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 1hfw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXXVDTLINA VPEVKKLANV DATA SEQUENCE KGEQFSNMAS ENMTGDVVLK LSQRVNELLA RDDVDGVVIT HGTDTVEESA DATA SEQUENCE YFLHLTVKSD KPVVFVAAMR PATAISADGP MNLLEAVRVA GDKQSRGRGV DATA SEQUENCE MVVINDRIGS ARYITKTNAS TLDTFRANEE GYLGVIIGNR IYYQNRIDKL DATA SEQUENCE HTTRSVFDVR GLTSLPKVDI LYGYQDDPEY LYDAAIQHGV KGIVYAGMGA DATA SEQUENCE GSVSVRGIAG MRKALEKGVV VMRSTRTGNG IVPPDEELPG LVSDSLNPAH DATA SEQUENCE ARILLMLALT RTSDPKVIQE YFHTY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 L N 5.011 126.232 121.223 -0.003 0.000 2.456 4 L HA 0.231 4.571 4.340 0.000 0.000 0.272 4 L C -1.689 175.180 176.870 -0.002 0.000 1.189 4 L CA -1.465 53.373 54.840 -0.003 0.000 0.846 4 L CB 0.323 42.380 42.059 -0.004 0.000 1.111 4 L HN 0.410 nan 8.230 nan 0.000 0.475 5 P HA 0.122 nan 4.420 nan 0.000 0.276 5 P C -1.329 175.969 177.300 -0.003 0.000 1.244 5 P CA -0.624 62.475 63.100 -0.002 0.000 0.801 5 P CB 0.780 32.480 31.700 0.000 0.000 1.006 6 N N 2.030 120.728 118.700 -0.003 0.000 2.426 6 N HA 0.294 5.035 4.740 0.000 0.000 0.257 6 N C -0.336 175.170 175.510 -0.007 0.000 1.002 6 N CA -0.204 52.843 53.050 -0.005 0.000 0.942 6 N CB 0.634 39.119 38.487 -0.004 0.000 1.112 6 N HN 0.306 nan 8.380 nan 0.000 0.499 7 I N 2.256 122.821 120.570 -0.009 0.000 2.433 7 I HA 0.333 4.503 4.170 0.000 0.000 0.292 7 I C 0.105 176.212 176.117 -0.017 0.000 1.001 7 I CA -0.867 60.425 61.300 -0.014 0.000 1.119 7 I CB 1.739 39.731 38.000 -0.014 0.000 1.289 7 I HN 0.011 nan 8.210 nan 0.000 0.438 8 V N 6.998 126.898 119.914 -0.023 0.000 2.439 8 V HA 0.424 4.544 4.120 0.000 0.000 0.282 8 V C 0.306 176.377 176.094 -0.038 0.000 1.039 8 V CA -0.512 61.773 62.300 -0.025 0.000 0.913 8 V CB 2.047 33.856 31.823 -0.024 0.000 0.983 8 V HN 0.420 nan 8.190 nan 0.000 0.460 9 I N 5.868 126.419 120.570 -0.033 0.000 2.330 9 I HA 0.292 4.462 4.170 0.000 0.000 0.286 9 I C -0.708 175.386 176.117 -0.039 0.000 1.025 9 I CA -0.528 60.747 61.300 -0.043 0.000 1.197 9 I CB 1.413 39.395 38.000 -0.030 0.000 1.358 9 I HN 0.359 nan 8.210 nan 0.000 0.467 10 L N 7.206 128.388 121.223 -0.068 0.000 2.264 10 L HA 0.558 4.898 4.340 0.000 0.000 0.287 10 L C 0.338 177.181 176.870 -0.046 0.000 1.039 10 L CA -0.133 54.675 54.840 -0.053 0.000 0.829 10 L CB 0.913 42.906 42.059 -0.109 0.000 1.211 10 L HN 0.634 nan 8.230 nan 0.000 0.427 11 A N 2.706 125.534 122.820 0.013 0.000 2.331 11 A HA 0.569 4.890 4.320 0.000 0.000 0.283 11 A C 0.889 178.524 177.584 0.084 0.000 1.142 11 A CA 0.310 52.363 52.037 0.026 0.000 0.812 11 A CB 0.400 19.413 19.000 0.023 0.000 1.074 11 A HN 0.857 nan 8.150 nan 0.000 0.497 12 T N -1.095 113.495 114.554 0.060 0.000 2.969 12 T HA 0.554 4.904 4.350 0.000 0.000 0.258 12 T C 0.833 175.537 174.700 0.006 0.000 0.962 12 T CA 1.008 63.166 62.100 0.098 0.000 0.903 12 T CB 0.013 68.922 68.868 0.069 0.000 1.177 12 T HN 2.346 nan 8.240 nan 0.000 0.511 13 G N -0.233 108.555 108.800 -0.020 0.000 2.291 13 G HA2 0.496 4.456 3.960 0.000 0.000 0.249 13 G HA3 0.496 4.456 3.960 0.000 0.000 0.249 13 G C -0.034 174.852 174.900 -0.024 0.000 1.340 13 G CA 0.025 45.105 45.100 -0.035 0.000 1.017 13 G HN 1.729 nan 8.290 nan 0.000 0.470 14 G N -2.473 106.315 108.800 -0.020 0.000 2.690 14 G HA2 0.308 4.269 3.960 0.000 0.000 0.686 14 G HA3 0.308 4.269 3.960 0.000 0.000 0.686 14 G C 0.659 175.573 174.900 0.024 0.000 1.277 14 G CA 0.828 45.939 45.100 0.017 0.000 0.799 14 G HN 2.052 nan 8.290 nan 0.000 0.613 15 T N 0.108 114.683 114.554 0.036 0.000 3.160 15 T HA 0.140 4.490 4.350 0.000 0.000 0.257 15 T C 2.284 177.002 174.700 0.030 0.000 1.147 15 T CA 1.516 63.634 62.100 0.030 0.000 1.064 15 T CB -0.422 68.466 68.868 0.034 0.000 0.949 15 T HN 0.637 nan 8.240 nan 0.000 0.526 16 I N 0.374 120.965 120.570 0.035 0.000 2.235 16 I HA 0.247 4.417 4.170 0.000 0.000 0.241 16 I C 1.188 177.316 176.117 0.019 0.000 1.085 16 I CA 0.457 61.775 61.300 0.030 0.000 1.378 16 I CB -0.206 37.816 38.000 0.035 0.000 1.076 16 I HN 0.251 nan 8.210 nan 0.000 0.415 37 D N 1.072 121.472 120.400 0.000 0.000 2.092 37 D HA -0.219 4.421 4.640 0.000 0.000 0.193 37 D C 1.706 178.005 176.300 -0.001 0.000 0.994 37 D CA 2.507 56.506 54.000 -0.001 0.000 0.828 37 D CB -0.919 39.880 40.800 -0.001 0.000 0.963 37 D HN 0.608 nan 8.370 nan 0.000 0.450 38 T N 1.536 116.089 114.554 -0.001 0.000 2.635 38 T HA -0.212 4.138 4.350 0.000 0.000 0.267 38 T C 2.229 176.929 174.700 0.000 0.000 1.040 38 T CA 1.019 63.119 62.100 -0.000 0.000 1.156 38 T CB -0.897 67.971 68.868 0.000 0.000 0.863 38 T HN 0.125 nan 8.240 nan 0.000 0.430 39 L N 0.628 121.852 121.223 0.001 0.000 1.978 39 L HA -0.160 4.180 4.340 0.000 0.000 0.218 39 L C 2.711 179.580 176.870 -0.001 0.000 1.075 39 L CA 2.054 56.894 54.840 0.001 0.000 0.767 39 L CB -0.550 41.509 42.059 0.001 0.000 0.890 39 L HN 0.334 nan 8.230 nan 0.000 0.434 40 I N 0.051 120.620 120.570 -0.002 0.000 2.208 40 I HA -0.344 3.826 4.170 0.000 0.000 0.245 40 I C 1.845 177.960 176.117 -0.003 0.000 1.097 40 I CA 1.282 62.579 61.300 -0.004 0.000 1.363 40 I CB -0.467 37.530 38.000 -0.004 0.000 1.051 40 I HN 0.420 nan 8.210 nan 0.000 0.413 41 N N 0.926 119.625 118.700 -0.002 0.000 2.550 41 N HA -0.012 4.728 4.740 0.000 0.000 0.186 41 N C 1.634 177.143 175.510 -0.001 0.000 1.110 41 N CA 0.996 54.045 53.050 -0.002 0.000 0.912 41 N CB 0.084 38.570 38.487 -0.001 0.000 0.968 41 N HN 0.358 nan 8.380 nan 0.000 0.448 42 A N 0.274 123.093 122.820 -0.001 0.000 1.975 42 A HA 0.044 4.364 4.320 0.000 0.000 0.215 42 A C 1.124 178.707 177.584 -0.001 0.000 1.170 42 A CA 0.618 52.654 52.037 -0.000 0.000 0.656 42 A CB 0.214 19.215 19.000 0.001 0.000 0.821 42 A HN 0.095 nan 8.150 nan 0.000 0.449 43 V N -3.236 116.677 119.914 -0.002 0.000 2.320 43 V HA 0.322 4.442 4.120 0.000 0.000 0.257 43 V C -2.005 174.087 176.094 -0.003 0.000 0.996 43 V CA -1.223 61.076 62.300 -0.002 0.000 0.928 43 V CB 0.720 32.541 31.823 -0.003 0.000 1.169 43 V HN 0.194 nan 8.190 nan 0.000 0.475 44 P HA -0.148 nan 4.420 nan 0.000 0.223 44 P C 1.106 178.404 177.300 -0.004 0.000 1.144 44 P CA 1.231 64.329 63.100 -0.003 0.000 0.783 44 P CB 0.579 32.277 31.700 -0.003 0.000 0.771 45 E N 0.150 120.348 120.200 -0.004 0.000 2.267 45 E HA -0.131 4.219 4.350 0.000 0.000 0.197 45 E C 1.984 178.580 176.600 -0.006 0.000 0.998 45 E CA 1.129 57.526 56.400 -0.005 0.000 0.830 45 E CB -1.052 28.645 29.700 -0.005 0.000 0.751 45 E HN 0.267 nan 8.360 nan 0.000 0.491 46 V N -1.063 118.847 119.914 -0.006 0.000 2.594 46 V HA -0.186 3.934 4.120 0.000 0.000 0.253 46 V C 1.666 177.755 176.094 -0.007 0.000 1.069 46 V CA 1.283 63.578 62.300 -0.008 0.000 1.082 46 V CB -0.298 31.520 31.823 -0.008 0.000 0.680 46 V HN 0.040 nan 8.190 nan 0.000 0.469 47 K N 1.147 121.543 120.400 -0.006 0.000 2.362 47 K HA -0.031 4.289 4.320 0.000 0.000 0.200 47 K C 1.952 178.549 176.600 -0.005 0.000 1.046 47 K CA 1.217 57.501 56.287 -0.005 0.000 0.952 47 K CB -0.317 32.180 32.500 -0.004 0.000 0.753 47 K HN 0.608 nan 8.250 nan 0.000 0.466 48 K N 0.179 120.575 120.400 -0.006 0.000 2.365 48 K HA 0.123 4.444 4.320 0.000 0.000 0.197 48 K C 1.898 178.494 176.600 -0.007 0.000 1.042 48 K CA 0.318 56.602 56.287 -0.006 0.000 0.987 48 K CB 0.216 32.712 32.500 -0.006 0.000 0.779 48 K HN 0.038 nan 8.250 nan 0.000 0.484 49 L N -0.091 121.128 121.223 -0.008 0.000 2.298 49 L HA 0.191 4.532 4.340 0.000 0.000 0.209 49 L C 0.742 177.608 176.870 -0.007 0.000 1.084 49 L CA -0.104 54.731 54.840 -0.009 0.000 0.816 49 L CB 0.288 42.341 42.059 -0.010 0.000 0.967 49 L HN 0.039 nan 8.230 nan 0.000 0.460 50 A N -1.008 121.808 122.820 -0.007 0.000 2.515 50 A HA 0.424 4.744 4.320 0.000 0.000 0.292 50 A C -1.432 176.149 177.584 -0.006 0.000 1.065 50 A CA -0.729 51.304 52.037 -0.006 0.000 0.641 50 A CB 0.660 19.656 19.000 -0.006 0.000 1.306 50 A HN 0.009 nan 8.150 nan 0.000 0.441 51 N N 1.268 119.965 118.700 -0.005 0.000 2.469 51 N HA 0.406 5.146 4.740 0.000 0.000 0.239 51 N C -0.182 175.324 175.510 -0.006 0.000 1.053 51 N CA 0.112 53.159 53.050 -0.005 0.000 0.937 51 N CB 1.255 39.739 38.487 -0.004 0.000 1.163 51 N HN 0.870 nan 8.380 nan 0.000 0.509 52 V N 0.140 120.050 119.914 -0.007 0.000 2.612 52 V HA 0.672 4.792 4.120 0.000 0.000 0.301 52 V C -0.156 175.934 176.094 -0.007 0.000 1.046 52 V CA -0.798 61.497 62.300 -0.008 0.000 0.946 52 V CB 1.450 33.267 31.823 -0.010 0.000 1.003 52 V HN 0.520 nan 8.190 nan 0.000 0.459 53 K N 2.804 123.200 120.400 -0.008 0.000 2.535 53 K HA 0.746 5.066 4.320 0.000 0.000 0.250 53 K C -0.284 176.312 176.600 -0.006 0.000 0.948 53 K CA -0.484 55.799 56.287 -0.005 0.000 0.796 53 K CB 2.043 34.541 32.500 -0.004 0.000 1.216 53 K HN 1.029 nan 8.250 nan 0.000 0.432 54 G N 1.597 110.395 108.800 -0.003 0.000 2.367 54 G HA2 0.364 4.324 3.960 0.000 0.000 0.314 54 G HA3 0.364 4.324 3.960 0.000 0.000 0.314 54 G C -1.249 173.654 174.900 0.006 0.000 1.130 54 G CA -0.405 44.694 45.100 -0.002 0.000 0.864 54 G HN 0.688 nan 8.290 nan 0.000 0.486 55 E N 0.681 120.889 120.200 0.013 0.000 2.246 55 E HA 0.287 4.637 4.350 0.000 0.000 0.266 55 E C -1.042 175.588 176.600 0.049 0.000 0.880 55 E CA -0.751 55.666 56.400 0.029 0.000 0.762 55 E CB 1.800 31.523 29.700 0.038 0.000 1.180 55 E HN 0.319 nan 8.360 nan 0.000 0.416 56 Q N 4.334 124.161 119.800 0.045 0.000 2.389 56 Q HA 0.171 4.511 4.340 0.000 0.000 0.244 56 Q C -0.458 175.591 176.000 0.082 0.000 1.056 56 Q CA 0.031 55.865 55.803 0.052 0.000 0.908 56 Q CB 0.351 29.098 28.738 0.015 0.000 1.273 56 Q HN 0.699 nan 8.270 nan 0.000 0.471 57 F N 2.349 122.282 119.950 -0.028 0.000 2.219 57 F HA 0.156 4.683 4.527 0.000 0.000 0.294 57 F C 0.421 176.205 175.800 -0.027 0.000 1.086 57 F CA 1.039 59.023 58.000 -0.026 0.000 1.330 57 F CB 0.444 39.428 39.000 -0.027 0.000 1.047 57 F HN 0.573 nan 8.300 nan 0.000 0.495 58 S N -0.912 114.816 115.700 0.048 0.000 2.683 58 S HA 0.346 4.816 4.470 0.000 0.000 0.269 58 S C -1.433 173.171 174.600 0.007 0.000 1.165 58 S CA -0.962 57.205 58.200 -0.054 0.000 0.840 58 S CB 1.312 64.487 63.200 -0.042 0.000 1.169 58 S HN 0.111 nan 8.310 nan 0.000 0.490 59 N N 0.818 119.506 118.700 -0.020 0.000 2.751 59 N HA 0.430 5.170 4.740 0.000 0.000 0.234 59 N C -1.244 174.252 175.510 -0.024 0.000 1.403 59 N CA -0.118 52.923 53.050 -0.016 0.000 0.747 59 N CB 0.790 39.266 38.487 -0.018 0.000 1.326 59 N HN 0.895 nan 8.380 nan 0.000 0.532 60 M N -0.178 119.403 119.600 -0.031 0.000 2.531 60 M HA 0.782 5.262 4.480 0.000 0.000 0.286 60 M C -0.608 175.663 176.300 -0.048 0.000 1.232 60 M CA -1.092 54.188 55.300 -0.034 0.000 0.877 60 M CB 1.735 34.317 32.600 -0.031 0.000 1.726 60 M HN 0.044 nan 8.290 nan 0.000 0.463 61 A N 1.452 124.254 122.820 -0.030 0.000 2.498 61 A HA 0.382 4.702 4.320 0.000 0.000 0.239 61 A C 1.161 178.726 177.584 -0.032 0.000 1.068 61 A CA 0.177 52.202 52.037 -0.021 0.000 0.766 61 A CB 0.022 19.020 19.000 -0.003 0.000 1.003 61 A HN 1.144 nan 8.150 nan 0.000 0.497 62 S N 1.194 116.878 115.700 -0.027 0.000 2.442 62 S HA -0.180 4.290 4.470 0.000 0.000 0.236 62 S C 1.355 175.985 174.600 0.049 0.000 1.007 62 S CA 1.255 59.454 58.200 -0.001 0.000 0.965 62 S CB -0.334 62.950 63.200 0.140 0.000 0.773 62 S HN 0.864 nan 8.310 nan 0.000 0.504 63 E N 1.828 122.050 120.200 0.037 0.000 2.338 63 E HA -0.116 4.234 4.350 0.000 0.000 0.197 63 E C 0.640 177.251 176.600 0.019 0.000 1.007 63 E CA 0.746 57.165 56.400 0.031 0.000 0.849 63 E CB -0.548 29.164 29.700 0.020 0.000 0.774 63 E HN 0.563 nan 8.360 nan 0.000 0.506 64 N N 0.238 118.945 118.700 0.010 0.000 2.235 64 N HA 0.104 4.844 4.740 0.000 0.000 0.209 64 N C 0.040 175.554 175.510 0.006 0.000 1.122 64 N CA -0.045 53.007 53.050 0.004 0.000 0.845 64 N CB 0.316 38.800 38.487 -0.004 0.000 1.004 64 N HN 0.140 nan 8.380 nan 0.000 0.499 65 M N 1.372 120.983 119.600 0.018 0.000 2.228 65 M HA 0.066 4.546 4.480 0.000 0.000 0.351 65 M C 0.701 177.014 176.300 0.020 0.000 1.233 65 M CA 0.442 55.759 55.300 0.029 0.000 1.129 65 M CB 0.474 33.118 32.600 0.075 0.000 1.604 65 M HN 0.060 nan 8.290 nan 0.000 0.457 66 T N -0.637 113.922 114.554 0.008 0.000 2.924 66 T HA 0.608 4.959 4.350 0.000 0.000 0.291 66 T C 1.159 175.831 174.700 -0.046 0.000 1.045 66 T CA -0.441 61.653 62.100 -0.010 0.000 1.015 66 T CB 1.619 70.484 68.868 -0.005 0.000 1.103 66 T HN 0.716 nan 8.240 nan 0.000 0.496 67 G N 0.599 109.364 108.800 -0.058 0.000 2.469 67 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 67 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 67 G C 0.976 175.796 174.900 -0.135 0.000 1.150 67 G CA 0.835 45.864 45.100 -0.120 0.000 0.763 67 G HN 0.785 nan 8.290 nan 0.000 0.561 68 D N -0.071 120.295 120.400 -0.057 0.000 2.178 68 D HA -0.052 4.588 4.640 0.000 0.000 0.202 68 D C 2.705 178.996 176.300 -0.016 0.000 0.974 68 D CA 0.491 54.472 54.000 -0.032 0.000 0.841 68 D CB -0.150 40.646 40.800 -0.006 0.000 0.953 68 D HN 0.256 nan 8.370 nan 0.000 0.478 69 V N 0.331 120.244 119.914 -0.002 0.000 2.407 69 V HA -0.143 3.977 4.120 0.000 0.000 0.245 69 V C 2.589 178.733 176.094 0.084 0.000 1.041 69 V CA 0.740 63.092 62.300 0.087 0.000 1.040 69 V CB -0.253 31.631 31.823 0.101 0.000 0.671 69 V HN 0.046 nan 8.190 nan 0.000 0.455 70 V N 0.070 119.929 119.914 -0.091 0.000 2.407 70 V HA -0.240 3.880 4.120 0.000 0.000 0.248 70 V C 2.419 178.293 176.094 -0.367 0.000 1.055 70 V CA 1.979 64.121 62.300 -0.263 0.000 1.049 70 V CB -0.620 30.906 31.823 -0.495 0.000 0.662 70 V HN 0.513 nan 8.190 nan 0.000 0.455 71 L N 0.313 121.322 121.223 -0.357 0.000 2.042 71 L HA -0.185 4.155 4.340 0.000 0.000 0.210 71 L C 2.342 179.225 176.870 0.021 0.000 1.076 71 L CA 2.013 56.762 54.840 -0.153 0.000 0.749 71 L CB -0.725 41.305 42.059 -0.047 0.000 0.893 71 L HN 0.217 nan 8.230 nan 0.000 0.432 72 K N -1.098 119.344 120.400 0.070 0.000 2.097 72 K HA -0.151 4.169 4.320 0.000 0.000 0.205 72 K C 1.973 178.671 176.600 0.163 0.000 1.050 72 K CA 1.376 57.767 56.287 0.172 0.000 0.938 72 K CB -0.360 32.299 32.500 0.266 0.000 0.718 72 K HN 0.242 nan 8.250 nan 0.000 0.442 73 L N 0.815 122.043 121.223 0.008 0.000 2.017 73 L HA -0.170 4.170 4.340 0.000 0.000 0.208 73 L C 2.296 179.077 176.870 -0.149 0.000 1.073 73 L CA 1.792 56.391 54.840 -0.401 0.000 0.745 73 L CB -0.931 40.812 42.059 -0.526 0.000 0.894 73 L HN 0.071 nan 8.230 nan 0.000 0.432 74 S N -1.115 114.582 115.700 -0.005 0.000 2.370 74 S HA -0.281 4.189 4.470 0.000 0.000 0.226 74 S C 1.942 176.584 174.600 0.069 0.000 1.033 74 S CA 1.800 60.061 58.200 0.102 0.000 1.011 74 S CB -0.263 63.115 63.200 0.297 0.000 0.852 74 S HN 0.699 nan 8.310 nan 0.000 0.457 75 Q N -0.114 119.731 119.800 0.075 0.000 2.084 75 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 75 Q C 2.420 178.450 176.000 0.049 0.000 0.978 75 Q CA 1.498 57.342 55.803 0.067 0.000 0.844 75 Q CB -0.239 28.547 28.738 0.079 0.000 0.898 75 Q HN 0.338 nan 8.270 nan 0.000 0.426 76 R N 0.776 121.303 120.500 0.045 0.000 2.092 76 R HA -0.089 4.251 4.340 0.000 0.000 0.231 76 R C 1.879 178.178 176.300 -0.001 0.000 1.119 76 R CA 1.141 57.266 56.100 0.040 0.000 0.970 76 R CB -0.568 29.777 30.300 0.076 0.000 0.864 76 R HN 0.105 nan 8.270 nan 0.000 0.440 77 V N 1.332 121.227 119.914 -0.032 0.000 2.358 77 V HA -0.188 3.932 4.120 0.000 0.000 0.246 77 V C 1.908 177.999 176.094 -0.005 0.000 1.047 77 V CA 1.911 64.190 62.300 -0.034 0.000 1.035 77 V CB -0.617 31.179 31.823 -0.045 0.000 0.658 77 V HN 0.389 nan 8.190 nan 0.000 0.452 78 N N 0.172 118.878 118.700 0.011 0.000 2.166 78 N HA -0.174 4.566 4.740 0.000 0.000 0.186 78 N C 1.846 177.363 175.510 0.013 0.000 1.019 78 N CA 1.446 54.505 53.050 0.015 0.000 0.856 78 N CB -0.084 38.417 38.487 0.023 0.000 0.993 78 N HN 0.626 nan 8.380 nan 0.000 0.426 79 E N 0.712 120.922 120.200 0.016 0.000 2.031 79 E HA -0.095 4.255 4.350 0.000 0.000 0.193 79 E C 2.169 178.775 176.600 0.010 0.000 0.994 79 E CA 0.705 57.115 56.400 0.016 0.000 0.800 79 E CB -0.113 29.601 29.700 0.024 0.000 0.752 79 E HN 0.262 nan 8.360 nan 0.000 0.447 80 L N 0.399 121.625 121.223 0.006 0.000 2.046 80 L HA -0.202 4.138 4.340 0.000 0.000 0.208 80 L C 2.248 179.117 176.870 -0.002 0.000 1.077 80 L CA 0.527 55.367 54.840 0.000 0.000 0.747 80 L CB -0.233 41.821 42.059 -0.008 0.000 0.896 80 L HN 0.167 nan 8.230 nan 0.000 0.432 81 L N -0.294 120.927 121.223 -0.002 0.000 2.362 81 L HA -0.086 4.254 4.340 0.000 0.000 0.219 81 L C 2.520 179.391 176.870 0.001 0.000 1.134 81 L CA 1.519 56.358 54.840 -0.001 0.000 0.807 81 L CB -1.196 40.864 42.059 0.001 0.000 0.927 81 L HN 0.153 nan 8.230 nan 0.000 0.447 82 A N -1.038 121.784 122.820 0.003 0.000 2.067 82 A HA -0.039 4.281 4.320 0.000 0.000 0.217 82 A C 1.427 179.013 177.584 0.003 0.000 1.156 82 A CA 0.145 52.184 52.037 0.003 0.000 0.683 82 A CB -0.282 18.721 19.000 0.005 0.000 0.808 82 A HN 0.260 nan 8.150 nan 0.000 0.455 83 R N 0.163 120.665 120.500 0.002 0.000 2.590 83 R HA 0.177 4.517 4.340 0.000 0.000 0.274 83 R C -0.106 176.194 176.300 0.001 0.000 1.061 83 R CA 0.126 56.227 56.100 0.002 0.000 1.081 83 R CB 0.307 30.608 30.300 0.002 0.000 0.984 83 R HN 0.229 nan 8.270 nan 0.000 0.448 84 D N 0.543 120.944 120.400 0.001 0.000 2.317 84 D HA -0.109 4.531 4.640 0.000 0.000 0.211 84 D C 0.524 176.824 176.300 -0.000 0.000 0.966 84 D CA 0.978 54.978 54.000 0.000 0.000 0.876 84 D CB 0.244 41.045 40.800 0.000 0.000 0.927 84 D HN 0.546 nan 8.370 nan 0.000 0.519 85 D N -0.149 120.251 120.400 -0.000 0.000 2.358 85 D HA -0.017 4.623 4.640 0.000 0.000 0.224 85 D C -0.309 175.990 176.300 -0.001 0.000 1.123 85 D CA -0.013 53.987 54.000 -0.001 0.000 0.833 85 D CB 0.197 40.997 40.800 -0.000 0.000 0.946 85 D HN -0.074 nan 8.370 nan 0.000 0.505 86 V N 1.340 121.253 119.914 -0.002 0.000 2.443 86 V HA 0.134 4.254 4.120 0.000 0.000 0.293 86 V C 0.243 176.335 176.094 -0.003 0.000 1.021 86 V CA -0.687 61.611 62.300 -0.004 0.000 0.848 86 V CB 2.094 33.914 31.823 -0.005 0.000 0.998 86 V HN -0.090 nan 8.190 nan 0.000 0.424 87 D N 3.202 123.600 120.400 -0.003 0.000 2.277 87 D HA 0.238 4.878 4.640 0.000 0.000 0.209 87 D C 0.846 177.146 176.300 -0.001 0.000 0.970 87 D CA 1.244 55.243 54.000 -0.001 0.000 0.874 87 D CB 1.299 42.099 40.800 0.000 0.000 0.982 87 D HN 0.714 nan 8.370 nan 0.000 0.504 88 G N -0.491 108.306 108.800 -0.005 0.000 2.623 88 G HA2 0.479 4.439 3.960 0.000 0.000 0.290 88 G HA3 0.479 4.439 3.960 0.000 0.000 0.290 88 G C -1.795 173.092 174.900 -0.021 0.000 1.437 88 G CA -0.432 44.664 45.100 -0.008 0.000 0.798 88 G HN -0.063 nan 8.290 nan 0.000 0.488 89 V N -0.216 119.679 119.914 -0.033 0.000 2.709 89 V HA 0.666 4.786 4.120 0.000 0.000 0.308 89 V C -0.486 175.554 176.094 -0.090 0.000 1.062 89 V CA -0.728 61.534 62.300 -0.063 0.000 0.901 89 V CB 1.810 33.585 31.823 -0.081 0.000 1.003 89 V HN 0.666 nan 8.190 nan 0.000 0.425 90 V N 5.651 125.503 119.914 -0.103 0.000 2.495 90 V HA 0.562 4.682 4.120 0.000 0.000 0.298 90 V C -0.417 175.562 176.094 -0.192 0.000 1.031 90 V CA -0.413 61.812 62.300 -0.125 0.000 0.871 90 V CB 1.887 33.666 31.823 -0.073 0.000 0.988 90 V HN 0.695 nan 8.190 nan 0.000 0.432 91 I N 4.164 124.547 120.570 -0.313 0.000 2.410 91 I HA 0.352 4.522 4.170 0.000 0.000 0.286 91 I C 0.413 176.398 176.117 -0.219 0.000 1.009 91 I CA -0.392 60.674 61.300 -0.390 0.000 1.111 91 I CB 2.208 39.673 38.000 -0.892 0.000 1.262 91 I HN 0.688 nan 8.210 nan 0.000 0.443 92 T N 2.282 116.786 114.554 -0.083 0.000 2.869 92 T HA 0.394 4.744 4.350 0.000 0.000 0.295 92 T C -0.402 174.366 174.700 0.113 0.000 0.987 92 T CA -0.334 61.776 62.100 0.016 0.000 1.109 92 T CB 1.334 70.207 68.868 0.009 0.000 0.932 92 T HN 0.554 nan 8.240 nan 0.000 0.518 93 H N 0.454 119.558 119.070 0.056 0.000 3.017 93 H HA 0.482 5.038 4.556 0.000 0.000 0.346 93 H C 0.058 175.444 175.328 0.097 0.000 1.286 93 H CA -0.378 55.736 56.048 0.109 0.000 1.120 93 H CB 1.781 31.686 29.762 0.238 0.000 1.860 93 H HN 1.008 nan 8.280 nan 0.000 0.542 94 G N 0.104 109.023 108.800 0.199 0.000 2.503 94 G HA2 0.213 4.173 3.960 0.000 0.000 0.257 94 G HA3 0.213 4.173 3.960 0.000 0.000 0.257 94 G C 1.117 176.233 174.900 0.360 0.000 1.214 94 G CA 0.275 45.500 45.100 0.209 0.000 0.839 94 G HN 0.662 nan 8.290 nan 0.000 0.559 95 T N -1.132 113.581 114.554 0.265 0.000 2.904 95 T HA -0.109 4.241 4.350 0.000 0.000 0.267 95 T C 1.536 176.428 174.700 0.320 0.000 1.059 95 T CA 1.591 63.900 62.100 0.347 0.000 1.137 95 T CB -0.172 68.928 68.868 0.387 0.000 0.879 95 T HN 0.343 nan 8.240 nan 0.000 0.467 96 D N 2.382 122.905 120.400 0.204 0.000 2.133 96 D HA -0.090 4.550 4.640 0.000 0.000 0.195 96 D C 2.037 178.416 176.300 0.132 0.000 0.997 96 D CA 2.189 56.269 54.000 0.133 0.000 0.840 96 D CB -0.493 40.360 40.800 0.089 0.000 0.947 96 D HN 0.738 nan 8.370 nan 0.000 0.452 97 T N -2.632 112.028 114.554 0.178 0.000 3.200 97 T HA 0.210 4.560 4.350 0.000 0.000 0.284 97 T C 1.390 176.111 174.700 0.035 0.000 1.009 97 T CA -0.230 61.944 62.100 0.124 0.000 0.907 97 T CB 0.185 69.132 68.868 0.131 0.000 1.120 97 T HN -0.071 nan 8.240 nan 0.000 0.534 98 V N 2.524 122.426 119.914 -0.021 0.000 2.594 98 V HA -0.161 3.959 4.120 0.000 0.000 0.253 98 V C 2.540 178.397 176.094 -0.394 0.000 1.069 98 V CA 2.552 64.594 62.300 -0.430 0.000 1.082 98 V CB -0.404 31.267 31.823 -0.252 0.000 0.680 98 V HN 0.819 nan 8.190 nan 0.000 0.469 99 E N -0.922 119.187 120.200 -0.152 0.000 2.208 99 E HA -0.253 4.097 4.350 0.000 0.000 0.193 99 E C 1.839 178.235 176.600 -0.339 