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 1xiv_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTXXXXXX XRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAHAH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.594 177.584 0.016 0.000 1.274 18 A CA 0.000 52.046 52.037 0.016 0.000 0.836 18 A CB 0.000 19.009 19.000 0.016 0.000 0.831 19 P HA 0.000 nan 4.420 nan 0.000 0.236 19 P C 0.272 177.579 177.300 0.012 0.000 1.172 19 P CA 0.543 63.650 63.100 0.012 0.000 0.759 19 P CB -0.079 31.624 31.700 0.006 0.000 0.843 20 K N 0.745 121.154 120.400 0.014 0.000 2.527 20 K HA 0.230 4.551 4.320 0.002 0.000 0.278 20 K C 0.400 177.014 176.600 0.023 0.000 0.981 20 K CA -0.314 55.983 56.287 0.017 0.000 1.009 20 K CB 0.164 32.675 32.500 0.018 0.000 0.895 20 K HN 0.065 nan 8.250 nan 0.000 0.493 21 A N 3.810 126.646 122.820 0.027 0.000 2.445 21 A HA 0.089 4.410 4.320 0.002 0.000 0.242 21 A C -0.284 177.327 177.584 0.045 0.000 1.075 21 A CA 0.047 52.110 52.037 0.043 0.000 0.777 21 A CB 0.306 19.337 19.000 0.052 0.000 1.013 21 A HN 0.743 nan 8.150 nan 0.000 0.493 22 K N 1.954 122.386 120.400 0.053 0.000 2.307 22 K HA 0.610 4.931 4.320 0.002 0.000 0.263 22 K C -1.529 175.105 176.600 0.055 0.000 0.973 22 K CA -0.293 56.022 56.287 0.047 0.000 0.846 22 K CB 0.625 33.150 32.500 0.042 0.000 1.100 22 K HN 0.620 nan 8.250 nan 0.000 0.438 23 I N 4.781 125.379 120.570 0.047 0.000 2.382 23 I HA 0.242 4.413 4.170 0.002 0.000 0.286 23 I C -0.826 175.311 176.117 0.032 0.000 1.002 23 I CA -1.166 60.163 61.300 0.048 0.000 1.135 23 I CB 1.946 39.976 38.000 0.050 0.000 1.288 23 I HN 0.240 nan 8.210 nan 0.000 0.448 24 V N 7.309 127.238 119.914 0.025 0.000 2.370 24 V HA 0.373 4.494 4.120 0.002 0.000 0.283 24 V C 0.097 176.199 176.094 0.014 0.000 1.023 24 V CA -0.571 61.739 62.300 0.016 0.000 0.857 24 V CB 1.620 33.441 31.823 -0.004 0.000 0.985 24 V HN 0.480 nan 8.190 nan 0.000 0.443 25 L N 5.647 126.885 121.223 0.025 0.000 2.259 25 L HA 0.419 4.760 4.340 0.002 0.000 0.288 25 L C -0.258 176.650 176.870 0.064 0.000 1.051 25 L CA -0.526 54.330 54.840 0.027 0.000 0.824 25 L CB 1.183 43.250 42.059 0.014 0.000 1.206 25 L HN 0.372 nan 8.230 nan 0.000 0.429 26 V N 3.308 123.253 119.914 0.052 0.000 2.338 26 V HA 0.614 4.735 4.120 0.002 0.000 0.255 26 V C 0.747 176.911 176.094 0.116 0.000 1.082 26 V CA -0.193 62.174 62.300 0.111 0.000 0.951 26 V CB 0.181 32.007 31.823 0.005 0.000 1.102 26 V HN 1.003 nan 8.190 nan 0.000 0.489 27 G N 3.499 112.381 108.800 0.137 0.000 3.400 27 G HA2 -0.047 3.914 3.960 0.002 0.000 0.679 27 G HA3 -0.047 3.914 3.960 0.002 0.000 0.679 27 G C -0.216 174.671 174.900 -0.022 0.000 1.239 27 G CA -0.397 44.718 45.100 0.026 0.000 1.049 27 G HN 0.536 nan 8.290 nan 0.000 0.539 28 S N 1.278 116.933 115.700 -0.075 0.000 2.581 28 S HA 0.540 5.011 4.470 0.002 0.000 0.245 28 S C 1.381 175.916 174.600 -0.108 0.000 1.115 28 S CA 0.272 58.415 58.200 -0.095 0.000 1.093 28 S CB 0.608 63.727 63.200 -0.136 0.000 0.853 28 S HN 1.310 nan 8.310 nan 0.000 0.479 29 G N 1.399 110.138 108.800 -0.103 0.000 2.546 29 G HA2 0.263 4.224 3.960 0.002 0.000 0.239 29 G HA3 0.263 4.224 3.960 0.002 0.000 0.239 29 G C 1.078 175.884 174.900 -0.156 0.000 1.476 29 G CA -0.273 44.751 45.100 -0.126 0.000 1.064 29 G HN 0.188 nan 8.290 nan 0.000 0.561 30 M N -0.564 118.897 119.600 -0.230 0.000 2.132 30 M HA 0.057 4.538 4.480 0.002 0.000 0.263 30 M C 2.627 178.811 176.300 -0.193 0.000 1.065 30 M CA 1.072 56.132 55.300 -0.400 0.000 1.122 30 M CB -1.205 30.861 32.600 -0.891 0.000 1.365 30 M HN 0.409 nan 8.290 nan 0.000 0.411 31 I N -0.190 120.341 120.570 -0.065 0.000 2.226 31 I HA -0.190 3.981 4.170 0.002 0.000 0.245 31 I C 2.578 178.698 176.117 0.006 0.000 1.100 31 I CA 1.343 62.666 61.300 0.038 0.000 1.374 31 I CB -1.017 37.012 38.000 0.048 0.000 1.057 31 I HN 0.329 nan 8.210 nan 0.000 0.413 32 G N 0.671 109.455 108.800 -0.027 0.000 2.440 32 G HA2 -0.120 3.841 3.960 0.002 0.000 0.218 32 G HA3 -0.120 3.841 3.960 0.002 0.000 0.218 32 G C 1.085 175.967 174.900 -0.030 0.000 1.154 32 G CA 0.713 45.797 45.100 -0.027 0.000 0.767 32 G HN 0.494 nan 8.290 nan 0.000 0.552 36 M N 0.948 120.559 119.600 0.019 0.000 2.080 36 M HA -0.139 4.342 4.480 0.002 0.000 0.260 36 M C 2.337 178.639 176.300 0.004 0.000 1.068 36 M CA 2.590 57.897 55.300 0.011 0.000 1.109 36 M CB -0.393 32.214 32.600 0.011 0.000 1.342 36 M HN 0.514 nan 8.290 nan 0.000 0.405 37 A N -0.093 122.725 122.820 -0.004 0.000 1.902 37 A HA -0.154 4.167 4.320 0.002 0.000 0.217 37 A C 2.178 179.757 177.584 -0.010 0.000 1.181 37 A CA 2.265 54.296 52.037 -0.010 0.000 0.623 37 A CB -1.192 17.795 19.000 -0.023 0.000 0.818 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 T N 0.575 115.124 114.554 -0.008 0.000 2.684 38 T HA -0.136 4.215 4.350 0.002 0.000 0.267 38 T C 1.792 176.487 174.700 -0.008 0.000 1.036 38 T CA 1.629 63.725 62.100 -0.007 0.000 1.148 38 T CB -0.396 68.472 68.868 0.000 0.000 0.863 38 T HN 0.374 nan 8.240 nan 0.000 0.436 39 L N -0.027 121.193 121.223 -0.004 0.000 2.156 39 L HA 0.034 4.375 4.340 0.002 0.000 0.208 39 L C 2.438 179.303 176.870 -0.008 0.000 1.095 39 L CA 0.914 55.749 54.840 -0.008 0.000 0.770 39 L CB -0.530 41.526 42.059 -0.005 0.000 0.914 39 L HN 0.272 nan 8.230 nan 0.000 0.439 40 I N -0.758 119.811 120.570 -0.002 0.000 2.226 40 I HA -0.270 3.901 4.170 0.002 0.000 0.245 40 I C 2.424 178.539 176.117 -0.004 0.000 1.100 40 I CA 1.102 62.403 61.300 0.002 0.000 1.374 40 I CB -0.220 37.785 38.000 0.009 0.000 1.057 40 I HN 0.009 nan 8.210 nan 0.000 0.413 41 V N 0.145 120.054 119.914 -0.007 0.000 2.307 41 V HA -0.256 3.865 4.120 0.002 0.000 0.245 41 V C 2.488 178.569 176.094 -0.023 0.000 1.045 41 V CA 1.531 63.825 62.300 -0.010 0.000 1.024 41 V CB -0.708 31.110 31.823 -0.008 0.000 0.651 41 V HN 0.431 nan 8.190 nan 0.000 0.449 42 Q N 0.425 120.206 119.800 -0.031 0.000 2.152 42 Q HA -0.227 4.114 4.340 0.002 0.000 0.206 42 Q C 2.079 178.044 176.000 -0.059 0.000 0.985 42 Q CA 1.613 57.383 55.803 -0.055 0.000 0.863 42 Q CB -0.314 28.395 28.738 -0.048 0.000 0.904 42 Q HN 0.614 nan 8.270 nan 0.000 0.422 43 K N 0.344 120.723 120.400 -0.036 0.000 2.404 43 K HA 0.018 4.339 4.320 0.002 0.000 0.194 43 K C 0.222 176.811 176.600 -0.020 0.000 1.023 43 K CA -0.046 56.223 56.287 -0.029 0.000 1.094 43 K CB 0.156 32.645 32.500 -0.018 0.000 0.841 43 K HN 0.087 nan 8.250 nan 0.000 0.523 44 N N 1.251 119.941 118.700 -0.016 0.000 2.716 44 N HA -0.199 4.542 4.740 0.002 0.000 0.250 44 N C 0.137 175.649 175.510 0.003 0.000 1.033 44 N CA 0.288 53.336 53.050 -0.003 0.000 0.727 44 N CB -1.195 37.292 38.487 -0.000 0.000 0.950 44 N HN 0.250 nan 8.380 nan 0.000 0.541 45 L N -2.004 119.222 121.223 0.005 0.000 2.270 45 L HA 0.258 4.599 4.340 0.002 0.000 0.210 45 L C 1.558 178.439 176.870 0.019 0.000 1.104 45 L CA 0.923 55.770 54.840 0.012 0.000 0.804 45 L CB -0.240 41.830 42.059 0.018 0.000 0.937 45 L HN 0.506 nan 8.230 nan 0.000 0.450 46 G N -1.599 107.213 108.800 0.020 0.000 2.313 46 G HA2 0.099 4.060 3.960 0.002 0.000 0.296 46 G HA3 0.099 4.060 3.960 0.002 0.000 0.296 46 G C -1.753 173.160 174.900 0.023 0.000 1.356 46 G CA -0.811 44.303 45.100 0.025 0.000 0.833 46 G HN -0.202 nan 8.290 nan 0.000 0.552 50 V N 5.422 125.342 119.914 0.011 0.000 2.370 50 V HA 0.491 4.612 4.120 0.002 0.000 0.283 50 V C -0.098 175.998 176.094 0.004 0.000 1.023 50 V CA -0.506 61.799 62.300 0.007 0.000 0.857 50 V CB 1.684 33.523 31.823 0.027 0.000 0.985 50 V HN 0.685 nan 8.190 nan 0.000 0.443 51 L N 6.001 127.202 121.223 -0.036 0.000 2.302 51 L HA 0.402 4.743 4.340 0.002 0.000 0.285 51 L C -0.367 176.454 176.870 -0.081 0.000 1.090 51 L CA 0.034 54.839 54.840 -0.058 0.000 0.866 51 L CB 0.167 42.164 42.059 -0.104 0.000 1.244 51 L HN 0.596 nan 8.230 nan 0.000 0.435 52 F N 3.935 123.789 119.950 -0.160 0.000 2.385 52 F HA 0.502 5.030 4.527 0.001 0.000 0.336 52 F C 0.005 175.681 175.800 -0.206 0.000 1.100 52 F CA 0.012 57.889 58.000 -0.205 0.000 1.116 52 F CB 0.843 39.722 39.000 -0.203 0.000 1.166 52 F HN 0.394 nan 8.300 nan 0.000 0.511 53 D N 4.424 124.140 120.400 -1.141 0.000 2.623 53 D HA 0.163 4.804 4.640 0.002 0.000 0.241 53 D C 0.540 176.225 176.300 -1.025 0.000 1.241 53 D CA -0.334 53.175 54.000 -0.818 0.000 0.788 53 D CB 1.803 42.358 40.800 -0.408 0.000 1.413 53 D HN 0.653 nan 8.370 nan 0.000 0.429 54 I N -0.938 119.293 120.570 -0.565 0.000 2.928 54 I HA 0.124 4.295 4.170 0.002 0.000 0.266 54 I C 0.507 176.465 176.117 -0.266 0.000 1.234 54 I CA 0.095 61.168 61.300 -0.379 0.000 1.483 54 I CB 0.055 37.963 38.000 -0.154 0.000 1.097 54 I HN -0.061 nan 8.210 nan 0.000 0.455 55 V N 4.156 123.920 119.914 -0.250 0.000 2.529 55 V HA 0.052 4.173 4.120 0.002 0.000 0.292 55 V C 0.628 176.618 176.094 -0.172 0.000 1.028 55 V CA -0.064 62.131 62.300 -0.175 0.000 1.074 55 V CB 0.025 31.757 31.823 -0.152 0.000 0.958 55 V HN 0.230 nan 8.190 nan 0.000 0.481 56 K N 4.940 125.274 120.400 -0.110 0.000 2.382 56 K HA 0.168 4.489 4.320 0.002 0.000 0.275 56 K C 1.012 177.590 176.600 -0.036 0.000 1.009 56 K CA 0.216 56.463 56.287 -0.067 0.000 0.970 56 K CB 0.174 32.648 32.500 -0.043 0.000 0.934 56 K HN 0.832 nan 8.250 nan 0.000 0.479 57 N N 0.008 118.734 118.700 0.042 0.000 1.910 57 N HA -0.297 4.444 4.740 0.002 0.000 0.214 57 N C 1.225 176.762 175.510 0.044 0.000 1.113 57 N CA 1.858 54.958 53.050 0.083 0.000 3.595 57 N CB -1.044 37.452 38.487 0.015 0.000 0.733 57 N HN 0.583 nan 8.380 nan 0.000 0.352 58 M N 1.942 121.520 119.600 -0.036 0.000 2.089 58 M HA -0.099 4.382 4.480 0.002 0.000 0.257 58 M C -1.083 175.157 176.300 -0.100 0.000 1.071 58 M CA 2.666 57.926 55.300 -0.067 0.000 1.096 58 M CB -1.801 30.745 32.600 -0.090 0.000 1.330 58 M HN 0.132 nan 8.290 nan 0.000 0.403 59 P HA -0.143 nan 4.420 nan 0.000 0.217 59 P C 1.326 178.487 177.300 -0.231 0.000 1.150 59 P CA 1.525 64.478 63.100 -0.245 0.000 0.832 59 P CB -0.676 30.797 31.700 -0.378 0.000 0.787 60 H N -0.486 118.528 119.070 -0.093 0.000 2.387 