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 3gvd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF NGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 S N 2.334 118.043 115.700 0.014 0.000 2.654 2 S HA 0.621 5.093 4.470 0.002 0.000 0.283 2 S C 0.970 175.572 174.600 0.003 0.000 1.180 2 S CA 0.089 58.295 58.200 0.011 0.000 1.021 2 S CB 1.688 64.893 63.200 0.009 0.000 1.018 2 S HN 1.110 nan 8.310 nan 0.000 0.532 3 S N 1.543 117.244 115.700 0.002 0.000 2.406 3 S HA -0.305 4.167 4.470 0.002 0.000 0.242 3 S C 1.449 176.048 174.600 -0.002 0.000 1.079 3 S CA 2.552 60.750 58.200 -0.003 0.000 1.133 3 S CB -0.963 62.236 63.200 -0.001 0.000 1.005 3 S HN 0.868 nan 8.310 nan 0.000 0.443 4 E N 0.874 121.075 120.200 0.000 0.000 2.112 4 E HA 0.077 4.429 4.350 0.002 0.000 0.190 4 E C 2.106 178.703 176.600 -0.005 0.000 0.979 4 E CA 0.933 57.333 56.400 0.001 0.000 0.814 4 E CB -0.423 29.277 29.700 -0.000 0.000 0.762 4 E HN 0.665 nan 8.360 nan 0.000 0.460 5 E N 0.117 120.312 120.200 -0.007 0.000 2.171 5 E HA -0.204 4.148 4.350 0.002 0.000 0.197 5 E C 1.701 178.287 176.600 -0.022 0.000 0.997 5 E CA 0.820 57.212 56.400 -0.015 0.000 0.810 5 E CB -0.043 29.653 29.700 -0.007 0.000 0.738 5 E HN 0.131 nan 8.360 nan 0.000 0.467 6 L N 1.105 122.320 121.223 -0.013 0.000 2.168 6 L HA -0.054 4.287 4.340 0.002 0.000 0.203 6 L C 1.755 178.642 176.870 0.028 0.000 1.078 6 L CA 1.570 56.404 54.840 -0.011 0.000 0.780 6 L CB -0.202 41.840 42.059 -0.027 0.000 0.939 6 L HN -0.028 nan 8.230 nan 0.000 0.451 7 E N -0.637 119.584 120.200 0.034 0.000 2.085 7 E HA -0.315 4.037 4.350 0.002 0.000 0.194 7 E C 2.002 178.641 176.600 0.065 0.000 0.994 7 E CA 1.294 57.743 56.400 0.083 0.000 0.801 7 E CB -0.211 29.520 29.700 0.052 0.000 0.743 7 E HN 0.461 nan 8.360 nan 0.000 0.453 8 Q N 1.350 121.149 119.800 -0.001 0.000 2.002 8 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 8 Q C 2.276 178.206 176.000 -0.118 0.000 0.988 8 Q CA 1.665 57.434 55.803 -0.057 0.000 0.843 8 Q CB -0.610 28.090 28.738 -0.064 0.000 0.908 8 Q HN 0.164 nan 8.270 nan 0.000 0.420 9 V N 0.497 120.330 119.914 -0.136 0.000 2.317 9 V HA -0.282 3.840 4.120 0.002 0.000 0.251 9 V C 2.063 178.078 176.094 -0.132 0.000 1.065 9 V CA 2.131 64.281 62.300 -0.250 0.000 1.049 9 V CB -1.019 30.703 31.823 -0.167 0.000 0.651 9 V HN 0.616 nan 8.190 nan 0.000 0.450 10 W N 0.356 121.553 121.300 -0.171 0.000 2.388 10 W HA -0.189 4.472 4.660 0.002 0.000 0.294 10 W C 2.486 178.939 176.519 -0.110 0.000 1.212 10 W CA 1.485 58.756 57.345 -0.124 0.000 1.271 10 W CB -0.041 29.364 29.460 -0.092 0.000 1.126 10 W HN 0.299 nan 8.180 nan 0.000 0.535 11 S N 1.023 116.550 115.700 -0.288 0.000 2.355 11 S HA -0.200 4.271 4.470 0.002 0.000 0.222 11 S C 1.424 175.826 174.600 -0.329 0.000 1.031 11 S CA 1.454 59.443 58.200 -0.352 0.000 0.993 11 S CB -0.507 62.588 63.200 -0.175 0.000 0.859 11 S HN 0.295 nan 8.310 nan 0.000 0.453 12 N N 1.490 120.030 118.700 -0.266 0.000 2.094 12 N HA -0.053 4.689 4.740 0.002 0.000 0.191 12 N C 1.618 177.018 175.510 -0.183 0.000 1.023 12 N CA 1.120 54.046 53.050 -0.206 0.000 0.857 12 N CB -0.418 37.871 38.487 -0.331 0.000 1.013 12 N HN 0.394 nan 8.380 nan 0.000 0.426 13 I N 1.035 121.438 120.570 -0.278 0.000 2.353 13 I HA -0.177 3.994 4.170 0.002 0.000 0.248 13 I C 2.212 178.082 176.117 -0.413 0.000 1.119 13 I CA 0.930 62.076 61.300 -0.256 0.000 1.417 13 I CB 0.018 37.905 38.000 -0.188 0.000 1.078 13 I HN 0.064 nan 8.210 nan 0.000 0.421 14 K N 0.400 120.402 120.400 -0.662 0.000 2.062 14 K HA -0.128 4.193 4.320 0.002 0.000 0.205 14 K C 2.319 178.717 176.600 -0.336 0.000 1.051 14 K CA 1.767 57.693 56.287 -0.602 0.000 0.941 14 K CB -0.113 31.928 32.500 -0.764 0.000 0.719 14 K HN 0.366 nan 8.250 nan 0.000 0.440 15 S N 1.060 116.595 115.700 -0.275 0.000 2.402 15 S HA -0.138 4.333 4.470 0.002 0.000 0.229 15 S C 1.745 176.251 174.600 -0.156 0.000 1.021 15 S CA 0.954 59.046 58.200 -0.179 0.000 0.974 15 S CB -0.228 62.889 63.200 -0.139 0.000 0.800 15 S HN 0.285 nan 8.310 nan 0.000 0.484 16 E N 1.911 122.017 120.200 -0.157 0.000 2.077 16 E HA -0.075 4.277 4.350 0.002 0.000 0.193 16 E C 2.456 178.924 176.600 -0.220 0.000 0.989 16 E CA 1.059 57.369 56.400 -0.149 0.000 0.800 16 E CB -0.467 29.166 29.700 -0.111 0.000 0.746 16 E HN 0.713 nan 8.360 nan 0.000 0.452 17 A N 1.471 124.144 122.820 -0.245 0.000 1.908 17 A HA -0.230 4.091 4.320 0.002 0.000 0.218 17 A C 2.064 179.506 177.584 -0.237 0.000 1.181 17 A CA 1.497 53.363 52.037 -0.285 0.000 0.627 17 A CB -0.427 18.447 19.000 -0.211 0.000 0.818 17 A HN 0.079 nan 8.150 nan 0.000 0.445 18 R N -0.506 119.894 120.500 -0.166 0.000 2.083 18 R HA -0.135 4.206 4.340 0.002 0.000 0.237 18 R C 2.502 178.734 176.300 -0.113 0.000 1.137 18 R CA 1.525 57.561 56.100 -0.107 0.000 0.951 18 R CB -0.506 29.741 30.300 -0.088 0.000 0.851 18 R HN 0.527 nan 8.270 nan 0.000 0.434 19 A N 0.957 123.695 122.820 -0.136 0.000 1.873 19 A HA -0.116 4.206 4.320 0.002 0.000 0.215 19 A C 2.191 179.680 177.584 -0.158 0.000 1.186 19 A CA 1.102 53.068 52.037 -0.118 0.000 0.616 19 A CB -0.615 18.323 19.000 -0.104 0.000 0.823 19 A HN 0.183 nan 8.150 nan 0.000 0.442 20 L N -0.554 120.492 121.223 -0.295 0.000 1.990 20 L HA -0.299 4.042 4.340 0.002 0.000 0.213 20 L C 3.127 179.796 176.870 -0.335 0.000 1.072 20 L CA 1.430 55.973 54.840 -0.495 0.000 0.755 20 L CB -0.678 40.715 42.059 -1.110 0.000 0.889 20 L HN 0.454 nan 8.230 nan 0.000 0.432 21 A N -0.358 122.313 122.820 -0.248 0.000 1.948 21 A HA -0.257 4.064 4.320 0.002 0.000 0.220 21 A C 2.163 179.806 177.584 0.098 0.000 1.177 21 A CA 2.032 54.143 52.037 0.124 0.000 0.636 21 A CB -0.500 18.572 19.000 0.120 0.000 0.815 21 A HN 0.522 nan 8.150 nan 0.000 0.449 22 E N -0.994 119.215 120.200 0.014 0.000 2.152 22 E HA -0.134 4.217 4.350 0.002 0.000 0.192 22 E C 1.895 178.514 176.600 0.031 0.000 0.983 22 E CA 1.256 57.667 56.400 0.018 0.000 0.818 22 E CB -0.234 29.460 29.700 -0.010 0.000 0.758 22 E HN 0.890 nan 8.360 nan 0.000 0.467 23 C N -0.152 119.165 119.300 0.028 0.000 2.791 23 C HA 0.302 4.763 4.460 0.002 0.000 0.270 23 C C 0.563 175.600 174.990 0.078 0.000 1.257 23 C CA -0.606 58.434 59.018 0.037 0.000 1.699 23 C CB -0.304 27.443 27.740 0.012 0.000 1.904 23 C HN 0.014 nan 8.230 nan 0.000 0.603 24 E N 0.788 121.068 120.200 0.134 0.000 2.874 24 E HA 0.357 4.709 4.350 0.002 0.000 0.320 24 E C -2.142 174.578 176.600 0.201 0.000 1.141 24 E CA -1.483 55.023 56.400 0.177 0.000 0.774 24 E CB 0.834 30.684 29.700 0.251 0.000 1.542 24 E HN 0.049 nan 8.360 nan 0.000 0.380 25 P HA -0.154 nan 4.420 nan 0.000 0.217 25 P C 1.381 178.744 177.300 0.106 0.000 1.148 25 P CA 1.243 64.409 63.100 0.110 0.000 0.828 25 P CB 0.103 31.844 31.700 0.068 0.000 0.783 26 M N -1.857 117.799 119.600 0.094 0.000 2.267 26 M HA -0.130 4.351 4.480 0.002 0.000 0.263 26 M C 1.367 177.701 176.300 0.057 0.000 1.063 26 M CA 1.544 56.882 55.300 0.063 0.000 1.090 26 M CB -0.384 32.243 32.600 0.046 0.000 1.392 26 M HN -0.031 nan 8.290 nan 0.000 0.422 27 L N -1.791 119.492 121.223 0.100 0.000 2.858 27 L HA 0.246 4.587 4.340 0.002 0.000 0.251 27 L C 2.181 179.069 176.870 0.030 0.000 1.149 27 L CA -0.353 54.476 54.840 -0.019 0.000 0.955 27 L CB -0.172 41.798 42.059 -0.148 0.000 1.289 27 L HN 0.123 nan 8.230 nan 0.000 0.542 28 A N 0.079 123.034 122.820 0.226 0.000 1.902 28 A HA -0.178 4.143 4.320 0.002 0.000 0.217 28 A C 2.418 180.131 177.584 0.215 0.000 1.181 28 A CA 2.248 54.466 52.037 0.301 0.000 0.623 28 A CB -0.364 18.747 19.000 0.186 0.000 0.818 28 A HN 0.341 nan 8.150 nan 0.000 0.443 29 S N -1.220 114.566 115.700 0.144 0.000 2.402 29 S HA -0.075 4.396 4.470 0.002 0.000 0.229 29 S C 1.618 176.323 174.600 0.174 0.000 1.021 29 S CA 1.269 59.552 58.200 0.139 0.000 0.974 29 S CB -0.463 62.799 63.200 0.104 0.000 0.800 29 S HN 0.673 nan 8.310 nan 0.000 0.484 30 F N 1.932 121.864 119.950 -0.030 0.000 2.113 30 F HA -0.038 4.491 4.527 0.002 0.000 0.297 30 F C 1.548 177.311 175.800 -0.062 0.000 1.103 30 F CA 1.143 59.091 58.000 -0.086 0.000 1.248 30 F CB -0.533 38.336 39.000 -0.218 0.000 0.999 30 F HN 0.104 nan 8.300 nan 0.000 0.475 31 F N 0.051 119.886 119.950 -0.191 0.000 2.216 31 F HA -0.102 4.427 4.527 0.003 0.000 0.300 31 F C 2.597 178.289 175.800 -0.180 0.000 1.085 31 F CA 1.809 59.631 58.000 -0.297 0.000 1.326 31 F CB -1.424 37.533 39.000 -0.072 0.000 1.027 31 F HN 0.185 nan 8.300 nan 0.000 0.497 32 H N -0.367 118.712 119.070 0.015 0.000 2.363 32 H HA 0.086 4.644 4.556 0.002 0.000 0.301 32 H C 2.149 177.387 175.328 -0.150 0.000 1.074 32 H CA 1.378 57.401 56.048 -0.041 0.000 1.354 32 H CB -0.066 29.691 29.762 -0.009 0.000 1.397 32 H HN 0.085 nan 8.280 nan 0.000 0.516 33 A N -0.661 122.080 122.820 -0.131 0.000 2.014 33 A HA -0.074 4.247 4.320 0.002 0.000 0.218 33 A C 2.352 179.588 177.584 -0.580 0.000 1.163 33 A CA 1.685 53.543 52.037 -0.298 0.000 0.652 33 A CB -0.645 18.337 19.000 -0.029 0.000 0.808 33 A HN 0.658 nan 8.150 nan 0.000 0.449 34 T N -3.687 110.662 114.554 -0.343 0.000 3.039 34 T HA 0.323 4.675 4.350 0.002 0.000 0.250 34 T C 1.541 176.329 174.700 0.147 0.000 1.052 34 T CA 0.895 62.893 62.100 -0.171 0.000 1.125 34 T CB -0.114 68.636 68.868 -0.198 0.000 0.908 34 T HN 0.237 nan 8.240 nan 0.000 0.473 35 L N -0.599 120.649 121.223 0.042 0.000 2.738 35 L HA 0.446 4.787 4.340 0.002 0.000 0.175 35 L C 2.456 179.371 176.870 0.076 0.000 1.125 35 L CA -0.074 54.881 54.840 0.191 0.000 0.857 35 L CB -0.367 41.713 42.059 0.034 0.000 1.300 35 L HN 0.035 nan 8.230 nan 0.000 0.499 36 L N 1.013 122.160 121.223 -0.126 0.000 2.042 36 L HA -0.228 4.113 4.340 0.002 0.000 0.210 36 L C 2.459 179.156 176.870 -0.288 0.000 1.076 36 L CA 1.713 56.440 54.840 -0.189 0.000 0.749 36 L CB -0.453 41.529 42.059 -0.127 0.000 0.893 36 L HN 0.305 nan 8.230 nan 0.000 0.432 37 K N -1.093 118.959 120.400 -0.580 0.000 2.486 37 K HA -0.035 4.286 4.320 0.002 0.000 0.194 37 K C 0.470 176.793 176.600 -0.462 0.000 1.033 37 K CA 0.231 56.135 56.287 -0.638 0.000 1.004 37 K CB 0.182 32.171 32.500 -0.852 0.000 0.798 37 K HN 0.285 nan 8.250 nan 0.000 0.495 38 H N 0.130 119.177 119.070 -0.039 0.000 2.508 38 H HA 0.146 4.704 4.556 0.002 0.000 0.344 38 H C 0.166 175.604 175.328 0.184 0.000 1.192 38 H CA -0.277 55.790 56.048 0.032 0.000 1.290 38 H CB 1.792 31.540 29.762 -0.023 0.000 1.571 38 H HN 0.135 nan 8.280 nan 0.000 0.555 39 E N 0.154 120.460 120.200 0.176 0.000 2.431 39 E HA 0.003 4.354 4.350 0.002 0.000 0.200 39 E C -0.255 176.322 176.600 -0.038 0.000 0.995 39 E CA 0.180 56.670 56.400 0.150 0.000 0.915 39 E CB 0.565 30.295 29.700 0.050 0.000 0.930 39 E HN 0.631 nan 8.360 nan 0.000 0.496 40 N N -1.507 116.824 118.700 -0.615 0.000 3.277 40 N HA 0.023 4.764 4.740 0.002 0.000 0.278 40 N C 0.020 174.482 175.510 -1.748 0.000 1.544 40 N CA -0.620 51.646 53.050 -1.307 0.000 0.869 40 N CB 0.398 38.547 38.487 -0.564 0.000 1.584 40 N HN -0.134 nan 8.380 nan 0.000 0.564 41 L N -0.102 120.392 121.223 -1.215 0.000 2.131 41 L HA 0.424 4.766 4.340 0.002 0.000 0.206 41 L C 1.933 178.492 176.870 -0.517 0.000 1.087 41 L CA 2.284 56.642 54.840 -0.804 0.000 0.767 41 L CB -1.134 40.712 42.059 -0.355 0.000 0.917 41 L HN 0.865 nan 8.230 nan 0.000 0.441 42 G N -1.101 107.426 108.800 -0.456 0.000 2.446 42 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 42 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 42 G C 1.545 176.340 174.900 -0.175 0.000 1.168 42 G CA 1.002 45.904 45.100 -0.328 0.000 0.771 42 G HN 0.482 nan 8.290 nan 0.000 0.551 43 S N 1.159 116.686 115.700 -0.288 0.000 2.356 43 S HA -0.047 4.424 4.470 0.002 0.000 0.223 43 S C 2.823 177.094 174.600 -0.548 0.000 1.032 43 S CA 1.352 59.372 58.200 -0.300 0.000 1.005 43 S CB -0.536 62.528 63.200 -0.227 0.000 0.867 43 S HN 0.618 nan 8.310 nan 0.000 0.449 44 A N 1.395 123.837 122.820 -0.630 0.000 1.883 44 A HA -0.079 4.243 4.320 0.002 0.000 0.217 44 A C 2.128 179.605 177.584 -0.178 0.000 1.186 44 A CA 1.507 53.236 52.037 -0.514 0.000 0.624 44 A CB -0.790 18.081 19.000 -0.214 0.000 0.822 44 A HN 0.404 nan 8.150 nan 0.000 0.444 45 L N 0.752 121.922 121.223 -0.087 0.000 2.141 45 L HA -0.101 4.240 4.340 0.002 0.000 0.209 45 L C 2.736 179.686 176.870 0.133 0.000 1.094 45 L CA 2.583 57.476 54.840 0.088 0.000 0.763 45 L CB -0.674 41.444 42.059 0.099 0.000 0.908 45 L HN 0.543 nan 8.230 nan 0.000 0.437 46 S N -1.929 113.839 115.700 0.112 0.000 2.371 46 S HA -0.256 4.215 4.470 0.002 0.000 0.224 46 S C 2.190 176.809 174.600 0.031 0.000 1.029 46 S CA 1.019 59.246 58.200 0.044 0.000 0.978 46 S CB -1.136 62.058 63.200 -0.010 0.000 0.833 46 S HN 0.531 nan 8.310 nan 0.000 0.466 47 Y N 1.807 122.051 120.300 -0.093 0.000 2.128 47 Y HA -0.030 4.521 4.550 0.002 0.000 0.284 47 Y C 2.105 178.007 175.900 0.004 0.000 1.154 47 Y CA 1.740 59.816 58.100 -0.040 0.000 1.149 47 Y CB -0.334 38.091 38.460 -0.058 0.000 0.976 47 Y HN 0.253 nan 8.280 nan 0.000 0.505 48 I N -0.608 120.081 120.570 0.198 0.000 2.163 48 I HA -0.338 3.834 4.170 0.002 0.000 0.240 48 I C 2.246 178.370 176.117 0.012 0.000 1.081 48 I CA 1.278 62.654 61.300 0.128 0.000 1.353 48 I CB -0.381 37.702 38.000 0.137 0.000 1.054 48 I HN 0.237 nan 8.210 nan 0.000 0.407 49 L N 0.304 121.543 121.223 0.027 0.000 2.046 49 L HA -0.231 4.110 4.340 0.002 0.000 0.208 49 L C 2.832 179.698 176.870 -0.007 0.000 1.077 49 L CA 1.306 56.157 54.840 0.018 0.000 0.747 49 L CB -0.782 41.298 42.059 0.034 0.000 0.896 49 L HN 0.266 nan 8.230 nan 0.000 0.432 50 A N 0.772 123.564 122.820 -0.047 0.000 1.865 50 A HA -0.281 4.041 4.320 0.002 0.000 0.217 50 A C 1.974 179.509 177.584 -0.081 0.000 1.191 50 A CA 2.457 54.444 52.037 -0.083 0.000 0.623 50 A CB -0.964 17.950 19.000 -0.143 0.000 0.826 50 A HN 0.559 nan 8.150 nan 0.000 0.444 51 N N -0.811 117.824 118.700 -0.109 0.000 2.381 51 N HA -0.094 4.648 4.740 0.002 0.000 0.182 51 N C 1.588 177.099 175.510 0.001 0.000 1.025 51 N CA 0.835 53.843 53.050 -0.069 0.000 0.888 51 N CB 0.017 38.467 38.487 -0.061 0.000 0.965 51 N HN 0.273 nan 8.380 nan 0.000 0.438 52 K N 0.871 121.288 120.400 0.028 0.000 2.116 52 K HA 0.064 4.386 4.320 0.002 0.000 0.203 52 K C 1.594 178.223 176.600 0.049 0.000 1.052 52 K CA 0.690 57.049 56.287 0.121 0.000 0.952 52 K CB -0.082 32.546 32.500 0.214 0.000 0.729 52 K HN 0.281 nan 8.250 nan 0.000 0.446 53 L N 0.993 122.225 121.223 0.014 0.000 2.591 53 L HA 0.185 4.527 4.340 0.002 0.000 0.228 53 L C 0.896 177.750 176.870 -0.027 0.000 1.133 53 L CA -0.408 54.408 54.840 -0.039 0.000 0.880 53 L CB -0.414 41.646 42.059 0.002 0.000 1.033 53 L HN -0.110 nan 8.230 nan 0.000 0.450 54 A N 1.411 124.220 122.820 -0.019 0.000 2.561 54 A HA 0.139 4.460 4.320 0.002 0.000 0.234 54 A C -0.024 177.559 177.584 -0.001 0.000 1.055 54 A CA 0.548 52.580 52.037 -0.008 0.000 0.756 54 A CB -0.115 18.873 19.000 -0.020 0.000 0.986 54 A HN 0.526 nan 8.150 nan 0.000 0.505 55 N N 0.948 119.664 118.700 0.025 0.000 2.504 55 N HA 0.440 5.181 4.740 0.002 0.000 0.268 55 N C -2.554 172.976 175.510 0.033 0.000 1.184 55 N CA -1.297 51.775 53.050 0.037 0.000 0.875 55 N CB 1.795 40.336 38.487 0.091 0.000 1.630 55 N HN 0.122 nan 8.380 nan 0.000 0.486 56 P HA -0.104 nan 4.420 nan 0.000 0.218 56 P C 0.807 178.112 177.300 0.010 0.000 1.146 56 P CA 1.164 64.271 63.100 0.012 0.000 0.820 56 P CB 0.181 31.887 31.700 0.011 0.000 0.778 57 I N -2.698 117.890 120.570 0.030 0.000 2.353 57 I HA -0.066 4.105 4.170 0.002 0.000 0.248 57 I C 1.515 177.596 176.117 -0.058 0.000 1.119 57 I CA 1.045 62.342 61.300 -0.005 0.000 1.417 57 I CB 0.034 38.055 38.000 0.035 0.000 1.078 57 I HN -0.038 nan 8.210 nan 0.000 0.421 58 M N 1.088 120.678 119.600 -0.017 0.000 2.150 58 M HA 0.359 4.841 4.480 0.002 0.000 0.255 58 M C -2.769 173.530 176.300 -0.000 0.000 0.963 58 M CA -1.756 53.520 55.300 -0.041 0.000 1.033 58 M CB 1.759 34.298 32.600 -0.102 0.000 2.007 58 M HN -0.292 nan 8.290 nan 0.000 0.462 59 P HA 0.256 nan 4.420 nan 0.000 0.274 59 P C 0.089 177.371 177.300 -0.029 0.000 1.246 59 P CA -0.046 63.043 63.100 -0.018 0.000 0.795 59 P CB 0.587 32.273 31.700 -0.022 0.000 1.006 60 A N 1.692 124.486 122.820 -0.044 0.000 1.892 60 A HA -0.220 4.102 4.320 0.002 0.000 0.218 60 A C 2.124 179.659 177.584 -0.081 0.000 1.188 60 A CA 1.770 53.763 52.037 -0.074 0.000 0.631 60 A CB -1.755 17.177 19.000 -0.113 0.000 0.822 60 A HN 0.655 nan 8.150 nan 0.000 0.447 61 I N -0.711 119.817 120.570 -0.070 0.000 2.194 61 I HA -0.316 3.855 4.170 0.002 0.000 0.246 61 I C 2.638 178.729 176.117 -0.043 0.000 1.093 61 I CA 1.517 62.784 61.300 -0.054 0.000 1.355 61 I CB -0.162 37.819 38.000 -0.033 0.000 1.046 61 I HN 0.371 nan 8.210 nan 0.000 0.413 62 A N 0.761 123.557 122.820 -0.040 0.000 1.872 62 A HA -0.124 4.198 4.320 0.002 0.000 0.214 62 A C 2.207 179.765 177.584 -0.044 0.000 1.187 62 A CA 1.285 53.299 52.037 -0.039 0.000 0.614 62 A CB -0.788 18.188 19.000 -0.039 0.000 0.826 62 A HN 0.474 nan 8.150 nan 0.000 0.442 63 I N -0.679 119.865 120.570 -0.042 0.000 2.194 63 I HA -0.313 3.859 4.170 0.002 0.000 0.246 63 I C 2.720 178.794 176.117 -0.071 0.000 1.093 63 I CA 1.799 63.074 61.300 -0.042 0.000 1.355 63 I CB -0.307 37.678 38.000 -0.025 0.000 1.046 63 I HN 0.383 nan 8.210 nan 0.000 0.413 64 R N 0.929 121.382 120.500 -0.078 0.000 2.127 64 R HA -0.203 4.138 4.340 0.002 0.000 0.238 64 R C 2.084 178.324 176.300 -0.100 0.000 1.134 64 R CA 1.562 57.607 56.100 -0.091 0.000 0.975 64 R CB -0.069 30.189 30.300 -0.070 0.000 0.865 64 R HN 0.430 nan 8.270 nan 0.000 0.447 65 E N -0.540 119.615 120.200 -0.074 0.000 2.106 65 E HA -0.132 4.220 4.350 0.002 0.000 0.192 65 E C 1.936 178.480 176.600 -0.094 0.000 0.984 65 E CA 1.275 57.634 56.400 -0.069 0.000 0.806 65 E CB 0.200 29.875 29.700 -0.041 0.000 0.750 65 E HN 0.177 nan 8.360 nan 0.000 0.458 66 V N 0.779 120.640 119.914 -0.089 0.000 2.307 66 V HA -0.217 3.904 4.120 0.002 0.000 0.245 66 V C 2.372 178.329 176.094 -0.228 0.000 1.045 66 V CA 1.189 63.435 62.300 -0.089 0.000 1.024 66 V CB -0.375 31.430 31.823 -0.029 0.000 0.651 66 V HN 0.121 nan 8.190 nan 0.000 0.449 67 V N 0.010 119.759 119.914 -0.276 0.000 2.324 67 V HA -0.320 3.801 4.120 0.002 0.000 0.250 67 V C 2.413 178.078 176.094 -0.716 0.000 1.060 67 V CA 2.306 64.302 62.300 -0.507 0.000 1.042 67 V CB -0.650 30.917 31.823 -0.426 0.000 0.650 67 V HN 0.615 nan 