 28.926 29.762 -1.011 0.000 1.388 163 H HN 0.507 nan 8.280 nan 0.000 0.526 164 L N 0.541 121.141 121.223 -1.039 0.000 2.093 164 L HA -0.149 4.206 4.340 0.024 0.000 0.208 164 L C 2.873 179.558 176.870 -0.309 0.000 1.085 164 L CA 1.214 55.642 54.840 -0.685 0.000 0.755 164 L CB -0.382 41.316 42.059 -0.602 0.000 0.904 164 L HN 0.278 nan 8.230 nan 0.000 0.435 165 Q N -0.542 119.120 119.800 -0.230 0.000 2.123 165 Q HA -0.128 4.226 4.340 0.024 0.000 0.199 165 Q C 2.364 178.415 176.000 0.086 0.000 0.966 165 Q CA 1.146 56.898 55.803 -0.084 0.000 0.845 165 Q CB -0.115 28.507 28.738 -0.193 0.000 0.907 165 Q HN 0.342 nan 8.270 nan 0.000 0.439 166 V N 1.506 121.480 119.914 0.101 0.000 2.295 166 V HA -0.246 3.889 4.120 0.024 0.000 0.246 166 V C 2.152 178.274 176.094 0.047 0.000 1.049 166 V CA 1.732 64.090 62.300 0.098 0.000 1.024 166 V CB -0.558 31.406 31.823 0.235 0.000 0.648 166 V HN 0.328 nan 8.190 nan 0.000 0.447 167 E N -0.453 119.775 120.200 0.047 0.000 2.097 167 E HA -0.254 4.110 4.350 0.024 0.000 0.196 167 E C 2.259 178.849 176.600 -0.017 0.000 1.000 167 E CA 1.414 57.840 56.400 0.043 0.000 0.804 167 E CB -0.326 29.360 29.700 -0.023 0.000 0.740 167 E HN 0.397 nan 8.360 nan 0.000 0.454 168 M N 0.207 119.779 119.600 -0.046 0.000 2.082 168 M HA -0.155 4.339 4.480 0.024 0.000 0.258 168 M C 2.430 178.697 176.300 -0.055 0.000 1.069 168 M CA 1.272 56.546 55.300 -0.042 0.000 1.102 168 M CB -0.901 31.677 32.600 -0.037 0.000 1.336 168 M HN 0.104 nan 8.290 nan 0.000 0.404 169 I N -0.420 120.082 120.570 -0.113 0.000 2.202 169 I HA -0.304 3.880 4.170 0.024 0.000 0.242 169 I C 2.298 178.303 176.117 -0.186 0.000 1.091 169 I CA 0.848 61.997 61.300 -0.252 0.000 1.368 169 I CB -0.415 37.224 38.000 -0.602 0.000 1.058 169 I HN 0.221 nan 8.210 nan 0.000 0.410 170 L N 0.681 121.823 121.223 -0.134 0.000 2.081 170 L HA -0.238 4.117 4.340 0.024 0.000 0.212 170 L C 1.513 178.368 176.870 -0.026 0.000 1.080 170 L CA 1.417 56.218 54.840 -0.066 0.000 0.754 170 L CB -0.708 41.342 42.059 -0.016 0.000 0.893 170 L HN 0.397 nan 8.230 nan 0.000 0.433 171 N N -0.209 118.480 118.700 -0.019 0.000 2.280 171 N HA 0.006 4.760 4.740 0.024 0.000 0.192 171 N C 0.418 175.930 175.510 0.002 0.000 1.109 171 N CA 0.150 53.199 53.050 -0.002 0.000 0.855 171 N CB 0.136 38.624 38.487 0.003 0.000 0.974 171 N HN 0.242 nan 8.380 nan 0.000 0.482 172 K N 3.124 123.524 120.400 0.001 0.000 2.453 172 K HA 0.028 4.362 4.320 0.024 0.000 0.280 172 K C -2.198 174.422 176.600 0.034 0.000 1.045 172 K CA -0.951 55.352 56.287 0.026 0.000 1.059 172 K CB 0.492 33.025 32.500 0.053 0.000 0.901 172 K HN -0.014 nan 8.250 nan 0.000 0.475 173 P HA 0.025 nan 4.420 nan 0.000 0.268 173 P C 0.255 177.577 177.300 0.036 0.000 1.204 173 P CA 0.476 63.592 63.100 0.027 0.000 0.768 173 P CB 0.731 32.444 31.700 0.022 0.000 0.842 174 G N 1.431 110.247 108.800 0.027 0.000 2.160 174 G HA2 -0.275 3.699 3.960 0.024 0.000 0.251 174 G HA3 -0.275 3.699 3.960 0.024 0.000 0.251 174 G C -0.049 174.876 174.900 0.042 0.000 1.008 174 G CA -0.043 45.072 45.100 0.026 0.000 0.724 174 G HN 0.617 nan 8.290 nan 0.000 0.514 175 L N -0.621 120.637 121.223 0.059 0.000 2.525 175 L HA 0.456 4.810 4.340 0.024 0.000 0.278 175 L C 1.439 178.329 176.870 0.034 0.000 1.218 175 L CA 0.728 55.630 54.840 0.104 0.000 0.878 175 L CB 0.664 42.783 42.059 0.100 0.000 1.127 175 L HN 0.041 nan 8.230 nan 0.000 0.492 176 K N 3.708 124.127 120.400 0.031 0.000 2.240 176 K HA 0.204 4.538 4.320 0.024 0.000 0.202 176 K C -0.692 175.624 176.600 -0.473 0.000 1.053 176 K CA 1.045 57.198 56.287 -0.222 0.000 0.973 176 K CB 0.028 32.399 32.500 -0.216 0.000 0.924 176 K HN 0.538 nan 8.250 nan 0.000 0.477 177 Y N 0.938 121.337 120.300 0.166 0.000 2.391 177 Y HA 0.376 4.939 4.550 0.021 0.000 0.341 177 Y C 0.074 176.186 175.900 0.354 0.000 0.965 177 Y CA -1.025 57.193 58.100 0.198 0.000 1.067 177 Y CB 1.580 40.114 38.460 0.122 0.000 1.199 177 Y HN -0.294 nan 8.280 nan 0.000 0.450 178 K N 4.407 125.016 120.400 0.349 0.000 2.295 178 K HA 0.249 4.583 4.320 0.024 0.000 0.270 178 K C -2.510 174.264 176.600 0.291 0.000 1.011 178 K CA -1.615 54.807 56.287 0.225 0.000 0.953 178 K CB 0.428 32.989 32.500 0.103 0.000 0.956 178 K HN 0.306 nan 8.250 nan 0.000 0.477 179 P HA -0.036 nan 4.420 nan 0.000 0.267 179 P C -0.599 176.754 177.300 0.088 0.000 1.205 179 P CA 0.213 63.379 63.100 0.110 0.000 0.765 179 P CB 1.076 32.624 31.700 -0.254 0.000 0.828 180 A N 3.393 126.291 122.820 0.131 0.000 1.975 180 A HA 0.156 4.491 4.320 0.024 0.000 0.215 180 A C 0.678 178.288 177.584 0.043 0.000 1.170 180 A CA 1.218 53.305 52.037 0.084 0.000 0.656 180 A CB 0.041 19.103 19.000 0.104 0.000 0.821 180 A HN 0.427 nan 8.150 nan 0.000 0.449 181 V N -0.082 119.854 119.914 0.037 0.000 2.888 181 V HA 0.300 4.434 4.120 0.024 0.000 0.309 181 V C -1.004 175.077 176.094 -0.021 0.000 1.114 181 V CA -0.913 61.397 62.300 0.016 0.000 0.940 181 V CB 1.975 33.826 31.823 0.046 0.000 1.021 181 V HN 0.497 nan 8.190 nan 0.000 0.426 182 N N 2.748 121.436 118.700 -0.020 0.000 2.483 182 N HA 0.358 5.112 4.740 0.024 0.000 0.267 182 N C -0.821 174.696 175.510 0.012 0.000 0.998 182 N CA -0.452 52.580 53.050 -0.031 0.000 0.918 182 N CB 1.518 39.998 38.487 -0.010 0.000 1.215 182 N HN 0.805 