0.000 0.988 99 E CA 1.490 57.774 56.400 -0.193 0.000 0.828 99 E CB -0.269 29.420 29.700 -0.019 0.000 0.763 99 E HN 0.744 nan 8.360 nan 0.000 0.478 100 E N 0.949 121.008 120.200 -0.236 0.000 2.051 100 E HA -0.041 4.309 4.350 0.000 0.000 0.189 100 E C 2.160 178.692 176.600 -0.113 0.000 0.979 100 E CA 1.129 57.435 56.400 -0.157 0.000 0.803 100 E CB 0.152 29.814 29.700 -0.063 0.000 0.761 100 E HN 0.148 nan 8.360 nan 0.000 0.451 101 S N 0.792 116.376 115.700 -0.194 0.000 2.368 101 S HA -0.111 4.359 4.470 0.000 0.000 0.224 101 S C 2.099 176.517 174.600 -0.304 0.000 1.029 101 S CA 0.877 58.979 58.200 -0.162 0.000 0.988 101 S CB -0.129 63.009 63.200 -0.103 0.000 0.838 101 S HN 0.348 nan 8.310 nan 0.000 0.462 102 A N 0.560 122.923 122.820 -0.762 0.000 1.902 102 A HA -0.121 4.199 4.320 0.000 0.000 0.217 102 A C 1.984 179.436 177.584 -0.221 0.000 1.181 102 A CA 1.469 52.945 52.037 -0.935 0.000 0.623 102 A CB -0.880 17.507 19.000 -1.022 0.000 0.818 102 A HN 0.546 nan 8.150 nan 0.000 0.443 103 Y N -1.048 119.088 120.300 -0.273 0.000 2.293 103 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 103 Y C 1.851 177.747 175.900 -0.007 0.000 1.137 103 Y CA 0.813 58.837 58.100 -0.127 0.000 1.202 103 Y CB -0.590 37.749 38.460 -0.201 0.000 0.990 103 Y HN 0.355 nan 8.280 nan 0.000 0.537 104 F N -0.336 119.508 119.950 -0.177 0.000 2.102 104 F HA -0.200 4.327 4.527 0.000 0.000 0.298 104 F C 1.818 177.532 175.800 -0.142 0.000 1.105 104 F CA 1.585 59.456 58.000 -0.214 0.000 1.239 104 F CB -0.519 38.406 39.000 -0.126 0.000 0.991 104 F HN 0.008 nan 8.300 nan 0.000 0.474 105 L N -0.312 121.048 121.223 0.228 0.000 2.201 105 L HA -0.176 4.164 4.340 0.000 0.000 0.212 105 L C 2.284 179.204 176.870 0.082 0.000 1.105 105 L CA 1.633 56.585 54.840 0.186 0.000 0.775 105 L CB -1.268 40.967 42.059 0.293 0.000 0.913 105 L HN 0.238 nan 8.230 nan 0.000 0.440 106 H N -0.560 118.487 119.070 -0.038 0.000 2.387 106 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 106 H C 1.893 177.181 175.328 -0.067 0.000 1.099 106 H CA 1.714 57.745 56.048 -0.029 0.000 1.315 106 H CB 0.077 29.852 29.762 0.022 0.000 1.380 106 H HN 0.266 nan 8.280 nan 0.000 0.513 107 L N -0.690 120.402 121.223 -0.218 0.000 2.529 107 L HA 0.076 4.416 4.340 0.000 0.000 0.223 107 L C 1.754 178.493 176.870 -0.218 0.000 1.113 107 L CA 1.090 55.764 54.840 -0.276 0.000 0.861 107 L CB 0.190 41.913 42.059 -0.559 0.000 1.012 107 L HN 0.439 nan 8.230 nan 0.000 0.461 108 T N -4.962 109.459 114.554 -0.222 0.000 3.003 108 T HA 0.212 4.563 4.350 0.000 0.000 0.261 108 T C 0.524 175.198 174.700 -0.043 0.000 1.003 108 T CA -0.153 61.858 62.100 -0.150 0.000 0.917 108 T CB 0.076 68.809 68.868 -0.224 0.000 1.084 108 T HN -0.121 nan 8.240 nan 0.000 0.522 109 V N 3.203 123.106 119.914 -0.018 0.000 2.488 109 V HA 0.303 4.423 4.120 0.000 0.000 0.277 109 V C 0.372 176.466 176.094 -0.001 0.000 1.046 109 V CA -0.468 61.838 62.300 0.010 0.000 0.986 109 V CB 0.875 32.718 31.823 0.033 0.000 0.989 109 V HN 0.280 nan 8.190 nan 0.000 0.475 110 K N 3.644 124.045 120.400 0.001 0.000 2.997 110 K HA 0.418 4.738 4.320 0.000 0.000 0.249 110 K C -0.124 176.476 176.600 -0.000 0.000 1.284 110 K CA 0.133 56.417 56.287 -0.005 0.000 1.245 110 K CB 0.768 33.263 32.500 -0.008 0.000 1.670 110 K HN 0.641 nan 8.250 nan 0.000 0.385 111 S N -0.048 115.655 115.700 0.006 0.000 2.552 111 S HA 0.237 4.707 4.470 0.000 0.000 0.272 111 S C -0.625 173.985 174.600 0.017 0.000 1.150 111 S CA -0.581 57.624 58.200 0.008 0.000 0.849 111 S CB 1.258 64.463 63.200 0.008 0.000 1.113 111 S HN 0.238 nan 8.310 nan 0.000 0.458 112 D N 1.559 121.968 120.400 0.014 0.000 2.350 112 D HA 0.155 4.795 4.640 0.000 0.000 0.213 112 D C -0.025 176.285 176.300 0.018 0.000 1.031 112 D CA 0.382 54.395 54.000 0.021 0.000 0.861 112 D CB 0.297 41.105 40.800 0.013 0.000 0.926 112 D HN 0.423 nan 8.370 nan 0.000 0.520 113 K N 1.698 122.107 120.400 0.014 0.000 2.355 113 K HA 0.173 4.494 4.320 0.000 0.000 0.270 113 K C -2.474 174.136 176.600 0.017 0.000 1.003 113 K CA -1.359 54.935 56.287 0.012 0.000 0.957 113 K CB 0.294 32.798 32.500 0.007 0.000 0.939 113 K HN -0.143 nan 8.250 nan 0.000 0.482 114 P HA -0.006 nan 4.420 nan 0.000 0.267 114 P C -1.061 176.253 177.300 0.023 0.000 1.209 114 P CA -0.069 63.049 63.100 0.029 0.000 0.763 114 P CB 0.557 32.279 31.700 0.036 0.000 0.816 115 V N 5.511 125.450 119.914 0.042 0.000 2.376 115 V HA 0.251 4.371 4.120 0.000 0.000 0.287 115 V C -0.052 176.087 176.094 0.076 0.000 1.015 115 V CA -0.524 61.798 62.300 0.037 0.000 0.834 115 V CB 1.920 33.790 31.823 0.077 0.000 1.001 115 V HN 0.204 nan 8.190 nan 0.000 0.428 116 V N 5.673 125.595 119.914 0.015 0.000 2.409 116 V HA 0.507 4.627 4.120 0.000 0.000 0.291 116 V C -0.508 175.581 176.094 -0.008 0.000 1.020 116 V CA -0.563 61.769 62.300 0.053 0.000 0.848 116 V CB 1.590 33.429 31.823 0.026 0.000 0.990 116 V HN 0.618 nan 8.190 nan 0.000 0.430 117 F N 3.748 123.670 119.950 -0.047 0.000 2.394 117 F HA 0.663 5.190 4.527 0.000 0.000 0.340 117 F C 0.237 175.988 175.800 -0.082 0.000 1.105 117 F CA -0.195 57.765 58.000 -0.067 0.000 1.124 117 F CB 1.789 40.721 39.000 -0.113 0.000 1.145 117 F HN 0.296 nan 8.300 nan 0.000 0.505 118 V N 2.785 122.744 119.914 0.075 0.000 2.925 118 V HA 0.945 5.066 4.120 0.000 0.000 0.311 118 V C -1.120 174.997 176.094 0.038 0.000 1.104 118 V CA -0.368 61.943 62.300 0.018 0.000 0.954 118 V CB 1.701 33.521 31.823 -0.005 0.000 1.022 118 V HN 0.998 nan 8.190 nan 0.000 0.427 119 A N 4.157 126.979 122.820 0.003 0.000 2.533 119 A HA 1.088 5.408 4.320 0.000 0.000 0.293 119 A C -0.872 176.737 177.584 0.042 0.000 1.228 119 A CA -0.254 51.809 52.037 0.043 0.000 0.689 119 A CB 1.703 20.735 19.000 0.054 0.000 1.303 119 A HN 2.280 nan 8.150 nan 0.000 0.444 120 A N -0.654 122.212 122.820 0.075 0.000 2.488 120 A HA 0.611 4.931 4.320 0.000 0.000 0.298 120 A C -0.103 177.540 177.584 0.098 0.000 1.044 120 A CA -0.420 51.662 52.037 0.074 0.000 0.693 120 A CB 1.034 20.064 19.000 0.051 0.000 1.272 120 A HN 0.682 nan 8.150 nan 0.000 0.402 121 M N 0.521 120.181 119.600 0.100 0.000 2.514 121 M HA 0.151 4.632 4.480 0.000 0.000 0.258 121 M C 0.588 176.925 176.300 0.062 0.000 1.119 121 M CA 1.065 56.422 55.300 0.096 0.000 1.111 121 M CB -0.579 32.082 32.600 0.101 0.000 1.390 121 M HN 0.686 nan 8.290 nan 0.000 0.475 122 R N 0.935 121.466 120.500 0.051 0.000 2.562 122 R HA 0.407 4.747 4.340 0.000 0.000 0.298 122 R C -2.341 173.978 176.300 0.032 0.000 0.961 122 R CA -1.687 54.435 56.100 0.036 0.000 0.881 122 R CB 1.337 31.655 30.300 0.029 0.000 1.159 122 R HN -0.037 nan 8.270 nan 0.000 0.450 123 P HA -0.046 nan 4.420 nan 0.000 0.269 123 P C 0.064 177.375 177.300 0.018 0.000 1.215 123 P CA 0.150 63.264 63.100 0.022 0.000 0.780 123 P CB 0.884 32.595 31.700 0.018 0.000 0.898 124 A N 2.816 125.646 122.820 0.016 0.000 2.076 124 A HA -0.169 4.151 4.320 0.000 0.000 0.220 124 A C 1.892 179.482 177.584 0.010 0.000 1.160 124 A CA 2.297 54.342 52.037 0.013 0.000 0.653 124 A CB -1.657 17.350 19.000 0.011 0.000 0.801 124 A HN 0.700 nan 8.150 nan 0.000 0.455 125 T N -3.037 111.523 114.554 0.010 0.000 3.081 125 T HA 0.525 4.875 4.350 0.000 0.000 0.255 125 T C 0.872 175.577 174.700 0.008 0.000 1.113 125 T CA 0.493 62.597 62.100 0.008 0.000 1.082 125 T CB -0.416 68.456 68.868 0.007 0.000 0.939 125 T HN 0.616 nan 8.240 nan 0.000 0.506 126 A N 1.390 124.216 122.820 0.010 0.000 2.406 126 A HA 0.580 4.901 4.320 0.000 0.000 0.243 126 A C 0.344 177.934 177.584 0.009 0.000 1.082 126 A CA -0.639 51.404 52.037 0.010 0.000 0.786 126 A CB -0.156 18.852 19.000 0.013 0.000 1.029 126 A HN 0.570 nan 8.150 nan 0.000 0.495 127 I N 0.888 121.463 120.570 0.008 0.000 2.496 127 I HA 0.099 4.269 4.170 0.000 0.000 0.285 127 I C 0.640 176.762 176.117 0.009 0.000 1.080 127 I CA 0.488 61.793 61.300 0.007 0.000 1.404 127 I CB 0.633 38.636 38.000 0.006 0.000 1.403 127 I HN 0.775 nan 8.210 nan 0.000 0.539 128 S N 3.713 119.418 115.700 0.008 0.000 3.706 128 S HA -0.168 4.302 4.470 0.000 0.000 0.363 128 S C 0.283 174.890 174.600 0.012 0.000 0.999 128 S CA 0.349 58.554 58.200 0.009 0.000 1.143 128 S CB -1.145 62.060 63.200 0.009 0.000 0.902 128 S HN 0.881 nan 8.310 nan 0.000 0.476 129 A N 1.422 124.249 122.820 0.012 0.000 2.477 129 A HA 0.395 4.715 4.320 0.000 0.000 0.246 129 A C 1.257 178.850 177.584 0.015 0.000 1.078 129 A CA 0.265 52.311 52.037 0.015 0.000 0.770 129 A CB 0.269 19.278 19.000 0.014 0.000 1.011 129 A HN 0.583 nan 8.150 nan 0.000 0.494 130 D N 2.440 122.852 120.400 0.021 0.000 2.354 130 D HA -0.012 4.629 4.640 0.000 0.000 0.209 130 D C 1.440 177.750 176.300 0.017 0.000 1.015 130 D CA 0.926 54.938 54.000 0.020 0.000 0.867 130 D CB -0.596 40.221 40.800 0.029 0.000 0.933 130 D HN 0.560 nan 8.370 nan 0.000 0.520 131 G N 2.164 110.976 108.800 0.019 0.000 2.491 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 131 G C -0.528 174.377 174.900 0.008 0.000 1.180 131 G CA 0.809 45.919 45.100 0.016 0.000 0.774 131 G HN 0.331 nan 8.290 nan 0.000 0.562 132 P HA -0.152 nan 4.420 nan 0.000 0.214 132 P C 2.031 179.331 177.300 -0.001 0.000 1.163 132 P CA 1.492 64.593 63.100 0.002 0.000 0.889 132 P CB -0.106 31.596 31.700 0.003 0.000 0.790 133 M N -0.764 118.836 119.600 -0.001 0.000 2.132 133 M HA -0.107 4.373 4.480 0.000 0.000 0.263 133 M C 1.481 177.776 176.300 -0.008 0.000 1.065 133 M CA 1.771 57.068 55.300 -0.005 0.000 1.122 133 M CB -1.104 31.494 32.600 -0.004 0.000 1.365 133 M HN -0.207 nan 8.290 nan 0.000 0.411 134 N N 0.292 118.988 118.700 -0.006 0.000 2.104 134 N HA -0.159 4.581 4.740 0.000 0.000 0.190 134 N C 1.668 177.170 175.510 -0.013 0.000 1.024 134 N CA 1.501 54.544 53.050 -0.011 0.000 0.853 134 N CB -0.757 37.726 38.487 -0.006 0.000 1.008 134 N HN 0.350 nan 8.380 nan 0.000 0.424 135 L N 0.733 121.951 121.223 -0.008 0.000 2.017 135 L HA -0.049 4.291 4.340 0.000 0.000 0.208 135 L C 1.850 178.712 176.870 -0.013 0.000 1.073 135 L CA 1.245 56.079 54.840 -0.010 0.000 0.745 135 L CB -0.719 41.337 42.059 -0.007 0.000 0.894 135 L HN -0.010 nan 8.230 nan 0.000 0.432 136 L N -0.257 120.959 121.223 -0.011 0.000 2.042 136 L HA -0.220 4.120 4.340 0.000 0.000 0.210 136 L C 2.525 179.385 176.870 -0.016 0.000 1.076 136 L CA 1.751 56.584 54.840 -0.013 0.000 0.749 136 L CB -0.931 41.121 42.059 -0.011 0.000 0.893 136 L HN 0.372 nan 8.230 nan 0.000 0.432 137 E N -0.959 119.230 120.200 -0.019 0.000 2.106 137 E HA -0.178 4.172 4.350 0.000 0.000 0.192 137 E C 2.286 178.872 176.600 -0.023 0.000 0.984 137 E CA 0.967 57.351 56.400 -0.026 0.000 0.806 137 E CB -0.215 29.466 29.700 -0.031 0.000 0.750 137 E HN 0.512 nan 8.360 nan 0.000 0.458 138 A N 0.928 123.737 122.820 -0.019 0.000 1.902 138 A HA -0.151 4.169 4.320 0.000 0.000 0.217 138 A C 2.481 180.058 177.584 -0.011 0.000 1.181 138 A CA 1.198 53.227 52.037 -0.014 0.000 0.623 138 A CB -0.615 18.375 19.000 -0.017 0.000 0.818 138 A HN 0.116 nan 8.150 nan 0.000 0.443 139 V N -0.016 119.890 119.914 -0.014 0.000 2.358 139 V HA -0.225 3.895 4.120 0.000 0.000 0.246 139 V C 2.631 178.720 176.094 -0.009 0.000 1.047 139 V CA 2.163 64.456 62.300 -0.012 0.000 1.035 139 V CB -0.814 31.001 31.823 -0.013 0.000 0.658 139 V HN 0.663 nan 8.190 nan 0.000 0.452 140 R N -0.061 120.431 120.500 -0.013 0.000 2.081 140 R HA -0.133 4.207 4.340 0.000 0.000 0.235 140 R C 2.212 178.508 176.300 -0.007 0.000 1.131 140 R CA 1.650 57.741 56.100 -0.015 0.000 0.960 140 R CB -0.269 30.015 30.300 -0.027 0.000 0.856 140 R HN 0.395 nan 8.270 nan 0.000 0.436 141 V N 0.990 120.901 119.914 -0.004 0.000 2.307 141 V HA -0.198 3.923 4.120 0.000 0.000 0.245 141 V C 2.467 178.591 176.094 0.050 0.000 1.045 141 V CA 1.921 64.235 62.300 0.023 0.000 1.024 141 V CB -0.667 31.172 31.823 0.027 0.000 0.651 141 V HN 0.542 nan 8.190 nan 0.000 0.449 142 A N 0.244 123.082 122.820 0.029 0.000 2.019 142 A HA -0.045 4.275 4.320 0.000 0.000 0.219 142 A C 2.226 179.823 177.584 0.022 0.000 1.164 142 A CA 1.747 53.799 52.037 0.025 0.000 0.644 142 A CB -0.803 18.200 19.000 0.005 0.000 0.805 142 A HN 0.566 nan 8.150 nan 0.000 0.449 143 G N -1.347 107.462 108.800 0.016 0.000 2.939 143 G HA2 0.076 4.037 3.960 0.000 0.000 0.210 143 G HA3 0.076 4.037 3.960 0.000 0.000 0.210 143 G C 0.276 175.186 174.900 0.018 0.000 1.160 143 G CA 0.281 45.388 45.100 0.012 0.000 0.770 143 G HN 0.452 nan 8.290 nan 0.000 0.543 144 D N 0.794 121.214 120.400 0.032 0.000 2.308 144 D HA 0.140 4.780 4.640 0.000 0.000 0.251 144 D C 1.234 177.566 176.300 0.053 0.000 1.127 144 D CA -0.395 53.630 54.000 0.042 0.000 0.876 144 D CB 1.477 42.312 40.800 0.058 0.000 1.176 144 D HN 0.060 nan 8.370 nan 0.000 0.446 145 K N 2.749 123.171 120.400 0.038 0.000 2.280 145 K HA -0.183 4.138 4.320 0.000 0.000 0.202 145 K C 1.624 178.245 176.600 0.035 0.000 1.047 145 K CA 1.250 57.555 56.287 0.029 0.000 0.942 145 K CB -0.314 32.197 32.500 0.018 0.000 0.739 145 K HN 0.441 nan 8.250 nan 0.000 0.457 146 Q N 0.601 120.442 119.800 0.070 0.000 2.291 146 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 146 Q C 1.388 177.387 176.000 -0.001 0.000 0.970 146 Q CA 1.225 57.072 55.803 0.073 0.000 0.876 146 Q CB -0.037 28.830 28.738 0.215 0.000 0.935 146 Q HN 0.393 nan 8.270 nan 0.000 0.455 147 S N 0.335 116.083 115.700 0.080 0.000 2.522 147 S HA 0.013 4.483 4.470 0.000 0.000 0.227 147 S C 0.545 175.127 174.600 -0.029 0.000 0.986 147 S CA 0.215 58.439 58.200 0.039 0.000 0.929 147 S CB 0.029 63.321 63.200 0.153 0.000 0.769 147 S HN 0.270 nan 8.310 nan 0.000 0.529 148 R N 0.581 121.067 120.500 -0.022 0.000 2.694 148 R HA 0.325 4.665 4.340 0.000 0.000 0.268 148 R C 1.344 177.627 176.300 -0.028 0.000 1.061 148 R CA 0.634 56.725 56.100 -0.015 0.000 1.133 148 R CB -0.075 30.222 30.300 -0.005 0.000 1.020 148 R HN 0.289 nan 8.270 nan 0.000 0.475 149 G N 1.562 110.365 108.800 0.006 0.000 2.203 149 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 149 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 149 G C 0.592 175.529 174.900 0.062 0.000 1.012 149 G CA 0.636 45.762 45.100 0.044 0.000 0.749 149 G HN 0.667 nan 8.290 nan 0.000 0.512 150 R N -0.201 120.288 120.500 -0.018 0.000 2.397 150 R HA 0.462 4.802 4.340 0.000 0.000 0.241 150 R C 1.482 177.643 176.300 -0.230 0.000 0.914 150 R CA 0.482 56.535 56.100 -0.078 0.000 1.071 150 R CB 0.485 30.705 30.300 -0.134 0.000 1.116 150 R HN 1.422 nan 8.270 nan 0.000 0.524 151 G N 0.671 109.285 108.800 -0.310 0.000 2.728 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.294 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.294 151 G C -0.473 174.419 174.900 -0.013 0.000 1.342 151 G CA -0.819 44.010 45.100 -0.452 0.000 0.866 151 G HN -0.012 nan 8.290 nan 0.000 0.534 152 V N 1.117 121.182 119.914 0.251 0.000 2.686 152 V HA 0.553 4.673 4.120 0.000 0.000 0.295 152 V C 1.065 177.224 176.094 0.108 0.000 1.055 152 V CA 0.613 63.039 62.300 0.211 0.000 1.050 152 V CB 1.128 33.116 31.823 0.276 0.000 0.984 152 V HN 0.691 nan 8.190 nan 0.000 0.482 153 M N 4.106 123.779 119.600 0.122 0.000 2.662 153 M HA 0.628 5.108 4.480 0.000 0.000 0.310 153 M C -1.246 175.112 176.300 0.098 0.000 1.204 153 M CA -0.825 54.527 55.300 0.088 0.000 0.891 153 M CB 2.463 35.126 32.600 0.105 0.000 1.732 153 M HN 0.285 nan 8.290 nan 0.000 0.467 154 V N 2.341 122.276 119.914 0.036 0.000 2.407 154 V HA 0.469 4.589 4.120 0.000 0.000 0.291 154 V C -0.750 175.322 176.094 -0.036 0.000 1.018 154 V CA -0.746 61.541 62.300 -0.022 0.000 0.842 154 V CB 1.842 33.573 31.823 -0.153 0.000 0.996 154 V HN 0.618 nan 8.190 nan 0.000 0.426 155 V N 6.730 126.622 119.914 -0.037 0.000 2.398 155 V HA 0.673 4.793 4.120 0.000 0.000 0.286 155 V C -0.258 175.787 176.094 -0.081 0.000 1.026 155 V CA -0.483 61.788 62.300 -0.048 0.000 0.868 155 V CB 1.611 33.422 31.823 -0.021 0.000 0.982 155 V HN 0.778 nan 8.190 nan 0.000 0.443 156 I N 3.949 124.468 120.570 -0.085 0.000 2.714 156 I HA 0.326 4.496 4.170 0.000 0.000 0.290 156 I C -0.204 175.886 176.117 -0.045 0.000 1.663 156 I CA -0.327 60.935 61.300 -0.063 0.000 1.011 156 I CB 1.795 39.738 38.000 -0.095 0.000 1.462 156 I HN 0.706 nan 8.210 nan 0.000 0.476 157 N N 4.766 123.453 118.700 -0.022 0.000 2.740 157 N HA -0.194 4.547 4.740 0.000 0.000 0.248 157 N C -0.010 175.455 175.510 -0.075 0.000 1.062 157 N CA 1.657 54.692 53.050 -0.024 0.000 0.704 157 N CB -0.760 37.736 38.487 0.014 0.000 0.968 157 N HN 0.863 nan 8.380 nan 0.000 0.547 158 D N -3.298 117.055 120.400 -0.079 0.000 2.978 158 D HA -0.222 4.418 4.640 0.000 0.000 0.205 158 D C -0.339 175.862 176.300 -0.165 0.000 1.093 158 D CA 1.265 55.207 54.000 -0.097 0.000 1.006 158 D CB -0.536 40.217 40.800 -0.078 0.000 1.116 158 D HN 0.539 nan 8.370 nan 0.000 0.419 159 R N 0.149 120.507 120.500 -0.236 0.000 2.787 159 R HA 0.745 5.085 4.340 0.000 0.000 0.271 159 R C 0.419 176.593 176.300 -0.210 0.000 0.993 159 R CA -0.720 55.139 56.100 -0.402 0.000 0.993 159 R CB 1.156 30.895 30.300 -0.935 0.000 1.155 159 R HN 0.070 nan 8.270 nan 0.000 0.486 160 I N 0.764 121.261 120.570 -0.122 0.000 2.411 160 I HA 0.392 4.562 4.170 0.000 0.000 0.284 160 I C 0.414 176.646 176.117 0.191 0.000 1.012 160 I CA -0.590 60.734 61.300 0.040 0.000 1.119 160 I CB 2.084 40.125 38.000 0.068 0.000 1.261 160 I HN 0.579 nan 8.210 nan 0.000 0.448 161 G N 3.034 111.953 108.800 0.198 0.000 2.432 161 G HA2 0.476 4.436 3.960 0.000 0.000 0.331 161 G HA3 0.476 4.436 3.960 0.000 0.000 0.331 161 G C -0.905 174.072 174.900 0.128 0.000 1.170 161 G CA -0.456 44.799 45.100 0.258 0.000 0.943 161 G HN 0.451 nan 8.290 nan 0.000 0.483 162 S N -0.049 115.709 115.700 0.097 0.000 2.537 162 S HA 0.445 4.915 4.470 0.000 0.000 0.275 162 S C 1.676 176.186 174.600 -0.150 0.000 1.272 162 S CA 0.225 58.394 58.200 -0.051 0.000 1.050 162 S CB 1.096 64.229 63.200 -0.111 0.000 0.961 162 S HN 1.140 nan 8.310 nan 0.000 0.496 163 A N 4.761 127.418 122.820 -0.271 0.000 1.986 163 A HA -0.127 4.193 4.320 0.000 0.000 0.220 163 A C 2.072 179.497 177.584 -0.265 0.000 1.171 163 A CA 1.949 53.828 52.037 -0.263 0.000 0.640 163 A CB -0.632 18.191 19.000 -0.296 0.000 0.811 163 A HN 0.859 nan 8.150 nan 0.000 0.451 164 R N -1.698 118.465 120.500 -0.563 0.000 2.115 164 R HA -0.090 4.251 4.340 0.000 0.000 0.230 164 R C 1.178 177.133 176.300 -0.574 0.000 1.111 164 R CA 1.793 57.514 56.100 -0.631 0.000 0.976 164 R CB -0.487 29.400 30.300 -0.689 0.000 0.870 164 R HN 0.576 nan 8.270 nan 0.000 0.445 165 Y N -1.456 118.704 120.300 -0.232 0.000 2.581 165 Y HA 0.337 4.887 4.550 0.000 0.000 0.271 165 Y C 0.482 176.289 175.900 -0.155 0.000 1.100 165 Y CA -1.452 56.510 58.100 -0.229 0.000 1.281 165 Y CB -0.252 38.123 38.460 -0.142 0.000 1.237 165 Y HN -0.094 nan 8.280 nan 0.000 0.514 166 I N 0.787 121.422 120.570 0.108 0.000 2.692 166 I HA 0.226 4.396 4.170 0.000 0.000 0.284 166 I C 0.462 176.717 176.117 0.229 0.000 1.159 166 I CA 0.799 62.202 61.300 0.173 0.000 1.423 166 I CB 0.613 38.734 38.000 0.202 0.000 1.380 166 I HN 0.110 nan 8.210 nan 0.000 0.580 167 T N 6.130 120.822 114.554 0.231 0.000 2.853 167 T HA 0.303 4.653 4.350 0.000 0.000 0.311 167 T C -1.039 173.626 174.700 -0.058 0.000 1.307 167 T CA -0.955 61.245 62.100 0.167 0.000 1.019 167 T CB 0.851 69.772 68.868 0.088 0.000 1.264 167 T HN 0.618 nan 8.240 nan 0.000 0.497 168 K N 2.175 122.410 120.400 -0.275 0.000 2.310 168 K HA 0.326 4.646 4.320 0.000 0.000 0.290 168 K C 1.307 177.718 176.600 -0.315 0.000 1.077 168 K CA 0.162 56.039 56.287 -0.684 0.000 0.922 168 K CB 0.393 32.527 32.500 -0.610 0.000 1.057 168 K HN 0.743 nan 8.250 nan 0.000 0.479 169 T N 0.469 114.860 114.554 -0.271 0.000 3.037 169 T HA 0.066 4.416 4.350 0.000 0.000 0.251 169 T C 0.514 175.145 174.700 -0.114 0.000 1.079 169 T CA -0.142 61.874 62.100 -0.140 0.000 1.067 169 T CB 0.077 68.890 68.868 -0.092 0.000 0.948 169 T HN 0.421 nan 8.240 nan 0.000 0.496 170 N N -0.050 118.566 118.700 -0.140 0.000 2.238 170 N HA 0.569 5.309 4.740 0.000 0.000 0.302 170 N C 0.928 176.381 175.510 -0.095 0.000 1.072 170 N CA 0.100 53.095 53.050 -0.091 0.000 0.792 170 N CB 2.216 40.665 38.487 -0.064 0.000 1.425 170 N HN 0.101 nan 8.380 nan 0.000 0.478 171 A N 1.883 124.666 122.820 -0.063 0.000 1.933 171 A HA -0.030 4.290 4.320 0.000 0.000 0.218 171 A C 1.117 178.681 177.584 -0.034 0.000 1.175 171 A CA 1.651 53.658 52.037 -0.049 0.000 0.628 171 A CB -0.009 18.969 19.000 -0.036 0.000 0.814 171 A HN 0.612 nan 8.150 nan 0.000 0.444 172 S N -1.385 114.300 115.700 -0.025 0.000 2.893 172 S HA 0.140 4.610 4.470 0.000 0.000 0.258 172 S C 0.347 174.948 174.600 0.002 0.000 1.034 172 S CA 0.174 58.370 58.200 -0.007 0.000 1.167 172 S CB 0.316 63.513 63.200 -0.004 0.000 1.137 172 S HN 0.745 nan 8.310 nan 0.000 0.650 173 T N -0.148 114.405 114.554 -0.003 0.000 2.934 173 T HA 0.602 4.952 4.350 0.000 0.000 0.283 173 T C 1.253 175.973 174.700 0.033 0.000 1.005 173 T CA -0.792 61.315 62.100 0.012 0.000 1.041 173 T CB 0.811 69.683 68.868 0.006 0.000 1.042 173 T HN 0.010 nan 8.240 nan 0.000 0.505 174 L N 0.677 121.926 121.223 0.044 0.000 2.083 174 L HA -0.015 4.325 4.340 0.000 0.000 0.209 174 L C 1.914 178.839 176.870 0.091 0.000 1.083 174 L CA 1.364 56.244 54.840 0.066 0.000 0.752 174 L CB -0.433 41.655 42.059 0.049 0.000 0.899 174 L HN 0.816 nan 8.230 nan 0.000 0.433 175 D N -1.785 118.657 120.400 0.071 0.000 2.434 175 D HA -0.082 4.558 4.640 0.000 0.000 0.232 175 D C 1.561 177.916 176.300 0.092 0.000 1.166 175 D CA 0.252 54.306 54.000 0.091 