60 H HA -0.032 4.525 4.556 0.002 0.000 0.299 60 H C 2.261 177.548 175.328 -0.069 0.000 1.090 60 H CA 1.864 57.868 56.048 -0.074 0.000 1.332 60 H CB -1.062 28.661 29.762 -0.066 0.000 1.386 60 H HN 0.186 nan 8.280 nan 0.000 0.516 61 G N 1.133 109.961 108.800 0.045 0.000 2.404 61 G HA2 -0.217 3.744 3.960 0.002 0.000 0.215 61 G HA3 -0.217 3.744 3.960 0.002 0.000 0.215 61 G C 1.786 176.663 174.900 -0.038 0.000 1.174 61 G CA 0.404 45.505 45.100 0.001 0.000 0.780 61 G HN 0.319 nan 8.290 nan 0.000 0.537 62 K N 0.588 120.954 120.400 -0.057 0.000 2.097 62 K HA 0.058 4.379 4.320 0.002 0.000 0.205 62 K C 2.933 179.482 176.600 -0.084 0.000 1.050 62 K CA 0.900 57.144 56.287 -0.072 0.000 0.938 62 K CB -0.194 32.257 32.500 -0.081 0.000 0.718 62 K HN 0.267 nan 8.250 nan 0.000 0.442 63 A N 1.495 124.266 122.820 -0.082 0.000 1.902 63 A HA -0.162 4.159 4.320 0.002 0.000 0.217 63 A C 2.090 179.605 177.584 -0.115 0.000 1.181 63 A CA 1.156 53.144 52.037 -0.081 0.000 0.623 63 A CB -0.462 18.501 19.000 -0.062 0.000 0.818 63 A HN 0.208 nan 8.150 nan 0.000 0.443 64 L N 0.314 121.468 121.223 -0.116 0.000 2.027 64 L HA -0.125 4.216 4.340 0.002 0.000 0.206 64 L C 2.016 178.593 176.870 -0.489 0.000 1.074 64 L CA 2.731 57.445 54.840 -0.209 0.000 0.745 64 L CB -0.790 41.219 42.059 -0.084 0.000 0.898 64 L HN 0.477 nan 8.230 nan 0.000 0.433 65 D N -1.299 118.928 120.400 -0.288 0.000 2.116 65 D HA -0.213 4.428 4.640 0.002 0.000 0.193 65 D C 1.871 178.017 176.300 -0.256 0.000 0.998 65 D CA 2.030 55.885 54.000 -0.242 0.000 0.836 65 D CB -0.121 40.630 40.800 -0.082 0.000 0.951 65 D HN 0.394 nan 8.370 nan 0.000 0.449 66 T N -0.797 113.649 114.554 -0.179 0.000 2.867 66 T HA -0.140 4.211 4.350 0.002 0.000 0.268 66 T C 2.037 176.670 174.700 -0.111 0.000 1.057 66 T CA 1.682 63.718 62.100 -0.107 0.000 1.136 66 T CB -0.494 68.330 68.868 -0.073 0.000 0.874 66 T HN 0.327 nan 8.240 nan 0.000 0.466 67 S N 1.530 117.117 115.700 -0.188 0.000 2.399 67 S HA -0.210 4.261 4.470 0.002 0.000 0.231 67 S C 1.670 176.270 174.600 0.000 0.000 1.022 67 S CA 1.224 59.362 58.200 -0.104 0.000 0.983 67 S CB -0.845 62.290 63.200 -0.109 0.000 0.803 67 S HN 0.734 nan 8.310 nan 0.000 0.480 68 H N 1.583 120.662 119.070 0.014 0.000 2.491 68 H HA -0.005 4.552 4.556 0.002 0.000 0.290 68 H C 2.555 177.895 175.328 0.020 0.000 1.050 68 H CA 1.230 57.288 56.048 0.017 0.000 1.309 68 H CB -0.277 29.494 29.762 0.014 0.000 1.392 68 H HN 0.731 nan 8.280 nan 0.000 0.554 69 T N -1.268 113.352 114.554 0.110 0.000 3.051 69 T HA -0.112 4.239 4.350 0.002 0.000 0.269 69 T C 1.714 176.449 174.700 0.057 0.000 1.127 69 T CA 0.653 62.794 62.100 0.068 0.000 1.107 69 T CB -0.122 68.764 68.868 0.030 0.000 0.898 69 T HN 0.348 nan 8.240 nan 0.000 0.517 70 N N 1.219 119.957 118.700 0.063 0.000 2.192 70 N HA -0.096 4.645 4.740 0.002 0.000 0.188 70 N C 1.815 177.378 175.510 0.090 0.000 1.013 70 N CA 1.341 54.428 53.050 0.063 0.000 0.863 70 N CB -0.333 38.191 38.487 0.062 0.000 0.990 70 N HN 0.357 nan 8.380 nan 0.000 0.430 71 V N 1.427 121.400 119.914 0.098 0.000 2.270 71 V HA -0.162 3.959 4.120 0.002 0.000 0.245 71 V C 1.704 177.892 176.094 0.156 0.000 1.043 71 V CA 1.249 63.614 62.300 0.108 0.000 1.014 71 V CB -0.372 31.498 31.823 0.078 0.000 0.645 71 V HN 0.195 nan 8.190 nan 0.000 0.447 72 M N 0.681 120.356 119.600 0.124 0.000 2.834 72 M HA -0.043 4.438 4.480 0.002 0.000 0.208 72 M C -0.450 175.917 176.300 0.112 0.000 1.062 72 M CA 1.005 56.386 55.300 0.135 0.000 1.049 72 M CB -0.854 31.790 32.600 0.074 0.000 1.768 72 M HN 0.600 nan 8.290 nan 0.000 0.506 73 Y N -4.098 116.211 120.300 0.014 0.000 3.141 73 Y HA 0.482 5.033 4.550 0.002 0.000 0.226 73 Y C 0.064 175.972 175.900 0.012 0.000 0.951 73 Y CA -1.563 56.544 58.100 0.012 0.000 1.156 73 Y CB -1.077 37.389 38.460 0.009 0.000 1.256 73 Y HN -0.121 nan 8.280 nan 0.000 0.679 74 S N 1.089 116.848 115.700 0.098 0.000 2.747 74 S HA 0.566 5.037 4.470 0.002 0.000 0.300 74 S C -0.255 174.378 174.600 0.055 0.000 1.121 74 S CA -0.700 57.532 58.200 0.053 0.000 0.995 74 S CB 1.529 64.739 63.200 0.016 0.000 1.113 74 S HN 0.346 nan 8.310 nan 0.000 0.547 75 N N 0.726 119.450 118.700 0.040 0.000 2.711 75 N HA 0.306 5.047 4.740 0.002 0.000 0.263 75 N C -1.876 173.651 175.510 0.028 0.000 1.667 75 N CA -0.175 52.897 53.050 0.036 0.000 0.785 75 N CB 0.055 38.564 38.487 0.036 0.000 1.231 75 N HN 0.448 nan 8.380 nan 0.000 0.503 76 C N 1.560 120.875 119.300 0.025 0.000 2.322 76 C HA 0.467 4.928 4.460 0.002 0.000 0.324 76 C C 0.398 175.399 174.990 0.019 0.000 1.284 76 C CA -1.025 58.005 59.018 0.019 0.000 1.606 76 C CB 0.509 28.258 27.740 0.014 0.000 2.251 76 C HN 0.366 nan 8.230 nan 0.000 0.502 77 K N 1.823 122.234 120.400 0.019 0.000 2.382 77 K HA 0.457 4.778 4.320 0.002 0.000 0.275 77 K C -0.758 175.848 176.600 0.009 0.000 1.009 77 K CA -0.011 56.286 56.287 0.018 0.000 0.970 77 K CB 0.628 33.140 32.500 0.021 0.000 0.934 77 K HN 0.467 nan 8.250 nan 0.000 0.479 78 V N 2.436 122.351 119.914 0.001 0.000 2.447 78 V HA 0.210 4.331 4.120 0.002 0.000 0.292 78 V C -0.487 175.600 176.094 -0.011 0.000 1.021 78 V CA -0.767 61.526 62.300 -0.012 0.000 0.850 78 V CB 1.302 33.106 31.823 -0.031 0.000 1.005 78 V HN 0.926 nan 8.190 nan 0.000 0.426 79 S N 3.210 118.906 115.700 -0.008 0.000 2.568 79 S HA 0.921 5.392 4.470 0.002 0.000 0.293 79 S C -0.041 174.528 174.600 -0.051 0.000 1.089 79 S CA -0.300 57.904 58.200 0.006 0.000 0.945 79 S CB 2.144 65.362 63.200 0.030 0.000 1.077 79 S HN 1.018 nan 8.310 nan 0.000 0.485 80 G N 0.101 108.838 108.800 -0.104 0.000 2.462 80 G HA2 0.669 4.630 3.960 0.002 0.000 0.319 80 G HA3 0.669 4.630 3.960 0.002 0.000 0.319 80 G C -0.569 174.033 174.900 -0.496 0.000 1.171 80 G CA -0.549 44.293 45.100 -0.429 0.000 0.920 80 G HN 1.097 nan 8.290 nan 0.000 0.499 84 T N 0.001 114.601 114.554 0.076 0.000 2.772 84 T HA 0.223 4.574 4.350 0.002 0.000 0.288 84 T C 0.483 175.276 174.700 0.156 0.000 0.994 84 T CA -0.324 61.854 62.100 0.130 0.000 0.951 84 T CB 0.927 69.843 68.868 0.081 0.000 0.933 84 T HN 0.116 nan 8.240 nan 0.000 0.447 85 Y N 1.455 121.767 120.300 0.019 0.000 2.333 85 Y HA -0.153 4.398 4.550 0.001 0.000 0.290 85 Y C 1.949 177.699 175.900 -0.250 0.000 1.144 85 Y CA 0.910 58.772 58.100 -0.397 0.000 1.228 85 Y CB 0.048 37.926 38.460 -0.970 0.000 0.985 85 Y HN 0.592 nan 8.280 nan 0.000 0.542 86 D N -0.343 120.084 120.400 0.045 0.000 2.350 86 D HA -0.141 4.500 4.640 0.002 0.000 0.216 86 D C 1.226 177.546 176.300 0.034 0.000 0.968 86 D CA 0.995 55.025 54.000 0.050 0.000 0.894 86 D CB -0.294 40.544 40.800 0.062 0.000 0.909 86 D HN 0.303 nan 8.370 nan 0.000 0.520 87 D N -0.187 120.231 120.400 0.030 0.000 2.378 87 D HA -0.055 4.586 4.640 0.002 0.000 0.222 87 D C 1.847 178.150 176.300 0.006 0.000 0.980 87 D CA 0.161 54.179 54.000 0.029 0.000 0.907 87 D CB -0.030 40.802 40.800 0.054 0.000 0.899 87 D HN 0.310 nan 8.370 nan 0.000 0.527 88 L N 0.537 121.748 121.223 -0.020 0.000 2.362 88 L HA -0.039 4.302 4.340 0.002 0.000 0.219 88 L C 1.194 178.070 176.870 0.010 0.000 1.134 88 L CA -0.036 54.792 54.840 -0.019 0.000 0.807 88 L CB -0.348 41.695 42.059 -0.027 0.000 0.927 88 L HN -0.084 nan 8.230 nan 0.000 0.447 89 A N 0.071 122.904 122.820 0.021 0.000 2.567 89 A HA 0.325 4.646 4.320 0.002 0.000 0.240 89 A C 1.483 179.084 177.584 0.028 0.000 1.053 89 A CA 0.643 52.696 52.037 0.027 0.000 0.755 89 A CB -0.339 18.679 19.000 0.030 0.000 0.978 89 A HN 0.583 nan 8.150 nan 0.000 0.507 90 G N 0.743 109.562 108.800 0.032 0.000 2.184 90 G HA2 0.121 4.082 3.960 0.002 0.000 0.264 90 G HA3 0.121 4.082 3.960 0.002 0.000 0.264 90 G C 0.617 175.542 174.900 0.042 0.000 0.975 90 G CA 0.553 45.675 45.100 0.036 0.000 0.642 90 G HN 2.278 nan 8.290 nan 0.000 0.536 91 A N 0.098 122.941 122.820 0.039 0.000 2.477 91 A HA 0.522 4.843 4.320 0.002 0.000 0.246 91 A C 1.166 178.791 177.584 0.069 0.000 1.078 91 A CA 0.870 52.934 52.037 0.045 0.000 0.770 91 A CB 0.301 19.318 19.000 0.029 0.000 1.011 91 A HN 0.269 nan 8.150 nan 0.000 0.494 92 D N 0.780 121.236 120.400 0.092 0.000 2.262 92 D HA 0.105 4.746 4.640 0.002 0.000 0.212 92 D C -0.027 176.376 176.300 0.172 0.000 0.964 92 D CA 1.233 55.322 54.000 0.148 0.000 0.875 92 D CB 0.410 41.308 40.800 0.162 0.000 0.996 92 D HN 0.278 nan 8.370 nan 0.000 0.497 93 V N 1.396 121.388 119.914 0.129 0.000 2.709 93 V HA 0.346 4.467 4.120 0.002 0.000 0.308 93 V C -0.344 175.778 176.094 0.046 0.000 1.062 93 V CA -0.775 61.589 62.300 0.106 0.000 0.901 93 V CB 2.901 34.816 31.823 0.155 0.000 1.003 93 V HN -0.244 nan 8.190 nan 0.000 0.425 94 V N 5.695 125.609 119.914 -0.002 0.000 2.531 94 V HA 0.562 4.683 4.120 0.002 0.000 0.301 94 V C -0.551 175.516 176.094 -0.045 0.000 1.034 94 V CA -0.377 61.908 62.300 -0.024 0.000 0.865 94 V CB 1.906 33.705 31.823 -0.041 0.000 0.995 94 V HN 0.710 nan 8.190 nan 0.000 0.424 95 I N 4.989 125.544 120.570 -0.024 0.000 2.382 95 I HA 0.427 4.598 4.170 0.002 0.000 0.286 95 I C -0.587 175.519 176.117 -0.020 0.000 1.002 95 I CA -0.768 60.516 61.300 -0.026 0.000 1.135 95 I CB 2.004 40.002 38.000 -0.004 0.000 1.288 95 I HN 0.278 nan 8.210 nan 0.000 0.448 96 V N 5.272 125.167 119.914 -0.031 0.000 2.333 96 V HA 0.194 4.315 4.120 0.002 0.000 0.274 96 V C 1.025 177.112 176.094 -0.012 0.000 1.028 96 V CA -0.170 62.121 62.300 -0.016 0.000 0.851 96 V CB 1.007 32.815 31.823 -0.024 0.000 1.000 96 V HN 0.917 nan 8.190 nan 0.000 0.456 97 T N 1.021 115.574 114.554 -0.002 0.000 3.010 97 T HA 0.359 4.710 4.350 0.002 0.000 0.257 97 T C 0.820 175.511 174.700 -0.015 0.000 1.020 97 T CA 0.451 62.547 62.100 -0.007 0.000 0.938 97 T CB 0.414 69.277 68.868 -0.009 0.000 1.049 97 T HN 0.721 nan 8.240 nan 0.000 0.522 98 A N 0.691 123.509 122.820 -0.004 0.000 2.531 98 A HA 0.629 4.950 4.320 0.002 0.000 0.236 98 A C 0.888 178.442 177.584 -0.050 0.000 1.062 98 A CA 0.412 52.434 52.037 -0.025 0.000 0.760 98 A CB -0.686 18.331 19.000 0.028 0.000 0.995 98 A HN 1.432 nan 8.150 nan 0.000 0.501 99 G N 0.273 108.997 