nan 8.380 nan 0.000 0.500 183 Q N 5.882 125.699 119.800 0.029 0.000 2.322 183 Q HA 0.367 4.722 4.340 0.024 0.000 0.256 183 Q C -0.625 175.439 176.000 0.107 0.000 0.960 183 Q CA -0.494 55.366 55.803 0.094 0.000 0.934 183 Q CB 0.683 29.504 28.738 0.137 0.000 1.200 183 Q HN 0.663 nan 8.270 nan 0.000 0.435 184 I N -0.203 120.362 120.570 -0.008 0.000 3.042 184 I HA 0.563 4.747 4.170 0.024 0.000 0.310 184 I C -0.649 175.018 176.117 -0.749 0.000 1.117 184 I CA -1.220 59.933 61.300 -0.245 0.000 1.003 184 I CB 2.076 39.998 38.000 -0.130 0.000 1.228 184 I HN 0.550 nan 8.210 nan 0.000 0.443 185 E N 2.088 121.599 120.200 -1.148 0.000 2.376 185 E HA 0.300 4.664 4.350 0.024 0.000 0.266 185 E C -1.539 174.791 176.600 -0.450 0.000 1.009 185 E CA -0.170 55.636 56.400 -0.991 0.000 0.902 185 E CB 1.023 30.364 29.700 -0.599 0.000 0.972 185 E HN 0.711 nan 8.360 nan 0.000 0.439 186 C N 6.780 125.912 119.300 -0.280 0.000 2.989 186 C HA 0.508 4.983 4.460 0.024 0.000 0.397 186 C C -1.498 173.447 174.990 -0.076 0.000 1.022 186 C CA -0.318 58.548 59.018 -0.254 0.000 1.232 186 C CB 0.508 28.147 27.740 -0.169 0.000 1.638 186 C HN 0.998 nan 8.230 nan 0.000 0.534 187 H N 2.216 121.361 119.070 0.126 0.000 2.876 187 H HA 0.313 4.883 4.556 0.024 0.000 0.284 187 H C -2.914 172.585 175.328 0.286 0.000 1.445 187 H CA -0.987 55.189 56.048 0.214 0.000 1.141 187 H CB 0.442 30.294 29.762 0.150 0.000 1.816 187 H HN 0.116 nan 8.280 nan 0.000 0.511 188 P HA -0.100 nan 4.420 nan 0.000 0.222 188 P C 0.741 178.294 177.300 0.423 0.000 1.147 188 P CA 1.331 64.592 63.100 0.267 0.000 0.790 188 P CB -0.087 31.615 31.700 0.002 0.000 0.780 189 Y N -1.678 118.907 120.300 0.476 0.000 2.544 189 Y HA 0.265 4.829 4.550 0.024 0.000 0.286 189 Y C 1.086 177.179 175.900 0.323 0.000 1.141 189 Y CA -0.337 58.025 58.100 0.436 0.000 1.299 189 Y CB -0.466 38.329 38.460 0.559 0.000 1.030 189 Y HN -0.097 nan 8.280 nan 0.000 0.543 190 L N 0.333 121.661 121.223 0.175 0.000 2.492 190 L HA 0.281 4.635 4.340 0.024 0.000 0.259 190 L C 0.829 177.621 176.870 -0.129 0.000 1.229 190 L CA 0.052 54.852 54.840 -0.067 0.000 0.903 190 L CB 0.470 42.370 42.059 -0.265 0.000 1.114 190 L HN 0.051 nan 8.230 nan 0.000 0.494 191 T N -1.866 112.697 114.554 0.015 0.000 3.088 191 T HA 0.032 4.396 4.350 0.024 0.000 0.259 191 T C 0.669 175.342 174.700 -0.044 0.000 1.122 191 T CA 0.305 62.420 62.100 0.025 0.000 1.095 191 T CB -0.112 68.820 68.868 0.108 0.000 0.930 191 T HN 0.544 nan 8.240 nan 0.000 0.508 192 Q N 0.570 120.340 119.800 -0.050 0.000 2.475 192 Q HA -0.217 4.137 4.340 0.024 0.000 0.280 192 Q C 0.713 176.675 176.000 -0.064 0.000 1.234 192 Q CA 0.991 56.761 55.803 -0.054 0.000 0.873 192 Q CB -1.768 26.925 28.738 -0.075 0.000 1.256 192 Q HN 0.781 nan 8.270 nan 0.000 0.475 193 E N 0.503 120.658 120.200 -0.075 0.000 2.077 193 E HA -0.157 4.208 4.350 0.024 0.000 0.193 193 E C 1.558 178.063 176.600 -0.157 0.000 0.989 193 E CA 1.036 57.376 56.400 -0.100 0.000 0.800 193 E CB 0.014 29.662 29.700 -0.087 0.000 0.746 193 E HN 0.422 nan 8.360 nan 0.000 0.452 194 K N 0.465 120.704 120.400 -0.269 0.000 2.097 194 K HA -0.112 4.222 4.320 0.024 0.000 0.205 194 K C 2.204 178.586 176.600 -0.362 0.000 1.050 194 K CA 0.602 56.548 56.287 -0.569 0.000 0.938 194 K CB -0.104 31.696 32.500 -1.167 0.000 0.718 194 K HN 0.009 nan 8.250 nan 0.000 0.442 195 L N 1.514 122.716 121.223 -0.035 0.000 2.072 195 L HA -0.068 4.287 4.340 0.024 0.000 0.205 195 L C 1.867 178.845 176.870 0.179 0.000 1.079 195 L CA 1.375 56.374 54.840 0.266 0.000 0.752 195 L CB -0.198 42.022 42.059 0.268 0.000 0.906 195 L HN 0.113 nan 8.230 nan 0.000 0.436 196 I N -0.862 119.737 120.570 0.047 0.000 2.179 196 I HA -0.350 3.834 4.170 0.024 0.000 0.242 196 I C 2.506 178.622 176.117 -0.001 0.000 1.088 196 I CA 1.341 62.643 61.300 0.005 0.000 1.357 196 I CB -0.378 37.590 38.000 -0.053 0.000 1.051 196 I HN 0.386 nan 8.210 nan 0.000 0.409 197 Q N -0.226 119.559 119.800 -0.024 0.000 2.077 197 Q HA -0.292 4.062 4.340 0.024 0.000 0.206 197 Q C 2.200 178.213 176.000 0.020 0.000 0.989 197 Q CA 2.365 58.150 55.803 -0.031 0.000 0.853 197 Q CB -0.448 28.244 28.738 -0.077 0.000 0.907 197 Q HN 0.553 nan 8.270 nan 0.000 0.418 198 Y N 0.435 120.730 120.300 -0.008 0.000 2.089 198 Y HA -0.295 4.269 4.550 0.023 0.000 0.282 198 Y C 2.318 178.251 175.900 0.056 0.000 1.139 198 Y CA 1.511 59.654 58.100 0.072 0.000 1.123 198 Y CB -0.662 37.937 38.460 0.232 0.000 0.980 198 Y HN 0.132 nan 8.280 nan 0.000 0.493 199 C N 0.935 120.212 119.300 -0.038 0.000 2.429 199 C HA -0.207 4.268 4.460 0.024 0.000 0.277 199 C C 2.617 177.503 174.990 -0.174 0.000 1.262 199 C CA 1.446 60.371 59.018 -0.155 0.000 1.733 199 C CB -1.232 26.520 27.740 0.021 0.000 2.010 199 C HN 0.642 nan 8.230 nan 0.000 0.483 200 Q N 0.931 120.668 119.800 -0.105 0.000 2.170 200 Q HA -0.166 4.189 4.340 0.024 0.000 0.203 200 Q C 2.289 178.219 176.000 -0.117 0.000 0.976 200 Q CA 1.917 57.664 55.803 -0.094 0.000 0.858 200 Q CB -0.335 28.360 28.738 -0.070 0.000 0.907 200 Q HN 0.855 nan 8.270 nan 0.000 0.433 201 S N -0.264 115.346 115.700 -0.151 0.000 2.522 201 S HA 0.037 4.521 4.470 0.024 0.000 0.227 201 S C 1.440 175.933 174.600 -0.178 0.000 0.986 201 S CA 0.305 58.422 58.200 -0.138 0.000 0.929 201 