0.000 0.830 175 D CB 0.097 40.939 40.800 0.069 0.000 0.960 175 D HN 0.029 nan 8.370 nan 0.000 0.497 176 T N -0.493 114.096 114.554 0.058 0.000 2.788 176 T HA -0.107 4.243 4.350 0.000 0.000 0.268 176 T C 0.309 174.927 174.700 -0.136 0.000 1.044 176 T CA 0.543 62.599 62.100 -0.072 0.000 1.139 176 T CB -0.410 68.345 68.868 -0.188 0.000 0.867 176 T HN 0.084 nan 8.240 nan 0.000 0.454 177 F N 2.632 122.634 119.950 0.086 0.000 2.471 177 F HA 0.498 5.025 4.527 -0.000 0.000 0.365 177 F C 0.944 176.859 175.800 0.191 0.000 1.095 177 F CA -0.282 57.788 58.000 0.116 0.000 1.174 177 F CB 0.520 39.590 39.000 0.117 0.000 1.105 177 F HN -0.022 nan 8.300 nan 0.000 0.535 178 R N 1.755 122.384 120.500 0.214 0.000 2.764 178 R HA 0.812 5.152 4.340 0.000 0.000 0.270 178 R C -1.409 174.858 176.300 -0.054 0.000 1.014 178 R CA -1.341 54.801 56.100 0.070 0.000 0.904 178 R CB 1.965 32.275 30.300 0.018 0.000 1.236 178 R HN 0.496 nan 8.270 nan 0.000 0.466 179 A N 1.536 124.213 122.820 -0.238 0.000 2.893 179 A HA 0.264 4.584 4.320 0.000 0.000 0.333 179 A C 0.041 177.480 177.584 -0.242 0.000 1.152 179 A CA -0.713 51.207 52.037 -0.195 0.000 0.782 179 A CB 0.075 18.970 19.000 -0.174 0.000 1.108 179 A HN 0.765 nan 8.150 nan 0.000 0.469 180 N N 1.005 119.602 118.700 -0.172 0.000 2.049 180 N HA -0.202 4.538 4.740 0.000 0.000 0.198 180 N C 1.055 176.471 175.510 -0.156 0.000 1.030 180 N CA 1.945 54.907 53.050 -0.146 0.000 0.870 180 N CB 0.204 38.630 38.487 -0.101 0.000 1.045 180 N HN 0.718 nan 8.380 nan 0.000 0.434 181 E N 0.425 120.520 120.200 -0.175 0.000 2.250 181 E HA -0.030 4.320 4.350 0.000 0.000 0.192 181 E C 1.100 177.558 176.600 -0.237 0.000 0.986 181 E CA 0.530 56.822 56.400 -0.180 0.000 0.849 181 E CB 0.114 29.713 29.700 -0.169 0.000 0.797 181 E HN 0.461 nan 8.360 nan 0.000 0.482 182 E N -0.022 119.982 120.200 -0.326 0.000 2.460 182 E HA 0.225 4.575 4.350 0.000 0.000 0.200 182 E C 0.848 177.303 176.600 -0.241 0.000 1.011 182 E CA 0.482 56.639 56.400 -0.404 0.000 0.912 182 E CB 0.558 29.729 29.700 -0.881 0.000 0.953 182 E HN 0.216 nan 8.360 nan 0.000 0.494 183 G N 0.161 108.808 108.800 -0.256 0.000 2.750 183 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 183 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 183 G C -0.850 173.894 174.900 -0.260 0.000 1.367 183 G CA -0.459 44.482 45.100 -0.265 0.000 0.871 183 G HN 0.106 nan 8.290 nan 0.000 0.560 184 Y N -0.737 119.600 120.300 0.061 0.000 2.453 184 Y HA 0.602 5.152 4.550 0.000 0.000 0.326 184 Y C 1.800 177.770 175.900 0.116 0.000 1.186 184 Y CA -0.760 57.393 58.100 0.088 0.000 1.200 184 Y CB 1.171 39.674 38.460 0.071 0.000 1.247 184 Y HN 0.403 nan 8.280 nan 0.000 0.482 185 L N 0.896 122.316 121.223 0.327 0.000 2.156 185 L HA 0.125 4.465 4.340 0.000 0.000 0.208 185 L C 1.018 178.090 176.870 0.336 0.000 1.095 185 L CA 1.221 56.240 54.840 0.298 0.000 0.770 185 L CB -0.336 41.902 42.059 0.298 0.000 0.914 185 L HN 0.864 nan 8.230 nan 0.000 0.439 186 G N -1.192 107.758 108.800 0.251 0.000 2.488 186 G HA2 0.475 4.435 3.960 0.000 0.000 0.301 186 G HA3 0.475 4.435 3.960 0.000 0.000 0.301 186 G C -1.756 173.147 174.900 0.005 0.000 1.339 186 G CA 0.114 45.281 45.100 0.112 0.000 0.803 186 G HN -0.117 nan 8.290 nan 0.000 0.482 187 V N -2.533 117.362 119.914 -0.031 0.000 3.114 187 V HA 0.861 4.981 4.120 0.000 0.000 0.308 187 V C -0.856 175.237 176.094 -0.002 0.000 1.168 187 V CA -1.218 61.048 62.300 -0.056 0.000 1.015 187 V CB 1.898 33.688 31.823 -0.055 0.000 1.050 187 V HN 0.827 nan 8.190 nan 0.000 0.433 188 I N 3.996 124.553 120.570 -0.022 0.000 2.411 188 I HA 0.570 4.740 4.170 0.000 0.000 0.284 188 I C -1.091 175.052 176.117 0.043 0.000 1.012 188 I CA -0.362 60.943 61.300 0.008 0.000 1.119 188 I CB 1.556 39.528 38.000 -0.047 0.000 1.261 188 I HN 0.401 nan 8.210 nan 0.000 0.448 189 I N 4.586 125.241 120.570 0.141 0.000 2.533 189 I HA 0.360 4.530 4.170 0.000 0.000 0.290 189 I C 0.940 177.138 176.117 0.135 0.000 1.056 189 I CA -0.536 60.829 61.300 0.108 0.000 1.057 189 I CB 1.473 39.510 38.000 0.062 0.000 1.240 189 I HN 0.829 nan 8.210 nan 0.000 0.423 190 G N 6.008 114.846 108.800 0.064 0.000 2.305 190 G HA2 -0.317 3.643 3.960 0.000 0.000 0.287 190 G HA3 -0.317 3.643 3.960 0.000 0.000 0.287 190 G C 0.580 175.498 174.900 0.029 0.000 1.036 190 G CA 0.549 45.679 45.100 0.050 0.000 0.887 190 G HN 0.813 nan 8.290 nan 0.000 0.505 191 N N -2.013 116.694 118.700 0.011 0.000 2.741 191 N HA -0.198 4.542 4.740 0.000 0.000 0.251 191 N C 0.420 175.902 175.510 -0.046 0.000 1.112 191 N CA 2.028 55.068 53.050 -0.016 0.000 0.750 191 N CB -0.632 37.846 38.487 -0.015 0.000 1.119 191 N HN 1.130 nan 8.380 nan 0.000 0.561 192 R N 0.446 120.910 120.500 -0.060 0.000 2.686 192 R HA 0.619 4.959 4.340 0.000 0.000 0.286 192 R C -0.630 175.505 176.300 -0.274 0.000 0.969 192 R CA -0.598 55.385 56.100 -0.195 0.000 0.898 192 R CB 1.204 31.337 30.300 -0.277 0.000 1.183 192 R HN 0.064 nan 8.270 nan 0.000 0.456 193 I N 4.204 124.559 120.570 -0.359 0.000 2.331 193 I HA 0.234 4.404 4.170 0.000 0.000 0.292 193 I C -0.941 174.878 176.117 -0.497 0.000 0.998 193 I CA -0.686 60.395 61.300 -0.366 0.000 1.267 193 I CB 1.117 38.900 38.000 -0.362 0.000 1.386 193 I HN 0.610 nan 8.210 nan 0.000 0.476 194 Y N 5.925 126.089 120.300 -0.227 0.000 2.575 194 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 194 Y C -0.459 175.358 175.900 -0.139 0.000 0.979 194 Y CA -0.684 57.341 58.100 -0.126 0.000 1.286 194 Y CB 0.405 38.827 38.460 -0.064 0.000 1.093 194 Y HN 0.356 nan 8.280 nan 0.000 0.501 195 Y N 2.358 122.729 120.300 0.119 0.000 2.359 195 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 195 Y C 1.135 177.101 175.900 0.110 0.000 1.143 195 Y CA -0.054 58.105 58.100 0.099 0.000 1.318 195 Y CB 1.096 39.594 38.460 0.062 0.000 1.234 195 Y HN 0.639 nan 8.280 nan 0.000 0.522 196 Q N 1.133 121.113 119.800 0.300 0.000 2.511 196 Q HA 0.207 4.547 4.340 0.000 0.000 0.236 196 Q C -0.228 175.870 176.000 0.163 0.000 0.893 196 Q CA 0.234 56.155 55.803 0.197 0.000 0.947 196 Q CB 0.731 29.569 28.738 0.166 0.000 1.110 196 Q HN 0.574 nan 8.270 nan 0.000 0.591 197 N N 0.338 119.146 118.700 0.179 0.000 2.509 197 N HA 0.458 5.198 4.740 0.000 0.000 0.280 197 N C -1.225 174.353 175.510 0.115 0.000 1.306 197 N CA -0.505 52.625 53.050 0.133 0.000 0.782 197 N CB 1.982 40.548 38.487 0.133 0.000 1.493 197 N HN -0.072 nan 8.380 nan 0.000 0.498 198 R N 0.929 121.484 120.500 0.092 0.000 2.532 198 R HA 0.450 4.790 4.340 0.000 0.000 0.297 198 R C -0.033 176.337 176.300 0.116 0.000 0.984 198 R CA -0.690 55.455 56.100 0.074 0.000 0.884 198 R CB 1.886 32.213 30.300 0.044 0.000 1.182 198 R HN 0.616 nan 8.270 nan 0.000 0.442 199 I N -0.961 119.693 120.570 0.140 0.000 2.754 199 I HA 0.157 4.327 4.170 0.000 0.000 0.285 199 I C 0.055 176.269 176.117 0.162 0.000 1.166 199 I CA 0.116 61.528 61.300 0.186 0.000 1.417 199 I CB 0.701 38.775 38.000 0.123 0.000 1.382 199 I HN 0.456 nan 8.210 nan 0.000 0.588 200 D N 5.068 125.568 120.400 0.166 0.000 3.139 200 D HA 0.280 4.920 4.640 0.000 0.000 0.268 200 D C -0.676 175.681 176.300 0.095 0.000 1.322 200 D CA -0.083 53.982 54.000 0.109 0.000 0.940 200 D CB 0.154 41.009 40.800 0.091 0.000 1.050 200 D HN 0.412 nan 8.370 nan 0.000 0.503 201 K N 0.109 120.566 120.400 0.095 0.000 2.509 201 K HA 0.423 4.743 4.320 0.000 0.000 0.266 201 K C -0.251 176.334 176.600 -0.024 0.000 0.987 201 K CA -0.840 55.476 56.287 0.048 0.000 0.868 201 K CB 1.788 34.351 32.500 0.105 0.000 1.421 201 K HN 0.066 nan 8.250 nan 0.000 0.444 202 L N 2.007 123.105 121.223 -0.207 0.000 2.395 202 L HA 0.340 4.680 4.340 0.000 0.000 0.269 202 L C 0.131 176.894 176.870 -0.179 0.000 1.133 202 L CA -0.010 54.610 54.840 -0.367 0.000 0.812 202 L CB 0.277 41.941 42.059 -0.658 0.000 1.125 202 L HN 0.799 nan 8.230 nan 0.000 0.452 203 H N -1.526 117.461 119.070 -0.139 0.000 2.887 203 H HA 0.326 4.882 4.556 -0.000 0.000 0.290 203 H C 0.254 175.467 175.328 -0.192 0.000 1.429 203 H CA -0.499 55.405 56.048 -0.240 0.000 1.137 203 H CB 0.198 29.599 29.762 -0.602 0.000 1.824 203 H HN 0.667 nan 8.280 nan 0.000 0.520 204 T N -2.091 112.459 114.554 -0.007 0.000 8.188 204 T HA -0.414 3.936 4.350 0.000 0.000 0.253 204 T C 1.849 176.535 174.700 -0.024 0.000 1.618 204 T CA 4.107 66.214 62.100 0.011 0.000 1.500 204 T CB -2.498 66.433 68.868 0.104 0.000 1.763 204 T HN 1.596 nan 8.240 nan 0.000 0.450 205 T N -0.092 114.449 114.554 -0.021 0.000 2.996 205 T HA -0.027 4.323 4.350 0.000 0.000 0.271 205 T C 1.660 176.314 174.700 -0.076 0.000 1.126 205 T CA 1.530 63.604 62.100 -0.044 0.000 1.103 205 T CB -0.448 68.399 68.868 -0.034 0.000 0.870 205 T HN 0.789 nan 8.240 nan 0.000 0.528 206 R N 0.591 121.020 120.500 -0.119 0.000 2.613 206 R HA 0.363 4.703 4.340 0.000 0.000 0.361 206 R C 0.236 176.483 176.300 -0.089 0.000 1.072 206 R CA -0.181 55.843 56.100 -0.128 0.000 1.089 206 R CB 0.695 30.881 30.300 -0.189 0.000 1.343 206 R HN 0.272 nan 8.270 nan 0.000 0.571 207 S N 0.398 116.076 115.700 -0.037 0.000 2.554 207 S HA 0.138 4.608 4.470 0.000 0.000 0.278 207 S C 1.368 175.893 174.600 -0.125 0.000 1.242 207 S CA -0.745 57.487 58.200 0.054 0.000 1.051 207 S CB 1.535 64.786 63.200 0.085 0.000 0.986 207 S HN 0.152 nan 8.310 nan 0.000 0.502 208 V N 2.564 122.273 119.914 -0.342 0.000 3.306 208 V HA 0.392 4.512 4.120 0.000 0.000 0.264 208 V C 0.103 175.870 176.094 -0.545 0.000 1.149 208 V CA 0.221 62.249 62.300 -0.454 0.000 1.143 208 V CB -1.214 30.296 31.823 -0.521 0.000 0.767 208 V HN 0.632 nan 8.190 nan 0.000 0.476 209 F N 1.989 121.768 119.950 -0.284 0.000 2.412 209 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 209 F C 0.268 175.945 175.800 -0.204 0.000 1.102 209 F CA -0.705 57.118 58.000 -0.296 0.000 1.196 209 F CB 0.628 39.361 39.000 -0.445 0.000 1.144 209 F HN 0.044 nan 8.300 nan 0.000 0.541 210 D N 1.553 121.968 120.400 0.026 0.000 2.855 210 D HA 0.327 4.967 4.640 0.000 0.000 0.241 210 D C -0.054 176.257 176.300 0.018 0.000 1.277 210 D CA -0.425 53.575 54.000 0.001 0.000 0.918 210 D CB 1.965 42.759 40.800 -0.009 0.000 1.462 210 D HN 0.285 nan 8.370 nan 0.000 0.559 211 V N 1.419 121.348 119.914 0.025 0.000 3.483 211 V HA 0.440 4.560 4.120 0.000 0.000 0.301 211 V C 0.767 176.901 176.094 0.068 0.000 1.389 211 V CA -0.288 62.051 62.300 0.064 0.000 1.101 211 V CB -0.527 31.375 31.823 0.131 0.000 0.971 211 V HN 0.293 nan 8.190 nan 0.000 0.434 212 R N 1.758 122.286 120.500 0.048 0.000 2.401 212 R HA 0.492 4.832 4.340 0.000 0.000 0.299 212 R C 1.225 177.548 176.300 0.038 0.000 1.064 212 R CA 0.659 56.785 56.100 0.043 0.000 1.000 212 R CB 0.641 30.960 30.300 0.031 0.000 0.973 212 R HN 0.697 nan 8.270 nan 0.000 0.438 213 G N 2.177 111.000 