108.800 -0.127 0.000 2.352 99 G HA2 0.419 4.380 3.960 0.002 0.000 0.303 99 G HA3 0.419 4.380 3.960 0.002 0.000 0.303 99 G C -0.808 173.980 174.900 -0.187 0.000 1.593 99 G CA -1.100 43.928 45.100 -0.121 0.000 0.963 99 G HN 0.596 nan 8.290 nan 0.000 0.685 100 F N 1.347 121.298 119.950 0.000 0.000 2.471 100 F HA 0.567 5.095 4.527 0.002 0.000 0.353 100 F C 1.577 177.367 175.800 -0.017 0.000 1.113 100 F CA 0.987 58.982 58.000 -0.009 0.000 1.262 100 F CB 1.583 40.576 39.000 -0.012 0.000 1.146 100 F HN 0.668 nan 8.300 nan 0.000 0.578 110 D N 1.552 121.920 120.400 -0.052 0.000 2.218 110 D HA -0.104 4.537 4.640 0.002 0.000 0.204 110 D C 0.326 176.578 176.300 -0.079 0.000 0.976 110 D CA 1.346 55.311 54.000 -0.060 0.000 0.853 110 D CB 0.225 40.994 40.800 -0.051 0.000 0.939 110 D HN 0.565 nan 8.370 nan 0.000 0.481 111 D N 0.128 120.476 120.400 -0.086 0.000 2.218 111 D HA -0.088 4.553 4.640 0.002 0.000 0.204 111 D C 2.141 178.346 176.300 -0.158 0.000 0.976 111 D CA 0.338 54.266 54.000 -0.121 0.000 0.853 111 D CB -0.169 40.563 40.800 -0.113 0.000 0.939 111 D HN 0.298 nan 8.370 nan 0.000 0.481 112 L N 0.090 121.243 121.223 -0.118 0.000 2.376 112 L HA -0.032 4.309 4.340 0.002 0.000 0.219 112 L C 2.312 179.133 176.870 -0.081 0.000 1.133 112 L CA 0.115 54.892 54.840 -0.105 0.000 0.816 112 L CB -0.246 41.799 42.059 -0.025 0.000 0.933 112 L HN 0.027 nan 8.230 nan 0.000 0.449 113 L N 0.462 121.632 121.223 -0.089 0.000 1.990 113 L HA -0.172 4.169 4.340 0.002 0.000 0.213 113 L C -0.044 176.776 176.870 -0.084 0.000 1.072 113 L CA 1.710 56.503 54.840 -0.078 0.000 0.755 113 L CB -1.963 40.043 42.059 -0.089 0.000 0.889 113 L HN 0.247 nan 8.230 nan 0.000 0.432 114 P HA -0.163 nan 4.420 nan 0.000 0.218 114 P C 1.918 179.185 177.300 -0.055 0.000 1.149 114 P CA 1.480 64.509 63.100 -0.117 0.000 0.817 114 P CB 0.020 31.556 31.700 -0.272 0.000 0.785 115 L N -0.485 120.663 121.223 -0.125 0.000 2.017 115 L HA -0.141 4.200 4.340 0.002 0.000 0.208 115 L C 2.331 179.307 176.870 0.176 0.000 1.073 115 L CA 1.513 56.367 54.840 0.024 0.000 0.745 115 L CB -1.060 40.901 42.059 -0.163 0.000 0.894 115 L HN -0.016 nan 8.230 nan 0.000 0.432 116 N N 0.037 118.823 118.700 0.142 0.000 2.331 116 N HA -0.158 4.583 4.740 0.002 0.000 0.180 116 N C 1.624 177.188 175.510 0.090 0.000 1.019 116 N CA 0.947 54.083 53.050 0.142 0.000 0.881 116 N CB -0.489 38.061 38.487 0.105 0.000 0.972 116 N HN 0.305 nan 8.380 nan 0.000 0.435 117 N N 1.652 120.390 118.700 0.064 0.000 2.104 117 N HA -0.126 4.615 4.740 0.002 0.000 0.190 117 N C 1.367 176.925 175.510 0.080 0.000 1.024 117 N CA 1.272 54.368 53.050 0.077 0.000 0.853 117 N CB 0.076 38.597 38.487 0.056 0.000 1.008 117 N HN 0.063 nan 8.380 nan 0.000 0.424 118 K N 0.120 120.573 120.400 0.088 0.000 2.097 118 K HA -0.074 4.247 4.320 0.002 0.000 0.206 118 K C 2.072 178.705 176.600 0.055 0.000 1.049 118 K CA 0.946 57.270 56.287 0.062 0.000 0.933 118 K CB -0.257 32.313 32.500 0.117 0.000 0.717 118 K HN 0.396 nan 8.250 nan 0.000 0.442 119 I N 0.946 121.576 120.570 0.100 0.000 2.252 119 I HA -0.261 3.910 4.170 0.002 0.000 0.245 119 I C 2.372 178.527 176.117 0.063 0.000 1.102 119 I CA 0.903 62.259 61.300 0.092 0.000 1.385 119 I CB -0.239 37.820 38.000 0.099 0.000 1.064 119 I HN 0.091 nan 8.210 nan 0.000 0.414 120 M N 0.143 119.786 119.600 0.072 0.000 2.159 120 M HA -0.170 4.311 4.480 0.002 0.000 0.263 120 M C 2.427 178.791 176.300 0.106 0.000 1.063 120 M CA 1.857 57.215 55.300 0.097 0.000 1.110 120 M CB -0.991 31.690 32.600 0.136 0.000 1.374 120 M HN 0.235 nan 8.290 nan 0.000 0.411 121 I N 0.099 120.654 120.570 -0.025 0.000 2.179 121 I HA -0.304 3.867 4.170 0.002 0.000 0.242 121 I C 2.585 178.588 176.117 -0.190 0.000 1.088 121 I CA 1.489 62.607 61.300 -0.303 0.000 1.357 121 I CB -0.403 37.328 38.000 -0.449 0.000 1.051 121 I HN 0.383 nan 8.210 nan 0.000 0.409 122 E N 1.466 121.585 120.200 -0.135 0.000 2.031 122 E HA -0.233 4.118 4.350 0.002 0.000 0.193 122 E C 2.301 178.775 176.600 -0.211 0.000 0.994 122 E CA 1.538 57.834 56.400 -0.174 0.000 0.800 122 E CB -0.072 29.594 29.700 -0.057 0.000 0.752 122 E HN 0.443 nan 8.360 nan 0.000 0.447 123 I N 0.646 121.160 120.570 -0.093 0.000 2.286 123 I HA -0.163 4.008 4.170 0.002 0.000 0.248 123 I C 2.527 178.600 176.117 -0.073 0.000 1.115 123 I CA 1.074 62.334 61.300 -0.067 0.000 1.392 123 I CB -0.511 37.501 38.000 0.021 0.000 1.065 123 I HN 0.272 nan 8.210 nan 0.000 0.418 124 G N 0.583 109.353 108.800 -0.051 0.000 2.418 124 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 124 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 124 G C 1.737 176.585 174.900 -0.086 0.000 1.158 124 G CA 0.815 45.900 45.100 -0.025 0.000 0.771 124 G HN 0.491 nan 8.290 nan 0.000 0.545 125 G N -0.036 108.654 108.800 -0.184 0.000 2.418 125 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 125 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 125 G C 1.532 176.261 174.900 -0.285 0.000 1.158 125 G CA 1.164 46.106 45.100 -0.263 0.000 0.771 125 G HN 0.603 nan 8.290 nan 0.000 0.545 126 H N -0.165 118.780 119.070 -0.207 0.000 2.395 126 H HA 0.144 4.701 4.556 0.001 0.000 0.299 126 H C 2.544 177.805 175.328 -0.112 0.000 1.070 126 H CA 0.834 56.763 56.048 -0.198 0.000 1.356 126 H CB 0.071 29.615 29.762 -0.364 0.000 1.401 126 H HN 0.307 nan 8.280 nan 0.000 0.524 127 I N 0.654 121.225 120.570 0.001 0.000 2.252 127 I HA -0.254 3.917 4.170 0.002 0.000 0.245 127 I C 2.471 178.584 176.117 -0.008 0.000 1.102 127 I CA 1.246 62.543 61.300 -0.005 0.000 1.385 127 I CB -0.161 37.828 38.000 -0.019 0.000 1.064 127 I HN 0.190 nan 8.210 nan 0.000 0.414 128 K N 1.214 121.598 120.400 -0.027 0.000 2.057 128 K HA -0.267 4.054 4.320 0.002 0.000 0.207 128 K C 2.201 178.792 176.600 -0.015 0.000 1.049 128 K CA 1.644 57.917 56.287 -0.024 0.000 0.931 128 K CB 0.045 32.521 32.500 -0.039 0.000 0.714 128 K HN -0.040 nan 8.250 nan 0.000 0.440 129 K N 0.791 121.179 120.400 -0.020 0.000 2.031 129 K HA -0.044 4.277 4.320 0.002 0.000 0.205 129 K C 1.548 178.158 176.600 0.017 0.000 1.049 129 K CA 1.705 57.990 56.287 -0.004 0.000 0.939 129 K CB 0.051 32.549 32.500 -0.003 0.000 0.717 129 K HN 0.188 nan 8.250 nan 0.000 0.438 130 N N -0.961 117.755 118.700 0.027 0.000 2.454 130 N HA 0.080 4.821 4.740 0.002 0.000 0.177 130 N C -0.253 175.273 175.510 0.027 0.000 1.049 130 N CA 0.858 53.928 53.050 0.033 0.000 0.887 130 N CB 0.635 39.148 38.487 0.043 0.000 1.095 130 N HN 0.393 nan 8.380 nan 0.000 0.446 131 C N -0.949 118.364 119.300 0.023 0.000 2.891 131 C HA 0.402 4.863 4.460 0.002 0.000 0.342 131 C C 0.683 175.688 174.990 0.025 0.000 1.126 131 C CA -1.378 57.655 59.018 0.026 0.000 1.322 131 C CB 0.033 27.788 27.740 0.025 0.000 1.763 131 C HN 0.392 nan 8.230 nan 0.000 0.491 132 N N 0.673 119.404 118.700 0.052 0.000 2.231 132 N HA -0.255 4.486 4.740 0.002 0.000 0.232 132 N C 0.700 176.269 175.510 0.098 0.000 1.357 132 N CA 1.168 54.263 53.050 0.076 0.000 0.795 132 N CB -0.304 38.228 38.487 0.076 0.000 1.266 132 N HN 1.143 nan 8.380 nan 0.000 0.616 133 A N 0.196 123.059 122.820 0.072 0.000 2.351 133 A HA 0.416 4.737 4.320 0.002 0.000 0.257 133 A C -0.107 177.512 177.584 0.058 0.000 1.087 133 A CA -0.311 51.771 52.037 0.075 0.000 0.798 133 A CB 0.269 19.291 19.000 0.036 0.000 1.033 133 A HN 0.245 nan 8.150 nan 0.000 0.488 134 F N 2.682 122.530 119.950 -0.170 0.000 2.411 134 F HA 0.536 5.064 4.527 0.002 0.000 0.350 134 F C -0.485 175.179 175.800 -0.228 0.000 1.114 134 F CA -1.078 56.712 58.000 -0.350 0.000 1.135 134 F CB 0.716 39.095 39.000 -1.036 0.000 1.120 134 F HN 0.293 nan 8.300 nan 0.000 0.495 135 I N 7.977 128.108 120.570 -0.731 0.000 2.378 135 I HA 0.363 4.533 4.170 0.002 0.000 0.291 135 I C -0.352 175.423 176.117 -0.571 0.000 0.992 135 I CA -0.864 60.156 61.300 -0.466 0.000 1.154 135 I CB 1.301 39.132 38.000 -0.282 0.000 1.315 135 I HN 0.505 nan 8.210 nan 0.000 0.448 136 I N 6.185 126.561 120.570 -0.323 0.000 2.389 136 I HA 0.393 4.564 4.170 0.002 0.000 0.288 136 I C -0.320 175.718 176.117 -0.132 0.000 0.999 136 I CA -0.814 60.356 61.300 -0.218 0.000 1.129 136 I CB 2.131 40.068 38.000 -0.106 0.000 1.288 136 I HN 0.146 nan 8.210 nan 0.000 0.444 137 V N 7.212 127.052 119.914 -0.122 0.000 2.427 137 V HA 0.260 4.381 4.120 0.002 0.000 0.286 137 V C 0.602 176.662 176.094 -0.057 0.000 1.034 137 V CA -0.289 61.957 62.300 -0.090 0.000 0.893 137 V CB 1.849 33.603 31.823 -0.115 0.000 0.982 137 V HN 0.624 nan 8.190 nan 0.000 0.452 138 V N 1.861 121.755 119.914 -0.033 0.000 3.359 138 V HA 0.036 4.157 4.120 0.002 0.000 0.245 138 V C 1.066 177.166 176.094 0.011 0.000 1.247 138 V CA 0.394 62.691 62.300 -0.006 0.000 1.145 138 V CB 0.420 32.243 31.823 -0.001 0.000 0.906 138 V HN 0.922 nan 8.190 nan 0.000 0.464 139 T N 3.084 117.636 114.554 -0.004 0.000 2.849 139 T HA -0.007 4.344 4.350 0.002 0.000 0.289 139 T C 0.222 174.923 174.700 0.001 0.000 1.010 139 T CA 0.571 62.670 62.100 -0.001 0.000 1.161 139 T CB -0.170 68.694 68.868 -0.007 0.000 0.989 139 T HN 0.255 nan 8.240 nan 0.000 0.523 140 N N 4.135 122.837 118.700 0.004 0.000 2.524 140 N HA 0.290 5.031 4.740 0.002 0.000 0.283 140 N C -2.319 173.178 175.510 -0.022 0.000 1.142 140 N CA -1.548 51.495 53.050 -0.011 0.000 0.984 140 N CB 1.053 39.523 38.487 -0.029 0.000 1.155 140 N HN 0.382 nan 8.380 nan 0.000 0.467 141 P HA 0.106 nan 4.420 nan 0.000 0.282 141 P C 0.888 178.168 177.300 -0.034 0.000 1.274 141 P CA -0.260 62.812 63.100 -0.047 0.000 0.770 141 P CB 1.048 32.711 31.700 -0.062 0.000 0.867 142 V N 3.138 123.053 119.914 0.002 0.000 2.332 142 V HA -0.217 3.904 4.120 0.002 0.000 0.248 142 V C 1.934 178.004 176.094 -0.041 0.000 1.055 142 V CA 2.001 64.303 62.300 0.003 0.000 1.038 142 V CB -0.848 31.017 31.823 0.069 0.000 0.651 142 V HN 0.548 nan 8.190 nan 0.000 0.450 143 D N -0.224 120.162 120.400 -0.023 0.000 2.219 143 D HA -0.096 4.545 4.640 0.002 0.000 0.205 143 D C 2.088 178.346 176.300 -0.071 0.000 0.970 143 D CA 1.148 55.134 54.000 -0.024 