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 3k32_1_E DATA FIRST_RESID 5 DATA SEQUENCE DVHVLFSGGK DSSLSAVILK KLGYNPHLIT INFGVIPSYK LAEETAKILG DATA SEQUENCE FKHKVITLDR KIVEKAADXI IEHKYPGPAI QYVHKTVLEI LADEYSILAD DATA SEQUENCE GTRRDDRVPK LSYSEIQSLE XRKNIQYITP LXGFGYKTLR HLASEFFILE DATA SEQUENCE EIXXXXXXSS DYEAEIRHIL KERGESPEKY FPEHKQTRVV GLKKEI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.369 176.300 0.115 0.000 2.045 5 D CA 0.000 54.098 54.000 0.163 0.000 0.868 5 D CB 0.000 40.859 40.800 0.099 0.000 0.688 6 V N 1.636 121.551 119.914 0.001 0.000 2.760 6 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 6 V C -1.590 174.334 176.094 -0.284 0.000 1.077 6 V CA -0.410 61.819 62.300 -0.117 0.000 0.910 6 V CB 1.913 33.561 31.823 -0.292 0.000 1.008 6 V HN 0.631 nan 8.190 nan 0.000 0.424 7 H N 4.201 123.150 119.070 -0.202 0.000 2.551 7 H HA 0.631 5.186 4.556 -0.000 0.000 0.321 7 H C -0.513 174.698 175.328 -0.194 0.000 1.028 7 H CA -0.350 55.522 56.048 -0.295 0.000 1.215 7 H CB 1.759 31.133 29.762 -0.648 0.000 1.414 7 H HN 0.478 nan 8.280 nan 0.000 0.480 8 V N 4.948 124.798 119.914 -0.106 0.000 2.313 8 V HA 0.077 4.197 4.120 -0.000 0.000 0.278 8 V C -0.223 175.904 176.094 0.055 0.000 1.017 8 V CA -0.918 61.354 62.300 -0.047 0.000 0.823 8 V CB 0.899 32.657 31.823 -0.108 0.000 1.010 8 V HN 0.544 nan 8.190 nan 0.000 0.443 9 L N 5.563 126.847 121.223 0.101 0.000 2.628 9 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 9 L C -0.460 176.541 176.870 0.218 0.000 1.209 9 L CA 0.831 55.766 54.840 0.158 0.000 0.930 9 L CB -0.616 41.557 42.059 0.191 0.000 1.183 9 L HN 0.587 nan 8.230 nan 0.000 0.492 10 F N 2.414 122.387 119.950 0.038 0.000 2.539 10 F HA 0.328 4.855 4.527 -0.000 0.000 0.318 10 F C 0.863 176.686 175.800 0.039 0.000 1.135 10 F CA -0.306 57.718 58.000 0.041 0.000 0.915 10 F CB 1.922 40.974 39.000 0.086 0.000 1.176 10 F HN 0.530 nan 8.300 nan 0.000 0.440 11 S N 2.775 118.152 115.700 -0.538 0.000 2.511 11 S HA 0.361 4.830 4.470 -0.000 0.000 0.214 11 S C 1.461 175.714 174.600 -0.578 0.000 0.997 11 S CA 0.488 58.440 58.200 -0.415 0.000 0.908 11 S CB 0.223 63.239 63.200 -0.305 0.000 0.803 11 S HN 1.804 nan 8.310 nan 0.000 0.504 12 G N 0.621 108.640 108.800 -1.302 0.000 2.241 12 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.244 12 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.244 12 G C 0.592 175.180 174.900 -0.519 0.000 0.998 12 G CA -0.014 44.563 45.100 -0.872 0.000 0.621 12 G HN 1.110 nan 8.290 nan 0.000 0.519 13 G N 0.237 108.767 108.800 -0.449 0.000 2.684 13 G HA2 0.469 4.429 3.960 -0.000 0.000 0.255 13 G HA3 0.469 4.429 3.960 -0.000 0.000 0.255 13 G C 1.108 175.869 174.900 -0.231 0.000 1.219 13 G CA 0.706 45.654 45.100 -0.254 0.000 0.901 13 G HN 0.852 nan 8.290 nan 0.000 0.548 14 K N -0.691 119.625 120.400 -0.140 0.000 2.026 14 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 14 K C 1.241 177.853 176.600 0.020 0.000 1.048 14 K CA 1.755 57.987 56.287 -0.091 0.000 0.929 14 K CB -0.223 32.302 32.500 0.041 0.000 0.713 14 K HN 0.371 nan 8.250 nan 0.000 0.439 15 D N 1.159 121.559 120.400 0.001 0.000 2.097 15 