8.190 nan 0.000 0.450 68 E N -0.667 119.276 120.200 -0.428 0.000 2.152 68 E HA -0.196 4.156 4.350 0.002 0.000 0.192 68 E C 2.278 178.711 176.600 -0.279 0.000 0.983 68 E CA 0.829 57.043 56.400 -0.311 0.000 0.818 68 E CB -0.055 29.559 29.700 -0.143 0.000 0.758 68 E HN 0.667 nan 8.360 nan 0.000 0.467 69 E N 0.564 120.593 120.200 -0.285 0.000 2.077 69 E HA -0.218 4.134 4.350 0.002 0.000 0.193 69 E C 1.957 178.240 176.600 -0.528 0.000 0.989 69 E CA 0.996 57.251 56.400 -0.242 0.000 0.800 69 E CB -0.007 29.632 29.700 -0.102 0.000 0.746 69 E HN 0.229 nan 8.360 nan 0.000 0.452 70 A N 0.349 122.592 122.820 -0.961 0.000 1.873 70 A HA -0.167 4.154 4.320 0.002 0.000 0.215 70 A C 1.912 179.041 177.584 -0.757 0.000 1.186 70 A CA 1.264 52.325 52.037 -1.627 0.000 0.616 70 A CB -0.835 17.259 19.000 -1.510 0.000 0.823 70 A HN 0.359 nan 8.150 nan 0.000 0.442 71 Y N -0.243 119.769 120.300 -0.479 0.000 2.224 71 Y HA -0.140 4.412 4.550 0.003 0.000 0.289 71 Y C 2.477 178.251 175.900 -0.208 0.000 1.146 71 Y CA 1.194 59.123 58.100 -0.286 0.000 1.182 71 Y CB -0.840 37.493 38.460 -0.213 0.000 0.983 71 Y HN 0.371 nan 8.280 nan 0.000 0.524 72 R N -0.117 120.352 120.500 -0.050 0.000 2.092 72 R HA -0.137 4.205 4.340 0.002 0.000 0.231 72 R C 2.655 178.954 176.300 -0.001 0.000 1.119 72 R CA 1.487 57.572 56.100 -0.025 0.000 0.970 72 R CB -0.282 29.998 30.300 -0.035 0.000 0.864 72 R HN 0.259 nan 8.270 nan 0.000 0.440 73 S N -0.735 114.954 115.700 -0.019 0.000 2.395 73 S HA -0.095 4.376 4.470 0.002 0.000 0.225 73 S C 0.304 174.988 174.600 0.139 0.000 1.027 73 S CA 0.964 59.241 58.200 0.129 0.000 0.965 73 S CB 0.171 63.605 63.200 0.390 0.000 0.812 73 S HN 0.314 nan 8.310 nan 0.000 0.482 74 D N 0.290 120.718 120.400 0.047 0.000 2.408 74 D HA 0.631 5.273 4.640 0.002 0.000 0.261 74 D C 0.408 176.744 176.300 0.059 0.000 1.190 74 D CA 0.023 54.084 54.000 0.102 0.000 0.910 74 D CB 1.138 42.050 40.800 0.187 0.000 1.097 74 D HN 0.207 nan 8.370 nan 0.000 0.522 75 A N 3.003 125.853 122.820 0.051 0.000 2.066 75 A HA -0.161 4.161 4.320 0.002 0.000 0.218 75 A C 1.831 179.402 177.584 -0.022 0.000 1.157 75 A CA 0.744 52.775 52.037 -0.009 0.000 0.670 75 A CB -0.616 18.379 19.000 -0.009 0.000 0.804 75 A HN 0.752 nan 8.150 nan 0.000 0.453 76 H N -0.500 118.552 119.070 -0.030 0.000 2.545 76 H HA 0.040 4.598 4.556 0.003 0.000 0.282 76 H C 1.679 176.981 175.328 -0.042 0.000 1.020 76 H CA 1.157 57.188 56.048 -0.028 0.000 1.243 76 H CB -0.086 29.681 29.762 0.010 0.000 1.377 76 H HN 0.477 nan 8.280 nan 0.000 0.581 77 M N -0.114 119.440 119.600 -0.077 0.000 2.149 77 M HA -0.173 4.309 4.480 0.002 0.000 0.261 77 M C 2.266 178.392 176.300 -0.290 0.000 1.064 77 M CA 1.405 56.636 55.300 -0.115 0.000 1.102 77 M CB -0.042 32.580 32.600 0.037 0.000 1.369 77 M HN 0.262 nan 8.290 nan 0.000 0.408 78 I N -0.902 119.418 120.570 -0.416 0.000 2.353 78 I HA -0.209 3.962 4.170 0.002 0.000 0.248 78 I C 2.242 178.177 176.117 -0.303 0.000 1.119 78 I CA 0.695 61.720 61.300 -0.458 0.000 1.417 78 I CB -0.271 37.411 38.000 -0.529 0.000 1.078 78 I HN 0.038 nan 8.210 nan 0.000 0.421 79 V N 0.324 120.048 119.914 -0.317 0.000 2.287 79 V HA -0.313 3.809 4.120 0.002 0.000 0.248 79 V C 2.560 178.475 176.094 -0.298 0.000 1.053 79 V CA 2.235 64.361 62.300 -0.290 0.000 1.027 79 V CB -0.697 30.942 31.823 -0.307 0.000 0.646 79 V HN 0.383 nan 8.190 nan 0.000 0.447 80 S N 0.117 115.552 115.700 -0.441 0.000 2.374 80 S HA -0.238 4.233 4.470 0.002 0.000 0.227 80 S C 2.172 176.719 174.600 -0.088 0.000 1.037 80 S CA 1.578 59.632 58.200 -0.244 0.000 1.024 80 S CB -0.535 62.544 63.200 -0.202 0.000 0.861 80 S HN 0.686 nan 8.310 nan 0.000 0.456 81 A N 1.129 123.899 122.820 -0.084 0.000 1.969 81 A HA 0.202 4.524 4.320 0.002 0.000 0.218 81 A C 2.268 179.934 177.584 0.136 0.000 1.169 81 A CA 1.551 53.626 52.037 0.062 0.000 0.635 81 A CB -0.839 18.183 19.000 0.037 0.000 0.810 81 A HN 0.507 nan 8.150 nan 0.000 0.445 82 A N 0.083 122.914 122.820 0.017 0.000 1.841 82 A HA -0.117 4.205 4.320 0.002 0.000 0.214 82 A C 2.195 179.806 177.584 0.045 0.000 1.195 82 A CA 1.235 53.286 52.037 0.023 0.000 0.611 82 A CB -0.511 18.472 19.000 -0.029 0.000 0.835 82 A HN 0.432 nan 8.150 nan 0.000 0.443 83 R N 0.043 120.556 120.500 0.021 0.000 2.139 83 R HA -0.161 4.180 4.340 0.002 0.000 0.243 83 R C 1.392 177.737 176.300 0.074 0.000 1.145 83 R CA 1.667 57.791 56.100 0.039 0.000 0.976 83 R CB -0.688 29.626 30.300 0.024 0.000 0.866 83 R HN 0.533 nan 8.270 nan 0.000 0.449 84 D N 0.492 120.958 120.400 0.110 0.000 2.123 84 D HA -0.033 4.609 4.640 0.002 0.000 0.200 84 D C 2.056 178.470 176.300 0.190 0.000 0.976 84 D CA 0.701 54.802 54.000 0.169 0.000 0.831 84 D CB -0.190 40.750 40.800 0.235 0.000 0.974 84 D HN 0.179 nan 8.370 nan 0.000 0.469 85 I N 0.822 121.499 120.570 0.178 0.000 2.099 85 I HA -0.268 3.903 4.170 0.002 0.000 0.239 85 I C 2.402 178.569 176.117 0.084 0.000 1.066 85 I CA 0.875 62.198 61.300 0.039 0.000 1.324 85 I CB -0.290 37.717 38.000 0.012 0.000 1.037 85 I HN -0.023 nan 8.210 nan 0.000 0.401 86 L N 0.536 121.834 121.223 0.125 0.000 2.129 86 L HA -0.270 4.072 4.340 0.002 0.000 0.212 86 L C 2.763 179.684 176.870 0.085 0.000 1.087 86 L CA 1.388 56.316 54.840 0.146 0.000 0.757 86 L CB -0.804 41.324 42.059 0.115 0.000 0.896 86 L HN 0.311 nan 8.230 nan 0.000 0.434 87 A N -0.349 122.512 122.820 0.069 0.000 1.897 87 A HA -0.088 4.234 4.320 0.002 0.000 0.215 87 A C 2.272 179.872 177.584 0.027 0.000 1.181 87 A CA 1.501 53.567 52.037 0.049 0.000 0.620 87 A CB -0.601 18.433 19.000 0.057 0.000 0.821 87 A HN 0.207 nan 8.150 nan 0.000 0.443 88 V N 0.077 120.002 119.914 0.019 0.000 2.358 88 V HA -0.190 3.932 4.120 0.002 0.000 0.246 88 V C 2.572 178.637 176.094 -0.048 0.000 1.047 88 V CA 2.163 64.453 62.300 -0.017 0.000 1.035 88 V CB -0.928 30.869 31.823 -0.043 0.000 0.658 88 V HN 0.599 nan 8.190 nan 0.000 0.452 89 R N 0.289 120.751 120.500 -0.062 0.000 2.115 89 R HA -0.067 4.274 4.340 0.002 0.000 0.230 89 R C 1.933 178.179 176.300 -0.090 0.000 1.111 89 R CA 1.498 57.521 56.100 -0.129 0.000 0.976 89 R CB -0.626 29.531 30.300 -0.239 0.000 0.870 89 R HN 0.426 nan 8.270 nan 0.000 0.445 90 L N -0.235 120.968 121.223 -0.033 0.000 2.162 90 L HA 0.116 4.457 4.340 0.002 0.000 0.205 90 L C 1.753 178.617 176.870 -0.011 0.000 1.086 90 L CA 1.610 56.442 54.840 -0.014 0.000 0.778 90 L CB -0.000 42.069 42.059 0.017 0.000 0.928 90 L HN 0.107 nan 8.230 nan 0.000 0.446 91 R N -1.900 118.596 120.500 -0.006 0.000 2.250 91 R HA 0.129 4.471 4.340 0.002 0.000 0.194 91 R C -0.028 176.271 176.300 -0.001 0.000 0.927 91 R CA 0.004 56.106 56.100 0.003 0.000 1.052 91 R CB 0.150 30.459 30.300 0.015 0.000 1.055 91 R HN 0.080 nan 8.270 nan 0.000 0.537 92 D N 2.483 122.873 120.400 -0.017 0.000 2.380 92 D HA 0.087 4.728 4.640 0.002 0.000 0.230 92 D C -1.521 174.763 176.300 -0.028 0.000 1.154 92 D CA -2.533 51.455 54.000 -0.021 0.000 0.859 92 D CB 1.454 42.227 40.800 -0.045 0.000 1.045 92 D HN -0.064 nan 8.370 nan 0.000 0.495 93 P HA -0.043 nan 4.420 nan 0.000 0.230 93 P C 0.541 177.828 177.300 -0.021 0.000 1.158 93 P CA 0.357 63.448 63.100 -0.016 0.000 0.769 93 P CB 0.336 32.036 31.700 -0.001 0.000 0.807 94 A N -0.373 122.436 122.820 -0.019 0.000 2.345 94 A HA 0.279 4.600 4.320 0.002 0.000 0.225 94 A C 0.708 178.268 177.584 -0.040 0.000 1.243 94 A CA 0.078 52.103 52.037 -0.021 0.000 0.875 94 A CB -0.037 18.961 19.000 -0.004 0.000 0.929 94 A HN 0.056 nan 8.150 nan 0.000 0.502 95 V N 1.792 121.671 119.914 -0.058 0.000 2.350 95 V HA 0.240 4.362 4.120 0.002 0.000 0.285 95 V C -0.277 175.752 176.094 -0.109 0.000 1.014 95 V CA -0.247 62.006 62.300 -0.078 0.000 0.831 95 V CB 1.423 33.191 31.823 -0.091 0.000 1.000 95 V HN 0.608 nan 8.190 nan 0.000 0.433 96 D N 2.556 122.892 120.400 -0.107 0.000 2.433 96 D HA 0.144 4.786 4.640 0.002 0.000 0.211 96 D C 0.282 176.467 176.300 -0.191 0.000 1.114 96 D CA -0.093 53.825 54.000 -0.137 0.000 0.837 96 D CB 0.591 41.337 40.800 -0.089 0.000 0.984 96 D HN 0.412 nan 8.370 nan 0.000 0.505 97 K N -0.409 119.884 120.400 -0.178 0.000 2.316 97 K HA 0.317 4.638 4.320 0.002 0.000 0.251 97 K C -0.297 176.178 176.600 -0.208 0.000 0.934 97 K CA -0.816 55.362 56.287 -0.181 0.000 0.802 97 K CB 1.857 34.315 32.500 -0.071 0.000 1.171 97 K HN -0.270 nan 8.250 nan 0.000 0.426 98 Y N 0.327 120.579 120.300 -0.080 0.000 2.274 98 Y HA -0.253 4.298 4.550 0.002 0.000 0.290 98 Y C 2.403 178.229 175.900 -0.124 0.000 1.145 98 Y CA 1.620 59.662 58.100 -0.096 0.000 1.203 98 Y CB -0.166 38.246 38.460 -0.080 0.000 0.984 98 Y HN 0.652 nan 8.280 nan 0.000 0.533 99 S N -1.599 114.126 115.700 0.041 0.000 2.469 99 S HA -0.161 4.311 4.470 0.002 0.000 0.238 99 S C 1.794 176.350 174.600 -0.073 0.000 0.998 99 S CA 1.393 59.576 58.200 -0.028 0.000 0.957 99 S CB -0.879 62.294 63.200 -0.045 0.000 0.764 99 S HN 0.408 nan 8.310 nan 0.000 0.514 100 T N 3.491 118.015 114.554 -0.049 0.000 2.701 100 T HA 0.029 4.380 4.350 0.002 0.000 0.263 100 T C -0.650 173.990 174.700 -0.100 0.000 1.040 100 T CA 1.382 63.489 62.100 0.012 0.000 1.147 100 T CB -1.386 67.514 68.868 0.053 0.000 0.865 100 T HN 0.413 nan 8.240 nan 0.000 