108.800 0.039 0.000 2.142 213 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 213 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 213 G C -0.622 174.301 174.900 0.038 0.000 1.015 213 G CA -0.294 44.827 45.100 0.034 0.000 0.716 213 G HN 0.447 nan 8.290 nan 0.000 0.508 214 L N -0.544 120.708 121.223 0.048 0.000 2.401 214 L HA 0.864 5.204 4.340 0.000 0.000 0.266 214 L C 0.793 177.696 176.870 0.055 0.000 0.991 214 L CA 0.168 55.041 54.840 0.054 0.000 0.818 214 L CB 2.239 44.339 42.059 0.067 0.000 1.321 214 L HN 0.040 nan 8.230 nan 0.000 0.413 215 T N 0.270 114.853 114.554 0.048 0.000 3.087 215 T HA 0.289 4.639 4.350 0.000 0.000 0.283 215 T C -0.135 174.589 174.700 0.040 0.000 0.956 215 T CA 0.096 62.221 62.100 0.042 0.000 0.894 215 T CB 0.184 69.071 68.868 0.032 0.000 1.160 215 T HN 0.410 nan 8.240 nan 0.000 0.532 216 S N 0.730 116.458 115.700 0.046 0.000 2.537 216 S HA 0.769 5.239 4.470 0.000 0.000 0.270 216 S C -1.926 172.707 174.600 0.055 0.000 1.142 216 S CA -0.679 57.547 58.200 0.043 0.000 0.870 216 S CB 0.904 64.126 63.200 0.036 0.000 1.112 216 S HN 0.234 nan 8.310 nan 0.000 0.466 217 L N 3.195 124.451 121.223 0.055 0.000 2.342 217 L HA 0.591 4.931 4.340 0.000 0.000 0.271 217 L C -2.232 174.672 176.870 0.056 0.000 1.008 217 L CA -2.164 52.716 54.840 0.067 0.000 0.818 217 L CB 1.552 43.664 42.059 0.089 0.000 1.296 217 L HN 0.483 nan 8.230 nan 0.000 0.427 218 P HA 0.017 nan 4.420 nan 0.000 0.266 218 P C -0.942 176.391 177.300 0.055 0.000 1.195 218 P CA -0.262 62.871 63.100 0.055 0.000 0.768 218 P CB 0.434 32.169 31.700 0.058 0.000 0.838 219 K N 2.252 122.684 120.400 0.053 0.000 2.339 219 K HA 0.341 4.661 4.320 0.000 0.000 0.286 219 K C -1.194 175.439 176.600 0.055 0.000 1.050 219 K CA -0.317 56.001 56.287 0.052 0.000 0.956 219 K CB 0.244 32.776 32.500 0.053 0.000 0.990 219 K HN 0.168 nan 8.250 nan 0.000 0.475 220 V N 4.542 124.489 119.914 0.054 0.000 2.623 220 V HA 0.247 4.367 4.120 0.000 0.000 0.304 220 V C -0.873 175.250 176.094 0.048 0.000 1.054 220 V CA -0.999 61.335 62.300 0.057 0.000 0.882 220 V CB 1.918 33.785 31.823 0.073 0.000 1.002 220 V HN 0.847 nan 8.190 nan 0.000 0.424 221 D N 3.334 123.757 120.400 0.037 0.000 2.340 221 D HA 0.663 5.303 4.640 0.000 0.000 0.243 221 D C -0.604 175.711 176.300 0.026 0.000 0.988 221 D CA -0.289 53.724 54.000 0.022 0.000 0.959 221 D CB 2.737 43.536 40.800 -0.001 0.000 1.226 221 D HN 0.336 nan 8.370 nan 0.000 0.509 222 I N 1.351 121.936 120.570 0.025 0.000 2.406 222 I HA 0.320 4.490 4.170 0.000 0.000 0.290 222 I C -0.508 175.632 176.117 0.037 0.000 0.999 222 I CA -0.624 60.703 61.300 0.045 0.000 1.124 222 I CB 1.492 39.531 38.000 0.065 0.000 1.289 222 I HN 0.010 nan 8.210 nan 0.000 0.441 223 L N 5.857 127.109 121.223 0.048 0.000 2.329 223 L HA 0.465 4.805 4.340 0.000 0.000 0.279 223 L C -0.793 176.201 176.870 0.206 0.000 1.014 223 L CA -0.850 54.025 54.840 0.058 0.000 0.814 223 L CB 1.894 43.862 42.059 -0.152 0.000 1.257 223 L HN 0.433 nan 8.230 nan 0.000 0.424 224 Y N 0.819 121.182 120.300 0.105 0.000 2.316 224 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 224 Y C 0.589 176.663 175.900 0.290 0.000 1.267 224 Y CA -0.232 57.952 58.100 0.140 0.000 1.311 224 Y CB 1.807 40.343 38.460 0.127 0.000 1.267 224 Y HN 0.509 nan 8.280 nan 0.000 0.516 225 G N 3.377 112.109 108.800 -0.114 0.000 2.470 225 G HA2 0.552 4.512 3.960 0.000 0.000 0.320 225 G HA3 0.552 4.512 3.960 0.000 0.000 0.320 225 G C -2.175 172.829 174.900 0.173 0.000 1.245 225 G CA -0.446 44.682 45.100 0.047 0.000 0.935 225 G HN 0.691 nan 8.290 nan 0.000 0.476 226 Y N -1.619 118.717 120.300 0.059 0.000 2.779 226 Y HA 0.502 5.052 4.550 -0.000 0.000 0.340 226 Y C -0.363 175.580 175.900 0.072 0.000 1.252 226 Y CA -1.615 56.527 58.100 0.070 0.000 1.072 226 Y CB 0.506 39.056 38.460 0.150 0.000 1.343 226 Y HN 0.498 nan 8.280 nan 0.000 0.450 227 Q N 1.832 121.741 119.800 0.182 0.000 2.286 227 Q HA 0.127 4.467 4.340 0.000 0.000 0.290 227 Q C -0.661 175.364 176.000 0.042 0.000 1.049 227 Q CA 1.435 57.287 55.803 0.081 0.000 0.923 227 Q CB 0.046 28.850 28.738 0.110 0.000 1.183 227 Q HN 0.741 nan 8.270 nan 0.000 0.383 228 D N 0.943 121.316 120.400 -0.044 0.000 3.068 228 D HA -0.134 4.506 4.640 0.000 0.000 0.218 228 D C -0.742 175.443 176.300 -0.191 0.000 1.145 228 D CA 1.114 55.087 54.000 -0.047 0.000 0.896 228 D CB -0.960 39.879 40.800 0.065 0.000 1.105 228 D HN 0.742 nan 8.370 nan 0.000 0.423 229 D N 0.741 120.855 120.400 -0.475 0.000 2.488 229 D HA 0.162 4.802 4.640 0.000 0.000 0.238 229 D C -2.111 174.042 176.300 -0.246 0.000 1.138 229 D CA -0.819 52.783 54.000 -0.664 0.000 0.873 229 D CB 0.382 40.775 40.800 -0.678 0.000 1.183 229 D HN 0.112 nan 8.370 nan 0.000 0.458 230 P HA 0.102 nan 4.420 nan 0.000 0.280 230 P C 0.272 177.500 177.300 -0.119 0.000 1.244 230 P CA -0.358 62.644 63.100 -0.164 0.000 0.784 230 P CB 1.497 32.952 31.700 -0.408 0.000 0.913 231 E N 3.087 123.275 120.200 -0.019 0.000 2.216 231 E HA -0.195 4.155 4.350 0.000 0.000 0.192 231 E C 1.394 178.074 176.600 0.133 0.000 0.988 231 E CA 0.705 57.124 56.400 0.033 0.000 0.834 231 E CB -0.472 29.219 29.700 -0.015 0.000 0.772 231 E HN 0.539 nan 8.360 nan 0.000 0.479 232 Y N -0.003 120.370 120.300 0.121 0.000 2.333 232 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 232 Y C 1.725 177.697 175.900 0.120 0.000 1.144 232 Y CA 0.726 58.890 58.100 0.107 0.000 1.228 232 Y CB -0.562 37.941 38.460 0.072 0.000 0.985 232 Y HN -0.015 nan 8.280 nan 0.000 0.542 233 L N -0.961 120.092 121.223 -0.284 0.000 2.201 233 L HA -0.184 4.157 4.340 0.000 0.000 0.212 233 L C 1.981 178.812 176.870 -0.065 0.000 1.105 233 L CA 1.266 56.000 54.840 -0.175 0.000 0.775 233 L CB -0.591 41.276 42.059 -0.320 0.000 0.913 233 L HN 0.246 nan 8.230 nan 0.000 0.440 234 Y N -0.052 120.222 120.300 -0.042 0.000 2.220 234 Y HA -0.222 4.328 4.550 0.000 0.000 0.291 234 Y C 2.507 178.428 175.900 0.035 0.000 1.129 234 Y CA 1.088 59.183 58.100 -0.008 0.000 1.161 234 Y CB -0.355 38.085 38.460 -0.034 0.000 0.997 234 Y HN 0.194 nan 8.280 nan 0.000 0.522 235 D N -0.152 120.381 120.400 0.223 0.000 2.123 235 D HA -0.203 4.437 4.640 0.000 0.000 0.196 235 D C 2.267 178.666 176.300 0.164 0.000 0.992 235 D CA 1.521 55.624 54.000 0.172 0.000 0.833 235 D CB -0.398 40.504 40.800 0.171 0.000 0.954 235 D HN 0.359 nan 8.370 nan 0.000 0.455 236 A N 1.236 124.158 122.820 0.170 0.000 1.902 236 A HA -0.058 4.262 4.320 0.000 0.000 0.217 236 A C 2.356 180.032 177.584 0.153 0.000 1.181 236 A CA 2.242 54.380 52.037 0.168 0.000 0.623 236 A CB -0.648 18.419 19.000 0.112 0.000 0.818 236 A HN 0.248 nan 8.150 nan 0.000 0.443 237 A N 0.071 122.937 122.820 0.076 0.000 1.877 237 A HA -0.089 4.231 4.320 0.000 0.000 0.216 237 A C 2.133 179.785 177.584 0.114 0.000 1.186 237 A CA 1.540 53.612 52.037 0.058 0.000 0.620 237 A CB -0.645 18.349 19.000 -0.009 0.000 0.822 237 A HN 0.498 nan 8.150 nan 0.000 0.443 238 I N -0.341 120.298 120.570 0.114 0.000 2.163 238 I HA -0.327 3.843 4.170 0.000 0.000 0.243 238 I C 2.659 178.839 176.117 0.104 0.000 1.085 238 I CA 1.645 63.008 61.300 0.104 0.000 1.347 238 I CB -0.556 37.504 38.000 0.099 0.000 1.044 238 I HN 0.454 nan 8.210 nan 0.000 0.408 239 Q N -0.335 119.543 119.800 0.129 0.000 2.364 239 Q HA -0.191 4.149 4.340 0.000 0.000 0.207 239 Q C 1.264 177.282 176.000 0.029 0.000 0.970 239 Q CA 1.076 56.930 55.803 0.085 0.000 0.888 239 Q CB -0.154 28.643 28.738 0.098 0.000 0.951 239 Q HN 0.619 nan 8.270 nan 0.000 0.469 240 H N -0.996 118.095 119.070 0.035 0.000 2.524 240 H HA 0.188 4.744 4.556 0.000 0.000 0.280 240 H C 0.809 176.154 175.328 0.028 0.000 1.018 240 H CA 0.600 56.666 56.048 0.030 0.000 1.165 240 H CB 0.567 30.347 29.762 0.030 0.000 1.411 240 H HN 0.394 nan 8.280 nan 0.000 0.569 241 G N 0.668 109.525 108.800 0.095 0.000 2.137 241 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 241 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 241 G C 0.363 175.305 174.900 0.070 0.000 1.002 241 G CA 0.217 45.356 45.100 0.066 0.000 0.702 241 G HN 0.456 nan 8.290 nan 0.000 0.515 242 V N -2.586 117.375 119.914 0.079 0.000 2.843 242 V HA 0.604 4.724 4.120 0.000 0.000 0.305 242 V C 1.324 177.453 176.094 0.058 0.000 1.065 242 V CA 0.163 62.503 62.300 0.066 0.000 1.116 242 V CB 1.313 33.172 31.823 0.059 0.000 0.968 242 V HN 0.069 nan 8.190 nan 0.000 0.487 243 K N 2.288 122.722 120.400 0.056 0.000 2.334 243 K HA 0.357 4.677 4.320 0.000 0.000 0.195 243 K C 0.614 177.248 176.600 0.057 0.000 1.045 243 K CA 1.006 57.326 56.287 0.055 0.000 1.004 243 K CB 0.935 33.468 32.500 0.056 0.000 0.837 243 K HN 1.020 nan 8.250 nan 0.000 0.510 244 G N 0.528 109.364 108.800 0.059 0.000 2.704 244 G HA2 0.632 4.593 3.960 0.000 0.000 0.293 244 G HA3 0.632 4.593 3.960 0.000 0.000 0.293 244 G C -1.451 173.483 174.900 0.057 0.000 1.421 244 G CA -0.620 44.516 45.100 0.060 0.000 0.870 244 G HN -0.024 nan 8.290 nan 0.000 0.492 245 I N 0.850 121.454 120.570 0.057 0.000 2.499 245 I HA 0.358 4.528 4.170 0.000 0.000 0.288 245 I C -0.558 175.602 176.117 0.072 0.000 1.048 245 I CA -1.058 60.273 61.300 0.052 0.000 1.062 245 I CB 2.420 40.446 38.000 0.043 0.000 1.238 245 I HN 0.143 nan 8.210 nan 0.000 0.426 246 V N 6.276 126.238 119.914 0.080 0.000 2.394 246 V HA 0.224 4.344 4.120 0.000 0.000 0.282 246 V C -0.879 175.302 176.094 0.144 0.000 1.031 246 V CA -0.597 61.764 62.300 0.102 0.000 0.881 246 V CB 1.458 33.342 31.823 0.100 0.000 0.982 246 V HN 0.484 nan 8.190 nan 0.000 0.451 247 Y N 4.753 125.061 120.300 0.013 0.000 2.369 247 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 247 Y C 0.389 176.288 175.900 -0.003 0.000 0.961 247 Y CA -1.372 56.736 58.100 0.013 0.000 1.186 247 Y CB 1.152 39.635 38.460 0.039 0.000 1.139 247 Y HN 0.658 nan 8.280 nan 0.000 0.494 248 A N 6.005 128.612 122.820 -0.355 0.000 3.004 248 A HA 0.514 4.834 4.320 0.000 0.000 0.286 248 A C 0.789 177.840 177.584 -0.889 0.000 1.632 248 A CA 0.162 51.936 52.037 -0.439 0.000 1.339 248 A CB -1.185 17.701 19.000 -0.189 0.000 1.136 248 A HN 0.989 nan 8.150 nan 0.000 0.577 249 G N 0.978 109.076 108.800 -1.171 0.000 2.599 249 G HA2 0.459 4.419 3.960 0.000 0.000 0.264 249 G HA3 0.459 4.419 3.960 0.000 0.000 0.264 249 G C 0.245 174.856 174.900 -0.481 0.000 1.200 249 G CA -0.779 43.631 45.100 -1.149 0.000 0.896 249 G HN 0.621 nan 8.290 nan 0.000 0.536 250 M N 1.141 120.586 119.600 -0.258 0.000 2.217 250 M HA 0.360 4.840 4.480 0.000 0.000 0.354 250 M C 1.378 177.627 176.300 -0.084 0.000 1.225 250 M CA 0.917 56.137 55.300 -0.134 0.000 1.137 250 M CB 0.578 33.153 32.600 -0.041 0.000 1.576 250 M HN 1.046 nan 8.290 nan 0.000 0.461 251 G N 2.246 111.002 108.800 -0.072 0.000 2.634 251 G HA2 -0.298 3.662 