0.000 0.851 143 D CB 0.187 40.983 40.800 -0.007 0.000 0.943 143 D HN 0.394 nan 8.370 nan 0.000 0.488 144 V N 1.325 121.190 119.914 -0.081 0.000 2.302 144 V HA -0.172 3.949 4.120 0.002 0.000 0.243 144 V C 2.503 178.506 176.094 -0.152 0.000 1.036 144 V CA 0.979 63.218 62.300 -0.102 0.000 1.020 144 V CB -0.247 31.524 31.823 -0.087 0.000 0.657 144 V HN 0.140 nan 8.190 nan 0.000 0.453 145 M N -0.365 119.159 119.600 -0.128 0.000 2.213 145 M HA -0.101 4.380 4.480 0.002 0.000 0.263 145 M C 2.361 178.543 176.300 -0.197 0.000 1.062 145 M CA 1.393 56.620 55.300 -0.123 0.000 1.105 145 M CB -1.168 31.390 32.600 -0.071 0.000 1.385 145 M HN 0.339 nan 8.290 nan 0.000 0.417 146 V N 0.363 120.113 119.914 -0.273 0.000 2.407 146 V HA -0.291 3.830 4.120 0.002 0.000 0.248 146 V C 2.343 178.009 176.094 -0.713 0.000 1.055 146 V CA 2.227 64.270 62.300 -0.428 0.000 1.049 146 V CB -0.392 31.181 31.823 -0.416 0.000 0.662 146 V HN 0.581 nan 8.190 nan 0.000 0.455 147 Q N -0.811 118.492 119.800 -0.827 0.000 2.123 147 Q HA -0.133 4.208 4.340 0.002 0.000 0.199 147 Q C 2.200 178.002 176.000 -0.331 0.000 0.966 147 Q CA 1.869 57.236 55.803 -0.727 0.000 0.845 147 Q CB -0.140 28.384 28.738 -0.356 0.000 0.907 147 Q HN 0.700 nan 8.270 nan 0.000 0.439 148 L N 0.220 121.268 121.223 -0.292 0.000 2.017 148 L HA -0.214 4.127 4.340 0.002 0.000 0.208 148 L C 2.432 179.025 176.870 -0.462 0.000 1.073 148 L CA 0.693 55.323 54.840 -0.351 0.000 0.745 148 L CB -0.519 41.452 42.059 -0.147 0.000 0.894 148 L HN 0.315 nan 8.230 nan 0.000 0.432 149 L N -0.767 120.320 121.223 -0.227 0.000 2.083 149 L HA -0.248 4.093 4.340 0.002 0.000 0.209 149 L C 2.620 179.420 176.870 -0.117 0.000 1.083 149 L CA 1.712 56.477 54.840 -0.125 0.000 0.752 149 L CB -0.823 41.185 42.059 -0.085 0.000 0.899 149 L HN 0.294 nan 8.230 nan 0.000 0.433 150 H N -0.829 118.093 119.070 -0.247 0.000 2.319 150 H HA -0.216 4.341 4.556 0.001 0.000 0.299 150 H C 2.019 177.280 175.328 -0.113 0.000 1.092 150 H CA 2.198 58.162 56.048 -0.140 0.000 1.302 150 H CB 0.254 29.963 29.762 -0.088 0.000 1.373 150 H HN 0.518 nan 8.280 nan 0.000 0.497 151 Q N -0.692 118.899 119.800 -0.347 0.000 2.084 151 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 151 Q C 2.131 177.989 176.000 -0.236 0.000 0.978 151 Q CA 1.301 56.884 55.803 -0.367 0.000 0.844 151 Q CB 0.034 28.567 28.738 -0.342 0.000 0.898 151 Q HN 0.682 nan 8.270 nan 0.000 0.426 152 H N -0.915 118.098 119.070 -0.095 0.000 2.512 152 H HA 0.055 4.612 4.556 0.001 0.000 0.279 152 H C 2.288 177.560 175.328 -0.093 0.000 0.999 152 H CA 1.403 57.400 56.048 -0.084 0.000 1.283 152 H CB 0.036 29.755 29.762 -0.071 0.000 1.421 152 H HN 0.267 nan 8.280 nan 0.000 0.554 153 S N -0.774 114.924 115.700 -0.003 0.000 2.458 153 S HA 0.138 4.609 4.470 0.002 0.000 0.223 153 S C 1.934 176.512 174.600 -0.037 0.000 1.019 153 S CA 0.660 58.847 58.200 -0.021 0.000 0.937 153 S CB 0.081 63.270 63.200 -0.018 0.000 0.788 153 S HN 0.525 nan 8.310 nan 0.000 0.511 154 G N 1.217 109.969 108.800 -0.080 0.000 2.162 154 G HA2 -0.278 3.683 3.960 0.002 0.000 0.260 154 G HA3 -0.278 3.683 3.960 0.002 0.000 0.260 154 G C 0.276 175.159 174.900 -0.029 0.000 0.976 154 G CA 0.378 45.429 45.100 -0.080 0.000 0.655 154 G HN 1.615 nan 8.290 nan 0.000 0.533 155 V N -1.738 118.188 119.914 0.021 0.000 3.051 155 V HA 0.686 4.807 4.120 0.002 0.000 0.306 155 V C -1.121 175.076 176.094 0.171 0.000 1.083 155 V CA -1.772 60.579 62.300 0.084 0.000 1.104 155 V CB 0.667 32.535 31.823 0.075 0.000 1.027 155 V HN 0.106 nan 8.190 nan 0.000 0.483 156 P HA 0.179 nan 4.420 nan 0.000 0.270 156 P C 0.539 177.944 177.300 0.175 0.000 1.223 156 P CA -0.380 62.818 63.100 0.164 0.000 0.785 156 P CB 0.339 32.105 31.700 0.110 0.000 0.923 157 K N 2.140 122.621 120.400 0.135 0.000 2.209 157 K HA -0.150 4.171 4.320 0.002 0.000 0.204 157 K C 0.854 177.430 176.600 -0.041 0.000 1.048 157 K CA 1.498 57.751 56.287 -0.056 0.000 0.940 157 K CB -0.576 31.870 32.500 -0.090 0.000 0.729 157 K HN 0.393 nan 8.250 nan 0.000 0.451 158 N N 0.853 119.577 118.700 0.041 0.000 2.461 158 N HA -0.049 4.692 4.740 0.002 0.000 0.188 158 N C 0.464 176.083 175.510 0.181 0.000 1.134 158 N CA 0.274 53.378 53.050 0.089 0.000 0.878 158 N CB 0.325 38.869 38.487 0.095 0.000 0.972 158 N HN 0.126 nan 8.380 nan 0.000 0.456 159 K N 0.488 120.960 120.400 0.121 0.000 2.413 159 K HA 0.332 4.653 4.320 0.002 0.000 0.204 159 K C -0.256 176.199 176.600 -0.241 0.000 1.041 159 K CA -0.189 56.169 56.287 0.119 0.000 1.082 159 K CB 1.241 33.818 32.500 0.128 0.000 0.871 159 K HN 0.261 nan 8.250 nan 0.000 0.535 160 I N 1.235 121.682 120.570 -0.206 0.000 2.607 160 I HA 0.407 4.578 4.170 0.002 0.000 0.290 160 I C -1.408 174.624 176.117 -0.142 0.000 1.129 160 I CA -1.106 60.019 61.300 -0.292 0.000 1.042 160 I CB 1.403 39.340 38.000 -0.105 0.000 1.242 160 I HN -0.020 nan 8.210 nan 0.000 0.421 161 I N 3.771 124.204 120.570 -0.227 0.000 3.074 161 I HA 0.915 5.086 4.170 0.002 0.000 0.310 161 I C -0.509 175.570 176.117 -0.063 0.000 1.153 161 I CA -0.896 60.379 61.300 -0.042 0.000 0.993 161 I CB 2.134 40.132 38.000 -0.005 0.000 1.237 161 I HN 0.559 nan 8.210 nan 0.000 0.443 162 G N 2.516 111.317 108.800 0.001 0.000 2.420 162 G HA2 0.571 4.532 3.960 0.002 0.000 0.331 162 G HA3 0.571 4.532 3.960 0.002 0.000 0.331 162 G C -1.221 173.653 174.900 -0.044 0.000 1.168 162 G CA -0.798 44.282 45.100 -0.034 0.000 0.936 162 G HN 0.668 nan 8.290 nan 0.000 0.479 163 L N 2.165 123.346 121.223 -0.070 0.000 2.453 163 L HA 0.591 4.932 4.340 0.002 0.000 0.272 163 L C 0.923 177.641 176.870 -0.253 0.000 1.182 163 L CA 1.755 56.517 54.840 -0.129 0.000 0.858 163 L CB 0.984 42.974 42.059 -0.116 0.000 1.120 163 L HN 0.765 nan 8.230 nan 0.000 0.474 164 G N 2.444 111.042 108.800 -0.336 0.000 3.958 164 G HA2 0.083 4.044 3.960 0.002 0.000 0.127 164 G HA3 0.083 4.044 3.960 0.002 0.000 0.127 164 G C 0.818 175.503 174.900 -0.357 0.000 1.260 164 G CA 0.231 45.004 45.100 -0.546 0.000 1.105 164 G HN 0.876 nan 8.290 nan 0.000 0.431 165 G N 0.846 109.533 108.800 -0.189 0.000 2.432 165 G HA2 0.011 3.972 3.960 0.002 0.000 0.219 165 G HA3 0.011 3.972 3.960 0.002 0.000 0.219 165 G C 1.714 176.529 174.900 -0.141 0.000 1.135 165 G CA 1.916 46.932 45.100 -0.141 0.000 0.767 165 G HN 0.524 nan 8.290 nan 0.000 0.550 166 V N 0.603 120.436 119.914 -0.135 0.000 2.343 166 V HA -0.129 3.992 4.120 0.002 0.000 0.247 166 V C 2.637 178.660 176.094 -0.118 0.000 1.051 166 V CA 1.647 63.879 62.300 -0.113 0.000 1.036 166 V CB -0.394 31.378 31.823 -0.086 0.000 0.654 166 V HN 0.380 nan 8.190 nan 0.000 0.451 167 L N 0.329 121.464 121.223 -0.147 0.000 2.005 167 L HA -0.117 4.224 4.340 0.002 0.000 0.207 167 L C 2.132 178.944 176.870 -0.097 0.000 1.072 167 L CA 2.073 56.837 54.840 -0.127 0.000 0.744 167 L CB -0.997 40.968 42.059 -0.157 0.000 0.895 167 L HN 0.278 nan 8.230 nan 0.000 0.433 168 D N -0.719 119.623 120.400 -0.096 0.000 2.117 168 D HA -0.172 4.469 4.640 0.002 0.000 0.197 168 D C 2.123 178.383 176.300 -0.066 0.000 0.987 168 D CA 2.067 56.045 54.000 -0.037 0.000 0.829 168 D CB -0.331 40.468 40.800 -0.002 0.000 0.961 168 D HN 0.583 nan 8.370 nan 0.000 0.460 169 T N -0.922 113.578 114.554 -0.091 0.000 2.995 169 T HA -0.110 4.241 4.350 0.002 0.000 0.269 169 T C 2.054 176.701 174.700 -0.089 0.000 1.091 169 T CA 1.475 63.520 62.100 -0.092 0.000 1.128 169 T CB -0.280 68.518 68.868 -0.117 0.000 0.891 169 T HN 0.101 nan 8.240 nan 0.000 0.492 170 S N 1.767 117.408 115.700 -0.098 0.000 2.382 170 S HA -0.139 4.332 4.470 0.002 0.000 0.228 170 S C 2.181 176.694 174.600 -0.146 0.000 1.027 170 S CA 0.682 58.821 58.200 -0.102 0.000 0.991 170 S CB -0.418 62.716 63.200 -0.111 0.000 0.823 170 S HN 0.446 nan 8.310 nan 0.000 0.469 171 R N 0.886 121.271 120.500 -0.192 0.000 2.070 171 R HA 0.189 4.530 4.340 0.002 0.000 0.233 171 R C 2.370 178.432 176.300 -0.396 0.000 1.137 171 R CA 1.266 57.129 56.100 -0.394 0.000 0.945 171 R CB -1.214 28.969 30.300 -0.196 0.000 0.845 171 R HN 0.430 nan 8.270 nan 0.000 0.430 172 L N 1.354 122.514 121.223 -0.105 0.000 1.989 172 L HA -0.188 4.152 4.340 0.002 0.000 0.211 172 L C 1.509 178.390 176.870 0.018 0.000 1.071 172 L CA 1.946 56.805 54.840 0.032 0.000 0.749 172 L CB -0.456 41.614 42.059 0.019 0.000 0.890 172 L HN 0.057 nan 8.230 nan 0.000 0.431 173 K N -1.728 118.659 120.400 -0.022 0.000 2.032 173 K HA -0.265 4.056 4.320 0.002 0.000 0.209 173 K C 2.159 178.746 176.600 -0.021 0.000 1.048 173 K CA 2.098 58.377 56.287 -0.014 0.000 0.927 173 K CB -0.649 31.841 32.500 -0.017 0.000 0.712 173 K HN 0.343 nan 8.250 nan 0.000 0.441 174 Y N 0.653 120.849 120.300 -0.173 0.000 2.114 174 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 174 Y C 1.917 177.779 175.900 -0.063 0.000 1.143 174 Y CA 1.475 59.472 58.100 -0.171 0.000 1.135 174 Y CB -0.467 37.825 38.460 -0.281 0.000 0.980 174 Y HN 0.091 nan 8.280 nan 0.000 0.499 175 Y N -0.610 119.700 120.300 0.017 0.000 2.165 175 Y HA -0.288 4.263 4.550 0.002 0.000 0.286 175 Y C 2.495 178.335 175.900 -0.100 0.000 1.155 175 Y CA 1.165 59.240 58.100 -0.041 0.000 1.164 175 Y CB -0.383 38.114 38.460 0.061 0.000 0.978 175 Y HN 0.100 nan 8.280 nan 0.000 0.513 176 I N -0.152 120.463 120.570 0.075 0.000 2.252 176 I HA -0.306 3.865 4.170 0.002 0.000 0.245 176 I C 2.634 178.698 176.117 -0.088 0.000 1.102 176 I CA 1.528 62.829 61.300 0.002 0.000 1.385 176 I CB -0.520 37.484 38.000 0.006 0.000 1.064 176 I HN 0.251 nan 8.210 nan 0.000 0.414 177 S N 0.379 115.993 115.700 -0.144 0.000 2.399 177 S HA -0.221 4.250 4.470 0.002 0.000 0.231 177 S C 1.978 176.456 174.600 -0.203 0.000 1.022 177 S CA 0.905 58.997 58.200 -0.180 0.000 0.983 177 S CB -0.284 62.798 63.200 -0.197 0.000 0.803 177 S HN 0.384 nan 8.310 nan 0.000 0.480 178 Q N 1.413 121.049 119.800 -0.274 0.000 2.123 178 Q HA 0.079 4.420 4.340 0.002 0.000 0.199 178 Q C 2.169 178.110 176.000 -0.098 0.000 0.966 178 Q CA 1.614 57.287 55.803 -0.216 0.000 0.845 178 Q CB -0.560 28.021 28.738 -0.260 0.000 