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 15 D C 2.111 178.402 176.300 -0.015 0.000 0.984 15 D CA 1.210 55.214 54.000 0.008 0.000 0.826 15 D CB -0.303 40.497 40.800 0.001 0.000 0.973 15 D HN 0.263 nan 8.370 nan 0.000 0.460 16 S N 0.132 115.784 115.700 -0.080 0.000 2.383 16 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 16 S C 2.124 176.765 174.600 0.068 0.000 1.030 16 S CA 1.436 59.581 58.200 -0.091 0.000 1.002 16 S CB -0.055 62.940 63.200 -0.341 0.000 0.829 16 S HN 0.124 nan 8.310 nan 0.000 0.467 17 S N 1.672 117.401 115.700 0.048 0.000 2.348 17 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 17 S C 1.807 176.565 174.600 0.264 0.000 1.033 17 S CA 1.266 59.578 58.200 0.186 0.000 1.010 17 S CB -0.609 62.410 63.200 -0.303 0.000 0.891 17 S HN 0.445 nan 8.310 nan 0.000 0.442 18 L N 1.206 122.580 121.223 0.251 0.000 1.990 18 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 18 L C 2.823 179.654 176.870 -0.066 0.000 1.072 18 L CA 1.590 56.466 54.840 0.060 0.000 0.755 18 L CB -0.781 41.244 42.059 -0.057 0.000 0.889 18 L HN 0.368 nan 8.230 nan 0.000 0.432 19 S N -0.598 115.074 115.700 -0.047 0.000 2.365 19 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 19 S C 2.081 176.635 174.600 -0.078 0.000 1.039 19 S CA 1.521 59.672 58.200 -0.081 0.000 1.033 19 S CB -0.161 63.014 63.200 -0.042 0.000 0.887 19 S HN 0.485 nan 8.310 nan 0.000 0.447 20 A N 0.580 123.393 122.820 -0.012 0.000 1.883 20 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 20 A C 2.388 179.889 177.584 -0.138 0.000 1.186 20 A CA 1.938 53.892 52.037 -0.139 0.000 0.624 20 A CB -1.117 17.842 19.000 -0.068 0.000 0.822 20 A HN 0.466 nan 8.150 nan 0.000 0.444 21 V N 0.167 120.112 119.914 0.052 0.000 2.358 21 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 21 V C 2.429 178.500 176.094 -0.039 0.000 1.047 21 V CA 1.955 64.308 62.300 0.088 0.000 1.035 21 V CB -0.637 31.186 31.823 0.000 0.000 0.658 21 V HN 0.574 nan 8.190 nan 0.000 0.452 22 I N -0.715 119.778 120.570 -0.127 0.000 2.127 22 I HA -0.269 3.900 4.170 -0.000 0.000 0.241 22 I C 2.360 178.465 176.117 -0.020 0.000 1.075 22 I CA 1.306 62.539 61.300 -0.113 0.000 1.334 22 I CB -0.454 37.441 38.000 -0.175 0.000 1.040 22 I HN 0.254 nan 8.210 nan 0.000 0.405 23 L N 0.768 121.967 121.223 -0.040 0.000 2.043 23 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 23 L C 2.432 179.364 176.870 0.104 0.000 1.075 23 L CA 1.822 56.685 54.840 0.039 0.000 0.752 23 L CB -1.208 40.770 42.059 -0.135 0.000 0.891 23 L HN 0.201 nan 8.230 nan 0.000 0.432 24 K N 0.237 120.641 120.400 0.007 0.000 2.001 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 24 K C 2.000 178.653 176.600 0.087 0.000 1.048 24 K CA 1.496 57.821 56.287 0.064 0.000 0.932 24 K CB -0.139 32.482 32.500 0.202 0.000 0.715 24 K HN 0.139 nan 8.250 nan 0.000 0.437 25 K N 0.100 120.549 120.400 0.081 0.000 2.281 25 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 25 K C 1.701 178.329 176.600 0.046 0.000 1.046 25 K CA 1.070 57.397 56.287 0.067 0.000 0.938 25 K CB -0.078 32.462 32.500 0.067 0.000 0.737 25 K HN 0.187 nan 8.250 nan 0.000 0.458 26 L N -0.881 120.377 121.223 0.057 0.000 2.558 