0.426 101 P HA -0.058 nan 4.420 nan 0.000 0.214 101 P C 1.730 178.586 177.300 -0.740 0.000 1.163 101 P CA 0.674 63.478 63.100 -0.493 0.000 0.883 101 P CB -0.275 31.027 31.700 -0.663 0.000 0.788 102 L N -1.047 119.729 121.223 -0.745 0.000 2.043 102 L HA -0.158 4.184 4.340 0.002 0.000 0.212 102 L C 2.262 179.187 176.870 0.090 0.000 1.075 102 L CA 1.864 56.480 54.840 -0.373 0.000 0.752 102 L CB -1.461 40.497 42.059 -0.169 0.000 0.891 102 L HN -0.113 nan 8.230 nan 0.000 0.432 103 L N -2.649 118.523 121.223 -0.086 0.000 2.162 103 L HA -0.113 4.228 4.340 0.002 0.000 0.205 103 L C 1.582 178.447 176.870 -0.008 0.000 1.086 103 L CA 0.821 55.558 54.840 -0.172 0.000 0.778 103 L CB -0.159 41.477 42.059 -0.706 0.000 0.928 103 L HN 0.283 nan 8.230 nan 0.000 0.446 104 Y N -2.332 118.093 120.300 0.209 0.000 2.476 104 Y HA 0.249 4.800 4.550 0.002 0.000 0.274 104 Y C 0.194 176.074 175.900 -0.032 0.000 1.120 104 Y CA -1.171 57.031 58.100 0.169 0.000 1.214 104 Y CB 0.300 38.823 38.460 0.104 0.000 1.285 104 Y HN -0.162 nan 8.280 nan 0.000 0.520 105 L N 3.116 124.261 121.223 -0.130 0.000 2.342 105 L HA 0.170 4.512 4.340 0.002 0.000 0.285 105 L C 1.522 178.205 176.870 -0.312 0.000 1.095 105 L CA -0.208 54.529 54.840 -0.172 0.000 0.843 105 L CB 0.793 42.764 42.059 -0.145 0.000 1.201 105 L HN 0.269 nan 8.230 nan 0.000 0.445 106 K N 2.087 122.363 120.400 -0.206 0.000 2.103 106 K HA -0.119 4.202 4.320 0.002 0.000 0.207 106 K C 1.642 178.072 176.600 -0.284 0.000 1.048 106 K CA 1.555 57.626 56.287 -0.360 0.000 0.930 106 K CB -0.443 31.907 32.500 -0.251 0.000 0.716 106 K HN 0.573 nan 8.250 nan 0.000 0.444 107 G N 0.284 109.012 108.800 -0.120 0.000 2.443 107 G HA2 -0.223 3.739 3.960 0.002 0.000 0.219 107 G HA3 -0.223 3.739 3.960 0.002 0.000 0.219 107 G C 1.267 176.145 174.900 -0.037 0.000 1.131 107 G CA 0.518 45.590 45.100 -0.048 0.000 0.775 107 G HN 0.428 nan 8.290 nan 0.000 0.547 108 F N 0.905 120.739 119.950 -0.193 0.000 2.187 108 F HA 0.079 4.607 4.527 0.002 0.000 0.295 108 F C 2.575 178.319 175.800 -0.094 0.000 1.091 108 F CA 1.565 59.470 58.000 -0.158 0.000 1.308 108 F CB -0.255 38.615 39.000 -0.217 0.000 1.030 108 F HN 0.287 nan 8.300 nan 0.000 0.487 109 H N -0.257 118.778 119.070 -0.059 0.000 2.353 109 H HA -0.082 4.475 4.556 0.003 0.000 0.300 109 H C 2.404 177.653 175.328 -0.132 0.000 1.090 109 H CA 0.936 56.889 56.048 -0.158 0.000 1.327 109 H CB -0.345 29.286 29.762 -0.218 0.000 1.383 109 H HN 0.397 nan 8.280 nan 0.000 0.508 110 A N 1.007 123.827 122.820 -0.001 0.000 1.902 110 A HA -0.165 4.156 4.320 0.002 0.000 0.217 110 A C 2.258 179.888 177.584 0.078 0.000 1.181 110 A CA 1.392 53.514 52.037 0.142 0.000 0.623 110 A CB -0.620 18.466 19.000 0.144 0.000 0.818 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 L N -0.435 120.765 121.223 -0.038 0.000 2.017 111 L HA -0.179 4.163 4.340 0.002 0.000 0.208 111 L C 2.410 179.290 176.870 0.016 0.000 1.073 111 L CA 2.218 57.039 54.840 -0.033 0.000 0.745 111 L CB -0.671 41.313 42.059 -0.125 0.000 0.894 111 L HN 0.379 nan 8.230 nan 0.000 0.432 112 Q N -0.290 119.411 119.800 -0.164 0.000 2.119 112 Q HA -0.034 4.308 4.340 0.002 0.000 0.201 112 Q C 2.338 178.350 176.000 0.020 0.000 0.972 112 Q CA 1.469 57.207 55.803 -0.108 0.000 0.847 112 Q CB -0.906 27.688 28.738 -0.241 0.000 0.903 112 Q HN 0.625 nan 8.270 nan 0.000 0.433 113 A N 0.790 123.648 122.820 0.065 0.000 1.908 113 A HA -0.242 4.079 4.320 0.002 0.000 0.218 113 A C 2.056 179.696 177.584 0.093 0.000 1.181 113 A CA 1.655 53.750 52.037 0.097 0.000 0.627 113 A CB -1.056 18.042 19.000 0.163 0.000 0.818 113 A HN 0.472 nan 8.150 nan 0.000 0.445 114 Y N 0.828 121.150 120.300 0.037 0.000 2.165 114 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 114 Y C 2.312 178.266 175.900 0.090 0.000 1.155 114 Y CA 2.067 60.193 58.100 0.043 0.000 1.164 114 Y CB -0.363 38.101 38.460 0.006 0.000 0.978 114 Y HN 0.255 nan 8.280 nan 0.000 0.513 115 R N 0.211 120.509 120.500 -0.336 0.000 2.127 115 R HA -0.158 4.183 4.340 0.002 0.000 0.238 115 R C 2.193 178.408 176.300 -0.142 0.000 1.134 115 R CA 2.009 57.885 56.100 -0.374 0.000 0.975 115 R CB -0.544 29.723 30.300 -0.056 0.000 0.865 115 R HN 0.466 nan 8.270 nan 0.000 0.447 116 I N -0.352 120.183 120.570 -0.058 0.000 2.400 116 I HA -0.070 4.101 4.170 0.002 0.000 0.248 116 I C 2.597 178.784 176.117 0.117 0.000 1.109 116 I CA 1.049 62.367 61.300 0.030 0.000 1.425 116 I CB -0.539 37.443 38.000 -0.031 0.000 1.094 116 I HN 0.210 nan 8.210 nan 0.000 0.425 117 G N 0.167 108.995 108.800 0.048 0.000 2.469 117 G HA2 -0.323 3.639 3.960 0.002 0.000 0.219 117 G HA3 -0.323 3.639 3.960 0.002 0.000 0.219 117 G C 1.687 176.658 174.900 0.118 0.000 1.150 117 G CA 0.992 46.144 45.100 0.085 0.000 0.763 117 G HN 0.428 nan 8.290 nan 0.000 0.561 118 H N -1.318 117.666 119.070 -0.145 0.000 2.423 118 H HA -0.097 4.461 4.556 0.002 0.000 0.297 118 H C 2.226 177.630 175.328 0.126 0.000 1.075 118 H CA 1.517 57.506 56.048 -0.098 0.000 1.342 118 H CB -0.112 29.347 29.762 -0.505 0.000 1.395 118 H HN 0.536 nan 8.280 nan 0.000 0.530 119 W N 1.348 122.662 121.300 0.023 0.000 2.443 119 W HA -0.065 4.597 4.660 0.002 0.000 0.296 119 W C 2.192 178.717 176.519 0.010 0.000 1.202 119 W CA 0.803 58.162 57.345 0.024 0.000 1.312 119 W CB -0.546 28.933 29.460 0.032 0.000 1.120 119 W HN 0.055 nan 8.180 nan 0.000 0.536 120 L N 0.022 121.384 121.223 0.232 0.000 2.013 120 L HA -0.291 4.051 4.340 0.002 0.000 0.212 120 L C 2.555 179.383 176.870 -0.070 0.000 1.073 120 L CA 1.931 56.789 54.840 0.030 0.000 0.753 120 L CB -1.241 40.921 42.059 0.171 0.000 0.890 120 L HN 0.303 nan 8.230 nan 0.000 0.432 121 W N 0.799 122.012 121.300 -0.145 0.000 2.363 121 W HA -0.186 4.475 4.660 0.002 0.000 0.296 121 W C 2.199 178.591 176.519 -0.213 0.000 1.212 121 W CA 1.603 58.858 57.345 -0.149 0.000 1.260 121 W CB 0.007 29.403 29.460 -0.107 0.000 1.131 121 W HN 0.175 nan 8.180 nan 0.000 0.530 122 A N -0.055 122.699 122.820 -0.110 0.000 2.167 122 A HA -0.127 4.195 4.320 0.002 0.000 0.214 122 A C 1.666 179.050 177.584 -0.332 0.000 1.151 122 A CA 1.197 53.108 52.037 -0.210 0.000 0.735 122 A CB -0.446 18.439 19.000 -0.192 0.000 0.802 122 A HN 0.356 nan 8.150 nan 0.000 0.467 123 Q N -1.210 118.325 119.800 -0.441 0.000 2.319 123 Q HA 0.130 4.472 4.340 0.002 0.000 0.202 123 Q C -0.054 175.722 176.000 -0.374 0.000 0.896 123 Q CA 0.685 56.178 55.803 -0.517 0.000 0.942 123 Q CB 0.262 28.479 28.738 -0.869 0.000 1.083 123 Q HN 0.489 nan 8.270 nan 0.000 0.510 124 D N -0.810 119.369 120.400 -0.367 0.000 3.070 124 D HA -0.179 4.463 4.640 0.002 0.000 0.210 124 D C -0.766 175.368 176.300 -0.277 0.000 1.103 124 D CA 0.574 54.365 54.000 -0.349 0.000 0.980 124 D CB -0.647 39.990 40.800 -0.272 0.000 1.100 124 D HN 0.321 nan 8.370 nan 0.000 0.423 125 R N 0.540 120.897 120.500 -0.239 0.000 4.306 125 R HA 0.229 4.571 4.340 0.002 0.000 0.266 125 R C 1.555 177.806 176.300 -0.082 0.000 1.624 125 R CA -0.177 55.839 56.100 -0.141 0.000 1.487 125 R CB 0.329 30.564 30.300 -0.107 0.000 1.441 125 R HN 0.154 nan 8.270 nan 0.000 0.750 126 K N 0.498 120.813 120.400 -0.143 0.000 2.217 126 K HA -0.033 4.288 4.320 0.002 0.000 0.202 126 K C 1.935 178.581 176.600 0.077 0.000 1.051 126 K CA 1.085 57.332 56.287 -0.067 0.000 0.952 126 K CB 0.144 32.409 32.500 -0.391 0.000 0.736 126 K HN 0.270 nan 8.250 nan 0.000 0.453 127 A N 1.627 124.461 122.820 0.022 0.000 1.902 127 A HA -0.153 4.169 4.320 0.002 0.000 0.217 127 A C 2.094 179.739 177.584 0.101 0.000 1.181 127 A CA 1.069 53.140 52.037 0.057 0.000 0.623 127 A CB -0.478 18.530 19.000 0.014 0.000 0.818 127 A HN 0.158 nan 8.150 nan 0.000 0.443 128 L N -0.118 121.150 121.223 0.075 0.000 1.970 128 L HA -0.116 4.226 4.340 0.002 0.000 0.212 128 L C 2.854 179.831 176.870 0.178 0.000 1.071 128 L CA 2.234 57.141 54.840 0.111 0.000 0.751 128 L CB -1.085 41.014 42.059 0.067 0.000 0.889 128 L HN 0.390 nan 8.230 nan 0.000 0.432 129 A N -0.317 122.601 122.820 0.164 0.000 1.903 129 A HA -0.260 4.061 4.320 0.002 0.000 0.219 129 A C 2.179 179.840 177.584 0.128 0.000 1.191 129 A CA 2.317 54.462 52.037 0.180 0.000 0.638 129 A CB -0.890 18.289 19.000 0.298 0.000 0.823 129 A HN 0.463 nan 8.150 nan 0.000 0.451 130 I N -1.808 118.850 120.570 0.146 0.000 2.315 130 I HA -0.192 3.979 4.170 0.002 0.000 0.248 130 I C 2.395 178.547 176.117 0.059 0.000 1.117 130 I CA 1.529 62.870 61.300 0.068 0.000 1.404 130 I CB -1.482 36.582 38.000 0.107 0.000 1.071 130 I HN 0.622 nan 8.210 nan 0.000 0.419 131 Y N 1.681 121.989 120.300 0.013 0.000 2.224 131 Y HA -0.235 4.316 4.550 0.002 0.000 0.289 131 Y C 2.296 178.190 175.900 -0.010 0.000 1.146 131 Y CA 1.594 59.694 58.100 -0.000 0.000 1.182 131 Y CB -0.172 38.288 38.460 0.001 0.000 0.983 131 Y HN -0.005 nan 8.280 nan 0.000 0.524 132 L N 0.823 122.053 121.223 0.011 0.000 2.072 132 L HA -0.171 4.171 4.340 0.002 0.000 0.205 132 L C 2.694 179.498 176.870 -0.109 0.000 1.079 132 L CA 1.939 56.742 54.840 -0.062 0.000 0.752 132 L CB -1.446 40.664 42.059 0.086 0.000 0.906 132 L HN 0.368 nan 8.230 nan 0.000 0.436 133 Q N -0.165 119.593 119.800 -0.069 0.000 2.112 133 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 