0.907 178 Q HN 0.661 nan 8.270 nan 0.000 0.439 179 K N 0.920 121.278 120.400 -0.069 0.000 2.057 179 K HA -0.045 4.276 4.320 0.002 0.000 0.207 179 K C 1.728 178.311 176.600 -0.028 0.000 1.049 179 K CA 1.111 57.377 56.287 -0.035 0.000 0.931 179 K CB -0.256 32.233 32.500 -0.019 0.000 0.714 179 K HN 0.178 nan 8.250 nan 0.000 0.440 180 L N 0.128 121.321 121.223 -0.049 0.000 2.592 180 L HA 0.122 4.463 4.340 0.002 0.000 0.227 180 L C 0.183 177.043 176.870 -0.016 0.000 1.127 180 L CA -0.019 54.803 54.840 -0.030 0.000 0.884 180 L CB -0.448 41.547 42.059 -0.106 0.000 1.065 180 L HN 0.318 nan 8.230 nan 0.000 0.457 181 N N 0.833 119.512 118.700 -0.036 0.000 2.725 181 N HA -0.160 4.581 4.740 0.002 0.000 0.251 181 N C -0.651 174.848 175.510 -0.018 0.000 1.031 181 N CA 0.844 53.879 53.050 -0.025 0.000 0.720 181 N CB -0.877 37.609 38.487 -0.002 0.000 0.930 181 N HN 0.278 nan 8.380 nan 0.000 0.543 182 V N -3.771 116.118 119.914 -0.042 0.000 3.074 182 V HA 0.606 4.727 4.120 0.002 0.000 0.314 182 V C 1.030 177.102 176.094 -0.037 0.000 1.117 182 V CA -1.253 61.029 62.300 -0.031 0.000 1.014 182 V CB 1.756 33.554 31.823 -0.043 0.000 1.057 182 V HN 0.273 nan 8.190 nan 0.000 0.438 183 C N 4.380 123.671 119.300 -0.015 0.000 2.523 183 C HA 0.254 4.715 4.460 0.002 0.000 0.406 183 C C -0.352 174.632 174.990 -0.010 0.000 1.449 183 C CA 0.007 59.023 59.018 -0.003 0.000 1.588 183 C CB 0.129 27.873 27.740 0.007 0.000 2.514 183 C HN 0.921 nan 8.230 nan 0.000 0.606 184 P HA -0.165 nan 4.420 nan 0.000 0.216 184 P C 1.657 178.967 177.300 0.017 0.000 1.157 184 P CA 1.473 64.589 63.100 0.026 0.000 0.880 184 P CB -0.037 31.758 31.700 0.159 0.000 0.791 185 R N -0.260 120.252 120.500 0.019 0.000 2.193 185 R HA -0.112 4.229 4.340 0.002 0.000 0.229 185 R C 1.317 177.617 176.300 0.000 0.000 1.110 185 R CA 1.342 57.446 56.100 0.007 0.000 0.988 185 R CB -0.926 29.379 30.300 0.008 0.000 0.871 185 R HN 0.079 nan 8.270 nan 0.000 0.458 186 D N -0.653 119.744 120.400 -0.005 0.000 2.363 186 D HA -0.007 4.634 4.640 0.002 0.000 0.220 186 D C -0.300 175.984 176.300 -0.027 0.000 0.994 186 D CA 0.447 54.441 54.000 -0.009 0.000 0.890 186 D CB 0.283 41.078 40.800 -0.008 0.000 0.906 186 D HN -0.008 nan 8.370 nan 0.000 0.530 187 V N 1.591 121.483 119.914 -0.036 0.000 2.465 187 V HA 0.227 4.348 4.120 0.002 0.000 0.279 187 V C 0.392 176.480 176.094 -0.009 0.000 1.045 187 V CA -0.692 61.583 62.300 -0.042 0.000 0.938 187 V CB 1.529 33.318 31.823 -0.056 0.000 0.986 187 V HN -0.016 nan 8.190 nan 0.000 0.467 188 N N 2.390 121.100 118.700 0.016 0.000 2.319 188 N HA 0.875 5.616 4.740 0.002 0.000 0.305 188 N C -0.803 174.758 175.510 0.086 0.000 1.103 188 N CA -0.124 52.951 53.050 0.041 0.000 0.815 188 N CB 2.262 40.794 38.487 0.076 0.000 1.288 188 N HN 0.930 nan 8.380 nan 0.000 0.493 189 A N 1.344 124.202 122.820 0.063 0.000 2.597 189 A HA 0.539 4.860 4.320 0.002 0.000 0.292 189 A C -1.957 175.620 177.584 -0.012 0.000 1.057 189 A CA -0.558 51.551 52.037 0.120 0.000 0.674 189 A CB 0.810 19.845 19.000 0.057 0.000 1.278 189 A HN 0.782 nan 8.150 nan 0.000 0.416 190 H N -0.191 118.889 119.070 0.017 0.000 2.547 190 H HA 0.724 5.281 4.556 0.001 0.000 0.342 190 H C -0.931 174.353 175.328 -0.073 0.000 1.048 190 H CA -0.204 55.821 56.048 -0.040 0.000 1.204 190 H CB 1.451 31.153 29.762 -0.100 0.000 1.493 190 H HN 0.539 nan 8.280 nan 0.000 0.511 191 I N 4.130 124.680 120.570 -0.034 0.000 2.447 191 I HA 0.419 4.590 4.170 0.002 0.000 0.287 191 I C -0.448 175.632 176.117 -0.063 0.000 1.023 191 I CA -0.994 60.266 61.300 -0.067 0.000 1.083 191 I CB 1.510 39.454 38.000 -0.094 0.000 1.245 191 I HN 0.372 nan 8.210 nan 0.000 0.434 192 V N 2.079 121.948 119.914 -0.075 0.000 3.156 192 V HA 1.015 5.136 4.120 0.002 0.000 0.311 192 V C 0.535 176.462 176.094 -0.278 0.000 1.208 192 V CA 0.329 62.570 62.300 -0.097 0.000 1.063 192 V CB 1.122 32.950 31.823 0.008 0.000 1.098 192 V HN 0.973 nan 8.190 nan 0.000 0.452 193 G N 0.148 108.633 108.800 -0.526 0.000 4.890 193 G HA2 0.220 4.181 3.960 0.002 0.000 0.221 193 G HA3 0.220 4.181 3.960 0.002 0.000 0.221 193 G C 0.396 174.972 174.900 -0.541 0.000 1.472 193 G CA 0.538 45.004 45.100 -1.056 0.000 0.962 193 G HN 2.600 nan 8.290 nan 0.000 0.671 194 A N -1.030 121.600 122.820 -0.317 0.000 2.606 194 A HA 0.684 5.005 4.320 0.002 0.000 0.293 194 A C -0.671 176.886 177.584 -0.045 0.000 1.082 194 A CA 0.545 52.486 52.037 -0.160 0.000 0.685 194 A CB 1.176 20.078 19.000 -0.164 0.000 1.284 194 A HN 1.626 nan 8.150 nan 0.000 0.408 195 H N 0.097 119.100 119.070 -0.111 0.000 2.607 195 H HA 0.595 5.152 4.556 0.003 0.000 0.367 195 H C 0.794 176.073 175.328 -0.083 0.000 1.181 195 H CA 1.100 57.097 56.048 -0.085 0.000 1.402 195 H CB 1.002 30.725 29.762 -0.066 0.000 1.474 195 H HN 2.159 nan 8.280 nan 0.000 0.596 196 G N 2.638 111.282 108.800 -0.261 0.000 2.631 196 G HA2 -0.258 3.703 3.960 0.002 0.000 0.504 196 G HA3 -0.258 3.703 3.960 0.002 0.000 0.504 196 G C 0.490 175.315 174.900 -0.125 0.000 1.306 196 G CA -0.064 44.897 45.100 -0.231 0.000 0.897 196 G HN 0.649 nan 8.290 nan 0.000 0.520 197 N N 0.146 118.784 118.700 -0.104 0.000 2.443 197 N HA -0.029 4.712 4.740 0.002 0.000 0.184 197 N C 1.741 177.215 175.510 -0.061 0.000 1.037 197 N CA 1.189 54.197 53.050 -0.069 0.000 0.896 197 N CB -0.000 38.452 38.487 -0.057 0.000 0.959 197 N HN 0.444 nan 8.380 nan 0.000 0.442 198 K N 0.629 120.982 120.400 -0.078 0.000 2.410 198 K HA 0.145 4.466 4.320 0.002 0.000 0.200 198 K C 0.492 177.028 176.600 -0.106 0.000 1.023 198 K CA -0.188 56.048 56.287 -0.084 0.000 1.149 198 K CB -0.338 32.103 32.500 -0.097 0.000 0.859 198 K HN 0.425 nan 8.250 nan 0.000 0.514 199 M N -0.310 119.233 119.600 -0.094 0.000 2.245 199 M HA 0.044 4.525 4.480 0.002 0.000 0.335 199 M C -0.129 176.107 176.300 -0.106 0.000 1.155 199 M CA 0.385 55.624 55.300 -0.102 0.000 1.055 199 M CB 0.209 32.774 32.600 -0.058 0.000 1.670 199 M HN -0.338 nan 8.290 nan 0.000 0.447 200 V N 5.340 125.179 119.914 -0.126 0.000 2.333 200 V HA 0.297 4.418 4.120 0.002 0.000 0.274 200 V C -0.204 175.828 176.094 -0.103 0.000 1.028 200 V CA -0.596 61.647 62.300 -0.094 0.000 0.851 200 V CB 0.732 32.511 31.823 -0.074 0.000 1.000 200 V HN 0.696 nan 8.190 nan 0.000 0.456 201 L N 6.575 127.704 121.223 -0.157 0.000 2.260 201 L HA 0.421 4.762 4.340 0.002 0.000 0.289 201 L C -0.035 176.724 176.870 -0.185 0.000 1.057 201 L CA 0.305 54.956 54.840 -0.314 0.000 0.811 201 L CB 1.050 42.665 42.059 -0.741 0.000 1.184 201 L HN 0.487 nan 8.230 nan 0.000 0.429 202 L N 4.725 125.923 121.223 -0.043 0.000 2.315 202 L HA 0.272 4.613 4.340 0.002 0.000 0.278 202 L C 1.555 178.566 176.870 0.235 0.000 1.088 202 L CA -0.319 54.610 54.840 0.147 0.000 0.899 202 L CB 0.531 42.728 42.059 0.229 0.000 1.277 202 L HN 0.671 nan 8.230 nan 0.000 0.431 203 K N 2.432 123.014 120.400 0.303 0.000 2.113 203 K HA -0.219 4.102 4.320 0.002 0.000 0.208 203 K C 2.016 178.756 176.600 0.234 0.000 1.047 203 K CA 1.567 58.096 56.287 0.403 0.000 0.928 203 K CB 0.102 32.846 32.500 0.406 0.000 0.716 203 K HN 0.462 nan 8.250 nan 0.000 0.446 204 R N -0.708 119.892 120.500 0.167 0.000 2.237 204 R HA -0.117 4.224 4.340 0.002 0.000 0.219 204 R C 0.599 176.823 176.300 -0.127 0.000 1.080 204 R CA 1.196 57.292 56.100 -0.006 0.000 0.995 204 R CB 0.038 30.279 30.300 -0.098 0.000 0.875 204 R HN 0.278 nan 8.270 nan 0.000 0.462 205 Y N -0.209 120.133 120.300 0.071 0.000 2.658 205 Y HA 0.304 4.855 4.550 0.001 0.000 0.276 205 Y C -0.234 175.739 175.900 0.121 0.000 1.167 205 Y CA -0.425 57.703 58.100 0.047 0.000 1.230 205 Y CB 0.496 38.936 38.460 -0.034 0.000 1.144 205 Y HN -0.082 nan 8.280 nan 0.000 0.529 206 I N 1.146 121.839 120.570 0.206 0.000 2.353 206 I HA 0.318 4.489 4.170 0.002 0.000 0.293 206 I C 0.160 176.342 176.117 0.109 0.000 0.992 206 I CA -0.408 60.992 61.300 0.167 0.000 1.268 206 I CB 1.341 39.442 38.000 0.168 0.000 1.387 206 I HN 0.061 nan 8.210 nan 0.000 0.478 207 T N 1.836 116.442 114.554 0.086 0.000 2.906 207 T HA 0.617 4.968 4.350 0.002 0.000 0.295 207 T C 0.051 174.740 174.700 -0.019 0.000 1.075 207 T CA -0.626 61.505 62.100 0.053 0.000 1.005 207 T CB 2.389 71.303 68.868 0.077 0.000 1.136 207 T HN 0.212 nan 8.240 nan 0.000 0.498 208 V N -0.157 119.719 119.914 -0.063 0.000 3.368 208 V HA 0.241 4.362 4.120 0.002 0.000 0.255 208 V C -1.559 174.525 176.094 -0.016 0.000 1.466 208 V CA -0.378 61.816 62.300 -0.178 0.000 1.095 208 V CB -0.667 30.755 31.823 -0.669 0.000 0.899 208 V HN 0.679 nan 8.190 nan 0.000 0.440 209 P HA -0.039 nan 4.420 nan 0.000 0.314 209 P C 0.847 178.266 177.300 0.199 0.000 1.376 209 P CA 0.454 63.624 63.100 0.116 0.000 0.821 209 P CB 0.056 31.795 31.700 0.065 0.000 1.691 210 Q N -1.034 118.847 119.800 0.136 0.000 1.886 210 Q HA -0.377 3.964 4.340 0.002 0.000 0.150 210 Q C 1.550 177.605 176.000 0.092 0.000 1.515 210 Q CA 2.679 58.538 55.803 0.094 0.000 1.422 210 Q CB -1.798 26.971 28.738 0.050 0.000 1.524 210 Q HN 0.581 nan 8.270 nan 0.000 0.768 211 E N -1.422 118.843 120.200 0.107 0.000 2.110 211 E HA -0.154 4.197 4.350 0.002 0.000 0.193 211 E C 1.582 178.139 176.600 -0.071 0.000 0.988 211 E CA 1.364 57.761 56.400 -0.006 0.000 0.804 211 E CB -0.273 29.388 29.700 -0.065 0.000 0.745 211 E HN 0.521 nan 8.360 nan 0.000 0.458 212 F N 0.731 120.683 119.950 0.003 0.000 2.234 212 F HA -0.093 4.435 4.527 0.002 0.000 0.299 212 F C 2.172 177.971 175.800 -0.003 0.000 1.087 212 F CA 0.748 58.749 58.000 0.002 0.000 1.340 212 F CB -0.244 38.760 39.000 0.007 0.000 1.031 212 F HN -0.027 nan 8.300 nan 0.000 0.500 213 I N -0.194 120.472 120.570 0.160 0.000 2.202 213 I HA -0.280 3.891 4.170 0.002 0.000 0.242 213 I C 2.038 178.176 176.117 0.034 0.000 1.091 213 I CA 0.960 62.306 61.300 0.077 0.000 1.368 213 I CB -0.537 37.495 38.000 0.053 0.000 1.058 213 I HN 0.072 nan 8.210 nan 0.000 0.410 214 N N 1.232 119.943 118.700 0.018 0.000 2.104 214 N HA -0.174 4.567 4.740 0.002 0.000 0.190 214 N C 1.360 176.858 175.510 -0.021 0.000 1.024 