26 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 26 L C 1.165 177.970 176.870 -0.108 0.000 1.128 26 L CA 0.492 55.348 54.840 0.027 0.000 0.868 26 L CB 0.299 42.442 42.059 0.140 0.000 1.006 26 L HN 0.479 nan 8.230 nan 0.000 0.454 27 G N -1.826 106.921 108.800 -0.088 0.000 2.192 27 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.193 27 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.193 27 G C -0.109 174.678 174.900 -0.189 0.000 0.999 27 G CA -0.673 44.333 45.100 -0.156 0.000 0.659 27 G HN 0.123 nan 8.290 nan 0.000 0.503 28 Y N 0.725 121.005 120.300 -0.033 0.000 2.304 28 Y HA 0.555 5.105 4.550 -0.000 0.000 0.327 28 Y C 0.736 176.589 175.900 -0.079 0.000 1.209 28 Y CA -0.603 57.465 58.100 -0.053 0.000 1.299 28 Y CB 0.795 39.210 38.460 -0.076 0.000 1.249 28 Y HN 0.117 nan 8.280 nan 0.000 0.519 29 N N 4.015 122.772 118.700 0.095 0.000 2.437 29 N HA 0.295 5.035 4.740 -0.000 0.000 0.243 29 N C -3.057 172.358 175.510 -0.157 0.000 1.041 29 N CA -2.350 50.678 53.050 -0.036 0.000 0.940 29 N CB 0.718 39.197 38.487 -0.013 0.000 1.133 29 N HN 0.154 nan 8.380 nan 0.000 0.506 30 P HA 0.203 nan 4.420 nan 0.000 0.295 30 P C -1.047 175.919 177.300 -0.556 0.000 1.354 30 P CA -0.175 62.643 63.100 -0.471 0.000 0.814 30 P CB 0.274 31.510 31.700 -0.775 0.000 0.935 31 H N 3.869 122.647 119.070 -0.486 0.000 2.820 31 H HA 0.179 4.735 4.556 -0.000 0.000 0.278 31 H C 0.033 175.117 175.328 -0.406 0.000 1.142 31 H CA -0.788 54.977 56.048 -0.473 0.000 1.346 31 H CB 0.642 29.953 29.762 -0.751 0.000 1.438 31 H HN 0.219 nan 8.280 nan 0.000 0.473 32 L N 4.886 125.958 121.223 -0.252 0.000 2.410 32 L HA 0.147 4.487 4.340 -0.000 0.000 0.273 32 L C 0.413 177.126 176.870 -0.262 0.000 1.144 32 L CA 0.313 55.006 54.840 -0.245 0.000 0.863 32 L CB 0.038 41.902 42.059 -0.325 0.000 1.140 32 L HN 0.484 nan 8.230 nan 0.000 0.463 33 I N 2.422 122.910 120.570 -0.137 0.000 2.465 33 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 33 I C -0.133 175.999 176.117 0.026 0.000 1.014 33 I CA -0.163 61.039 61.300 -0.164 0.000 1.093 33 I CB 2.019 39.970 38.000 -0.082 0.000 1.267 33 I HN 0.488 nan 8.210 nan 0.000 0.431 34 T N 6.293 120.847 114.554 -0.001 0.000 2.807 34 T HA 0.533 4.882 4.350 -0.000 0.000 0.279 34 T C -0.149 174.582 174.700 0.052 0.000 0.993 34 T CA -0.438 61.767 62.100 0.174 0.000 0.970 34 T CB 1.201 70.309 68.868 0.400 0.000 0.950 34 T HN 0.142 nan 8.240 nan 0.000 0.441 35 I N 3.853 124.464 120.570 0.067 0.000 2.396 35 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 35 I C 0.531 176.585 176.117 -0.104 0.000 0.999 35 I CA -0.418 60.845 61.300 -0.062 0.000 1.310 35 I CB 0.918 38.899 38.000 -0.031 0.000 1.404 35 I HN 0.627 nan 8.210 nan 0.000 0.496 36 N N 4.665 123.207 118.700 -0.262 0.000 2.225 36 N HA 0.336 5.076 4.740 -0.000 0.000 0.298 36 N C -0.590 174.720 175.510 -0.334 0.000 1.076 36 N CA -0.352 52.609 53.050 -0.149 0.000 0.792 36 N CB 1.873 40.355 38.487 -0.010 0.000 1.498 36 N HN 0.256 nan 8.380 nan 0.000 0.474 37 F N 0.868 120.868 119.950 0.084 0.000 2.695 37 F HA 0.331 4.858 4.527 -0.000 0.000 0.303 37 F C 1.829 177.657 175.800 0.047 0.000 1.091 37 F CA 0.300 