133 Q C 1.585 177.522 176.000 -0.104 0.000 0.987 133 Q CA 1.845 57.603 55.803 -0.075 0.000 0.858 133 Q CB -0.030 28.634 28.738 -0.123 0.000 0.905 133 Q HN 0.577 nan 8.270 nan 0.000 0.420 134 N N -0.286 118.321 118.700 -0.155 0.000 2.424 134 N HA -0.095 4.647 4.740 0.002 0.000 0.178 134 N C 1.587 176.962 175.510 -0.226 0.000 1.060 134 N CA 0.601 53.554 53.050 -0.161 0.000 0.901 134 N CB 0.159 38.563 38.487 -0.137 0.000 0.979 134 N HN 0.271 nan 8.380 nan 0.000 0.451 135 Q N 1.272 120.871 119.800 -0.335 0.000 2.096 135 Q HA 0.037 4.378 4.340 0.002 0.000 0.197 135 Q C 1.896 177.720 176.000 -0.294 0.000 0.964 135 Q CA 1.056 56.640 55.803 -0.364 0.000 0.838 135 Q CB -0.241 28.198 28.738 -0.499 0.000 0.906 135 Q HN -0.005 nan 8.270 nan 0.000 0.444 136 V N 0.441 120.230 119.914 -0.209 0.000 2.332 136 V HA -0.251 3.871 4.120 0.002 0.000 0.248 136 V C 2.344 178.366 176.094 -0.120 0.000 1.055 136 V CA 1.984 64.197 62.300 -0.145 0.000 1.038 136 V CB -0.977 30.873 31.823 0.044 0.000 0.651 136 V HN 0.497 nan 8.190 nan 0.000 0.450 137 S N -0.911 114.735 115.700 -0.089 0.000 2.406 137 S HA -0.102 4.369 4.470 0.002 0.000 0.228 137 S C 1.866 176.424 174.600 -0.069 0.000 1.020 137 S CA 1.487 59.661 58.200 -0.044 0.000 0.965 137 S CB 0.018 63.194 63.200 -0.040 0.000 0.798 137 S HN 0.327 nan 8.310 nan 0.000 0.488 138 V N 1.422 121.257 119.914 -0.132 0.000 2.535 138 V HA 0.116 4.237 4.120 0.002 0.000 0.246 138 V C 2.774 178.781 176.094 -0.146 0.000 1.045 138 V CA 1.418 63.647 62.300 -0.119 0.000 1.058 138 V CB -0.798 30.947 31.823 -0.129 0.000 0.689 138 V HN 0.585 nan 8.190 nan 0.000 0.461 139 A N -0.496 122.147 122.820 -0.296 0.000 1.874 139 A HA -0.030 4.291 4.320 0.002 0.000 0.214 139 A C 1.693 179.152 177.584 -0.208 0.000 1.189 139 A CA 1.483 53.271 52.037 -0.415 0.000 0.615 139 A CB -0.378 18.089 19.000 -0.887 0.000 0.830 139 A HN 0.502 nan 8.150 nan 0.000 0.443 140 F N -0.818 119.151 119.950 0.031 0.000 2.678 140 F HA 0.385 4.914 4.527 0.002 0.000 0.305 140 F C 1.798 177.622 175.800 0.040 0.000 1.090 140 F CA -0.518 57.513 58.000 0.051 0.000 1.272 140 F CB -0.561 38.482 39.000 0.071 0.000 1.060 140 F HN 0.321 nan 8.300 nan 0.000 0.576 141 G N 1.145 110.037 108.800 0.153 0.000 2.212 141 G HA2 -0.270 3.691 3.960 0.002 0.000 0.267 141 G HA3 -0.270 3.691 3.960 0.002 0.000 0.267 141 G C -0.006 174.956 174.900 0.102 0.000 1.002 141 G CA 0.505 45.665 45.100 0.100 0.000 0.729 141 G HN 0.217 nan 8.290 nan 0.000 0.517 142 V N 0.454 120.450 119.914 0.137 0.000 2.398 142 V HA 0.577 4.699 4.120 0.002 0.000 0.286 142 V C -0.410 175.726 176.094 0.070 0.000 1.026 142 V CA -0.735 61.629 62.300 0.106 0.000 0.868 142 V CB 1.993 33.900 31.823 0.139 0.000 0.982 142 V HN 0.278 nan 8.190 nan 0.000 0.443 143 D N 5.021 125.443 120.400 0.037 0.000 2.446 143 D HA 0.326 4.968 4.640 0.002 0.000 0.251 143 D C -1.015 175.287 176.300 0.003 0.000 1.137 143 D CA -0.234 53.776 54.000 0.016 0.000 0.890 143 D CB 1.250 42.056 40.800 0.009 0.000 1.071 143 D HN 0.445 nan 8.370 nan 0.000 0.528 144 I N 2.980 123.554 120.570 0.007 0.000 2.474 144 I HA 0.323 4.495 4.170 0.002 0.000 0.294 144 I C -1.016 175.113 176.117 0.020 0.000 1.005 144 I CA -0.490 60.802 61.300 -0.013 0.000 1.113 144 I CB 1.906 39.855 38.000 -0.084 0.000 1.289 144 I HN 0.393 nan 8.210 nan 0.000 0.436 145 H N 9.168 128.174 119.070 -0.106 0.000 2.803 145 H HA 0.274 4.832 4.556 0.003 0.000 0.330 145 H C -1.835 173.443 175.328 -0.082 0.000 1.057 145 H CA -1.202 54.758 56.048 -0.148 0.000 1.458 145 H CB 1.641 31.251 29.762 -0.255 0.000 1.470 145 H HN 0.433 nan 8.280 nan 0.000 0.560 146 P HA -0.137 nan 4.420 nan 0.000 0.219 146 P C 0.909 178.173 177.300 -0.060 0.000 1.146 146 P CA 1.405 64.480 63.100 -0.042 0.000 0.808 146 P CB 0.092 31.688 31.700 -0.174 0.000 0.779 147 A N -0.184 122.484 122.820 -0.254 0.000 2.119 147 A HA 0.276 4.597 4.320 0.002 0.000 0.216 147 A C 1.436 179.037 177.584 0.028 0.000 1.152 147 A CA 0.494 52.269 52.037 -0.438 0.000 0.708 147 A CB -1.030 17.538 19.000 -0.720 0.000 0.805 147 A HN 0.286 nan 8.150 nan 0.000 0.460 148 A N -0.230 122.659 122.820 0.115 0.000 2.507 148 A HA 0.417 4.738 4.320 0.002 0.000 0.235 148 A C 0.372 178.072 177.584 0.194 0.000 1.070 148 A CA 0.622 52.688 52.037 0.048 0.000 0.768 148 A CB -0.144 18.783 19.000 -0.121 0.000 1.011 148 A HN 0.258 nan 8.150 nan 0.000 0.502 149 T N 2.678 117.271 114.554 0.065 0.000 2.929 149 T HA 0.478 4.829 4.350 0.002 0.000 0.331 149 T C -0.305 174.363 174.700 -0.053 0.000 1.120 149 T CA 0.273 62.409 62.100 0.060 0.000 0.973 149 T CB -0.462 68.470 68.868 0.107 0.000 1.036 149 T HN 0.410 nan 8.240 nan 0.000 0.502 150 I N 2.715 123.220 120.570 -0.108 0.000 2.362 150 I HA 0.454 4.626 4.170 0.002 0.000 0.289 150 I C 1.235 177.339 176.117 -0.023 0.000 0.994 150 I CA -0.635 60.569 61.300 -0.160 0.000 1.158 150 I CB 1.583 39.309 38.000 -0.457 0.000 1.315 150 I HN 0.631 nan 8.210 nan 0.000 0.451 151 G N 4.422 113.215 108.800 -0.011 0.000 2.679 151 G HA2 0.193 4.155 3.960 0.002 0.000 0.202 151 G HA3 0.193 4.155 3.960 0.002 0.000 0.202 151 G C -0.718 174.208 174.900 0.043 0.000 1.566 151 G CA -0.125 44.995 45.100 0.035 0.000 1.074 151 G HN 0.585 nan 8.290 nan 0.000 0.564 152 C N -1.611 117.721 119.300 0.052 0.000 2.561 152 C HA 0.698 5.160 4.460 0.002 0.000 0.319 152 C C 0.891 175.907 174.990 0.043 0.000 1.198 152 C CA 0.817 59.867 59.018 0.053 0.000 1.665 152 C CB 0.426 28.221 27.740 0.091 0.000 2.258 152 C HN 1.964 nan 8.230 nan 0.000 0.493 153 G N 4.900 113.725 108.800 0.042 0.000 2.289 153 G HA2 -0.143 3.818 3.960 0.002 0.000 0.280 153 G HA3 -0.143 3.818 3.960 0.002 0.000 0.280 153 G C -0.536 174.389 174.900 0.042 0.000 1.089 153 G CA 0.084 45.213 45.100 0.048 0.000 0.939 153 G HN 0.606 nan 8.290 nan 0.000 0.499 154 I N 0.131 120.726 120.570 0.042 0.000 2.562 154 I HA 0.719 4.891 4.170 0.002 0.000 0.301 154 I C 0.470 176.613 176.117 0.043 0.000 1.003 154 I CA -1.598 59.718 61.300 0.026 0.000 1.127 154 I CB 1.764 39.764 38.000 -0.000 0.000 1.304 154 I HN 0.414 nan 8.210 nan 0.000 0.446 155 M N 6.924 126.543 119.600 0.032 0.000 2.197 155 M HA 0.521 5.003 4.480 0.002 0.000 0.301 155 M C -1.973 174.342 176.300 0.025 0.000 0.987 155 M CA -0.429 54.894 55.300 0.039 0.000 0.921 155 M CB 1.548 34.168 32.600 0.033 0.000 1.569 155 M HN 0.395 nan 8.290 nan 0.000 0.431 156 L N 4.320 125.558 121.223 0.025 0.000 2.371 156 L HA 0.395 4.736 4.340 0.002 0.000 0.262 156 L C -0.599 176.282 176.870 0.019 0.000 1.054 156 L CA -0.765 54.087 54.840 0.019 0.000 0.924 156 L CB 0.474 42.537 42.059 0.008 0.000 1.295 156 L HN 0.698 nan 8.230 nan 0.000 0.441 157 D N 2.785 123.206 120.400 0.035 0.000 2.343 157 D HA 0.091 4.733 4.640 0.002 0.000 0.255 157 D C 1.064 177.421 176.300 0.095 0.000 1.187 157 D CA 0.685 54.689 54.000 0.006 0.000 0.875 157 D CB 0.409 41.261 40.800 0.088 0.000 1.136 157 D HN 0.517 nan 8.370 nan 0.000 0.469 158 H N 3.400 122.477 119.070 0.011 0.000 4.836 158 H HA -0.387 4.170 4.556 0.002 0.000 0.067 158 H C 1.366 176.704 175.328 0.018 0.000 0.594 158 H CA 2.116 58.172 56.048 0.013 0.000 0.978 158 H CB -1.515 28.257 29.762 0.016 0.000 0.436 158 H HN 0.684 nan 8.280 nan 0.000 0.790 159 A N -0.482 122.426 122.820 0.147 0.000 3.995 159 A HA -0.272 4.049 4.320 0.002 0.000 0.247 159 A C 1.038 178.672 177.584 0.084 0.000 0.802 159 A CA 2.183 54.270 52.037 0.084 0.000 1.413 159 A CB -2.357 16.672 19.000 0.049 0.000 1.038 159 A HN 0.692 nan 8.150 nan 0.000 0.728 160 T N 0.308 114.921 114.554 0.097 0.000 2.891 160 T HA 0.441 4.792 4.350 0.002 0.000 0.296 160 T C 1.872 176.609 174.700 0.061 0.000 1.025 160 T CA 1.959 64.109 62.100 0.083 0.000 1.149 160 T CB 0.553 69.467 68.868 0.077 0.000 1.007 160 T HN 2.353 nan 8.240 nan 0.000 0.528 161 G N 2.891 111.724 108.800 0.055 0.000 2.179 161 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 161 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 161 G C 0.286 175.205 174.900 0.032 0.000 0.977 161 G CA -0.192 44.931 45.100 0.038 0.000 0.641 161 G HN 0.757 nan 8.290 nan 0.000 0.533 162 I N 0.802 121.393 120.570 0.036 0.000 2.710 162 I HA 0.329 4.500 4.170 0.002 0.000 0.286 162 I C 0.416 176.542 176.117 0.014 0.000 1.181 162 I CA 0.177 61.489 61.300 0.021 0.000 1.430 162 I CB 1.149 39.160 38.000 0.018 0.000 1.367 162 I HN -0.074 nan 8.210 nan 0.000 0.577 163 V N 8.150 128.065 119.914 0.003 0.000 2.569 163 V HA 0.442 4.563 4.120 0.002 0.000 0.301 163 V C -0.298 175.783 176.094 -0.022 0.000 1.044 163 V CA -0.372 61.927 62.300 -0.001 0.000 0.874 163 V CB 1.833 33.663 31.823 0.012 0.000 1.002 163 V HN 0.433 nan 8.190 nan 0.000 0.424 164 I N 4.377 124.916 120.570 -0.051 0.000 2.468 164 I HA 0.527 4.699 4.170 0.002 0.000 0.284 164 I C 0.860 176.881 176.117 -0.160 0.000 1.038 164 I CA -0.362 60.879 61.300 -0.099 0.000 1.083 164 I CB 1.901 39.819 38.000 -0.137 0.000 1.223 164 I HN 0.687 nan 8.210 nan 0.000 0.443 165 G N 3.338 111.968 108.800 -0.283 0.000 2.621 165 G HA2 0.095 4.056 3.960 0.002 0.000 0.271 165 G HA3 0.095 4.056 3.960 0.002 0.000 0.271 165 G C 0.758 175.132 174.900 -0.876 0.000 1.236 165 G CA -0.235 44.468 45.100 -0.662 0.000 0.958 165 G HN 0.820 nan 8.290 nan 0.000 0.512 166 E N -1.668 117.939 120.200 -0.987 0.000 2.160 166 E HA -0.171 4.180 4.350 0.002 0.000 0.195 166 E C 1.785 178.103 176.600 -0.469 0.000 0.991 166 E CA 1.724 57.608 56.400 -0.859 0.000 0.810 166 E CB -0.126 28.936 29.700 -1.063 0.000 0.742 166 E HN 0.454 nan 8.360 nan 0.000 0.466 167 T N -1.877 112.498 114.554 -0.300 0.000 3.176 167 T HA 0.572 4.923 4.350 0.002 0.000 0.263 167 T C 0.259 174.964 174.700 0.007 0.000 1.021 167 T CA -0.101 61.993 62.100 -0.011 0.000 0.905 167 T CB 0.707 69.664 68.868 0.148 0.000 1.057 167 T HN 0.295 nan 8.240 nan 0.000 0.558 168 A N 1.166 123.923 122.820 -0.104 0.000 2.425 168 A HA 0.617 4.938 4.320 0.002 0.000 0.249 168 A C 0.016 177.575 177.584 -0.042 0.000 1.084 168 A CA -0.372 51.636 52.037 -0.049 0.000 0.781 168 A CB 0.337 19.269 19.000 -0.113 0.000 1.019 168 A HN 0.439 nan 8.150 nan 0.000 0.490 169 V N 2.957 122.858 119.914 -0.021 0.000 2.540 169 V HA 0.482 4.603 4.120 0.002 0.000 0.302 169 V C -0.474 175.598 176.094 -0.038 0.000 1.035 169 V CA -0.475 61.812 62.300 -0.023 0.000 0.873 169 V CB 1.663 33.487 31.823 0.001 0.000 0.992 169 V HN 0.641 nan 8.190 nan 0.000 0.428 170 V N 4.287 124.168 119.914 -0.055 0.000 2.407 170 V HA 0.426 4.547 4.120 0.002 0.000 0.291 170 V C 0.146 176.221 176.094 -0.033 0.000 1.018 170 V CA -0.725 61.544 62.300 -0.052 0.000 0.842 170 V CB 1.503 33.277 31.823 -0.081 0.000 0.996 170 V HN 0.930 nan 8.190 nan 0.000 0.426 171 E N 2.493 122.682 120.200 -0.018 0.000 2.405 171 E HA 0.252 4.604 4.350 0.002 0.000 0.253 171 E C -0.321 176.281 176.600 0.004 0.000 1.257 171 E CA -0.771 55.627 56.400 -0.003 0.000 0.960 171 E CB 0.532 30.231 29.700 -0.001 0.000 1.077 171 E HN 0.577 nan 8.360 nan 0.000 0.512 172 N N 1.937 120.648 118.700 0.018 0.000 2.395 172 N HA -0.057 4.685 4.740 0.002 0.000 0.246 172 N C -0.795 174.728 175.510 0.021 0.000 1.246 172 N CA 0.607 53.673 53.050 0.027 0.000 0.879 172 N CB 0.019 38.529 38.487 0.039 0.000 1.098 172 N HN 0.379 nan 8.380 nan 0.000 0.444 173 D N -0.737 119.678 120.400 0.025 0.000 2.828 173 D HA -0.147 4.495 4.640 0.002 0.000 0.241 173 D C -0.941 175.369 176.300 0.017 0.000 1.142 173 D CA 0.495 54.510 54.000 0.025 0.000 0.755 173 D CB -1.024 39.794 40.800 0.029 0.000 1.014 173 D HN 0.055 nan 8.370 nan 0.000 0.420 174 V N 0.236 120.156 119.914 0.010 0.000 2.815 174 V HA 0.630 4.752 4.120 0.002 0.000 0.314 174 V C 0.396 176.495 176.094 0.008 0.000 1.064 174 V CA -0.474 61.828 62.300 0.003 0.000 0.952 174 V CB 2.450 34.266 31.823 -0.011 0.000 1.020 174 V HN 0.223 nan 8.190 nan 0.000 0.439 175 S N 3.599 119.305 115.700 0.009 0.000 2.532 175 S HA 0.756 5.228 4.470 0.002 0.000 0.299 175 S C -0.822 173.786 174.600 0.013 0.000 1.105 175 S CA -0.364 57.845 58.200 0.016 0.000 1.018 175 S CB 1.223 64.438 63.200 0.025 0.000 1.021 175 S HN 0.490 nan 8.310 nan 0.000 0.483 176 I N 3.129 123.708 120.570 0.015 0.000 2.647 176 I HA 0.448 4.619 4.170 0.002 0.000 0.295 176 I C -0.983 175.155 176.117 0.035 0.000 1.078 176 I CA -0.711 60.597 61.300 0.014 0.000 1.048 176 I CB 1.750 39.749 38.000 -0.003 0.000 1.239 176 I HN 0.377 nan 8.210 nan 0.000 0.421 177 L N 3.685 124.933 121.223 0.041 0.000 2.578 177 L HA 0.388 4.729 4.340 0.002 0.000 0.259 177 L C 0.200 177.106 176.870 0.060 0.000 1.082 177 L CA -0.550 54.332 54.840 0.071 0.000 0.843 177 L CB 0.482 42.583 42.059 0.070 0.000 1.535 177 L HN 0.546 nan 8.230 nan 0.000 0.510 178 Q N -0.625 119.218 119.800 0.071 0.000 2.492 178 Q HA 0.062 4.404 4.340 0.002 0.000 0.238 178 Q C 0.250 176.266 176.000 0.027 0.000 1.045 178 Q CA 0.256 56.093 55.803 0.056 0.000 0.934 178 Q CB 0.378 29.148 28.738 0.052 0.000 1.276 178 Q HN 0.597 nan 8.270 nan 0.000 0.521 179 S N -1.252 114.464 115.700 0.026 0.000 3.419 179 S HA -0.124 4.347 4.470 0.002 0.000 0.350 179 S C 0.020 174.626 174.600 0.010 0.000 1.128 179 S CA 0.710 58.920 58.200 0.016 0.000 0.999 179 S CB -1.329 61.877 63.200 0.010 0.000 0.923 179 S HN 0.487 nan 8.310 nan 0.000 0.522 180 V N 1.074 120.994 119.914 0.010 0.000 2.686 180 V HA 0.497 4.619 4.120 0.002 0.000 0.295 180 V C 0.718 176.812 176.094 0.000 0.000 1.057 180 V CA -0.005 62.296 62.300 0.001 0.000 1.012 180 V CB 1.971 33.793 31.823 -0.003 0.000 1.006 180 V HN 0.361 nan 8.190 nan 0.000 0.477 181 T N 5.827 120.379 114.554 -0.002 0.000 2.840 181 T HA 0.525 4.877 4.350 0.002 0.000 0.287 181 T C -0.526 174.177 174.700 0.005 0.000 0.991 181 T CA -0.306 61.797 62.100 0.004 0.000 0.964 181 T CB 0.795 69.669 68.868 0.010 0.000 0.954 181 T HN 0.380 nan 8.240 nan 0.000 0.438 182 L N 3.662 124.890 121.223 0.009 0.000 2.321 182 L HA 0.618 4.960 4.340 0.002 0.000 0.272 182 L C 0.874 177.804 176.870 0.101 0.000 1.050 182 L CA -0.610 54.245 54.840 0.024 0.000 0.893 182 L CB 0.538 42.592 42.059 -0.008 0.000 1.272 182 L HN 0.712 nan 8.230 nan 0.000 0.435 183 G N 1.096 109.967 108.800 0.118 0.000 2.667 183 G HA2 0.726 4.688 3.960 0.002 0.000 0.310 183 G HA3 0.726 4.688 3.960 0.002 0.000 0.310 183 G C -0.504 174.430 174.900 0.057 0.000 1.259 183 G CA -0.559 44.646 45.100 0.174 0.000 1.019 183 G HN 0.487 nan 8.290 nan 0.000 0.496 184 G N -1.764 106.980 108.800 -0.093 0.000 2.509 184 G HA2 0.561 4.522 3.960 0.002 0.000 0.328 184 G HA3 0.561 4.522 3.960 0.002 0.000 0.328 184 G C -0.791 173.985 174.900 -0.206 0.000 1.194 184 G CA -0.235 44.596 45.100 -0.449 0.000 0.967 184 G HN 0.709 nan 8.290 nan 0.000 0.488 185 T N -1.588 112.840 114.554 -0.211 0.000 2.907 185 T HA 0.709 5.060 4.350 0.002 0.000 0.292 185 T C 0.308 174.950 174.700 -0.097 0.000 1.043 185 T CA 1.225 63.257 62.100 -0.115 0.000 1.003 185 T CB 0.923 69.737 68.868 -0.090 0.000 1.084 185 T HN 2.384 nan 8.240 nan 0.000 0.483 186 G N 2.607 111.371 108.800 -0.059 0.000 2.796 186 G HA2 -0.109 3.853 3.960 0.002 0.000 0.571 186 G HA3 -0.109 3.853 3.960 0.002 0.000 0.571 186 G C 0.140 175.022 174.900 -0.030 0.000 1.370 186 G CA 0.248 45.323 45.100 -0.041 0.000 0.856 186 G HN 1.046 nan 8.290 nan 0.000 0.538 187 K N -1.251 119.139 120.400 -0.017 0.000 2.374 187 K HA 0.317 4.638 4.320 0.002 0.000 0.202 187 K C 0.977 177.577 176.600 0.000 0.000 1.040 187 K CA 0.813 57.098 56.287 -0.005 0.000 1.085 187 K CB 0.507 33.007 32.500 -0.000 0.000 0.873 187 K HN 1.054 nan 8.250 nan 0.000 0.539 188 T N -1.918 112.632 114.554 -0.006 0.000 2.944 188 T HA 0.346 4.697 4.350 0.002 0.000 0.284 188 T C 0.184 174.885 174.700 0.002 0.000 1.010 188 T CA -0.688 61.413 62.100 0.001 0.000 1.025 188 T CB 1.846 70.713 68.868 -0.002 0.000 1.079 188 T HN 0.031 nan 8.240 nan 0.000 0.516 189 S N -0.398 115.310 115.700 0.014 0.000 2.640 189 S HA 0.712 5.184 4.470 0.002 0.000 0.262 189 S C 0.622 175.230 174.600 0.012 0.000 1.232 189 S CA 0.671 58.884 58.200 0.022 0.000 0.988 189 S CB -0.339 62.883 63.200 0.037 0.000 1.034 189 S HN 1.854 nan 8.310 nan 0.000 0.569 190 G N 1.033 109.845 108.800 0.020 0.000 2.570 190 G HA2 -0.067 3.895 3.960 0.002 0.000 0.686 190 G HA3 -0.067 3.895 3.960 0.002 0.000 0.686 190 G C -1.169 173.737 174.900 0.010 0.000 1.257 190 G CA -0.602 44.506 45.100 0.013 0.000 0.846 190 G HN 0.696 nan 8.290 nan 0.000 0.627 191 D N 0.560 120.966 120.400 0.011 0.000 2.412 191 D HA 0.346 4.988 4.640 0.002 0.000 0.257 191 D C 1.542 177.826 176.300 -0.027 0.000 1.217 191 D CA 0.473 54.481 54.000 0.013 0.000 0.897 191 D CB 0.220 41.029 40.800 0.014 0.000 1.132 191 D HN 0.717 nan 8.370 nan 0.000 0.493 192 R N 1.419 121.882 120.500 -0.061 0.000 2.452 192 R HA 0.149 4.490 4.340 0.002 0.000 0.345 192 R C -0.541 175.550 176.300 -0.349 0.000 0.798 192 R CA -0.537 55.448 56.100 -0.193 0.000 1.050 192 R CB -0.317 29.829 30.300 -0.256 0.000 1.726 192 R HN 0.238 nan 8.270 nan 0.000 0.510 193 H N 0.850 119.896 119.070 -0.039 0.000 2.710 193 H HA 0.541 5.099 4.556 0.003 0.000 0.361 193 H C -2.704 172.601 175.328 -0.038 0.000 1.175 193 H CA -2.052 53.970 56.048 -0.043 0.000 1.206 193 H CB 1.869 31.596 29.762 -0.057 0.000 1.750 193 H HN -0.079 nan 8.280 nan 0.000 0.553 194 P HA 0.097 nan 4.420 nan 0.000 0.274 194 P C -0.905 176.405 177.300 0.017 0.000 1.231 194 P CA -0.592 62.523 63.100 0.026 0.000 0.790 194 P CB 0.722 32.428 31.700 0.009 0.000 0.951 195 K N 2.753 123.153 120.400 0.001 0.000 2.281 195 K HA 0.393 4.715 4.320 0.002 0.000 0.272 195 K C -0.362 176.227 176.600 -0.018 0.000 1.048 195 K CA -0.364 55.919 56.287 -0.006 0.000 0.898 195 K CB 0.509 33.006 32.500 -0.004 0.000 1.128 195 K HN 0.376 nan 8.250 nan 0.000 0.460 196 I N 4.747 125.304 120.570 -0.022 0.000 2.330 196 I HA 0.256 4.428 4.170 0.002 0.000 0.286 196 I C 0.724 176.824 176.117 -0.029 0.000 1.025 196 I CA -0.746 60.537 61.300 -0.029 0.000 1.197 196 I CB 0.440 38.421 38.000 -0.032 0.000 1.358 196 I HN 0.206 nan 8.210 nan 0.000 0.467 197 R N 3.465 123.944 120.500 -0.034 0.000 2.652 197 R HA 0.258 4.599 4.340 0.002 0.000 0.271 197 R C 0.350 176.632 176.300 -0.030 0.000 1.129 197 R CA -0.746 55.334 56.100 -0.033 0.000 1.200 197 R CB 0.485 30.757 30.300 -0.046 0.000 1.146 197 R HN 0.488 nan 8.270 nan 0.000 0.581 198 E N 0.248 120.436 120.200 -0.020 0.000 2.529 198 E HA -0.004 4.348 4.350 0.002 0.000 0.259 198 E C 0.571 177.164 176.600 -0.011 0.000 0.966 198 E CA 1.381 57.777 56.400 -0.007 0.000 0.937 198 E CB 0.191 29.894 29.700 0.005 0.000 0.923 198 E HN 0.754 nan 8.360 nan 0.000 0.468 199 G N 2.143 110.945 108.800 0.003 0.000 2.159 199 G HA2 -0.271 3.691 3.960 0.002 0.000 0.256 199 G HA3 -0.271 3.691 3.960 0.002 0.000 0.256 199 G C 0.329 175.232 174.900 0.005 0.000 0.977 199 G CA 0.180 45.288 45.100 0.013 0.000 0.652 199 G HN 0.442 nan 8.290 nan 0.000 0.531 200 V N 1.758 121.666 119.914 -0.011 0.000 2.881 200 V HA 0.636 4.758 4.120 0.002 0.000 0.303 200 V C 0.797 176.889 176.094 -0.004 0.000 1.070 200 V CA 0.112 62.402 62.300 -0.016 0.000 1.074 200 V CB 1.755 33.560 31.823 -0.031 0.000 1.012 200 V HN 0.435 nan 8.190 nan 0.000 0.482 201 M N 5.395 124.994 119.600 -0.002 0.000 2.326 201 M HA 0.565 5.046 4.480 0.002 0.000 0.306 201 M C -1.550 174.746 176.300 -0.007 0.000 1.054 201 M CA -0.439 54.865 55.300 0.007 0.000 0.922 201 M CB 1.600 34.214 32.600 0.024 0.000 1.632 201 M HN 0.487 nan 8.290 nan 0.000 0.436 202 I N 3.999 124.566 120.570 -0.005 0.000 2.411 202 I HA 0.365 4.536 4.170 0.002 0.000 0.284 202 I C 0.725 176.838 176.117 -0.006 0.000 1.012 202 I CA -0.795 60.494 61.300 -0.018 0.000 1.119 202 I CB 1.750 39.737 38.000 -0.022 0.000 1.261 202 I HN 0.761 nan 8.210 nan 0.000 0.448 203 G N 4.126 112.917 108.800 -0.015 0.000 2.594 203 G HA2 0.447 4.408 3.960 0.002 0.000 0.243 203 G HA3 0.447 4.408 3.960 0.002 0.000 0.243 203 G C 0.352 175.255 174.900 0.005 0.000 1.229 203 G CA -0.368 44.738 45.100 0.010 0.000 0.843 203 G HN 0.813 nan 8.290 nan 0.000 0.578 204 A N -0.373 122.458 122.820 0.019 0.000 2.603 204 A HA 0.465 4.787 4.320 0.002 0.000 0.235 204 A C 1.789 179.375 177.584 0.003 0.000 1.035 204 A CA 1.454 53.497 52.037 0.010 0.000 0.755 204 A CB -0.519 18.482 19.000 0.001 0.000 0.954 204 A HN 2.683 nan 8.150 nan 0.000 0.511 205 G N 0.689 109.489 108.800 -0.001 0.000 2.184 205 G HA2 0.120 4.082 3.960 0.002 0.000 0.264 205 G HA3 0.120 4.082 3.960 0.002 0.000 0.264 205 G C 0.594 175.486 174.900 -0.013 0.000 0.975 205 G CA 0.634 45.731 45.100 -0.004 0.000 0.642 205 G HN 2.333 nan 8.290 nan 0.000 0.536 206 A N 0.292 123.099 122.820 -0.022 0.000 2.454 206 A HA 0.573 4.894 4.320 0.002 0.000 0.260 206 A C 0.481 178.049 177.584 -0.027 0.000 1.106 206 A CA 0.224 52.238 52.037 -0.038 0.000 0.780 206 A CB 0.390 19.357 19.000 -0.054 0.000 1.044 206 A HN 0.196 nan 8.150 nan 0.000 0.498 207 K N 3.181 123.564 120.400 -0.028 0.000 2.263 207 K HA 0.510 4.832 4.320 0.002 0.000 0.272 207 K C -0.866 175.719 176.600 -0.025 0.000 1.033 207 K CA 0.076 56.351 56.287 -0.019 0.000 0.884 207 K CB 1.083 33.574 32.500 -0.015 0.000 1.107 207 K HN 0.613 nan 8.250 nan 0.000 0.460 208 I N 4.615 125.174 120.570 -0.018 0.000 2.389 208 I HA 0.395 4.566 4.170 0.002 0.000 0.288 208 I C -0.372 175.739 176.117 -0.010 0.000 0.999 208 I CA -0.815 60.473 61.300 -0.020 0.000 1.129 208 I CB 1.027 39.013 38.000 -0.023 0.000 1.288 208 I HN 0.218 nan 8.210 nan 0.000 0.444 209 L N 5.607 126.817 121.223 -0.022 0.000 2.386 209 L HA 0.901 5.242 4.340 0.002 0.000 0.271 209 L C 0.280 177.119 176.870 -0.051 0.000 0.993 209 L CA -0.650 54.170 54.840 -0.034 0.000 0.819 209 L CB 1.939 43.977 42.059 -0.036 0.000 1.294 209 L HN 0.871 nan 8.230 nan 0.000 0.414 210 G N 1.890 110.638 108.800 -0.087 0.000 2.707 210 G HA2 -0.242 3.720 3.960 0.002 0.000 0.686 210 G HA3 -0.242 3.720 3.960 0.002 0.000 0.686 210 G C -0.603 174.254 174.900 -0.072 0.000 1.315 210 G CA -0.705 44.336 45.100 -0.097 0.000 0.832 210 G HN 0.772 nan 8.290 nan 0.000 0.573 211 N N 0.410 119.070 118.700 -0.067 0.000 2.892 211 N HA 0.319 5.061 4.740 0.002 0.000 0.300 211 N C 0.607 176.103 175.510 -0.024 0.000 1.211 211 N CA 0.460 53.489 53.050 -0.035 0.000 1.158 211 N CB -1.014 37.456 38.487 -0.030 0.000 1.455 211 N HN 0.875 nan 8.380 nan 0.000 0.524 212 I N -2.559 117.998 120.570 -0.022 0.000 2.846 212 I HA 0.592 4.764 4.170 0.002 0.000 0.307 212 I C -0.201 175.905 176.117 -0.018 0.000 1.053 212 I CA -1.116 60.172 61.300 -0.021 0.000 1.050 212 I CB 2.016 40.000 38.000 -0.026 0.000 1.239 212 I HN 0.030 nan 8.210 nan 0.000 0.439 213 E N 2.868 123.056 120.200 -0.020 0.000 2.183 213 E HA 0.498 4.850 4.350 0.002 0.000 0.271 213 E C -1.627 174.955 176.600 -0.031 0.000 0.919 213 E CA -0.817 55.569 56.400 -0.023 0.000 0.781 213 E CB 2.318 32.005 29.700 -0.021 0.000 1.140 213 E HN 0.586 nan 8.360 nan 0.000 0.402 214 V N 4.504 124.397 119.914 -0.035 0.000 2.294 214 V HA 0.310 4.431 4.120 0.002 0.000 0.272 214 V C 0.906 176.966 176.094 -0.058 0.000 1.027 214 V CA -0.441 61.832 62.300 -0.046 0.000 0.823 214 V CB 0.803 32.599 31.823 -0.045 0.000 1.030 214 V HN 0.804 nan 8.190 nan 0.000 0.457 215 G N 4.009 112.767 108.800 -0.071 0.000 2.771 215 G HA2 0.099 4.061 3.960 0.002 0.000 0.242 215 G HA3 0.099 4.061 3.960 0.002 0.000 0.242 215 G C 0.189 174.999 174.900 -0.150 0.000 1.233 215 G CA -0.369 44.671 45.100 -0.101 0.000 0.858 215 G HN 0.693 nan 8.290 nan 0.000 0.591 216 R N -0.239 120.144 120.500 -0.195 0.000 2.538 216 R HA 0.312 4.654 4.340 0.002 0.000 0.282 216 R C 1.551 177.598 176.300 -0.423 0.000 1.009 216 R CA 1.327 57.288 56.100 -0.231 0.000 1.063 216 R CB -0.029 30.159 30.300 -0.186 0.000 0.945 216 R HN 1.207 nan 8.270 nan 0.000 0.414 217 G N 1.967 110.645 108.800 -0.202 0.000 2.168 217 G HA2 -0.350 3.611 3.960 0.002 0.000 0.263 217 G HA3 -0.350 3.611 3.960 0.002 0.000 0.263 217 G C 0.202 175.068 174.900 -0.057 0.000 0.977 217 G CA 0.281 45.327 45.100 -0.091 0.000 0.659 217 G HN 0.888 nan 8.290 nan 0.000 0.533 218 A N -0.438 122.317 122.820 -0.109 0.000 2.346 218 A HA 0.662 4.984 4.320 0.002 0.000 0.252 218 A C 0.524 178.096 177.584 -0.020 0.000 1.089 218 A CA 0.996 53.000 52.037 -0.055 0.000 0.797 218 A CB 0.510 19.467 19.000 -0.073 0.000 1.047 218 A HN 0.982 nan 8.150 nan 0.000 0.494 219 K N 1.007 121.401 120.400 -0.012 0.000 2.345 219 K HA 0.550 4.872 4.320 0.002 0.000 0.255 219 K C -1.427 175.137 176.600 -0.059 0.000 0.934 219 K CA -0.576 55.702 56.287 -0.015 0.000 0.801 219 K CB 0.944 33.456 32.500 0.020 0.000 1.137 219 K HN 0.482 nan 8.250 nan 0.000 0.424 220 I N 3.713 124.237 120.570 -0.076 0.000 2.362 220 I HA 0.278 4.449 4.170 0.002 0.000 0.289 220 I C 0.811 176.812 176.117 -0.192 0.000 0.994 220 I CA -0.485 60.737 61.300 -0.131 0.000 1.158 220 I CB 0.854 38.795 38.000 -0.098 0.000 1.315 220 I HN 0.839 nan 8.210 nan 0.000 0.451 221 G N 4.473 113.037 108.800 -0.392 0.000 2.527 221 G HA2 0.419 4.381 3.960 0.002 0.000 0.248 221 G HA3 0.419 4.381 3.960 0.002 0.000 0.248 221 G C 0.312 174.990 174.900 -0.370 0.000 1.231 221 G CA -0.321 44.374 45.100 -0.675 0.000 0.838 221 G HN 0.822 nan 8.290 nan 0.000 0.570 222 A N 0.251 122.993 122.820 -0.131 0.000 2.555 222 A HA 0.492 4.814 4.320 0.002 0.000 0.233 222 A C 1.813 179.375 177.584 -0.035 0.000 1.060 222 A CA 1.310 53.344 52.037 -0.004 0.000 0.759 222 A CB -0.345 18.726 19.000 0.119 0.000 0.995 222 A HN 2.635 nan 8.150 nan 0.000 0.506 223 G N 1.135 109.923 108.800 -0.021 0.000 2.189 223 G HA2 -0.247 3.715 3.960 0.002 0.000 0.267 223 G HA3 -0.247 3.715 3.960 0.002 0.000 0.267 223 G C 0.573 175.443 174.900 -0.050 0.000 0.975 223 G CA 0.651 45.742 45.100 -0.014 0.000 0.644 223 G HN 1.272 nan 8.290 nan 0.000 0.537 224 S N -0.512 115.125 115.700 -0.105 0.000 2.564 224 S HA 0.486 4.957 4.470 0.002 0.000 0.278 224 S C 0.408 174.964 174.600 -0.074 0.000 1.333 224 S CA -0.168 57.962 58.200 -0.117 0.000 1.048 224 S CB 2.082 65.170 63.200 -0.187 0.000 0.900 224 S HN 0.649 nan 8.310 nan 0.000 0.505 225 V N 4.097 123.975 119.914 -0.060 0.000 2.357 225 V HA 0.328 4.449 4.120 0.002 0.000 0.284 225 V C -0.385 175.680 176.094 -0.048 0.000 1.018 225 V CA -0.614 61.659 62.300 -0.044 0.000 0.841 225 V CB 1.369 33.173 31.823 -0.031 0.000 0.991 225 V HN 0.670 nan 8.190 nan 0.000 0.437 226 V N 6.927 126.813 119.914 -0.046 0.000 2.328 226 V HA 0.375 4.496 4.120 0.002 0.000 0.278 226 V C 0.539 176.611 176.094 -0.037 0.000 1.021 226 V CA -0.177 62.096 62.300 -0.046 0.000 0.838 226 V CB 1.375 33.167 31.823 -0.051 0.000 0.999 226 V HN 0.753 nan 8.190 nan 0.000 0.447 227 L N 3.231 124.434 121.223 -0.034 0.000 2.638 227 L HA 0.359 4.700 4.340 0.002 0.000 0.232 227 L C 0.617 177.469 176.870 -0.029 0.000 1.099 227 L CA 0.395 55.217 54.840 -0.031 0.000 0.883 227 L CB 0.389 42.431 42.059 -0.027 0.000 1.136 227 L HN 0.653 nan 8.230 nan 0.000 0.492 228 Q N -0.919 118.864 119.800 -0.029 0.000 2.456 228 Q HA 0.379 4.721 4.340 0.002 0.000 0.283 228 Q C -0.588 175.396 176.000 -0.027 0.000 1.084 228 Q CA -0.678 55.110 55.803 -0.026 0.000 0.801 228 Q CB 2.344 31.069 28.738 -0.022 0.000 1.434 228 Q HN -0.089 nan 8.270 nan 0.000 0.419 229 S N 0.494 116.180 115.700 -0.024 0.000 2.559 229 S HA 0.094 4.565 4.470 0.002 0.000 0.282 229 S C -0.356 174.227 174.600 -0.027 0.000 1.336 229 S CA -0.133 58.052 58.200 -0.025 0.000 1.037 229 S CB 0.321 63.508 63.200 -0.021 0.000 0.853 229 S HN 0.319 nan 8.310 nan 0.000 0.523 230 V N 5.915 125.810 119.914 -0.032 0.000 2.407 230 V HA 0.325 4.447 4.120 