214 N CA 1.268 54.314 53.050 -0.008 0.000 0.853 214 N CB -0.605 37.870 38.487 -0.020 0.000 1.008 214 N HN 0.332 nan 8.380 nan 0.000 0.424 215 N N 1.308 119.985 118.700 -0.038 0.000 2.521 215 N HA 0.016 4.757 4.740 0.002 0.000 0.188 215 N C -0.181 175.319 175.510 -0.016 0.000 1.146 215 N CA 0.236 53.255 53.050 -0.051 0.000 0.893 215 N CB 0.234 38.651 38.487 -0.117 0.000 0.975 215 N HN 0.294 nan 8.380 nan 0.000 0.451 219 I N 0.752 121.373 120.570 0.086 0.000 2.722 219 I HA 0.446 4.617 4.170 0.002 0.000 0.292 219 I C -0.557 175.577 176.117 0.028 0.000 1.267 219 I CA -0.199 61.129 61.300 0.047 0.000 1.036 219 I CB 2.227 40.253 38.000 0.042 0.000 1.281 219 I HN 0.104 nan 8.210 nan 0.000 0.423 220 S N 4.036 119.736 115.700 -0.000 0.000 2.687 220 S HA 0.379 4.850 4.470 0.002 0.000 0.283 220 S C 0.517 175.091 174.600 -0.043 0.000 1.170 220 S CA -0.616 57.575 58.200 -0.015 0.000 1.008 220 S CB 1.673 64.862 63.200 -0.018 0.000 1.026 220 S HN 0.679 nan 8.310 nan 0.000 0.541 221 D N 1.307 121.677 120.400 -0.050 0.000 2.123 221 D HA -0.116 4.525 4.640 0.002 0.000 0.196 221 D C 2.162 178.394 176.300 -0.112 0.000 0.992 221 D CA 1.784 55.733 54.000 -0.086 0.000 0.833 221 D CB -0.587 40.175 40.800 -0.063 0.000 0.954 221 D HN 0.718 nan 8.370 nan 0.000 0.455 222 A N 1.206 123.981 122.820 -0.076 0.000 1.902 222 A HA -0.143 4.178 4.320 0.002 0.000 0.217 222 A C 1.373 178.908 177.584 -0.081 0.000 1.181 222 A CA 0.880 52.874 52.037 -0.072 0.000 0.623 222 A CB -0.321 18.652 19.000 -0.045 0.000 0.818 222 A HN 0.193 nan 8.150 nan 0.000 0.443 226 E N 0.845 120.818 120.200 -0.378 0.000 2.085 226 E HA -0.110 4.241 4.350 0.002 0.000 0.194 226 E C 1.947 178.499 176.600 -0.080 0.000 0.994 226 E CA 1.591 57.830 56.400 -0.268 0.000 0.801 226 E CB -0.180 29.433 29.700 -0.145 0.000 0.743 226 E HN 0.609 nan 8.360 nan 0.000 0.453 227 A N 0.991 123.772 122.820 -0.065 0.000 1.902 227 A HA -0.139 4.182 4.320 0.002 0.000 0.217 227 A C 2.349 179.941 177.584 0.014 0.000 1.181 227 A CA 1.108 53.132 52.037 -0.022 0.000 0.623 227 A CB -0.631 18.345 19.000 -0.041 0.000 0.818 227 A HN 0.185 nan 8.150 nan 0.000 0.443 228 I N -1.416 119.174 120.570 0.033 0.000 2.286 228 I HA -0.229 3.942 4.170 0.002 0.000 0.248 228 I C 2.185 178.502 176.117 0.333 0.000 1.115 228 I CA 1.014 62.398 61.300 0.140 0.000 1.392 228 I CB -0.324 37.785 38.000 0.181 0.000 1.065 228 I HN 0.249 nan 8.210 nan 0.000 0.418 229 F N 1.266 121.251 119.950 0.058 0.000 2.102 229 F HA -0.237 4.290 4.527 0.000 0.000 0.298 229 F C 2.373 178.204 175.800 0.052 0.000 1.105 229 F CA 1.260 59.298 58.000 0.064 0.000 1.239 229 F CB -1.154 37.876 39.000 0.049 0.000 0.991 229 F HN 0.143 nan 8.300 nan 0.000 0.474 230 D N -0.483 120.056 120.400 0.231 0.000 2.144 230 D HA -0.156 4.485 4.640 0.002 0.000 0.199 230 D C 2.398 178.751 176.300 0.088 0.000 0.984 230 D CA 0.903 54.976 54.000 0.122 0.000 0.834 230 D CB -0.418 40.425 40.800 0.072 0.000 0.955 230 D HN 0.190 nan 8.370 nan 0.000 0.465 231 R N 0.203 120.748 120.500 0.075 0.000 2.096 231 R HA -0.089 4.252 4.340 0.002 0.000 0.235 231 R C 1.961 178.353 176.300 0.153 0.000 1.127 231 R CA 1.402 57.520 56.100 0.029 0.000 0.968 231 R CB -0.097 30.107 30.300 -0.159 0.000 0.861 231 R HN 0.062 nan 8.270 nan 0.000 0.440 232 T N 0.229 114.922 114.554 0.232 0.000 2.674 232 T HA -0.102 4.249 4.350 0.002 0.000 0.265 232 T C 1.809 176.582 174.700 0.121 0.000 1.039 232 T CA 1.525 63.768 62.100 0.239 0.000 1.150 232 T CB -0.151 68.827 68.868 0.184 0.000 0.864 232 T HN 0.031 nan 8.240 nan 0.000 0.427 233 V N 2.570 122.531 119.914 0.079 0.000 2.332 233 V HA -0.129 3.992 4.120 0.002 0.000 0.248 233 V C 1.833 177.946 176.094 0.032 0.000 1.055 233 V CA 1.411 63.732 62.300 0.036 0.000 1.038 233 V CB -0.485 31.353 31.823 0.024 0.000 0.651 233 V HN 0.496 nan 8.190 nan 0.000 0.450 234 N N -0.601 118.126 118.700 0.045 0.000 2.313 234 N HA 0.023 4.763 4.740 0.002 0.000 0.207 234 N C 1.501 177.035 175.510 0.040 0.000 1.141 234 N CA 0.392 53.459 53.050 0.029 0.000 0.830 234 N CB 0.581 39.081 38.487 0.020 0.000 1.008 234 N HN 0.401 nan 8.380 nan 0.000 0.481 235 T N 0.745 115.342 114.554 0.072 0.000 2.777 235 T HA -0.078 4.273 4.350 0.002 0.000 0.266 235 T C 2.042 176.772 174.700 0.050 0.000 1.040 235 T CA 1.329 63.486 62.100 0.095 0.000 1.141 235 T CB 0.010 68.970 68.868 0.153 0.000 0.868 235 T HN 0.349 nan 8.240 nan 0.000 0.444 236 A N 1.333 124.170 122.820 0.029 0.000 1.883 236 A HA -0.075 4.246 4.320 0.002 0.000 0.217 236 A C 2.228 179.810 177.584 -0.002 0.000 1.186 236 A CA 1.502 53.544 52.037 0.008 0.000 0.624 236 A CB -0.870 18.124 19.000 -0.010 0.000 0.822 236 A HN 0.425 nan 8.150 nan 0.000 0.444 237 L N 0.097 121.316 121.223 -0.006 0.000 2.046 237 L HA -0.145 4.196 4.340 0.002 0.000 0.208 237 L C 2.294 179.157 176.870 -0.010 0.000 1.077 237 L CA 2.707 57.539 54.840 -0.015 0.000 0.747 237 L CB -0.698 41.353 42.059 -0.015 0.000 0.896 237 L HN 0.626 nan 8.230 nan 0.000 0.432 238 E N -0.364 119.839 120.200 0.005 0.000 2.085 238 E HA -0.256 4.095 4.350 0.002 0.000 0.194 238 E C 2.204 178.808 176.600 0.007 0.000 0.994 238 E CA 1.955 58.361 56.400 0.009 0.000 0.801 238 E CB -0.242 29.471 29.700 0.022 0.000 0.743 238 E HN 0.653 nan 8.360 nan 0.000 0.453 239 I N 0.259 120.834 120.570 0.008 0.000 2.353 239 I HA -0.215 3.956 4.170 0.002 0.000 0.248 239 I C 2.355 178.462 176.117 -0.015 0.000 1.119 239 I CA 0.462 61.763 61.300 0.001 0.000 1.417 239 I CB -0.068 37.929 38.000 -0.006 0.000 1.078 239 I HN 0.065 nan 8.210 nan 0.000 0.421 240 V N 1.325 121.222 119.914 -0.029 0.000 2.343 240 V HA -0.263 3.858 4.120 0.002 0.000 0.247 240 V C 2.022 178.032 176.094 -0.139 0.000 1.051 240 V CA 1.847 64.108 62.300 -0.065 0.000 1.036 240 V CB -0.776 31.012 31.823 -0.058 0.000 0.654 240 V HN 0.466 nan 8.190 nan 0.000 0.451 241 N N 0.031 118.671 118.700 -0.100 0.000 2.459 241 N HA -0.010 4.731 4.740 0.002 0.000 0.181 241 N C 1.404 176.899 175.510 -0.025 0.000 1.046 241 N CA 0.840 53.824 53.050 -0.111 0.000 0.904 241 N CB -0.237 38.231 38.487 -0.032 0.000 0.964 241 N HN 0.411 nan 8.380 nan 0.000 0.444 242 L N -0.028 121.207 121.223 0.020 0.000 2.645 242 L HA 0.054 4.395 4.340 0.002 0.000 0.235 242 L C -0.330 176.657 176.870 0.194 0.000 1.150 242 L CA 0.183 55.094 54.840 0.118 0.000 0.911 242 L CB -0.621 41.477 42.059 0.065 0.000 1.077 242 L HN 0.231 nan 8.230 nan 0.000 0.438 243 H N -1.928 117.151 119.070 0.016 0.000 2.886 243 H HA -0.123 4.434 4.556 0.002 0.000 0.294 243 H C 0.181 175.526 175.328 0.028 0.000 1.246 243 H CA 0.471 56.531 56.048 0.020 0.000 1.142 243 H CB -1.470 28.302 29.762 0.017 0.000 1.358 243 H HN 0.519 nan 8.280 nan 0.000 0.406 244 A N -0.980 121.875 122.820 0.058 0.000 2.686 244 A HA 0.919 5.240 4.320 0.002 0.000 0.263 244 A C -0.182 177.430 177.584 0.046 0.000 1.264 244 A CA 0.032 52.105 52.037 0.060 0.000 0.799 244 A CB 2.130 21.148 19.000 0.030 0.000 1.363 244 A HN 0.558 nan 8.150 nan 0.000 0.507 245 S N -0.870 114.871 115.700 0.069 0.000 2.552 245 S HA 0.668 5.139 4.470 0.002 0.000 0.272 245 S C -3.272 171.359 174.600 0.052 0.000 1.150 245 S CA -0.808 57.436 58.200 0.072 0.000 0.849 245 S CB 1.687 64.951 63.200 0.107 0.000 1.113 245 S HN 0.451 nan 8.310 nan 0.000 0.458 246 P HA 0.365 nan 4.420 nan 0.000 0.287 246 P C -0.660 176.684 177.300 0.073 0.000 1.307 246 P CA -0.065 63.016 63.100 -0.031 0.000 0.777 246 P CB -0.189 31.508 31.700 -0.005 0.000 0.883 247 Y N 0.303 120.595 120.300 -0.012 0.000 2.460 247 Y HA 0.191 4.741 4.550 0.001 0.000 0.276 247 Y C 1.322 177.209 175.900 -0.022 0.000 1.119 247 Y CA -0.265 57.826 58.100 -0.015 0.000 1.181 247 Y CB -0.694 37.756 38.460 -0.016 0.000 1.304 247 Y HN -0.058 nan 8.280 nan 0.000 0.536 248 V N 1.670 121.437 119.914 -0.244 0.000 2.270 248 V HA -0.191 3.930 4.120 0.002 0.000 0.245 248 V C 2.758 178.804 176.094 -0.080 0.000 1.043 248 V CA 2.406 64.632 62.300 -0.124 0.000 1.014 248 V CB -1.122 30.575 31.823 -0.208 0.000 0.645 248 V HN 0.557 nan 8.190 nan 0.000 0.447 249 A N 0.401 123.154 122.820 -0.111 0.000 1.898 249 A HA -0.049 4.272 4.320 0.002 0.000 0.216 249 A C 0.535 178.086 177.584 -0.056 0.000 1.181 249 A CA 1.669 53.650 52.037 -0.093 0.000 0.620 249 A CB -1.806 17.123 19.000 -0.119 0.000 0.819 249 A HN 0.536 nan 8.150 nan 0.000 0.442 250 P HA -0.177 nan 4.420 nan 0.000 0.215 250 P C 1.786 179.084 177.300 -0.003 0.000 1.157 250 P CA 2.106 65.201 63.100 -0.008 0.000 0.874 250 P CB -0.138 31.582 31.700 0.033 0.000 0.790 251 A N -0.045 122.785 122.820 0.017 0.000 1.883 251 A HA -0.158 4.163 4.320 0.002 0.000 0.217 251 A C 2.355 179.939 177.584 -0.001 0.000 1.186 251 A CA 2.361 54.409 52.037 0.019 0.000 0.624 251 A CB -1.649 17.377 19.000 0.044 0.000 0.822 251 A HN 0.206 nan 8.150 nan 0.000 0.444 252 A N -0.288 122.522 122.820 -0.017 0.000 1.933 252 A HA 0.187 4.508 4.320 0.002 0.000 0.218 252 A C 2.503 180.071 177.584 -0.028 0.000 1.175 252 A CA 2.031 54.053 52.037 -0.026 0.000 0.628 252 A CB -0.994 17.979 19.000 -0.044 0.000 0.814 252 A HN 1.060 nan 8.150 nan 0.000 0.444 253 A N 0.113 122.910 122.820 -0.038 0.000 1.877 253 A HA -0.112 4.209 4.320 0.002 0.000 0.216 253 A C 2.098 179.668 177.584 -0.024 0.000 1.186 253 A CA 1.612 53.623 52.037 -0.043 0.000 0.620 253 A CB -0.655 18.305 19.000 -0.067 0.000 0.822 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 I N -0.075 120.485 120.570 -0.016 0.000 2.226 254 I HA -0.226 3.945 4.170 0.002 0.000 0.245 254 I C 2.003 178.133 176.117 0.022 0.000 1.100 254 I CA 0.854 62.155 61.300 0.002 0.000 1.374 254 I CB -0.240 37.761 38.000 0.002 0.000 1.057 254 I HN 0.234 nan 8.210 nan 0.000 0.413 255 I N 0.521 121.100 120.570 0.015 0.000 2.439 255 I HA -0.217 3.954 4.170 0.002 0.000 0.251 255 I C 2.482 178.612 176.117 0.022 0.000 1.139 255 I CA 1.325 62.639 61.300 0.022 0.000 1.438 255 I CB -1.213 36.794 38.000 0.012 0.000 1.085 255 I HN 0.378 nan 8.210 nan 0.000 0.427 256 E N 0.869 121.075 120.200 0.009 0.000 2.077 256 E HA -0.233 4.118 4.350 0.002 0.000 0.193 256 E C 2.326 178.942 176.600 0.026 0.000 0.989 256 E CA 1.350 57.755 56.400 0.007 0.000 0.800 256 E CB 0.038 29.733 29.700 -0.009 0.000 0.746 256 E HN 0.370 nan 8.360 nan 0.000 0.452 257 M N 0.157 119.781 119.600 0.040 0.000 2.099 257 M HA -0.116 4.365 4.480 0.002 0.000 0.262 257 M C 2.443 178.815 176.300 0.120 0.000 1.067 257 M CA 1.668 57.015 55.300 0.079 0.000 1.124 257 M CB -0.149 32.506 32.600 0.091 0.000 1.353 257 M HN 0.193 nan 8.290 nan 0.000 0.410 258 A N -0.140 122.754 122.820 0.124 0.000 1.933 258 A HA -0.217 4.104 4.320 0.002 0.000 0.218 258 A C 2.036 179.696 177.584 0.127 0.000 1.175 258 A CA 1.964 54.097 52.037 0.160 0.000 0.628 258 A CB -0.818 18.259 19.000 0.128 0.000 0.814 258 A HN 0.583 nan 8.150 nan 0.000 0.444 259 E N -0.454 119.788 120.200 0.071 0.000 2.077 259 E HA -0.165 4.186 4.350 0.002 0.000 0.193 259 E C 2.172 178.781 176.600 0.015 0.000 0.989 259 E CA 1.197 57.618 56.400 0.036 0.000 0.800 259 E CB -0.170 29.540 29.700 0.017 0.000 0.746 259 E HN 0.536 nan 8.360 nan 0.000 0.452 260 S N -0.767 114.946 115.700 0.021 0.000 2.383 260 S HA -0.213 4.258 4.470 0.002 0.000 0.229 260 S C 1.774 176.350 174.600 -0.040 0.000 1.030 260 S CA 1.344 59.540 58.200 -0.006 0.000 1.002 260 S CB -0.461 62.743 63.200 0.007 0.000 0.829 260 S HN 0.532 nan 8.310 nan 0.000 0.467 261 Y N 1.764 121.957 120.300 -0.178 0.000 2.089 261 Y HA -0.030 4.521 4.550 0.002 0.000 0.282 261 Y C 1.953 177.738 175.900 -0.193 0.000 1.139 261 Y CA 1.790 59.703 58.100 -0.312 0.000 1.123 261 Y CB -0.591 37.509 38.460 -0.600 0.000 0.980 261 Y HN 0.225 nan 8.280 nan 0.000 0.493 262 L N 0.141 121.278 121.223 -0.143 0.000 2.083 262 L HA -0.210 4.131 4.340 0.002 0.000 0.209 262 L C 1.929 178.684 176.870 -0.191 0.000 1.083 262 L CA 1.696 56.430 54.840 -0.176 0.000 0.752 262 L CB -0.380 41.680 42.059 0.002 0.000 0.899 262 L HN 0.175 nan 8.230 nan 0.000 0.433 263 K N -0.818 119.500 120.400 -0.136 0.000 2.372 263 K HA 0.016 4.337 4.320 0.002 0.000 0.200 263 K C -0.115 176.414 176.600 -0.119 0.000 1.022 263 K CA 0.006 56.229 56.287 -0.105 0.000 1.125 263 K CB 0.283 32.747 32.500 -0.060 0.000 0.855 263 K HN 0.011 nan 8.250 nan 0.000 0.524 264 D N 1.152 121.449 120.400 -0.171 0.000 2.689 264 D HA -0.185 4.456 4.640 0.002 0.000 0.237 264 D C 0.305 176.552 176.300 -0.089 0.000 1.148 264 D CA 0.293 54.203 54.000 -0.150 0.000 0.656 264 D CB -1.166 39.549 40.800 -0.143 0.000 1.050 264 D HN 0.229 nan 8.370 nan 0.000 0.426 265 L N 0.454 121.634 121.223 -0.071 0.000 2.240 265 L HA 0.029 4.370 4.340 0.002 0.000 0.211 265 L C 1.610 178.461 176.870 -0.032 0.000 1.106 265 L CA 0.935 55.749 54.840 -0.043 0.000 0.793 265 L CB -0.224 41.817 42.059 -0.031 0.000 0.927 265 L HN 0.239 nan 8.230 nan 0.000 0.446 266 K N 0.242 120.622 120.400 -0.034 0.000 3.071 266 K HA -0.195 4.126 4.320 0.002 0.000 0.265 266 K C -0.192 176.405 176.600 -0.005 0.000 1.060 266 K CA 0.554 56.829 56.287 -0.019 0.000 0.767 266 K CB -1.583 30.906 32.500 -0.018 0.000 1.241 266 K HN 0.323 nan 8.250 nan 0.000 0.486 267 K N 0.829 121.227 120.400 -0.004 0.000 2.355 267 K HA 0.161 4.482 4.320 0.002 0.000 0.270 267 K C 0.377 176.985 176.600 0.012 0.000 1.003 267 K CA -0.241 56.048 56.287 0.003 0.000 0.957 267 K CB 0.898 33.398 32.500 0.000 0.000 0.939 267 K HN -0.070 nan 8.250 nan 0.000 0.482 268 V N 5.439 125.362 119.914 0.016 0.000 2.408 268 V HA 0.228 4.349 4.120 0.002 0.000 0.267 268 V C -0.063 176.034 176.094 0.004 0.000 1.047 268 V CA -0.263 62.052 62.300 0.025 0.000 0.937 268 V CB -0.108 31.743 31.823 0.047 0.000 0.999 268 V HN 0.518 nan 8.190 nan 0.000 0.472 269 L N 5.897 127.122 121.223 0.004 0.000 2.431 269 L HA 0.590 4.931 4.340 0.002 0.000 0.266 269 L C -0.574 176.285 176.870 -0.019 0.000 0.978 269 L CA -0.580 54.248 54.840 -0.020 0.000 0.822 269 L CB 2.606 44.664 42.059 -0.002 0.000 1.310 269 L HN 0.435 nan 8.230 nan 0.000 0.409 270 I N 2.125 122.660 120.570 -0.059 0.000 2.396 270 I HA 0.318 4.489 4.170 0.002 0.000 0.289 270 I C -0.434 175.661 176.117 -0.037 0.000 1.056 270 I CA 0.008 61.281 61.300 -0.044 0.000 1.365 270 I CB 0.651 38.598 38.000 -0.089 0.000 1.407 270 I HN 0.548 nan 8.210 nan 0.000 0.509 271 C N 3.343 122.641 119.300 -0.003 0.000 3.171 271 C HA 0.384 4.845 4.460 0.002 0.000 0.308 271 C C 0.315 175.320 174.990 0.026 0.000 1.334 271 C CA -0.817 58.201 59.018 0.001 0.000 1.473 271 C CB 1.938 29.697 27.740 0.031 0.000 1.866 271 C HN 0.709 nan 8.230 nan 0.000 0.465 272 S N 0.887 116.611 115.700 0.039 0.000 2.505 272 S HA 0.579 5.050 4.470 0.002 0.000 0.276 272 S C -0.246 174.463 174.600 0.181 0.000 1.274 272 S CA 0.378 58.642 58.200 0.107 0.000 1.053 272 S CB 0.195 63.468 63.200 0.122 0.000 0.919 272 S HN 0.863 nan 8.310 nan 0.000 0.490 273 T N 3.965 118.571 114.554 0.086 0.000 2.868 273 T HA 0.414 4.765 4.350 0.002 0.000 0.306 273 T C -1.266 172.970 174.700 -0.773 0.000 1.224 273 T CA -0.721 61.257 62.100 -0.202 0.000 1.012 273 T CB 0.866 69.670 68.868 -0.107 0.000 1.221 273 T HN 0.550 nan 8.240 nan 0.000 0.499 274 L N 4.145 124.523 121.223 -1.408 0.000 2.477 274 L HA 0.446 4.787 4.340 0.002 0.000 0.272 274 L C -0.715 175.885 176.870 -0.450 0.000 1.157 274 L CA 0.351 54.441 54.840 -1.249 0.000 0.889 274 L CB -0.346 41.121 42.059 -0.987 0.000 1.158 274 L HN 0.530 nan 8.230 nan 0.000 0.473 275 L N 6.033 127.113 121.223 -0.239 0.000 2.326 275 L HA 0.342 4.683 4.340 0.002 0.000 0.278 275 L C 0.504 177.358 176.870 -0.026 0.000 1.092 275 L CA -0.144 54.671 54.840 -0.042 0.000 0.810 275 L CB 0.692 42.819 42.059 0.114 0.000 1.153 275 L HN 0.658 nan 8.230 nan 0.000 0.439 276 E N 1.999 122.186 120.200 -0.021 0.000 3.157 276 E HA 0.281 4.632 4.350 0.002 0.000 0.203 276 E C 0.730 177.322 176.600 -0.014 0.000 0.982 276 E CA 0.163 56.553 56.400 -0.016 0.000 1.217 276 E CB 1.022 30.702 29.700 -0.033 0.000 1.123 276 E HN 1.014 nan 8.360 nan 0.000 0.457 277 G N 0.831 109.634 108.800 0.004 0.000 2.421 277 G HA2 -0.220 3.741 3.960 0.002 0.000 0.188 277 G HA3 -0.220 3.741 3.960 0.002 0.000 0.188 277 G C 0.206 175.076 174.900 -0.050 0.000 1.001 277 G CA -0.764 44.324 45.100 -0.019 0.000 0.693 277 G HN 0.200 nan 8.290 nan 0.000 0.479 278 Q N -0.375 119.380 119.800 -0.075 0.000 2.330 278 Q HA 0.508 4.849 4.340 0.002 0.000 0.279 278 Q C 0.603 176.525 176.000 -0.130 0.000 1.024 278 Q CA 0.364 56.016 55.803 -0.251 0.000 0.900 278 Q CB -0.035 28.505 28.738 -0.330 0.000 1.221 278 Q HN 0.628 nan 8.270 nan 0.000 0.396 279 Y N -0.017 120.176 120.300 -0.178 0.000 4.753 279 Y HA -0.294 4.258 4.550 0.002 0.000 0.232 279 Y C 1.201 177.060 175.900 -0.067 0.000 1.029 279 Y CA 1.092 59.040 58.100 -0.254 0.000 1.996 279 Y CB -1.993 36.023 38.460 -0.740 0.000 1.602 279 Y HN 0.982 nan 8.280 nan 0.000 0.621 280 G N -1.227 107.579 108.800 0.011 0.000 2.143 280 G HA2 -0.287 3.674 3.960 0.002 0.000 0.249 280 G HA3 -0.287 3.674 3.960 0.002 0.000 0.249 280 G C -0.216 174.559 174.900 -0.208 0.000 0.981 280 G CA 0.208 45.252 45.100 -0.094 0.000 0.665 280 G HN 0.696 nan 8.290 nan 0.000 0.528 281 H N -0.086 119.028 119.070 0.074 0.000 2.572 281 H HA 0.710 5.267 4.556 0.001 0.000 0.359 281 H C -0.496 174.877 175.328 0.075 0.000 1.134 281 H CA 0.117 56.230 56.048 0.107 0.000 1.187 281 H CB 2.187 32.070 29.762 0.201 0.000 1.597 281 H HN 0.198 nan 8.280 nan 0.000 0.524 282 S N 1.781 117.584 115.700 0.172 0.000 2.627 282 S HA 0.278 4.749 4.470 0.002 0.000 0.283 282 S C -0.933 173.741 174.600 0.123 0.000 1.127 282 S CA -0.859 57.406 58.200 0.108 0.000 0.863 282 S CB 2.150 65.383 63.200 0.055 0.000 1.121 282 S HN 0.766 nan 8.310 nan 0.000 0.479 286 F N 3.744 123.702 119.950 0.014 0.000 2.399 286 F HA 0.871 5.399 4.527 0.001 0.000 0.334 286 F C 0.908 176.694 175.800 -0.023 0.000 1.097 286 F CA -0.040 57.957 58.000 -0.006 0.000 1.076 286 F CB 1.813 40.792 39.000 -0.035 0.000 1.162 286 F HN 0.502 nan 8.300 nan 0.000 0.495 287 G N 0.229 109.103 108.800 0.122 0.000 2.660 287 G HA2 0.503 4.464 3.960 0.002 0.000 0.290 287 G HA3 0.503 4.464 3.960 0.002 0.000 0.290 287 G C -1.092 173.828 174.900 0.033 0.000 1.432 287 G CA -0.709 44.399 45.100 0.014 0.000 0.807 287 G HN 0.842 nan 8.290 nan 0.000 0.485 288 G N -0.670 108.097 108.800 -0.054 0.000 2.364 288 G HA2 0.539 4.500 3.960 0.002 0.000 0.267 288 G HA3 0.539 4.500 3.960 0.002 0.000 0.267 288 G C -0.204 174.729 174.900 0.055 0.000 1.233 288 G CA 0.571 45.659 45.100 -0.020 0.000 0.885 288 G HN 0.854 nan 8.290 nan 0.000 0.490 289 T N 3.098 117.709 114.554 0.095 0.000 2.885 289 T HA 0.575 4.926 4.350 0.002 0.000 0.322 289 T C -2.953 171.814 174.700 0.112 0.000 1.387 289 T CA -1.076 61.121 62.100 0.161 0.000 1.041 289 T CB 2.265 71.319 68.868 0.311 0.000 1.287 289 T HN 0.280 nan 8.240 nan 0.000 0.491 290 P HA 0.295 nan 4.420 nan 0.000 0.264 290 P C -0.493 176.855 177.300 0.080 0.000 1.193 290 P CA -0.044 63.115 63.100 0.099 0.000 0.763 290 P CB 0.439 32.241 31.700 0.169 0.000 0.810 291 V N 1.443 121.392 119.914 0.058 0.000 3.141 291 V HA 0.631 4.752 4.120 0.002 0.000 0.312 291 V C -0.561 175.561 176.094 0.046 0.000 1.157 291 V CA -1.115 61.216 62.300 0.051 0.000 1.041 291 V CB 2.167 34.024 31.823 0.056 0.000 1.071 291 V HN 0.186 nan 8.190 nan 0.000 0.441 292 V N 2.760 122.698 119.914 0.040 0.000 2.398 292 V HA 0.499 4.620 4.120 0.002 0.000 0.286 292 V C -0.226 175.888 176.094 0.034 0.000 1.026 292 V CA -0.384 61.935 62.300 0.031 0.000 0.868 292 V CB 1.242 33.078 31.823 0.022 0.000 0.982 292 V HN 0.738 nan 8.190 nan 0.000 0.443 293 L N 5.017 126.256 121.223 0.026 0.000 2.298 293 L HA 0.849 5.190 4.340 0.002 0.000 0.284 293 L C 0.631 177.488 176.870 -0.022 0.000 1.013 293 L CA 0.050 54.901 54.840 0.018 0.000 0.824 293 L CB 1.419 43.500 42.059 0.038 0.000 1.221 293 L HN 0.831 nan 8.230 nan 0.000 0.418 294 G N 0.915 109.689 108.800 -0.043 0.000 2.976 294 G HA2 0.492 4.453 3.960 0.002 0.000 0.276 294 G HA3 0.492 4.453 3.960 0.002 0.000 0.276 294 G C 0.438 175.218 174.900 -0.200 