3.960 0.000 0.000 0.309 251 G HA3 -0.298 3.662 3.960 0.000 0.000 0.309 251 G C 0.165 175.037 174.900 -0.046 0.000 1.265 251 G CA 0.138 45.211 45.100 -0.045 0.000 0.998 251 G HN 1.121 nan 8.290 nan 0.000 0.551 252 A N 0.754 123.562 122.820 -0.020 0.000 3.118 252 A HA 0.651 4.971 4.320 0.000 0.000 0.256 252 A C 1.838 179.427 177.584 0.009 0.000 1.667 252 A CA 1.317 53.349 52.037 -0.009 0.000 1.338 252 A CB -1.203 17.799 19.000 0.002 0.000 1.127 252 A HN 2.809 nan 8.150 nan 0.000 0.634 253 G N 0.415 109.211 108.800 -0.006 0.000 2.221 253 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 253 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 253 G C 0.347 175.347 174.900 0.166 0.000 1.041 253 G CA 0.410 45.549 45.100 0.066 0.000 0.807 253 G HN 0.777 nan 8.290 nan 0.000 0.502 254 S N -1.267 114.501 115.700 0.113 0.000 2.572 254 S HA 0.532 5.002 4.470 0.000 0.000 0.279 254 S C 0.534 175.251 174.600 0.195 0.000 1.341 254 S CA -0.028 58.237 58.200 0.108 0.000 1.043 254 S CB 2.031 65.261 63.200 0.051 0.000 0.887 254 S HN 0.818 nan 8.310 nan 0.000 0.516 255 V N 2.459 122.422 119.914 0.081 0.000 2.656 255 V HA 0.499 4.620 4.120 0.000 0.000 0.307 255 V C 0.332 176.400 176.094 -0.044 0.000 1.051 255 V CA -0.962 61.334 62.300 -0.007 0.000 0.893 255 V CB 1.856 33.581 31.823 -0.164 0.000 0.999 255 V HN 0.995 nan 8.190 nan 0.000 0.426 256 S N 2.842 118.506 115.700 -0.060 0.000 2.634 256 S HA 0.310 4.780 4.470 0.000 0.000 0.261 256 S C 1.417 175.955 174.600 -0.105 0.000 1.271 256 S CA 0.042 58.201 58.200 -0.069 0.000 0.985 256 S CB 1.423 64.581 63.200 -0.070 0.000 0.968 256 S HN 1.255 nan 8.310 nan 0.000 0.568 257 V N -0.613 119.249 119.914 -0.087 0.000 2.490 257 V HA -0.127 3.994 4.120 0.000 0.000 0.250 257 V C 2.433 178.450 176.094 -0.127 0.000 1.061 257 V CA 1.575 63.818 62.300 -0.094 0.000 1.064 257 V CB -1.301 30.483 31.823 -0.066 0.000 0.670 257 V HN 0.836 nan 8.190 nan 0.000 0.461 258 R N 1.238 121.661 120.500 -0.128 0.000 2.090 258 R HA 0.075 4.415 4.340 0.000 0.000 0.228 258 R C 2.549 178.688 176.300 -0.268 0.000 1.110 258 R CA 1.337 57.347 56.100 -0.151 0.000 0.973 258 R CB -0.802 29.434 30.300 -0.107 0.000 0.869 258 R HN 0.618 nan 8.270 nan 0.000 0.440 259 G N 1.004 109.631 108.800 -0.288 0.000 2.403 259 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 259 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 259 G C 1.443 176.015 174.900 -0.548 0.000 1.154 259 G CA 0.286 45.100 45.100 -0.478 0.000 0.784 259 G HN 0.122 nan 8.290 nan 0.000 0.538 260 I N 1.292 121.657 120.570 -0.341 0.000 2.252 260 I HA -0.161 4.009 4.170 0.000 0.000 0.245 260 I C 3.283 179.237 176.117 -0.272 0.000 1.102 260 I CA 0.940 62.077 61.300 -0.271 0.000 1.385 260 I CB -0.205 37.692 38.000 -0.172 0.000 1.064 260 I HN 0.245 nan 8.210 nan 0.000 0.414 261 A N 0.956 123.623 122.820 -0.254 0.000 1.902 261 A HA -0.140 4.180 4.320 0.000 0.000 0.217 261 A C 2.424 179.845 177.584 -0.273 0.000 1.181 261 A CA 1.953 53.865 52.037 -0.207 0.000 0.623 261 A CB -1.390 17.517 19.000 -0.155 0.000 0.818 261 A HN 0.465 nan 8.150 nan 0.000 0.443 262 G N -0.898 107.609 108.800 -0.489 0.000 2.408 262 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 262 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 262 G C 1.620 176.212 174.900 -0.514 0.000 1.150 262 G CA 1.087 45.790 45.100 -0.661 0.000 0.776 262 G HN 0.472 nan 8.290 nan 0.000 0.542 263 M N -0.364 118.920 119.600 -0.527 0.000 2.200 263 M HA 0.067 4.547 4.480 0.000 0.000 0.265 263 M C 2.732 178.959 176.300 -0.121 0.000 1.066 263 M CA 0.760 55.926 55.300 -0.223 0.000 1.127 263 M CB -0.180 32.286 32.600 -0.222 0.000 1.379 263 M HN 0.088 nan 8.290 nan 0.000 0.420 264 R N 0.660 121.075 120.500 -0.141 0.000 2.081 264 R HA -0.113 4.227 4.340 0.000 0.000 0.235 264 R C 2.089 178.357 176.300 -0.052 0.000 1.131 264 R CA 1.389 57.438 56.100 -0.085 0.000 0.960 264 R CB -0.236 30.012 30.300 -0.087 0.000 0.856 264 R HN 0.402 nan 8.270 nan 0.000 0.436 265 K N 0.008 120.375 120.400 -0.055 0.000 2.103 265 K HA -0.118 4.203 4.320 0.000 0.000 0.207 265 K C 2.099 178.706 176.600 0.011 0.000 1.048 265 K CA 1.462 57.740 56.287 -0.016 0.000 0.930 265 K CB -0.135 32.363 32.500 -0.004 0.000 0.716 265 K HN 0.137 nan 8.250 nan 0.000 0.444 266 A N 1.464 124.298 122.820 0.023 0.000 1.898 266 A HA -0.109 4.212 4.320 0.000 0.000 0.216 266 A C 2.125 179.726 177.584 0.028 0.000 1.181 266 A CA 1.136 53.203 52.037 0.051 0.000 0.620 266 A CB -0.604 18.451 19.000 0.092 0.000 0.819 266 A HN 0.144 nan 8.150 nan 0.000 0.442 267 L N -0.501 120.727 121.223 0.008 0.000 2.083 267 L HA -0.213 4.127 4.340 0.000 0.000 0.209 267 L C 2.509 179.381 176.870 0.004 0.000 1.083 267 L CA 1.610 56.451 54.840 0.002 0.000 0.752 267 L CB -0.709 41.342 42.059 -0.013 0.000 0.899 267 L HN 0.494 nan 8.230 nan 0.000 0.433 268 E N 0.154 120.354 120.200 0.001 0.000 2.153 268 E HA -0.205 4.145 4.350 0.000 0.000 0.194 268 E C 1.577 178.183 176.600 0.010 0.000 0.988 268 E CA 0.853 57.255 56.400 0.003 0.000 0.811 268 E CB 0.031 29.730 29.700 -0.000 0.000 0.746 268 E HN 0.206 nan 8.360 nan 0.000 0.466 269 K N -0.506 119.904 120.400 0.017 0.000 2.458 269 K HA 0.084 4.404 4.320 0.000 0.000 0.194 269 K C 0.781 177.396 176.600 0.024 0.000 1.024 269 K CA 0.571 56.871 56.287 0.023 0.000 1.108 269 K CB 0.450 32.969 32.500 0.031 0.000 0.846 269 K HN 0.241 nan 8.250 nan 0.000 0.518 270 G N -0.094 108.719 108.800 0.021 0.000 2.143 270 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 270 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 270 G C -0.038 174.879 174.900 0.029 0.000 0.981 270 G CA 0.211 45.325 45.100 0.023 0.000 0.665 270 G HN 0.122 nan 8.290 nan 0.000 0.528 271 V N 0.843 120.777 119.914 0.034 0.000 2.498 271 V HA 0.468 4.588 4.120 0.000 0.000 0.279 271 V C 1.030 177.146 176.094 0.036 0.000 1.048 271 V CA -0.653 61.672 62.300 0.041 0.000 0.967 271 V CB 1.801 33.655 31.823 0.053 0.000 0.988 271 V HN 0.214 nan 8.190 nan 0.000 0.473 272 V N 6.075 126.012 119.914 0.038 0.000 2.432 272 V HA 0.231 4.351 4.120 0.000 0.000 0.271 272 V C 0.120 176.231 176.094 0.027 0.000 1.046 272 V CA -0.236 62.081 62.300 0.028 0.000 0.945 272 V CB 1.459 33.302 31.823 0.034 0.000 0.992 272 V HN 0.619 nan 8.190 nan 0.000 0.471 273 V N 6.799 126.722 119.914 0.014 0.000 2.394 273 V HA 0.482 4.602 4.120 0.000 0.000 0.282 273 V C -0.018 176.066 176.094 -0.016 0.000 1.031 273 V CA -0.495 61.817 62.300 0.021 0.000 0.881 273 V CB 1.464 33.301 31.823 0.024 0.000 0.982 273 V HN 0.867 nan 8.190 nan 0.000 0.451 274 M N 6.319 125.913 119.600 -0.010 0.000 2.125 274 M HA 0.510 4.990 4.480 0.000 0.000 0.321 274 M C -0.500 175.807 176.300 0.011 0.000 0.983 274 M CA -0.323 54.925 55.300 -0.086 0.000 0.934 274 M CB 1.219 33.716 32.600 -0.171 0.000 1.542 274 M HN 0.513 nan 8.290 nan 0.000 0.424 275 R N 2.969 123.479 120.500 0.016 0.000 2.202 275 R HA 0.530 4.870 4.340 0.000 0.000 0.334 275 R C -0.312 176.013 176.300 0.041 0.000 1.036 275 R CA -0.310 55.866 56.100 0.126 0.000 0.878 275 R CB 1.215 31.608 30.300 0.154 0.000 1.067 275 R HN 0.853 nan 8.270 nan 0.000 0.457 276 S N 1.116 116.824 115.700 0.015 0.000 2.788 276 S HA 0.508 4.978 4.470 0.000 0.000 0.291 276 S C -0.560 173.975 174.600 -0.109 0.000 1.061 276 S CA -0.442 57.743 58.200 -0.025 0.000 0.923 276 S CB 1.882 65.084 63.200 0.003 0.000 1.339 276 S HN 0.505 nan 8.310 nan 0.000 0.591 277 T N -0.310 114.178 114.554 -0.111 0.000 2.909 277 T HA 0.452 4.802 4.350 0.000 0.000 0.299 277 T C 0.416 175.019 174.700 -0.163 0.000 1.073 277 T CA -0.638 61.367 62.100 -0.158 0.000 0.999 277 T CB 1.278 70.091 68.868 -0.092 0.000 1.098 277 T HN 0.701 nan 8.240 nan 0.000 0.477 278 R N 1.486 121.846 120.500 -0.233 0.000 2.300 278 R HA 0.097 4.438 4.340 0.000 0.000 0.199 278 R C 1.668 177.920 176.300 -0.080 0.000 0.920 278 R CA 1.167 57.149 56.100 -0.197 0.000 1.046 278 R CB -0.755 29.270 30.300 -0.458 0.000 0.984 278 R HN 0.664 nan 8.270 nan 0.000 0.493 279 T N -2.769 111.737 114.554 -0.080 0.000 2.788 279 T HA 0.051 4.401 4.350 0.000 0.000 0.268 279 T C 1.735 176.418 174.700 -0.030 0.000 1.044 279 T CA 1.401 63.474 62.100 -0.046 0.000 1.139 279 T CB -0.176 68.664 68.868 -0.047 0.000 0.867 279 T HN 0.516 nan 8.240 nan 0.000 0.454 280 G N 1.059 109.840 108.800 -0.032 0.000 2.316 280 G HA2 -0.138 3.822 3.960 0.000 0.000 0.203 280 G HA3 -0.138 3.822 3.960 0.000 0.000 0.203 280 G C -0.051 174.824 174.900 -0.042 0.000 0.999 280 G CA -0.034 45.049 45.100 -0.028 0.000 0.649 280 G HN 0.727 nan 8.290 nan 0.000 0.489 281 N N -0.051 118.621 118.700 -0.046 0.000 2.708 281 N HA 0.590 5.330 4.740 0.000 0.000 0.257 281 N C 0.060 175.542 175.510 -0.047 0.000 1.373 281 N CA 0.509 53.525 53.050 -0.056 0.000 0.843 281 N CB 2.012 40.462 38.487 -0.062 0.000 1.503 281 N HN 1.571 nan 8.380 nan 0.000 0.504 282 G N 0.125 108.894 108.800 -0.050 0.000 2.603 282 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 282 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 282 G C -1.497 173.395 174.900 -0.012 0.000 1.286 282 G CA -0.908 44.171 45.100 -0.034 0.000 0.871 282 G HN 0.383 nan 8.290 nan 0.000 0.568 283 I N 0.352 120.922 120.570 0.001 0.000 2.359 283 I HA 0.435 4.605 4.170 0.000 0.000 0.294 283 I C 0.635 176.771 176.117 0.032 0.000 0.987 283 I CA -0.756 60.562 61.300 0.030 0.000 1.225 283 I CB 1.312 39.333 38.000 0.034 0.000 1.366 283 I HN 0.355 nan 8.210 nan 0.000 0.466 284 V N 8.797 128.741 119.914 0.050 0.000 2.318 284 V HA 0.258 4.378 4.120 0.000 0.000 0.271 284 V C -1.895 174.238 176.094 0.066 0.000 1.030 284 V CA -1.357 60.968 62.300 0.042 0.000 0.844 284 V CB 1.135 32.978 31.823 0.034 0.000 1.015 284 V HN 0.605 nan 8.190 nan 0.000 0.460 285 P HA 0.347 nan 4.420 nan 0.000 0.277 285 P C -2.576 174.760 177.300 0.059 0.000 1.240 285 P CA -1.681 61.456 63.100 0.061 0.000 0.798 285 P CB 0.715 32.437 31.700 0.036 0.000 0.979 286 P HA 0.142 nan 4.420 nan 0.000 0.270 286 P C -0.673 176.647 177.300 0.034 0.000 1.223 286 P CA 0.551 63.687 63.100 0.060 0.000 0.785 286 P CB 0.526 32.273 31.700 0.079 0.000 0.923 287 D N 0.892 121.306 120.400 0.024 0.000 2.452 287 D HA -0.020 4.620 4.640 0.000 0.000 0.226 287 D C 0.937 177.242 176.300 0.007 0.000 1.366 287 D CA -0.287 53.721 54.000 0.014 0.000 0.986 287 D CB 1.055 41.862 40.800 0.012 0.000 1.420 287 D HN 0.395 nan 8.370 nan 0.000 0.583 288 E N 3.102 123.305 120.200 0.005 0.000 2.265 288 E HA -0.198 4.152 4.350 0.000 0.000 0.196 288 E C 0.321 176.917 176.600 -0.006 0.000 0.996 288 E CA 1.261 57.661 56.400 0.001 0.000 0.832 288 E CB 0.175 29.875 29.700 0.001 0.000 0.756 288 E HN 0.634 nan 8.360 nan 0.000 0.491 289 E N 0.103 120.298 120.200 -0.007 0.000 2.481 