S CB 0.249 63.386 63.200 -0.105 0.000 0.769 201 S HN 0.047 nan 8.310 nan 0.000 0.529 202 K N 0.920 121.162 120.400 -0.263 0.000 2.374 202 K HA 0.331 4.666 4.320 0.024 0.000 0.196 202 K C 1.235 177.753 176.600 -0.137 0.000 1.023 202 K CA 0.390 56.539 56.287 -0.231 0.000 1.103 202 K CB -0.296 31.980 32.500 -0.372 0.000 0.848 202 K HN 0.535 nan 8.250 nan 0.000 0.528 203 G N 1.857 110.592 108.800 -0.110 0.000 2.176 203 G HA2 -0.258 3.716 3.960 0.024 0.000 0.252 203 G HA3 -0.258 3.716 3.960 0.024 0.000 0.252 203 G C 0.008 174.874 174.900 -0.057 0.000 1.024 203 G CA 0.042 45.102 45.100 -0.067 0.000 0.755 203 G HN 0.300 nan 8.290 nan 0.000 0.507 204 I N 0.631 121.154 120.570 -0.078 0.000 2.321 204 I HA 0.356 4.540 4.170 0.024 0.000 0.291 204 I C 0.781 176.871 176.117 -0.045 0.000 0.998 204 I CA -1.100 60.167 61.300 -0.056 0.000 1.227 204 I CB 1.736 39.694 38.000 -0.070 0.000 1.368 204 I HN -0.123 nan 8.210 nan 0.000 0.466 205 V N 7.469 127.366 119.914 -0.029 0.000 2.614 205 V HA 0.147 4.282 4.120 0.024 0.000 0.291 205 V C 0.261 176.343 176.094 -0.020 0.000 1.049 205 V CA -0.350 61.932 62.300 -0.030 0.000 1.038 205 V CB 1.627 33.431 31.823 -0.032 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.258 124.157 119.914 -0.025 0.000 2.427 206 V HA 0.380 4.515 4.120 0.024 0.000 0.286 206 V C 0.303 176.394 176.094 -0.005 0.000 1.034 206 V CA -0.331 61.960 62.300 -0.014 0.000 0.893 206 V CB 1.930 33.736 31.823 -0.028 0.000 0.982 206 V HN 0.962 nan 8.190 nan 0.000 0.452 207 T N 4.434 119.004 114.554 0.025 0.000 2.758 207 T HA 0.583 4.947 4.350 0.024 0.000 0.285 207 T C 0.133 174.866 174.700 0.055 0.000 0.981 207 T CA -0.224 61.914 62.100 0.063 0.000 0.965 207 T CB 1.348 70.293 68.868 0.128 0.000 0.927 207 T HN 0.872 nan 8.240 nan 0.000 0.448 208 A N 4.083 126.927 122.820 0.039 0.000 2.302 208 A HA 0.589 4.924 4.320 0.024 0.000 0.295 208 A C -0.266 177.405 177.584 0.145 0.000 1.235 208 A CA -0.593 51.456 52.037 0.021 0.000 0.876 208 A CB -0.342 18.652 19.000 -0.009 0.000 1.133 208 A HN 0.812 nan 8.150 nan 0.000 0.533 209 Y N 1.064 121.435 120.300 0.118 0.000 2.458 209 Y HA 0.569 5.133 4.550 0.023 0.000 0.322 209 Y C 0.597 176.633 175.900 0.226 0.000 1.259 209 Y CA -1.497 56.704 58.100 0.169 0.000 1.302 209 Y CB 0.274 38.842 38.460 0.180 0.000 1.314 209 Y HN 0.758 nan 8.280 nan 0.000 0.509 210 S N 1.251 117.297 115.700 0.578 0.000 3.559 210 S HA -0.130 4.354 4.470 0.024 0.000 0.369 210 S C -1.789 173.006 174.600 0.325 0.000 0.987 210 S CA 0.682 59.148 58.200 0.443 0.000 1.187 210 S CB -1.347 62.197 63.200 0.573 0.000 0.914 210 S HN 0.844 nan 8.310 nan 0.000 0.480 211 P HA -0.000 nan 4.420 nan 0.000 0.223 211 P C 0.864 178.259 177.300 0.159 0.000 1.151 211 P CA 0.776 64.011 63.100 0.226 0.000 0.787 211 P CB -0.013 31.790 31.700 0.170 0.000 0.788 212 L N -1.739 119.550 121.223 0.109 0.000 2.700 212 L HA 0.395 4.749 4.340 0.024 0.000 0.234 212 L C 1.478 178.347 176.870 -0.002 0.000 1.156 212 L CA 0.442 55.308 54.840 0.044 0.000 0.946 212 L CB -0.741 41.343 42.059 0.042 0.000 1.216 212 L HN 0.061 nan 8.230 nan 0.000 0.493 213 G N -0.343 108.438 108.800 -0.032 0.000 2.179 213 G HA2 -0.348 3.626 3.960 0.024 0.000 0.260 213 G HA3 -0.348 3.626 3.960 0.024 0.000 0.260 213 G C 0.560 175.537 174.900 0.128 0.000 0.977 213 G CA 0.315 45.409 45.100 -0.010 0.000 0.641 213 G HN 0.323 nan 8.290 nan 0.000 0.533 214 S N -0.028 115.727 115.700 0.092 0.000 3.524 214 S HA -0.155 4.329 4.470 0.024 0.000 0.377 214 S C 0.093 174.680 174.600 -0.020 0.000 0.949 214 S CA 1.205 59.427 58.200 0.037 0.000 1.264 214 S CB -0.370 62.906 63.200 0.127 0.000 0.918 214 S HN 0.695 nan 8.310 nan 0.000 0.517 215 P HA -0.103 nan 4.420 nan 0.000 0.221 215 P C 0.812 178.042 177.300 -0.116 0.000 1.145 215 P CA 1.565 64.642 63.100 -0.038 0.000 0.795 215 P CB -0.162 31.515 31.700 -0.039 0.000 0.775 216 D N -0.378 119.901 120.400 -0.201 0.000 2.328 216 D HA -0.050 4.604 4.640 0.024 0.000 0.221 216 D C 0.786 176.820 176.300 -0.444 0.000 1.072 216 D CA -0.251 53.578 54.000 -0.285 0.000 0.850 216 D CB -0.793 39.824 40.800 -0.305 0.000 0.922 216 D HN 0.263 nan 8.370 nan 0.000 0.516 217 R N 1.265 121.471 120.500 -0.490 0.000 2.583 217 R HA 0.064 4.419 4.340 0.024 0.000 0.274 217 R C -1.673 174.204 176.300 -0.704 0.000 0.998 217 R CA -0.662 54.974 56.100 -0.774 0.000 1.081 217 R CB -0.293 29.562 30.300 -0.741 0.000 0.940 217 R HN -0.090 nan 8.270 nan 0.000 0.413 218 P HA -0.051 nan 4.420 nan 0.000 0.241 218 P C -0.109 177.126 177.300 -0.108 0.000 1.191 218 P CA 0.597 63.509 63.100 -0.312 0.000 0.771 218 P CB -0.070 31.554 31.700 -0.126 0.000 0.929 219 W N -1.421 119.933 121.300 0.090 0.000 2.991 219 W HA 0.698 5.374 4.660 0.026 0.000 0.391 219 W C -0.006 176.579 176.519 0.111 0.000 1.054 219 W CA -1.148 56.250 57.345 0.089 0.000 1.856 219 W CB -1.129 28.387 29.460 0.093 0.000 1.132 219 W HN -0.152 nan 8.180 nan 0.000 0.601 220 A N 2.375 125.229 122.820 0.058 0.000 2.540 220 A HA 0.292 4.627 4.320 0.024 0.000 0.239 220 A C 0.328 178.006 177.584 0.156 0.000 1.061 220 A CA 0.169 52.291 52.037 0.141 0.000 0.758 220 A CB 0.203 19.226 19.000 0.038 0.000 0.991 220 A HN 0.381 nan 8.150 nan 0.000 0.502 221 K N 3.442 123.953 120.400 0.185 0.000 2.164 221 