0.000 1.207 294 G CA 0.272 45.308 45.100 -0.107 0.000 0.803 294 G HN 0.493 nan 8.290 nan 0.000 0.572 295 A N -0.535 122.134 122.820 -0.251 0.000 2.070 295 A HA 0.035 4.356 4.320 0.002 0.000 0.220 295 A C 1.578 179.049 177.584 -0.189 0.000 1.159 295 A CA 1.673 53.479 52.037 -0.384 0.000 0.656 295 A CB -0.531 18.316 19.000 -0.255 0.000 0.800 295 A HN 0.546 nan 8.150 nan 0.000 0.453 296 N N -0.853 117.822 118.700 -0.041 0.000 2.276 296 N HA 0.386 5.127 4.740 0.002 0.000 0.212 296 N C 0.945 176.543 175.510 0.146 0.000 1.127 296 N CA 0.415 53.503 53.050 0.062 0.000 0.834 296 N CB 0.546 39.056 38.487 0.037 0.000 1.014 296 N HN 0.584 nan 8.380 nan 0.000 0.491 297 G N 0.263 109.174 108.800 0.184 0.000 2.527 297 G HA2 -0.303 3.658 3.960 0.002 0.000 0.262 297 G HA3 -0.303 3.658 3.960 0.002 0.000 0.262 297 G C -0.292 174.682 174.900 0.123 0.000 1.153 297 G CA -0.331 44.839 45.100 0.117 0.000 0.954 297 G HN 0.055 nan 8.290 nan 0.000 0.552 298 V N 3.057 123.097 119.914 0.210 0.000 2.381 298 V HA 0.303 4.424 4.120 0.002 0.000 0.257 298 V C 0.974 177.113 176.094 0.075 0.000 1.057 298 V CA 0.637 63.017 62.300 0.132 0.000 1.013 298 V CB 0.206 32.098 31.823 0.115 0.000 1.069 298 V HN 0.559 nan 8.190 nan 0.000 0.484 302 V N 3.357 123.270 119.914 -0.001 0.000 2.370 302 V HA 0.478 4.599 4.120 0.002 0.000 0.279 302 V C -0.193 175.896 176.094 -0.008 0.000 1.029 302 V CA -0.371 61.929 62.300 0.001 0.000 0.870 302 V CB 1.053 32.865 31.823 -0.019 0.000 0.984 302 V HN 0.585 nan 8.190 nan 0.000 0.451 303 I N 4.323 124.902 120.570 0.015 0.000 2.321 303 I HA 0.372 4.543 4.170 0.002 0.000 0.291 303 I C 0.317 176.426 176.117 -0.012 0.000 0.998 303 I CA -0.179 61.123 61.300 0.003 0.000 1.227 303 I CB 1.337 39.358 38.000 0.036 0.000 1.368 303 I HN 0.659 nan 8.210 nan 0.000 0.466 304 E N 7.652 127.782 120.200 -0.116 0.000 2.081 304 E HA 0.365 4.716 4.350 0.002 0.000 0.276 304 E C -0.908 175.580 176.600 -0.188 0.000 0.950 304 E CA -0.688 55.525 56.400 -0.312 0.000 0.776 304 E CB 0.940 30.337 29.700 -0.505 0.000 1.094 304 E HN 0.531 nan 8.360 nan 0.000 0.402 305 L N 4.160 125.359 121.223 -0.040 0.000 2.453 305 L HA 0.037 4.378 4.340 0.002 0.000 0.272 305 L C 0.675 177.555 176.870 0.017 0.000 1.182 305 L CA 0.216 55.040 54.840 -0.026 0.000 0.858 305 L CB 0.492 42.444 42.059 -0.179 0.000 1.120 305 L HN 0.570 nan 8.230 nan 0.000 0.474 306 Q N 4.010 123.857 119.800 0.078 0.000 3.026 306 Q HA 0.255 4.596 4.340 0.002 0.000 0.258 306 Q C -0.609 175.482 176.000 0.152 0.000 1.388 306 Q CA -0.149 55.698 55.803 0.074 0.000 1.000 306 Q CB 0.003 28.775 28.738 0.057 0.000 1.634 306 Q HN 0.477 nan 8.270 nan 0.000 0.571 307 L N 2.041 123.355 121.223 0.153 0.000 2.456 307 L HA 0.019 4.359 4.340 0.002 0.000 0.272 307 L C 0.831 177.775 176.870 0.123 0.000 1.189 307 L CA -0.377 54.569 54.840 0.177 0.000 0.846 307 L CB -0.035 42.119 42.059 0.159 0.000 1.111 307 L HN 0.536 nan 8.230 nan 0.000 0.475 308 N N 0.202 118.975 118.700 0.123 0.000 2.364 308 N HA 0.043 4.784 4.740 0.002 0.000 0.264 308 N C 0.793 176.351 175.510 0.081 0.000 1.263 308 N CA -0.107 52.994 53.050 0.084 0.000 0.959 308 N CB 0.377 38.907 38.487 0.072 0.000 1.204 308 N HN 0.569 nan 8.380 nan 0.000 0.550 309 S N -1.203 114.535 115.700 0.064 0.000 2.402 309 S HA -0.132 4.339 4.470 0.002 0.000 0.229 309 S C 1.180 175.823 174.600 0.073 0.000 1.021 309 S CA 0.854 59.092 58.200 0.062 0.000 0.974 309 S CB -0.555 62.674 63.200 0.047 0.000 0.800 309 S HN 0.618 nan 8.310 nan 0.000 0.484 310 E N 1.775 122.019 120.200 0.073 0.000 2.106 310 E HA -0.040 4.311 4.350 0.002 0.000 0.192 310 E C 2.094 178.750 176.600 0.093 0.000 0.984 310 E CA 1.408 57.854 56.400 0.076 0.000 0.806 310 E CB -0.288 29.453 29.700 0.069 0.000 0.750 310 E HN 0.736 nan 8.360 nan 0.000 0.458 311 E N 0.500 120.765 120.200 0.108 0.000 2.107 311 E HA -0.163 4.188 4.350 0.002 0.000 0.191 311 E C 1.926 178.609 176.600 0.138 0.000 0.982 311 E CA 0.959 57.434 56.400 0.126 0.000 0.809 311 E CB -0.043 29.748 29.700 0.151 0.000 0.756 311 E HN 0.091 nan 8.360 nan 0.000 0.459 312 K N 1.090 121.567 120.400 0.129 0.000 2.097 312 K HA -0.124 4.197 4.320 0.002 0.000 0.206 312 K C 2.100 178.805 176.600 0.176 0.000 1.049 312 K CA 1.192 57.566 56.287 0.146 0.000 0.933 312 K CB -0.097 32.470 32.500 0.112 0.000 0.717 312 K HN 0.092 nan 8.250 nan 0.000 0.442 313 A N 1.530 124.428 122.820 0.130 0.000 1.933 313 A HA -0.155 4.166 4.320 0.002 0.000 0.218 313 A C 1.858 179.509 177.584 0.112 0.000 1.175 313 A CA 1.483 53.590 52.037 0.116 0.000 0.628 313 A CB -0.346 18.704 19.000 0.084 0.000 0.814 313 A HN 0.204 nan 8.150 nan 0.000 0.444 314 K N -1.104 119.359 120.400 0.104 0.000 2.097 314 K HA -0.073 4.248 4.320 0.002 0.000 0.205 314 K C 1.707 178.338 176.600 0.052 0.000 1.050 314 K CA 1.166 57.493 56.287 0.067 0.000 0.938 314 K CB -0.738 31.796 32.500 0.057 0.000 0.718 314 K HN 0.568 nan 8.250 nan 0.000 0.442 315 F N 2.857 122.776 119.950 -0.051 0.000 2.126 315 F HA -0.232 4.296 4.527 0.002 0.000 0.299 315 F C 1.646 177.386 175.800 -0.100 0.000 1.096 315 F CA 1.591 59.517 58.000 -0.123 0.000 1.255 315 F CB 0.052 38.943 39.000 -0.182 0.000 0.997 315 F HN 0.044 nan 8.300 nan 0.000 0.479 316 D N 0.283 120.841 120.400 0.264 0.000 2.117 316 D HA -0.183 4.458 4.640 0.002 0.000 0.197 316 D C 2.097 178.439 176.300 0.069 0.000 0.987 316 D CA 1.530 55.671 54.000 0.236 0.000 0.829 316 D CB -0.485 40.476 40.800 0.268 0.000 0.961 316 D HN 0.486 nan 8.370 nan 0.000 0.460 317 E N 0.642 120.860 120.200 0.029 0.000 2.110 317 E HA -0.131 4.220 4.350 0.002 0.000 0.193 317 E C 2.101 178.657 176.600 -0.074 0.000 0.988 317 E CA 0.968 57.362 56.400 -0.010 0.000 0.804 317 E CB -0.045 29.651 29.700 -0.007 0.000 0.745 317 E HN 0.209 nan 8.360 nan 0.000 0.458 318 A N 1.556 124.282 122.820 -0.157 0.000 1.877 318 A HA -0.170 4.151 4.320 0.002 0.000 0.216 318 A C 2.158 179.600 177.584 -0.236 0.000 1.186 318 A CA 1.037 52.932 52.037 -0.236 0.000 0.620 318 A CB -0.389 18.373 19.000 -0.397 0.000 0.822 318 A HN 0.102 nan 8.150 nan 0.000 0.443 319 I N 0.115 120.509 120.570 -0.293 0.000 2.226 319 I HA -0.239 3.932 4.170 0.002 0.000 0.245 319 I C 2.937 179.006 176.117 -0.081 0.000 1.100 319 I CA 1.426 62.584 61.300 -0.237 0.000 1.374 319 I CB -1.651 36.092 38.000 -0.428 0.000 1.057 319 I HN 0.368 nan 8.210 nan 0.000 0.413 320 A N 0.525 123.327 122.820 -0.031 0.000 1.940 320 A HA -0.258 4.062 4.320 0.002 0.000 0.219 320 A C 2.299 179.877 177.584 -0.009 0.000 1.176 320 A CA 2.088 54.133 52.037 0.013 0.000 0.631 320 A CB -0.565 18.453 19.000 0.029 0.000 0.814 320 A HN 0.418 nan 8.150 nan 0.000 0.446 321 E N -0.358 119.819 120.200 -0.038 0.000 2.072 321 E HA -0.098 4.253 4.350 0.002 0.000 0.191 321 E C 2.004 178.577 176.600 -0.044 0.000 0.985 321 E CA 1.924 58.299 56.400 -0.042 0.000 0.801 321 E CB -0.657 29.009 29.700 -0.058 0.000 0.750 321 E HN 0.484 nan 8.360 nan 0.000 0.452 322 T N 0.770 115.290 114.554 -0.056 0.000 2.684 322 T HA -0.155 4.196 4.350 0.002 0.000 0.267 322 T C 1.690 176.379 174.700 -0.018 0.000 1.036 322 T CA 1.738 63.811 62.100 -0.045 0.000 1.148 322 T CB -0.199 68.638 68.868 -0.052 0.000 0.863 322 T HN 0.189 nan 8.240 nan 0.000 0.436 323 K N 0.532 120.934 120.400 0.003 0.000 2.057 323 K HA -0.076 4.245 4.320 0.002 0.000 0.207 323 K C 2.555 179.169 176.600 0.023 0.000 1.049 323 K CA 1.001 57.307 56.287 0.032 0.000 0.931 323 K CB -0.153 32.379 32.500 0.054 0.000 0.714 323 K HN 0.193 nan 8.250 nan 0.000 0.440 324 R N 0.944 121.449 120.500 0.009 0.000 2.083 324 R HA -0.109 4.232 4.340 0.002 0.000 0.237 324 R C 2.219 178.513 176.300 -0.011 0.000 1.137 324 R CA 1.660 57.762 56.100 0.004 0.000 0.951 324 R CB -0.096 30.201 30.300 -0.004 0.000 0.851 324 R HN 0.169 nan 8.270 nan 0.000 0.434 325 M N 0.176 119.759 119.600 -0.028 0.000 2.254 325 M HA -0.124 4.356 4.480 0.002 0.000 0.265 325 M C 2.360 178.614 176.300 -0.075 0.000 1.066 325 M CA 1.430 56.700 55.300 -0.050 0.000 1.123 325 M CB -0.165 32.402 32.600 -0.056 0.000 1.388 325 M HN 0.110 nan 8.290 nan 0.000 0.425 326 K N 0.839 121.199 120.400 -0.065 0.000 2.097 326 K HA -0.126 4.195 4.320 0.002 0.000 0.206 326 K C 1.889 178.392 176.600 -0.161 0.000 1.049 326 K CA 1.449 57.666 56.287 -0.117 0.000 0.933 326 K CB -0.032 32.456 32.500 -0.019 0.000 0.717 326 K HN 0.266 nan 8.250 nan 0.000 0.442 327 A N 0.950 123.772 122.820 0.004 0.000 1.930 327 A HA -0.064 4.257 4.320 0.002 0.000 0.217 327 A C 1.992 179.611 177.584 0.058 0.000 1.175 327 A CA 1.047 53.156 52.037 0.120 0.000 0.627 327 A CB -0.436 18.623 19.000 0.099 0.000 0.815 327 A HN 0.314 nan 8.150 nan 0.000 0.443 328 L N -0.929 120.280 121.223 -0.023 0.000 2.291 328 L HA -0.080 4.261 4.340 0.002 0.000 0.214 328 L C 2.842 179.664 176.870 -0.079 0.000 1.120 328 L CA 0.689 55.508 54.840 -0.035 0.000 0.799 328 L CB -0.377 41.655 42.059 -0.045 0.000 0.925 328 L HN 0.416 nan 8.230 nan 0.000 0.446 329 A N -1.012 121.699 122.820 -0.182 0.000 2.066 329 A HA -0.160 4.161 4.320 0.002 0.000 0.218 329 A C 2.012 179.498 177.584 -0.164 0.000 1.157 329 A CA 0.887 52.798 52.037 -0.210 0.000 0.670 329 A CB -0.538 18.294 19.000 -0.280 0.000 0.804 329 A HN 0.383 nan 8.150 nan 0.000 0.453 330 H N -0.190 118.902 119.070 0.038 0.000 2.357 330 H HA 0.245 4.802 4.556 0.001 0.000 0.301 330 H C 0.969 176.336 175.328 0.065 0.000 1.082 330 H CA 1.201 57.281 56.048 0.054 0.000 1.342 330 H CB -0.073 29.716 29.762 0.044 0.000 1.389 330 H HN 0.512 nan 8.280 nan 0.000 0.511 331 A N 0.106 123.026 122.820 0.165 0.000 2.435 331 A HA 0.426 4.747 4.320 0.002 0.000 0.304 331 A C -0.712 176.961 177.584 0.149 0.000 1.064 331 A CA -0.648 51.480 52.037 0.152 0.000 0.727 331 A CB 1.319 20.388 19.000 0.115 0.000 1.284 331 A HN 0.221 nan 8.150 nan 0.000 0.415 332 H N 0.000 119.074 119.070 0.007 0.000 2.539 332 H HA 0.000 4.557 4.556 0.002 0.000 0.296 332 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 332 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496