289 E HA 0.151 4.501 4.350 0.000 0.000 0.195 289 E C 0.277 176.865 176.600 -0.019 0.000 1.047 289 E CA -0.029 56.363 56.400 -0.013 0.000 0.867 289 E CB 0.303 29.996 29.700 -0.011 0.000 0.858 289 E HN 0.249 nan 8.360 nan 0.000 0.513 290 L N 1.828 123.041 121.223 -0.017 0.000 2.334 290 L HA 0.402 4.743 4.340 0.000 0.000 0.273 290 L C -2.125 174.727 176.870 -0.031 0.000 1.013 290 L CA -2.325 52.499 54.840 -0.027 0.000 0.816 290 L CB 1.251 43.301 42.059 -0.016 0.000 1.278 290 L HN -0.118 nan 8.230 nan 0.000 0.431 291 P HA 0.350 nan 4.420 nan 0.000 0.277 291 P C -0.039 177.235 177.300 -0.043 0.000 1.240 291 P CA 0.223 63.293 63.100 -0.050 0.000 0.798 291 P CB 1.391 33.047 31.700 -0.074 0.000 0.979 292 G N 0.375 109.153 108.800 -0.036 0.000 2.728 292 G HA2 -0.116 3.844 3.960 0.000 0.000 0.294 292 G HA3 -0.116 3.844 3.960 0.000 0.000 0.294 292 G C -1.039 173.836 174.900 -0.041 0.000 1.342 292 G CA -0.555 44.524 45.100 -0.034 0.000 0.866 292 G HN 0.571 nan 8.290 nan 0.000 0.534 293 L N -0.702 120.478 121.223 -0.071 0.000 2.335 293 L HA 0.843 5.183 4.340 0.000 0.000 0.268 293 L C 0.960 177.757 176.870 -0.122 0.000 1.016 293 L CA -1.109 53.666 54.840 -0.108 0.000 0.805 293 L CB 1.585 43.536 42.059 -0.180 0.000 1.311 293 L HN 1.043 nan 8.230 nan 0.000 0.456 294 V N -2.572 117.260 119.914 -0.137 0.000 2.715 294 V HA 0.418 4.538 4.120 0.000 0.000 0.310 294 V C 0.573 176.561 176.094 -0.177 0.000 1.054 294 V CA -0.230 62.013 62.300 -0.096 0.000 0.928 294 V CB 1.607 33.434 31.823 0.007 0.000 1.007 294 V HN 0.867 nan 8.190 nan 0.000 0.437 295 S N 0.621 116.272 115.700 -0.082 0.000 2.593 295 S HA 0.072 4.542 4.470 0.000 0.000 0.217 295 S C 0.716 175.449 174.600 0.222 0.000 0.966 295 S CA 0.514 58.742 58.200 0.046 0.000 0.914 295 S CB -0.898 62.363 63.200 0.102 0.000 0.776 295 S HN 1.265 nan 8.310 nan 0.000 0.523 296 D N 1.602 122.101 120.400 0.165 0.000 3.639 296 D HA -0.251 4.389 4.640 0.000 0.000 0.162 296 D C 0.677 177.068 176.300 0.151 0.000 1.054 296 D CA 2.203 56.335 54.000 0.220 0.000 1.085 296 D CB -1.433 39.545 40.800 0.298 0.000 0.547 296 D HN 0.623 nan 8.370 nan 0.000 0.595 297 S N 0.118 115.903 115.700 0.142 0.000 2.577 297 S HA 0.262 4.732 4.470 0.000 0.000 0.219 297 S C 0.834 175.456 174.600 0.037 0.000 0.962 297 S CA -0.517 57.725 58.200 0.070 0.000 0.921 297 S CB 0.197 63.426 63.200 0.049 0.000 0.789 297 S HN 0.354 nan 8.310 nan 0.000 0.497 298 L N 4.604 125.877 121.223 0.084 0.000 2.367 298 L HA 0.358 4.698 4.340 0.000 0.000 0.275 298 L C 0.505 177.402 176.870 0.046 0.000 1.129 298 L CA 0.050 54.911 54.840 0.035 0.000 0.839 298 L CB -0.331 41.831 42.059 0.171 0.000 1.133 298 L HN 0.502 nan 8.230 nan 0.000 0.453 299 N N 5.075 123.767 118.700 -0.013 0.000 2.408 299 N HA 0.248 4.988 4.740 0.000 0.000 0.260 299 N C -2.183 173.394 175.510 0.111 0.000 1.242 299 N CA -1.681 51.393 53.050 0.039 0.000 0.959 299 N CB -0.140 38.362 38.487 0.026 0.000 1.201 299 N HN 0.171 nan 8.380 nan 0.000 0.511 300 P HA -0.202 nan 4.420 nan 0.000 0.215 300 P C 1.099 178.478 177.300 0.131 0.000 1.163 300 P CA 2.908 66.068 63.100 0.100 0.000 0.894 300 P CB -0.185 31.559 31.700 0.072 0.000 0.791 301 A N -1.148 121.748 122.820 0.127 0.000 1.908 301 A HA -0.264 4.056 4.320 0.000 0.000 0.218 301 A C 2.017 179.663 177.584 0.103 0.000 1.181 301 A CA 2.023 54.117 52.037 0.096 0.000 0.627 301 A CB -1.848 17.186 19.000 0.057 0.000 0.818 301 A HN 0.243 nan 8.150 nan 0.000 0.445 302 H N -0.548 118.545 119.070 0.039 0.000 2.357 302 H HA 0.143 4.699 4.556 0.000 0.000 0.301 302 H C 2.450 177.876 175.328 0.163 0.000 1.082 302 H CA 1.467 57.528 56.048 0.021 0.000 1.342 302 H CB -0.232 29.373 29.762 -0.261 0.000 1.389 302 H HN 0.505 nan 8.280 nan 0.000 0.511 303 A N 0.906 123.913 122.820 0.311 0.000 1.940 303 A HA -0.237 4.083 4.320 0.000 0.000 0.219 303 A C 2.291 180.087 177.584 0.354 0.000 1.176 303 A CA 1.840 54.126 52.037 0.415 0.000 0.631 303 A CB -0.568 18.665 19.000 0.389 0.000 0.814 303 A HN 0.407 nan 8.150 nan 0.000 0.446 304 R N -0.393 120.246 120.500 0.231 0.000 2.081 304 R HA -0.128 4.212 4.340 0.000 0.000 0.235 304 R C 1.838 178.226 176.300 0.146 0.000 1.131 304 R CA 1.768 57.972 56.100 0.172 0.000 0.960 304 R CB -0.337 30.036 30.300 0.121 0.000 0.856 304 R HN 0.418 nan 8.270 nan 0.000 0.436 305 I N 1.237 121.894 120.570 0.144 0.000 2.127 305 I HA -0.272 3.899 4.170 0.000 0.000 0.241 305 I C 2.392 178.464 176.117 -0.075 0.000 1.075 305 I CA 1.041 62.392 61.300 0.086 0.000 1.334 305 I CB -1.235 36.849 38.000 0.140 0.000 1.040 305 I HN 0.312 nan 8.210 nan 0.000 0.405 306 L N 0.460 121.643 121.223 -0.066 0.000 2.083 306 L HA -0.167 4.173 4.340 0.000 0.000 0.209 306 L C 2.292 179.067 176.870 -0.159 0.000 1.083 306 L CA 1.492 56.138 54.840 -0.324 0.000 0.752 306 L CB -0.773 41.009 42.059 -0.462 0.000 0.899 306 L HN 0.136 nan 8.230 nan 0.000 0.433 307 L N -0.883 120.440 121.223 0.167 0.000 2.046 307 L HA -0.189 4.151 4.340 0.000 0.000 0.208 307 L C 2.368 179.295 176.870 0.094 0.000 1.077 307 L CA 1.899 56.894 54.840 0.258 0.000 0.747 307 L CB -0.452 41.780 42.059 0.289 0.000 0.896 307 L HN 0.306 nan 8.230 nan 0.000 0.432 308 M N -1.376 118.248 119.600 0.040 0.000 2.080 308 M HA -0.258 4.222 4.480 0.000 0.000 0.260 308 M C 2.186 178.456 176.300 -0.051 0.000 1.068 308 M CA 1.873 57.185 55.300 0.022 0.000 1.109 308 M CB -0.504 32.126 32.600 0.050 0.000 1.342 308 M HN 0.267 nan 8.290 nan 0.000 0.405 309 L N -0.444 120.639 121.223 -0.233 0.000 2.093 309 L HA -0.130 4.210 4.340 0.000 0.000 0.208 309 L C 2.842 179.536 176.870 -0.294 0.000 1.085 309 L CA 0.955 55.527 54.840 -0.446 0.000 0.755 309 L CB -0.913 40.509 42.059 -1.061 0.000 0.904 309 L HN 0.300 nan 8.230 nan 0.000 0.435 310 A N 0.288 123.002 122.820 -0.177 0.000 1.902 310 A HA -0.150 4.170 4.320 0.000 0.000 0.217 310 A C 2.186 179.928 177.584 0.262 0.000 1.181 310 A CA 1.300 53.500 52.037 0.272 0.000 0.623 310 A CB -0.697 18.565 19.000 0.437 0.000 0.818 310 A HN 0.377 nan 8.150 nan 0.000 0.443 311 L N 0.326 121.637 121.223 0.148 0.000 2.456 311 L HA -0.103 4.237 4.340 0.000 0.000 0.224 311 L C 2.511 179.445 176.870 0.106 0.000 1.148 311 L CA 1.418 56.332 54.840 0.123 0.000 0.825 311 L CB -0.522 41.593 42.059 0.093 0.000 0.937 311 L HN 0.665 nan 8.230 nan 0.000 0.450 312 T N -4.162 110.454 114.554 0.103 0.000 3.129 312 T HA 0.039 4.389 4.350 0.000 0.000 0.251 312 T C 1.712 176.480 174.700 0.113 0.000 1.117 312 T CA 0.113 62.267 62.100 0.091 0.000 1.034 312 T CB 0.115 69.025 68.868 0.069 0.000 0.968 312 T HN 0.329 nan 8.240 nan 0.000 0.526 313 R N -0.517 120.080 120.500 0.162 0.000 2.412 313 R HA 0.342 4.682 4.340 0.000 0.000 0.212 313 R C 0.479 176.865 176.300 0.145 0.000 0.878 313 R CA 0.253 56.447 56.100 0.156 0.000 1.022 313 R CB 0.900 31.319 30.300 0.198 0.000 1.265 313 R HN 0.371 nan 8.270 nan 0.000 0.620 314 T N -1.201 113.448 114.554 0.158 0.000 2.700 314 T HA 0.140 4.490 4.350 0.000 0.000 0.307 314 T C -0.614 174.142 174.700 0.094 0.000 1.580 314 T CA -0.231 61.934 62.100 0.108 0.000 0.992 314 T CB 1.594 70.516 68.868 0.091 0.000 1.577 314 T HN 0.042 nan 8.240 nan 0.000 0.496 315 S N 0.245 115.980 115.700 0.059 0.000 2.733 315 S HA 0.275 4.745 4.470 0.000 0.000 0.247 315 S C -0.087 174.529 174.600 0.028 0.000 1.043 315 S CA -0.234 57.995 58.200 0.049 0.000 1.066 315 S CB 0.189 63.414 63.200 0.042 0.000 1.045 315 S HN 0.686 nan 8.310 nan 0.000 0.586 316 D N 4.348 124.756 120.400 0.013 0.000 2.358 316 D HA 0.201 4.841 4.640 0.000 0.000 0.258 316 D C -1.090 175.198 176.300 -0.020 0.000 1.223 316 D CA -1.710 52.286 54.000 -0.006 0.000 0.886 316 D CB 1.662 42.452 40.800 -0.017 0.000 1.120 316 D HN 0.111 nan 8.370 nan 0.000 0.482 317 P HA -0.202 nan 4.420 nan 0.000 0.218 317 P C 1.219 178.501 177.300 -0.031 0.000 1.148 317 P CA 0.873 63.961 63.100 -0.019 0.000 0.822 317 P CB 0.340 32.032 31.700 -0.014 0.000 0.784 318 K N 0.784 121.166 120.400 -0.030 0.000 2.097 318 K HA -0.057 4.263 4.320 0.000 0.000 0.205 318 K C 1.875 178.437 176.600 -0.064 0.000 1.050 318 K CA 1.106 57.376 56.287 -0.027 0.000 0.938 318 K CB -0.765 31.726 32.500 -0.016 0.000 0.718 318 K HN 0.007 nan 8.250 nan 0.000 0.442 319 V N 1.829 121.672 119.914 -0.118 0.000 2.379 319 V HA -0.196 3.925 4.120 0.000 0.000 0.245 319 V C 2.518 178.331 176.094 -0.468 0.000 1.044 319 V CA 1.419 63.559 62.300 -0.266 0.000 1.036 319 V CB -0.291 31.376 31.823 -0.261 0.000 0.664 319 V HN 0.229 nan 8.190 nan 0.000 0.453 320 I N 0.008 120.416 120.570 -0.269 0.000 2.226 320 I HA -0.296 3.874 4.170 0.000 0.000 0.245 320 I C 2.661 178.837 176.117 0.098 0.000 1.100 320 I CA 1.718 62.965 61.300 -0.087 0.000 1.374 320 I CB -0.398 37.648 38.000 0.076 0.000 1.057 320 I HN 0.348 nan 8.210 nan 0.000 0.413 321 Q N 1.263 121.073 119.800 0.016 0.000 2.135 321 Q HA -0.273 4.068 4.340 0.000 0.000 0.204 321 Q C 1.922 177.966 176.000 0.073 0.000 0.981 321 Q CA 1.800 57.614 55.803 0.018 0.000 0.856 321 Q CB -0.138 28.598 28.738 -0.002 0.000 0.902 321 Q HN 0.323 nan 8.270 nan 0.000 0.425 322 E N -1.245 119.008 120.200 0.089 0.000 2.150 322 E HA -0.136 4.214 4.350 0.000 0.000 0.193 322 E C 1.370 178.172 176.600 0.337 0.000 0.985 322 E CA 0.943 57.458 56.400 0.192 0.000 0.814 322 E CB -0.324 29.443 29.700 0.112 0.000 0.752 322 E HN 0.463 nan 8.360 nan 0.000 0.466 323 Y N -0.617 119.860 120.300 0.296 0.000 2.165 323 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 323 Y C 1.960 178.044 175.900 0.308 0.000 1.155 323 Y CA 0.824 59.153 58.100 0.381 0.000 1.164 323 Y CB -0.907 37.732 38.460 0.299 0.000 0.978 323 Y HN 0.117 nan 8.280 nan 0.000 0.513 324 F N -1.055 119.060 119.950 0.276 0.000 2.365 324 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 324 F C 2.170 178.019 175.800 0.082 0.000 1.090 324 F CA 1.205 59.280 58.000 0.125 0.000 1.408 324 F CB -0.281 38.694 39.000 -0.043 0.000 1.060 324 F HN 0.189 nan 8.300 nan 0.000 0.534 325 H N -1.731 117.544 119.070 0.341 0.000 2.563 325 H HA 0.125 4.681 4.556 0.001 0.000 0.264 325 H C 2.084 177.507 175.328 0.158 0.000 0.957 325 H CA 1.535 57.714 56.048 0.218 0.000 1.173 325 H CB -0.253 29.609 29.762 0.166 0.000 1.420 325 H HN 0.274 nan 8.280 nan 0.000 0.551 326 T N -3.316 111.397 114.554 0.265 0.000 2.959 326 T HA 0.129 4.479 4.350 0.000 0.000 0.254 326 T C 0.506 175.134 174.700 -0.119 0.000 1.003 326 T CA -0.163 61.969 62.100 0.053 0.000 0.950 326 T CB 0.148 68.993 68.868 -0.038 0.000 1.090 326 T HN -0.062 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.382 120.300 0.137 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.180 58.100 0.134 0.000 1.940 327 Y CB 0.000 38.517 38.460 0.096 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758