58.332 58.000 0.053 0.000 1.300 37 F CB 0.525 39.556 39.000 0.052 0.000 1.071 37 F HN 0.801 nan 8.300 nan 0.000 0.578 38 G N 0.084 108.993 108.800 0.181 0.000 2.176 38 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 38 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 38 G C 0.939 175.901 174.900 0.103 0.000 0.979 38 G CA 0.476 45.650 45.100 0.123 0.000 0.641 38 G HN 0.204 nan 8.290 nan 0.000 0.530 39 V N 0.927 120.911 119.914 0.117 0.000 2.256 39 V HA 0.286 4.406 4.120 -0.000 0.000 0.240 39 V C 1.602 177.629 176.094 -0.111 0.000 1.036 39 V CA 2.126 64.445 62.300 0.032 0.000 1.008 39 V CB -0.341 31.520 31.823 0.064 0.000 0.648 39 V HN 0.736 nan 8.190 nan 0.000 0.453 40 I N -2.327 118.178 120.570 -0.108 0.000 3.042 40 I HA 0.500 4.670 4.170 -0.000 0.000 0.310 40 I C -2.778 173.327 176.117 -0.021 0.000 1.117 40 I CA -2.521 58.691 61.300 -0.146 0.000 1.003 40 I CB 2.273 40.107 38.000 -0.277 0.000 1.228 40 I HN -0.018 nan 8.210 nan 0.000 0.443 41 P HA 0.115 nan 4.420 nan 0.000 0.225 41 P C 0.244 177.316 177.300 -0.380 0.000 1.830 41 P CA -0.253 62.719 63.100 -0.213 0.000 1.051 41 P CB 0.174 31.695 31.700 -0.299 0.000 1.929 42 S N 0.174 115.793 115.700 -0.135 0.000 2.660 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 42 S C 0.988 175.563 174.600 -0.042 0.000 0.948 42 S CA -0.444 57.698 58.200 -0.097 0.000 0.948 42 S CB -1.148 62.050 63.200 -0.003 0.000 0.779 42 S HN 0.369 nan 8.310 nan 0.000 0.487 43 Y N -0.686 119.633 120.300 0.031 0.000 2.468 43 Y HA 0.601 5.150 4.550 -0.000 0.000 0.268 43 Y C 1.589 177.504 175.900 0.024 0.000 1.177 43 Y CA -0.944 57.187 58.100 0.051 0.000 1.265 43 Y CB -0.273 38.242 38.460 0.093 0.000 1.103 43 Y HN 0.001 nan 8.280 nan 0.000 0.522 44 K N 1.037 121.297 120.400 -0.234 0.000 2.057 44 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 44 K C 2.023 178.589 176.600 -0.057 0.000 1.050 44 K CA 0.975 57.170 56.287 -0.154 0.000 0.935 44 K CB -0.481 31.892 32.500 -0.211 0.000 0.715 44 K HN 0.387 nan 8.250 nan 0.000 0.439 45 L N 0.436 121.624 121.223 -0.059 0.000 2.012 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 45 L C 1.950 178.803 176.870 -0.030 0.000 1.073 45 L CA 2.364 57.173 54.840 -0.051 0.000 0.748 45 L CB -1.022 40.998 42.059 -0.066 0.000 0.891 45 L HN 0.224 nan 8.230 nan 0.000 0.431 46 A N -0.680 122.142 122.820 0.003 0.000 1.968 46 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 46 A C 2.044 179.593 177.584 -0.059 0.000 1.169 46 A CA 1.202 53.288 52.037 0.083 0.000 0.638 46 A CB -0.417 18.703 19.000 0.200 0.000 0.812 46 A HN 0.578 nan 8.150 nan 0.000 0.446 47 E N -0.202 119.875 120.200 -0.204 0.000 2.110 47 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 47 E C 1.951 178.467 176.600 -0.140 0.000 0.988 47 E CA 1.348 57.557 56.400 -0.318 0.000 0.804 47 E CB -0.118 29.540 29.700 -0.070 0.000 0.745 47 E HN 0.745 nan 8.360 nan 0.000 0.458 48 E N -0.100 120.060 120.200 -0.066 0.000 2.015 48 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 48 E C 2.265 178.844 176.600 -0.035 0.000 0.991 48 E CA 1.637 58.011 56.400 -0.044 0.000 0.802 48 E CB -0.169 29.508 29.700 -0.038 0.000 0.759 48 E