K HA 0.394 4.728 4.320 0.024 0.000 0.258 221 K C -1.997 174.651 176.600 0.080 0.000 0.951 221 K CA -1.877 54.486 56.287 0.126 0.000 0.844 221 K CB 1.639 34.224 32.500 0.142 0.000 1.099 221 K HN 0.420 nan 8.250 nan 0.000 0.435 222 P HA -0.192 nan 4.420 nan 0.000 0.226 222 P C 0.409 177.709 177.300 0.000 0.000 1.153 222 P CA 1.189 64.299 63.100 0.017 0.000 0.777 222 P CB 0.326 32.032 31.700 0.011 0.000 0.794 223 E N -0.459 119.747 120.200 0.010 0.000 2.385 223 E HA -0.011 4.353 4.350 0.024 0.000 0.194 223 E C 0.080 176.648 176.600 -0.053 0.000 1.013 223 E CA 0.251 56.641 56.400 -0.016 0.000 0.866 223 E CB -0.698 29.004 29.700 0.003 0.000 0.832 223 E HN 0.222 nan 8.360 nan 0.000 0.500 224 D N 3.959 124.339 120.400 -0.033 0.000 2.400 224 D HA 0.122 4.777 4.640 0.024 0.000 0.238 224 D C -1.902 174.218 176.300 -0.301 0.000 1.157 224 D CA -1.146 52.767 54.000 -0.144 0.000 0.889 224 D CB 0.224 41.038 40.800 0.024 0.000 1.199 224 D HN 0.075 nan 8.370 nan 0.000 0.436 225 P HA 0.024 nan 4.420 nan 0.000 0.271 225 P C -0.592 176.535 177.300 -0.288 0.000 1.216 225 P CA -0.245 62.558 63.100 -0.494 0.000 0.771 225 P CB 0.671 31.863 31.700 -0.846 0.000 0.864 226 S N 3.188 118.842 115.700 -0.075 0.000 2.532 226 S HA 0.231 4.715 4.470 0.024 0.000 0.318 226 S C 1.276 175.902 174.600 0.042 0.000 1.083 226 S CA -0.767 57.427 58.200 -0.010 0.000 1.131 226 S CB -0.363 62.820 63.200 -0.029 0.000 0.973 226 S HN 0.319 nan 8.310 nan 0.000 0.468 227 L N 4.272 125.495 121.223 -0.001 0.000 2.013 227 L HA -0.140 4.214 4.340 0.024 0.000 0.212 227 L C 2.102 178.921 176.870 -0.085 0.000 1.073 227 L CA 1.574 56.312 54.840 -0.170 0.000 0.753 227 L CB -0.352 41.525 42.059 -0.302 0.000 0.890 227 L HN 0.665 nan 8.230 nan 0.000 0.432 228 L N -0.831 120.363 121.223 -0.049 0.000 2.362 228 L HA -0.142 4.213 4.340 0.024 0.000 0.219 228 L C 1.968 178.824 176.870 -0.024 0.000 1.134 228 L CA 0.622 55.444 54.840 -0.031 0.000 0.807 228 L CB -0.217 41.830 42.059 -0.020 0.000 0.927 228 L HN 0.267 nan 8.230 nan 0.000 0.447 229 E N -1.107 119.079 120.200 -0.023 0.000 2.498 229 E HA 0.029 4.394 4.350 0.024 0.000 0.203 229 E C 0.016 176.603 176.600 -0.022 0.000 1.013 229 E CA -0.010 56.377 56.400 -0.021 0.000 0.927 229 E CB 0.120 29.806 29.700 -0.023 0.000 1.012 229 E HN 0.222 nan 8.360 nan 0.000 0.482 230 D N 1.938 122.327 120.400 -0.018 0.000 2.434 230 D HA -0.023 4.632 4.640 0.024 0.000 0.252 230 D C -1.648 174.630 176.300 -0.036 0.000 1.185 230 D CA -1.598 52.387 54.000 -0.025 0.000 0.886 230 D CB 1.533 42.327 40.800 -0.010 0.000 1.148 230 D HN -0.117 nan 8.370 nan 0.000 0.483 231 P HA -0.116 nan 4.420 nan 0.000 0.216 231 P C 1.179 178.465 177.300 -0.024 0.000 1.150 231 P CA 1.190 64.271 63.100 -0.033 0.000 0.837 231 P CB 0.233 31.910 31.700 -0.039 0.000 0.786 232 R N -0.825 119.644 120.500 -0.053 0.000 2.120 232 R HA -0.032 4.322 4.340 0.024 0.000 0.234 232 R C 2.226 178.569 176.300 0.071 0.000 1.123 232 R CA 1.141 57.236 56.100 -0.008 0.000 0.975 232 R CB -0.734 29.488 30.300 -0.129 0.000 0.866 232 R HN 0.282 nan 8.270 nan 0.000 0.446 233 I N 0.446 121.041 120.570 0.042 0.000 2.480 233 I HA -0.143 4.041 4.170 0.024 0.000 0.251 233 I C 1.906 178.047 176.117 0.040 0.000 1.124 233 I CA 0.883 62.222 61.300 0.065 0.000 1.444 233 I CB -0.132 37.886 38.000 0.030 0.000 1.098 233 I HN 0.034 nan 8.210 nan 0.000 0.428 234 K N 1.380 121.791 120.400 0.017 0.000 2.103 234 K HA -0.160 4.174 4.320 0.024 0.000 0.207 234 K C 2.277 178.890 176.600 0.023 0.000 1.048 234 K CA 1.580 57.875 56.287 0.013 0.000 0.930 234 K CB -0.251 32.248 32.500 -0.001 0.000 0.716 234 K HN 0.315 nan 8.250 nan 0.000 0.444 235 A N 1.265 124.102 122.820 0.028 0.000 1.902 235 A HA -0.144 4.190 4.320 0.024 0.000 0.217 235 A C 2.103 179.717 177.584 0.050 0.000 1.181 235 A CA 1.281 53.336 52.037 0.030 0.000 0.623 235 A CB -0.513 18.505 19.000 0.031 0.000 0.818 235 A HN 0.177 nan 8.150 nan 0.000 0.443 236 I N -0.243 120.375 120.570 0.080 0.000 2.286 236 I HA -0.268 3.916 4.170 0.024 0.000 0.248 236 I C 2.936 179.163 176.117 0.182 0.000 1.115 236 I CA 0.990 62.370 61.300 0.133 0.000 1.392 236 I CB -0.245 37.836 38.000 0.134 0.000 1.065 236 I HN 0.355 nan 8.210 nan 0.000 0.418 237 A N 0.665 123.553 122.820 0.113 0.000 1.877 237 A HA -0.177 4.158 4.320 0.024 0.000 0.216 237 A C 2.548 180.163 177.584 0.053 0.000 1.186 237 A CA 1.873 53.960 52.037 0.083 0.000 0.620 237 A CB -0.953 18.063 19.000 0.027 0.000 0.822 237 A HN 0.415 nan 8.150 nan 0.000 0.443 238 A N 0.806 123.641 122.820 0.026 0.000 1.933 238 A HA -0.198 4.136 4.320 0.024 0.000 0.218 238 A C 2.124 179.699 177.584 -0.016 0.000 1.175 238 A CA 2.049 54.085 52.037 -0.001 0.000 0.628 238 A CB -0.534 18.463 19.000 -0.005 0.000 0.814 238 A HN 0.714 nan 8.150 nan 0.000 0.444 239 K N -1.441 118.944 120.400 -0.025 0.000 2.211 239 K HA -0.169 4.166 4.320 0.024 0.000 0.203 239 K C 1.099 177.587 176.600 -0.187 0.000 1.050 239 K CA 1.556 57.776 56.287 -0.112 0.000 0.945 239 K CB -0.411 31.997 32.500 -0.154 0.000 0.732 239 K HN 0.609 nan 8.250 nan 0.000 0.451 240 H N 0.718 119.784 119.070 -0.008 0.000 2.539 240 H HA 0.046 4.617 4.556 0.024 0.000 0.269 240 H C 0.003 175.260 175.328 -0.119 0.000 0.980 240 H CA 0.303 56.335 56.048 -0.027 