0.002 0.000 0.291 230 V C -2.212 173.860 176.094 -0.037 0.000 1.018 230 V CA -1.930 60.349 62.300 -0.035 0.000 0.842 230 V CB 1.572 33.369 31.823 -0.044 0.000 0.996 230 V HN 0.647 nan 8.190 nan 0.000 0.426 231 P HA 0.174 nan 4.420 nan 0.000 0.269 231 P C -0.183 177.085 177.300 -0.052 0.000 1.215 231 P CA 0.006 63.090 63.100 -0.027 0.000 0.780 231 P CB 0.524 32.222 31.700 -0.004 0.000 0.898 232 A N 2.177 124.944 122.820 -0.088 0.000 2.531 232 A HA 0.037 4.359 4.320 0.002 0.000 0.236 232 A C 0.053 177.552 177.584 -0.141 0.000 1.062 232 A CA 0.343 52.241 52.037 -0.232 0.000 0.760 232 A CB -1.265 17.546 19.000 -0.316 0.000 0.995 232 A HN 0.854 nan 8.150 nan 0.000 0.501 233 H N -0.919 118.154 119.070 0.005 0.000 2.880 233 H HA -0.119 4.438 4.556 0.002 0.000 0.304 233 H C -0.097 175.237 175.328 0.010 0.000 1.259 233 H CA 0.947 57.001 56.048 0.009 0.000 1.153 233 H CB -1.939 27.829 29.762 0.011 0.000 1.395 233 H HN 0.718 nan 8.280 nan 0.000 0.420 234 T N 0.263 114.858 114.554 0.069 0.000 2.909 234 T HA 0.449 4.800 4.350 0.002 0.000 0.299 234 T C 0.095 174.808 174.700 0.023 0.000 1.073 234 T CA -0.612 61.514 62.100 0.042 0.000 0.999 234 T CB 2.280 71.157 68.868 0.015 0.000 1.098 234 T HN 0.173 nan 8.240 nan 0.000 0.477 235 T N 2.367 116.934 114.554 0.023 0.000 2.797 235 T HA 0.734 5.085 4.350 0.002 0.000 0.279 235 T C -0.611 174.068 174.700 -0.035 0.000 0.991 235 T CA -0.514 61.587 62.100 0.002 0.000 0.979 235 T CB 1.155 70.049 68.868 0.043 0.000 0.943 235 T HN 0.748 nan 8.240 nan 0.000 0.444 236 A N 2.298 125.063 122.820 -0.091 0.000 2.355 236 A HA 0.972 5.294 4.320 0.002 0.000 0.317 236 A C -0.574 176.869 177.584 -0.235 0.000 1.094 236 A CA -0.745 51.221 52.037 -0.118 0.000 0.764 236 A CB 1.256 20.202 19.000 -0.090 0.000 1.230 236 A HN 1.127 nan 8.150 nan 0.000 0.448 237 A N 0.764 123.447 122.820 -0.229 0.000 2.606 237 A HA 1.007 5.328 4.320 0.002 0.000 0.293 237 A C 0.112 177.594 177.584 -0.170 0.000 1.082 237 A CA 0.100 51.917 52.037 -0.367 0.000 0.685 237 A CB 0.914 19.552 19.000 -0.604 0.000 1.284 237 A HN 2.911 nan 8.150 nan 0.000 0.408 238 G N -1.597 107.118 108.800 -0.141 0.000 2.612 238 G HA2 0.387 4.348 3.960 0.002 0.000 0.686 238 G HA3 0.387 4.348 3.960 0.002 0.000 0.686 238 G C -0.972 173.902 174.900 -0.045 0.000 1.274 238 G CA -0.281 44.791 45.100 -0.047 0.000 0.849 238 G HN 1.839 nan 8.290 nan 0.000 0.595 239 V N 2.894 122.797 119.914 -0.020 0.000 2.340 239 V HA 0.520 4.641 4.120 0.002 0.000 0.277 239 V C -1.263 174.824 176.094 -0.012 0.000 1.017 239 V CA -0.739 61.550 62.300 -0.018 0.000 0.820 239 V CB 0.704 32.521 31.823 -0.011 0.000 1.028 239 V HN 0.896 nan 8.190 nan 0.000 0.436 240 P HA 0.683 nan 4.420 nan 0.000 0.278 240 P C -0.309 176.973 177.300 -0.031 0.000 1.266 240 P CA -0.460 62.625 63.100 -0.025 0.000 0.807 240 P CB 0.941 32.628 31.700 -0.022 0.000 1.094 241 A N 0.964 123.757 122.820 -0.044 0.000 2.340 241 A HA 0.589 4.911 4.320 0.002 0.000 0.268 241 A C 0.210 177.768 177.584 -0.042 0.000 1.100 241 A CA -0.095 51.908 52.037 -0.057 0.000 0.803 241 A CB -0.012 18.938 19.000 -0.083 0.000 1.043 241 A HN 0.490 nan 8.150 nan 0.000 0.488 242 R N 0.496 120.973 120.500 -0.039 0.000 2.795 242 R HA 0.476 4.817 4.340 0.002 0.000 0.275 242 R C -0.559 175.725 176.300 -0.027 0.000 0.981 242 R CA -0.954 55.131 56.100 -0.025 0.000 0.917 242 R CB 1.159 31.452 30.300 -0.011 0.000 1.202 242 R HN 0.851 nan 8.270 nan 0.000 0.469 243 I N 3.616 124.176 120.570 -0.018 0.000 2.587 243 I HA 0.116 4.288 4.170 0.002 0.000 0.284 243 I C 0.242 176.362 176.117 0.005 0.000 1.134 243 I CA 0.093 61.386 61.300 -0.011 0.000 1.410 243 I CB 0.642 38.640 38.000 -0.004 0.000 1.392 243 I HN 0.516 nan 8.210 nan 0.000 0.545 244 V N 4.478 124.400 119.914 0.014 0.000 3.085 244 V HA 0.805 4.926 4.120 0.002 0.000 0.345 244 V C 0.433 176.560 176.094 0.055 0.000 1.397 244 V CA 0.400 62.723 62.300 0.038 0.000 1.165 244 V CB -0.975 30.885 31.823 0.061 0.000 1.153 244 V HN 1.190 nan 8.190 nan 0.000 0.495 245 G N 0.324 109.152 108.800 0.047 0.000 2.350 245 G HA2 0.248 4.209 3.960 0.002 0.000 0.282 245 G HA3 0.248 4.209 3.960 0.002 0.000 0.282 245 G C -1.661 173.273 174.900 0.057 0.000 1.314 245 G CA -0.904 44.231 45.100 0.058 0.000 0.915 245 G HN 0.261 nan 8.290 nan 0.000 0.499 246 K N 0.853 121.291 120.400 0.064 0.000 2.397 246 K HA 0.548 4.869 4.320 0.002 0.000 0.253 246 K C -2.697 173.949 176.600 0.077 0.000 0.932 246 K CA -1.557 54.771 56.287 0.068 0.000 0.795 246 K CB 2.593 35.129 32.500 0.060 0.000 1.159 246 K HN 0.272 nan 8.250 nan 0.000 0.424 247 P HA -0.017 nan 4.420 nan 0.000 0.267 247 P C 0.064 177.408 177.300 0.073 0.000 1.200 247 P CA 0.025 63.177 63.100 0.087 0.000 0.772 247 P CB 0.638 32.393 31.700 0.092 0.000 0.855 248 E N 0.152 120.394 120.200 0.069 0.000 2.072 248 E HA -0.075 4.277 4.350 0.002 0.000 0.191 248 E C 0.700 177.322 176.600 0.038 0.000 0.985 248 E CA 1.036 57.466 56.400 0.049 0.000 0.801 248 E CB -0.078 29.651 29.700 0.048 0.000 0.750 248 E HN 0.571 nan 8.360 nan 0.000 0.452 249 S N -0.345 115.383 115.700 0.046 0.000 2.704 249 S HA 0.123 4.595 4.470 0.002 0.000 0.305 249 S C 0.644 175.277 174.600 0.056 0.000 1.107 249 S CA -0.886 57.337 58.200 0.039 0.000 0.993 249 S CB 2.150 65.373 63.200 0.038 0.000 1.110 249 S HN -0.005 nan 8.310 nan 0.000 0.534 250 D N 0.414 120.840 120.400 0.044 0.000 2.117 250 D HA -0.065 4.577 4.640 0.002 0.000 0.197 250 D C -0.116 176.264 176.300 0.134 0.000 0.987 250 D CA 1.081 55.123 54.000 0.070 0.000 0.829 250 D CB 0.138 40.957 40.800 0.032 0.000 0.961 250 D HN 0.585 nan 8.370 nan 0.000 0.460 251 K N 0.763 121.215 120.400 0.087 0.000 2.579 251 K HA 0.225 4.547 4.320 0.002 0.000 0.225 251 K C -1.967 174.667 176.600 0.058 0.000 0.992 251 K CA -1.513 54.819 56.287 0.074 0.000 1.018 251 K CB 2.537 35.072 32.500 0.059 0.000 1.249 251 K HN -0.043 nan 8.250 nan 0.000 0.489 252 P HA -0.252 nan 4.420 nan 0.000 0.219 252 P C 1.290 178.616 177.300 0.043 0.000 1.146 252 P CA 1.342 64.474 63.100 0.053 0.000 0.808 252 P CB 0.242 31.975 31.700 0.054 0.000 0.779 253 S N 0.259 115.981 115.700 0.036 0.000 2.402 253 S HA -0.152 4.319 4.470 0.002 0.000 0.233 253 S C 2.054 176.674 174.600 0.032 0.000 1.030 253 S CA 1.107 59.325 58.200 0.030 0.000 1.003 253 S CB -1.676 61.539 63.200 0.024 0.000 0.813 253 S HN 0.132 nan 8.310 nan 0.000 0.477 254 L N 0.617 121.861 121.223 0.034 0.000 2.313 254 L HA 0.061 4.402 4.340 0.002 0.000 0.214 254 L C 1.458 178.347 176.870 0.030 0.000 1.119 254 L CA 1.026 55.885 54.840 0.032 0.000 0.809 254 L CB -0.368 41.710 42.059 0.032 0.000 0.933 254 L HN 0.302 nan 8.230 nan 0.000 0.449 255 D N -1.559 118.862 120.400 0.035 0.000 2.479 255 D HA 0.073 4.714 4.640 0.002 0.000 0.221 255 D C 1.030 177.353 176.300 0.039 0.000 1.104 255 D CA 0.119 54.139 54.000 0.034 0.000 0.849 255 D CB 0.648 41.469 40.800 0.037 0.000 1.072 255 D HN -0.047 nan 8.370 nan 0.000 0.502 256 M N 1.110 120.737 119.600 0.044 0.000 2.682 256 M HA -0.192 4.290 4.480 0.002 0.000 0.196 256 M C -0.503 175.834 176.300 0.062 0.000 0.542 256 M CA 0.286 55.617 55.300 0.051 0.000 0.593 256 M CB -2.615 30.012 32.600 0.046 0.000 2.183 256 M HN 0.012 nan 8.290 nan 0.000 0.663 257 D N 1.397 121.838 120.400 0.068 0.000 2.346 257 D HA 0.192 4.833 4.640 0.002 0.000 0.260 257 D C 1.154 177.525 176.300 0.119 0.000 1.252 257 D CA 0.308 54.359 54.000 0.085 0.000 0.895 257 D CB 0.749 41.599 40.800 0.082 0.000 1.097 257 D HN 0.209 nan 8.370 nan 0.000 0.489 258 Q N 2.137 122.016 119.800 0.131 0.000 2.425 258 Q HA -0.029 4.313 4.340 0.002 0.000 0.204 258 Q C 0.115 176.261 176.000 0.245 0.000 0.933 258 Q CA 0.077 55.984 55.803 0.174 0.000 0.939 258 Q CB -0.218 28.601 28.738 0.136 0.000 1.044 258 Q HN 0.653 nan 8.270 nan 0.000 0.513 259 H N 0.389 119.517 119.070 0.096 0.000 2.690 259 H HA 0.240 4.798 4.556 0.002 0.000 0.365 259 H C -0.581 174.853 175.328 0.176 0.000 1.142 259 H CA 0.041 56.088 56.048 -0.001 0.000 1.417 259 H CB 0.229 29.964 29.762 -0.045 0.000 1.446 259 H HN -0.063 nan 8.280 nan 0.000 0.599 260 F N 0.481 119.973 119.950 -0.764 0.000 2.713 260 F HA 0.421 4.950 4.527 0.002 0.000 0.311 260 F C -1.217 174.233 175.800 -0.583 0.000 1.141 260 F CA -1.437 56.297 58.000 -0.443 0.000 0.939 260 F CB 0.805 39.685 39.000 -0.200 0.000 1.325 260 F HN 0.378 nan 8.300 nan 0.000 0.453 261 N N -0.039 118.648 118.700 -0.022 0.000 2.458 261 N HA 0.422 5.164 4.740 0.002 0.000 0.271 261 N C 0.737 176.294 175.510 0.079 0.000 1.210 261 N CA -0.060 52.992 53.050 0.003 0.000 0.978 261 N CB 1.419 39.957 38.487 0.085 0.000 1.206 261 N HN 0.998 nan 8.380 nan 0.000 0.536 262 G N -0.588 108.239 108.800 0.045 0.000 2.396 262 G HA2 -0.031 3.930 3.960 0.002 0.000 0.214 262 G HA3 -0.031 3.930 3.960 0.002 0.000 0.214 262 G C 0.202 175.139 174.900 0.062 0.000 1.166 262 G CA 0.521 45.659 45.100 0.062 0.000 0.793 262 G HN 0.575 nan 8.290 nan 0.000 0.533 263 S N 0.000 115.729 115.700 0.048 0.000 2.498 263 S HA 0.000 4.471 4.470 0.002 0.000 0.327 263 S CA 0.000 58.222 58.200 0.037 0.000 1.107 263 S CB 0.000 63.217 63.200 0.028 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517