0.000 1.152 240 H CB 0.073 29.844 29.762 0.015 0.000 1.407 240 H HN 0.355 nan 8.280 nan 0.000 0.564 241 N N 1.475 120.167 118.700 -0.015 0.000 2.725 241 N HA -0.180 4.575 4.740 0.024 0.000 0.251 241 N C -0.895 174.540 175.510 -0.125 0.000 1.031 241 N CA 0.519 53.535 53.050 -0.056 0.000 0.720 241 N CB -0.371 38.089 38.487 -0.045 0.000 0.930 241 N HN 0.182 nan 8.380 nan 0.000 0.543 242 K N -0.692 119.615 120.400 -0.156 0.000 2.395 242 K HA 0.516 4.851 4.320 0.024 0.000 0.245 242 K C 0.251 176.773 176.600 -0.132 0.000 1.017 242 K CA -0.289 55.843 56.287 -0.258 0.000 0.852 242 K CB 1.069 33.204 32.500 -0.609 0.000 1.311 242 K HN 0.276 nan 8.250 nan 0.000 0.452 243 T N -2.150 112.340 114.554 -0.105 0.000 2.874 243 T HA 0.132 4.496 4.350 0.024 0.000 0.281 243 T C 1.255 175.941 174.700 -0.023 0.000 0.994 243 T CA -0.232 61.841 62.100 -0.045 0.000 1.015 243 T CB 0.734 69.587 68.868 -0.025 0.000 1.028 243 T HN 0.439 nan 8.240 nan 0.000 0.523 244 T N 1.493 116.044 114.554 -0.005 0.000 2.737 244 T HA -0.104 4.260 4.350 0.024 0.000 0.269 244 T C 2.343 177.055 174.700 0.021 0.000 1.040 244 T CA 1.589 63.695 62.100 0.009 0.000 1.142 244 T CB -0.840 68.028 68.868 -0.000 0.000 0.861 244 T HN 0.814 nan 8.240 nan 0.000 0.456 245 A N 1.228 124.061 122.820 0.021 0.000 1.902 245 A HA -0.176 4.159 4.320 0.024 0.000 0.217 245 A C 2.289 179.911 177.584 0.063 0.000 1.181 245 A CA 1.588 53.649 52.037 0.040 0.000 0.623 245 A CB -0.645 18.379 19.000 0.040 0.000 0.818 245 A HN 0.546 nan 8.150 nan 0.000 0.443 246 Q N -0.600 119.235 119.800 0.057 0.000 2.096 246 Q HA -0.130 4.224 4.340 0.024 0.000 0.204 246 Q C 2.155 178.280 176.000 0.210 0.000 0.982 246 Q CA 1.744 57.605 55.803 0.096 0.000 0.850 246 Q CB -0.345 28.384 28.738 -0.016 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.422 247 V N 0.963 120.975 119.914 0.163 0.000 2.358 247 V HA -0.238 3.896 4.120 0.024 0.000 0.246 247 V C 2.126 178.298 176.094 0.129 0.000 1.047 247 V CA 1.435 63.850 62.300 0.192 0.000 1.035 247 V CB -0.411 31.479 31.823 0.111 0.000 0.658 247 V HN 0.354 nan 8.190 nan 0.000 0.452 248 L N -0.872 120.411 121.223 0.099 0.000 2.201 248 L HA -0.136 4.218 4.340 0.024 0.000 0.212 248 L C 2.200 179.162 176.870 0.152 0.000 1.105 248 L CA 1.401 56.314 54.840 0.122 0.000 0.775 248 L CB -0.354 41.752 42.059 0.078 0.000 0.913 248 L HN 0.305 nan 8.230 nan 0.000 0.440 249 I N -0.985 119.646 120.570 0.102 0.000 2.339 249 I HA -0.179 4.005 4.170 0.024 0.000 0.245 249 I C 2.667 178.773 176.117 -0.019 0.000 1.096 249 I CA 0.453 61.783 61.300 0.050 0.000 1.408 249 I CB -0.139 37.883 38.000 0.035 0.000 1.092 249 I HN 0.110 nan 8.210 nan 0.000 0.423 250 R N 1.164 121.644 120.500 -0.033 0.000 2.127 250 R HA -0.231 4.123 4.340 0.024 0.000 0.238 250 R C 2.113 178.353 176.300 -0.101 0.000 1.134 250 R CA 1.574 57.564 56.100 -0.182 0.000 0.975 250 R CB -0.898 29.185 30.300 -0.362 0.000 0.865 250 R HN 0.315 nan 8.270 nan 0.000 0.447 251 F N 2.268 122.136 119.950 -0.137 0.000 2.046 251 F HA -0.035 4.507 4.527 0.024 0.000 0.297 251 F C -1.004 174.733 175.800 -0.105 0.000 1.123 251 F CA 1.038 58.970 58.000 -0.113 0.000 1.199 251 F CB -1.159 37.804 39.000 -0.061 0.000 0.972 251 F HN 0.084 nan 8.300 nan 0.000 0.474 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 1.984 179.133 177.300 -0.251 0.000 1.149 252 P CA 1.885 64.764 63.100 -0.368 0.000 0.817 252 P CB -0.380 31.199 31.700 -0.201 0.000 0.785 253 M N -0.527 118.951 119.600 -0.203 0.000 2.149 253 M HA -0.175 4.320 4.480 0.024 0.000 0.261 253 M C 2.138 178.322 176.300 -0.194 0.000 1.064 253 M CA 1.822 57.001 55.300 -0.203 0.000 1.102 253 M CB -0.775 31.660 32.600 -0.274 0.000 1.369 253 M HN -0.011 nan 8.290 nan 0.000 0.408 254 Q N -0.337 119.342 119.800 -0.202 0.000 2.444 254 Q HA 0.014 4.368 4.340 0.024 0.000 0.206 254 Q C 0.863 176.765 176.000 -0.163 0.000 0.948 254 Q CA 0.344 56.046 55.803 -0.168 0.000 0.946 254 Q CB 0.245 28.895 28.738 -0.146 0.000 1.027 254 Q HN 0.507 nan 8.270 nan 0.000 0.513 255 R N 0.357 120.731 120.500 -0.209 0.000 2.507 255 R HA 0.145 4.499 4.340 0.024 0.000 0.298 255 R C 0.004 176.213 176.300 -0.152 0.000 0.999 255 R CA -0.122 55.857 56.100 -0.201 0.000 1.082 255 R CB 0.000 30.121 30.300 -0.298 0.000 1.246 255 R HN 0.243 nan 8.270 nan 0.000 0.553 256 N N 1.166 119.788 118.700 -0.131 0.000 2.747 256 N HA -0.168 4.586 4.740 0.024 0.000 0.249 256 N C -0.892 174.560 175.510 -0.097 0.000 1.107 256 N CA 0.141 53.131 53.050 -0.101 0.000 0.707 256 N CB -0.522 37.916 38.487 -0.082 0.000 1.054 256 N HN 0.208 nan 8.380 nan 0.000 0.555 257 L N 0.396 121.551 121.223 -0.114 0.000 2.334 257 L HA 0.614 4.969 4.340 0.024 0.000 0.270 257 L C 0.794 177.626 176.870 -0.064 0.000 1.018 257 L CA -1.075 53.710 54.840 -0.092 0.000 0.811 257 L CB 1.602 43.591 42.059 -0.117 0.000 1.271 257 L HN -0.253 nan 8.230 nan 0.000 0.443 258 V N 1.753 121.652 119.914 -0.024 0.000 2.686 258 V HA 0.381 4.515 4.120 0.024 0.000 0.295 258 V C -0.013 176.104 176.094 0.038 0.000 1.057 258 V CA -0.406 61.909 62.300 0.024 0.000 1.012 258 V CB 2.016 33.880 31.823 0.069 0.000 1.006 258 V HN 0.481 nan 8.190 nan 0.000 0.477 259 V N 5.977 125.920 119.914 0.050 0.000 2.789 259 V HA 0.657 4.791 4.120 0.024 0.000 0.311 259 V C -0.659 175.476 176.094 0.068 0.000 1.073 259 V CA -0.608 61.724 62.300 0.053 0.000 0.921 259 V CB 2.068 33.901 31.823 0.017 0.000 1.009 259 V HN 0.808 nan 8.190 nan 0.000 0.426 260 I N 4.162 124.790 120.570 0.097 0.000 2.862 260 I HA 0.547 4.732 4.170 0.024 0.000 0.285 260 I C -2.660 173.534 176.117 0.128 0.000 1.339 260 I CA -1.744 59.602 61.300 0.076 0.000 1.002 260 I CB 1.412 39.436 38.000 0.041 0.000 1.618 260 I HN 0.373 nan 8.210 nan 0.000 0.593 261 P HA 0.053 nan 4.420 nan 0.000 0.271 261 P C -0.767 176.602 177.300 0.115 0.000 1.216 261 P CA -0.011 63.173 63.100 0.139 0.000 0.776 261 P CB 1.320 33.109 31.700 0.149 0.000 0.881 262 K N 2.094 122.537 120.400 0.072 0.000 2.185 262 K HA 0.467 4.802 4.320 0.024 0.000 0.269 262 K C -0.980 175.613 176.600 -0.011 0.000 0.987 262 K CA -0.376 55.920 56.287 0.016 0.000 0.865 262 K CB 0.949 33.437 32.500 -0.020 0.000 1.090 262 K HN 0.466 nan 8.250 nan 0.000 0.450 263 S N 2.298 117.977 115.700 -0.036 0.000 2.537 263 S HA 0.333 4.817 4.470 0.024 0.000 0.270 263 S C 0.018 174.575 174.600 -0.071 0.000 1.142 263 S CA -0.580 57.592 58.200 -0.047 0.000 0.870 263 S CB 1.332 64.524 63.200 -0.014 0.000 1.112 263 S HN 0.417 nan 8.310 nan 0.000 0.466 264 V N 0.730 120.603 119.914 -0.069 0.000 3.643 264 V HA 0.398 4.533 4.120 0.024 0.000 0.280 264 V C 0.530 176.592 176.094 -0.052 0.000 1.351 264 V CA 0.153 62.413 62.300 -0.067 0.000 1.073 264 V CB -0.080 31.703 31.823 -0.066 0.000 0.863 264 V HN 0.724 nan 8.190 nan 0.000 0.436 265 T N 3.778 118.307 114.554 -0.042 0.000 2.727 265 T HA 0.301 4.666 4.350 0.024 0.000 0.295 265 T C -1.590 173.100 174.700 -0.017 0.000 0.915 265 T CA -0.500 61.583 62.100 -0.027 0.000 1.066 265 T CB 1.362 70.217 68.868 -0.021 0.000 0.891 265 T HN 0.243 nan 8.240 nan 0.000 0.516 266 P HA -0.168 nan 4.420 nan 0.000 0.216 266 P C 1.519 178.828 177.300 0.014 0.000 1.154 266 P CA 0.870 63.965 63.100 -0.007 0.000 0.865 266 P CB 0.285 31.980 31.700 -0.007 0.000 0.789 267 E N -0.418 119.791 120.200 0.015 0.000 2.110 267 E HA -0.210 4.154 4.350 0.024 0.000 0.193 267 E C 2.033 178.661 176.600 0.046 0.000 0.988 267 E CA 1.055 57.472 56.400 0.028 0.000 0.804 267 E CB -0.048 29.663 29.700 0.018 0.000 0.745 267 E HN 0.169 nan 8.360 nan 0.000 0.458 268 R N -0.086 120.437 120.500 0.039 0.000 2.093 268 R HA -0.001 4.353 4.340 0.024 0.000 0.224 268 R C 2.516 178.876 176.300 0.099 0.000 1.101 268 R CA 0.920 57.053 56.100 0.055 0.000 0.979 268 R CB -0.160 30.159 30.300 0.031 0.000 0.877 268 R HN 0.219 nan 8.270 nan 0.000 0.441 269 I N 0.787 121.403 120.570 0.078 0.000 2.163 269 I HA -0.307 3.878 4.170 0.024 0.000 0.243 269 I C 2.599 178.886 176.117 0.283 0.000 1.085 269 I CA 1.472 62.843 61.300 0.119 0.000 1.347 269 I CB -0.424 37.551 38.000 -0.040 0.000 1.044 269 I HN 0.198 nan 8.210 nan 0.000 0.408 270 A N 0.357 123.293 122.820 0.193 0.000 1.877 270 A HA -0.271 4.063 4.320 0.024 0.000 0.216 270 A C 2.356 180.076 177.584 0.226 0.000 1.186 270 A CA 1.951 54.116 52.037 0.214 0.000 0.620 270 A CB -0.732 18.344 19.000 0.126 0.000 0.822 270 A HN 0.539 nan 8.150 nan 0.000 0.443 271 E N -0.031 120.266 120.200 0.162 0.000 2.085 271 E HA -0.257 4.108 4.350 0.024 0.000 0.194 271 E C 1.412 178.106 176.600 0.158 0.000 0.994 271 E CA 1.520 57.998 56.400 0.129 0.000 0.801 271 E CB -0.235 29.513 29.700 0.079 0.000 0.743 271 E HN 0.524 nan 8.360 nan 0.000 0.453 272 N N -0.253 118.573 118.700 0.209 0.000 2.453 272 N HA -0.114 4.641 4.740 0.024 0.000 0.183 272 N C 1.165 176.809 175.510 0.222 0.000 1.041 272 N CA 0.608 53.784 53.050 0.211 0.000 0.900 272 N CB -0.290 38.352 38.487 0.258 0.000 0.961 272 N HN 0.224 nan 8.380 nan 0.000 0.443 273 F N 1.246 121.250 119.950 0.091 0.000 2.615 273 F HA 0.160 4.701 4.527 0.024 0.000 0.297 273 F C 0.634 176.510 175.800 0.126 0.000 1.124 273 F CA 0.351 58.344 58.000 -0.011 0.000 1.451 273 F CB 0.252 39.175 39.000 -0.129 0.000 1.103 273 F HN -0.214 nan 8.300 nan 0.000 0.569 274 K N 1.115 121.612 120.400 0.162 0.000 2.480 274 K HA 0.179 4.513 4.320 0.024 0.000 0.241 274 K C 0.205 176.869 176.600 0.107 0.000 1.261 274 K CA 0.074 56.442 56.287 0.134 0.000 1.193 274 K CB -0.007 32.566 32.500 0.123 0.000 1.598 274 K HN 0.157 nan 8.250 nan 0.000 0.278 275 V N -2.492 117.445 119.914 0.037 0.000 3.111 275 V HA 0.243 4.378 4.120 0.024 0.000 0.343 275 V C 0.216 176.166 176.094 -0.240 0.000 1.417 275 V CA -0.327 61.983 62.300 0.016 0.000 1.142 275 V CB -0.674 31.062 31.823 -0.145 0.000 1.114 275 V HN 0.311 nan 8.190 nan 0.000 0.520 276 F N 1.857 121.776 119.950 -0.052 0.000 2.682 276 F HA 0.344 4.886 4.527 0.024 0.000 0.308 276 F C 1.529 177.320 175.800 -0.015 0.000 1.093 276 F CA 0.134 58.077 58.000 -0.095 0.000 1.244 276 F CB 0.692 39.599 39.000 -0.156 0.000 1.052 276 F HN 0.366 nan 8.300 nan 0.000 0.573 277 D N -0.065 120.472 120.400 0.229 0.000 2.395 277 D HA 0.075 4.729 4.640 0.024 0.000 0.213 277 D C 0.062 176.527 176.300 0.276 0.000 1.110 277 D CA 0.072 54.193 54.000 0.203 0.000 0.835 277 D CB -0.406 40.494 40.800 0.167 0.000 0.965 277 D HN 0.182 nan 8.370 nan 0.000 0.505 278 F N -0.950 118.988 119.950 -0.020 0.000 2.662 278 F HA 0.722 5.264 4.527 0.024 0.000 0.312 278 F C -1.489 174.266 175.800 -0.075 0.000 1.113 278 F CA -1.666 56.318 58.000 -0.027 0.000 0.951 278 F CB 1.351 40.334 39.000 -0.027 0.000 1.344 278 F HN -0.181 nan 8.300 nan 0.000 0.462 279 E N 2.281 122.332 120.200 -0.248 0.000 2.256 279 E HA 0.552 4.916 4.350 0.024 0.000 0.268 279 E C -1.694 174.710 176.600 -0.327 0.000 0.877 279 E CA -0.835 55.345 56.400 -0.366 0.000 0.757 279 E CB 1.902 31.519 29.700 -0.138 0.000 1.183 279 E HN 0.841 nan 8.360 nan 0.000 0.418 280 L N 3.081 124.059 121.223 -0.408 0.000 2.397 280 L HA 0.214 4.569 4.340 0.024 0.000 0.271 280 L C 0.719 177.569 176.870 -0.034 0.000 1.148 280 L CA -0.278 54.429 54.840 -0.221 0.000 0.825 280 L CB 1.017 42.973 42.059 -0.171 0.000 1.117 280 L HN 0.596 nan 8.230 nan 0.000 0.456 281 S N 0.701 116.455 115.700 0.090 0.000 2.624 281 S HA 0.071 4.556 4.470 0.024 0.000 0.263 281 S C 1.201 175.821 174.600 0.033 0.000 1.287 281 S CA -0.125 58.118 58.200 0.071 0.000 0.990 281 S CB 1.528 64.790 63.200 0.103 0.000 0.950 281 S HN 0.652 nan 8.310 nan 0.000 0.561 282 S N 0.187 115.899 115.700 0.019 0.000 2.374 282 S HA -0.255 4.230 4.470 0.024 0.000 0.227 282 S C 2.000 176.603 174.600 0.007 0.000 1.037 282 S CA 2.022 60.227 58.200 0.008 0.000 1.024 282 S CB -0.805 62.397 63.200 0.003 0.000 0.861 282 S HN 0.846 nan 8.310 nan 0.000 0.456 283 Q N 0.511 120.318 119.800 0.012 0.000 2.167 283 Q HA -0.105 4.250 4.340 0.024 0.000 0.202 283 Q C 1.470 177.465 176.000 -0.009 0.000 0.970 283 Q CA 1.874 57.678 55.803 0.001 0.000 0.855 283 Q CB -0.211 28.531 28.738 0.008 0.000 0.911 283 Q HN 0.508 nan 8.270 nan 0.000 0.438 284 D N -0.396 120.014 120.400 0.017 0.000 2.097 284 D HA -0.156 4.498 4.640 0.024 0.000 0.197 284 D C 1.761 178.023 176.300 -0.063 0.000 0.984 284 D CA 1.191 55.191 54.000 -0.000 0.000 0.826 284 D CB -0.088 40.754 40.800 0.070 0.000 0.973 284 D HN 0.332 nan 8.370 nan 0.000 0.460 285 M N 0.526 120.122 119.600 -0.005 0.000 2.086 285 M HA -0.110 4.384 4.480 0.024 0.000 0.261 285 M C 2.426 178.730 176.300 0.007 0.000 1.067 285 M CA 1.346 56.679 55.300 0.055 0.000 1.116 285 M CB -1.554 31.098 32.600 0.088 0.000 1.348 285 M HN 0.109 nan 8.290 nan 0.000 0.407 286 T N -1.308 113.229 114.554 -0.028 0.000 2.904 286 T HA -0.087 4.278 4.350 0.024 0.000 0.267 286 T C 1.773 176.386 174.700 -0.144 0.000 1.059 286 T CA 1.932 64.002 62.100 -0.050 0.000 1.137 286 T CB -0.351 68.497 68.868 -0.033 0.000 0.879 286 T HN 0.307 nan 8.240 nan 0.000 0.467 287 T N 2.365 116.799 114.554 -0.199 0.000 2.652 287 T HA 0.033 4.397 4.350 0.024 0.000 0.267 287 T C 1.837 176.047 174.700 -0.815 0.000 1.039 287 T CA 1.728 63.602 62.100 -0.377 0.000 1.153 287 T CB -0.500 68.222 68.868 -0.244 0.000 0.863 287 T HN 0.340 nan 8.240 nan 0.000 0.428 288 L N 0.293 121.127 121.223 -0.648 0.000 2.093 288 L HA 0.000 4.355 4.340 0.024 0.000 0.208 288 L C 2.409 178.965 176.870 -0.522 0.000 1.085 288 L CA 0.931 55.273 54.840 -0.830 0.000 0.755 288 L CB -0.577 40.845 42.059 -1.062 0.000 0.904 288 L HN 0.228 nan 8.230 nan 0.000 0.435 289 L N -0.381 120.726 121.223 -0.194 0.000 2.191 289 L HA -0.163 4.191 4.340 0.024 0.000 0.212 289 L C 2.638 179.496 176.870 -0.019 0.000 1.103 289 L CA 1.301 56.172 54.840 0.052 0.000 0.769 289 L CB -0.528 41.595 42.059 0.107 0.000 0.908 289 L HN 0.373 nan 8.230 nan 0.000 0.438 290 S N -1.691 113.912 115.700 -0.163 0.000 2.607 290 S HA -0.093 4.392 4.470 0.024 0.000 0.224 290 S C 1.429 176.112 174.600 0.139 0.000 0.969 290 S CA 0.218 58.392 58.200 -0.044 0.000 0.927 290 S CB -0.385 62.775 63.200 -0.067 0.000 0.772 290 S HN 0.353 nan 8.310 nan 0.000 0.533 291 Y N 2.056 122.412 120.300 0.093 0.000 2.490 291 Y HA 0.374 4.938 4.550 0.024 0.000 0.281 291 Y C 0.920 176.959 175.900 0.233 0.000 1.174 291 Y CA -1.772 56.425 58.100 0.162 0.000 1.295 291 Y CB -1.497 37.084 38.460 0.201 0.000 1.062 291 Y HN 0.344 nan 8.280 nan 0.000 0.522 292 N N 1.811 120.699 118.700 0.313 0.000 2.412 292 N HA -0.060 4.695 4.740 0.024 0.000 0.258 292 N C 0.555 176.195 175.510 0.216 0.000 1.236 292 N CA 0.416 53.627 53.050 0.269 0.000 0.882 292 N CB 0.464 39.053 38.487 0.170 0.000 1.066 292 N HN 0.253 nan 8.380 nan 0.000 0.465 293 R N 1.837 122.476 120.500 0.231 0.000 2.509 293 R HA 0.269 4.623 4.340 0.024 0.000 0.297 293 R C -0.356 176.059 176.300 0.192 0.000 0.951 293 R CA -0.555 55.637 56.100 0.154 0.000 1.103 293 R CB -0.079 30.253 30.300 0.054 0.000 1.283 293 R HN 0.509 nan 8.270 nan 0.000 0.534 294 N N 0.876 119.696 118.700 0.200 0.000 2.714 294 N HA -0.215 4.540 4.740 0.024 0.000 0.252 294 N C -1.274 174.372 175.510 0.228 0.000 1.014 294 N CA 1.059 54.207 53.050 0.163 0.000 0.735 294 N CB -0.956 37.600 38.487 0.115 0.000 0.924 294 N HN 0.409 nan 8.380 nan 0.000 0.540 295 W N 1.393 122.775 121.300 0.136 0.000 2.335 295 W HA 0.377 5.053 4.660 0.027 0.000 0.307 295 W C 0.128 176.789 176.519 0.236 0.000 1.117 295 W CA -0.731 56.718 57.345 0.174 0.000 1.228 295 W CB 0.642 30.218 29.460 0.192 0.000 1.240 295 W HN -0.035 nan 8.180 nan 0.000 0.468 296 R N 4.861 125.028 120.500 -0.555 0.000 2.346 296 R HA 0.226 4.581 4.340 0.024 0.000 0.311 296 R C 1.135 176.920 176.300 -0.859 0.000 0.983 296 R CA -0.297 55.477 56.100 -0.544 0.000 0.880 296 R CB 1.723 31.829 30.300 -0.322 0.000 1.100 296 R HN 0.616 nan 8.270 nan 0.000 0.453 297 V N -0.740 118.844 119.914 -0.551 0.000 2.591 297 V HA -0.000 4.134 4.120 0.024 0.000 0.249 297 V C 0.680 177.028 176.094 0.424 0.000 1.053 297 V CA 0.771 62.998 62.300 -0.121 0.000 1.068 297 V CB 0.206 32.125 31.823 0.160 0.000 0.689 297 V HN 0.599 nan 8.190 nan 0.000 0.462 298 C N 2.445 121.982 119.300 0.394 0.000 2.250 298 C HA 0.886 5.361 4.460 0.024 0.000 0.319 298 C C 0.363 175.616 174.990 0.438 0.000 1.124 298 C CA 0.091 59.439 59.018 0.551 0.000 1.527 298 C CB -1.085 27.169 27.740 0.856 0.000 2.001 298 C HN 0.851 nan 8.230 nan 0.000 0.435 299 A N 4.267 127.198 122.820 0.185 0.000 2.512 299 A HA 0.597 4.932 4.320 0.024 0.000 0.290 299 A C -1.590 176.000 177.584 0.011 0.000 1.041 299 A CA -0.364 51.833 52.037 0.267 0.000 0.911 299 A CB 0.370 19.523 19.000 0.255 0.000 1.407 299 A HN 0.489 nan 8.150 nan 0.000 0.398 300 L N 3.380 124.605 121.223 0.002 0.000 2.272 300 L HA 0.425 4.780 4.340 0.024 0.000 0.289 300 L C 1.333 178.153 176.870 -0.084 0.000 1.032 300 L CA -0.307 54.441 54.840 -0.154 0.000 0.810 300 L CB 1.000 42.928 42.059 -0.217 0.000 1.205 300 L HN 0.844 nan 8.230 nan 0.000 0.422 301 L N 1.767 122.918 121.223 -0.121 0.000 2.127 301 L HA -0.191 4.164 4.340 0.024 0.000 0.211 301 L C 2.224 179.005 176.870 -0.149 0.000 1.089 301 L CA 1.398 56.165 54.840 -0.121 0.000 0.757 301 L CB -0.449 41.559 42.059 -0.085 0.000 0.899 301 L HN 0.901 nan 8.230 nan 0.000 0.434 302 S N -1.425 114.190 115.700 -0.141 0.000 2.500 302 S HA -0.158 4.326 4.470 0.024 0.000 0.239 302 S C 1.608 176.123 174.600 -0.140 0.000 0.989 302 S CA 0.954 59.073 58.200 -0.135 0.000 0.951 302 S CB -0.664 62.454 63.200 -0.137 0.000 0.759 302 S HN 0.488 nan 8.310 nan 0.000 0.523 303 C N 2.037 121.254 119.300 -0.139 0.000 3.038 303 C HA 0.304 4.779 4.460 0.024 0.000 0.279 303 C C 2.569 177.413 174.990 -0.243 0.000 1.276 303 C CA 0.142 59.109 59.018 -0.086 0.000 1.697 303 C CB -1.113 26.648 27.740 0.036 0.000 2.032 303 C HN 0.832 nan 8.230 nan 0.000 0.636 304 T N -2.356 111.902 114.554 -0.493 0.000 3.113 304 T HA -0.058 4.307 4.350 0.024 0.000 0.263 304 T C 1.380 175.916 174.700 -0.274 0.000 1.143 304 T CA 1.282 62.868 62.100 -0.858 0.000 1.090 304 T CB -0.220 68.319 68.868 -0.548 0.000 0.922 304 T HN 0.356 nan 8.240 nan 0.000 0.521 305 S N -0.049 115.580 115.700 -0.118 0.000 2.540 305 S HA 0.142 4.627 4.470 0.024 0.000 0.218 305 S C 0.413 175.034 174.600 0.034 0.000 0.977 305 S CA -0.593 57.596 58.200 -0.019 0.000 0.918 305 S CB -0.259 62.908 63.200 -0.055 0.000 0.806 305 S HN 0.644 nan 8.310 nan 0.000 0.496 306 H N 3.085 122.139 119.070 -0.028 0.000 2.815 306 H HA 0.083 4.651 4.556 0.021 0.000 0.350 306 H C 1.327 176.684 175.328 0.048 0.000 1.080 306 H CA 0.674 56.727 56.048 0.009 0.000 1.433 306 H CB 0.871 30.649 29.762 0.027 0.000 1.432 306 H HN 0.264 nan 8.280 nan 0.000 0.592 307 K N 3.002 123.417 120.400 0.027 0.000 2.147 307 K HA -0.108 4.226 4.320 0.024 0.000 0.205 307 K C 0.116 176.798 176.600 0.136 0.000 1.049 307 K CA 1.703 58.030 56.287 0.067 0.000 0.936 307 K CB 0.274 32.753 32.500 -0.035 0.000 0.722 307 K HN 0.413 nan 8.250 nan 0.000 0.446 308 D N 0.343 120.875 120.400 0.221 0.000 2.336 308 D HA -0.035 4.619 4.640 0.024 0.000 0.228 308 D C -0.469 175.792 176.300 -0.065 0.000 1.120 308 D CA -0.195 53.830 54.000 0.042 0.000 0.839 308 D CB -0.337 40.461 40.800 -0.003 0.000 0.932 308 D HN 0.217 nan 8.370 nan 0.000 0.509 309 Y N 3.416 123.660 120.300 -0.094 0.000 2.721 309 Y HA -0.006 4.557 4.550 0.021 0.000 0.329 309 Y C -1.261 174.381 175.900 -0.430 0.000 1.211 309 Y CA -1.154 56.767 58.100 -0.298 0.000 1.512 309 Y CB 0.965 39.235 38.460 -0.317 0.000 1.249 309 Y HN -0.067 nan 8.280 nan 0.000 0.549 310 P HA -0.056 nan 4.420 nan 0.000 0.235 310 P C 0.143 177.006 177.300 -0.728 0.000 1.177 310 P CA 1.030 63.561 63.100 -0.949 0.000 0.785 310 P CB 0.203 31.227 31.700 -1.128 0.000 0.885 311 F N -1.314 118.212 119.950 -0.706 0.000 2.647 311 F HA 0.221 4.766 4.527 0.030 0.000 0.300 311 F C 2.065 177.895 175.800 0.050 0.000 1.106 311 F CA -0.613 57.239 58.000 -0.246 0.000 1.313 311 F CB -0.964 37.922 39.000 -0.189 0.000 1.007 311 F HN -0.033 nan 8.300 nan 0.000 0.536 312 H N -0.312 118.935 119.070 0.296 0.000 2.395 312 H HA 0.024 4.593 4.556 0.022 0.000 0.299 312 H C 0.886 176.304 175.328 0.150 0.000 1.070 312 H CA 0.708 56.900 56.048 0.240 0.000 1.356 312 H CB -0.001 29.870 29.762 0.183 0.000 1.401 312 H HN 0.114 nan 8.280 nan 0.000 0.524 313 E N 1.451 121.776 120.200 0.208 0.000 2.415 313 E HA -0.072 4.292 4.350 0.024 0.000 0.262 313 E C 1.339 178.034 176.600 0.159 0.000 1.038 313 E CA 0.083 56.553 56.400 0.118 0.000 0.921 313 E CB 1.121 30.819 29.700 -0.003 0.000 0.950 313 E HN 0.469 nan 8.360 nan 0.000 0.438 314 E N 2.120 122.417 120.200 0.162 0.000 2.085 314 E HA -0.180 4.184 4.350 0.024 0.000 0.194 314 E C 0.202 176.999 176.600 0.328 0.000 0.994 314 E CA 1.243 57.783 56.400 0.233 0.000 0.801 314 E CB 0.151 30.013 29.700 0.271 0.000 0.743 314 E HN 0.384 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.028 119.950 0.130 0.000 2.286 315 F HA 0.000 4.543 4.527 0.027 0.000 0.279 315 F CA 0.000 58.074 58.000 0.124 0.000 1.383 315 F CB 0.000 39.010 39.000 0.016 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574