HN 0.161 nan 8.360 nan 0.000 0.447 49 T N -0.134 114.417 114.554 -0.005 0.000 2.915 49 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 49 T C 1.880 176.596 174.700 0.028 0.000 1.071 49 T CA 1.174 63.282 62.100 0.014 0.000 1.132 49 T CB -0.118 68.762 68.868 0.020 0.000 0.878 49 T HN 0.178 nan 8.240 nan 0.000 0.479 50 A N 1.449 124.275 122.820 0.010 0.000 1.933 50 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 50 A C 2.405 179.930 177.584 -0.098 0.000 1.175 50 A CA 1.565 53.538 52.037 -0.107 0.000 0.628 50 A CB -0.510 18.353 19.000 -0.228 0.000 0.814 50 A HN 0.640 nan 8.150 nan 0.000 0.444 51 K N -0.534 119.818 120.400 -0.080 0.000 2.097 51 K HA -0.041 4.278 4.320 -0.000 0.000 0.206 51 K C 1.757 178.302 176.600 -0.092 0.000 1.049 51 K CA 1.438 57.681 56.287 -0.075 0.000 0.933 51 K CB -0.352 32.117 32.500 -0.051 0.000 0.717 51 K HN 0.510 nan 8.250 nan 0.000 0.442 52 I N 0.795 121.317 120.570 -0.079 0.000 2.179 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 52 I C 1.842 177.887 176.117 -0.121 0.000 1.088 52 I CA 0.938 62.191 61.300 -0.077 0.000 1.357 52 I CB -0.132 37.835 38.000 -0.055 0.000 1.051 52 I HN 0.049 nan 8.210 nan 0.000 0.409 53 L N 0.491 121.616 121.223 -0.162 0.000 2.201 53 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 53 L C 1.709 178.204 176.870 -0.624 0.000 1.105 53 L CA 1.497 56.142 54.840 -0.325 0.000 0.775 53 L CB -1.499 40.424 42.059 -0.227 0.000 0.913 53 L HN 0.466 nan 8.230 nan 0.000 0.440 54 G N -1.683 106.866 108.800 -0.419 0.000 2.182 54 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.248 54 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.248 54 G C -0.023 174.633 174.900 -0.406 0.000 1.042 54 G CA -0.174 44.703 45.100 -0.371 0.000 0.775 54 G HN 0.105 nan 8.290 nan 0.000 0.501 55 F N -0.376 119.499 119.950 -0.125 0.000 2.492 55 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 55 F C 0.715 176.420 175.800 -0.158 0.000 1.079 55 F CA -1.911 55.985 58.000 -0.172 0.000 0.967 55 F CB 1.453 40.310 39.000 -0.238 0.000 1.169 55 F HN -0.066 nan 8.300 nan 0.000 0.472 56 K N 1.446 121.866 120.400 0.032 0.000 2.485 56 K HA 0.058 4.378 4.320 -0.000 0.000 0.277 56 K C -0.566 176.042 176.600 0.013 0.000 0.990 56 K CA 0.448 56.722 56.287 -0.023 0.000 0.994 56 K CB -0.007 32.417 32.500 -0.126 0.000 0.906 56 K HN 0.588 nan 8.250 nan 0.000 0.488 57 H N 2.343 121.382 119.070 -0.053 0.000 2.865 57 H HA 0.404 4.960 4.556 -0.000 0.000 0.362 57 H C -1.186 174.133 175.328 -0.013 0.000 1.114 57 H CA -0.734 55.281 56.048 -0.055 0.000 1.208 57 H CB 1.194 30.922 29.762 -0.056 0.000 1.727 57 H HN 0.514 nan 8.280 nan 0.000 0.534 58 K N 2.869 122.914 120.400 -0.591 0.000 2.426 58 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 58 K C -0.976 175.347 176.600 -0.461 0.000 0.941 58 K CA -1.059 55.034 56.287 -0.324 0.000 0.808 58 K CB 3.392 35.800 32.500 -0.153 0.000 1.265 58 K HN 0.258 nan 8.250 nan 0.000 0.432 59 V N 2.611 122.389 119.914 -0.227 0.000 2.435 59 V HA 0.582 4.702 4.120 -0.000 0.000 0.290 59 V C -0.841 175.130 176.094 -0.205 0.000 1.030 59 V CA -0.473 61.685 62.300 -0.236 0.000 0.881 59 V CB 0.711 32.277 31.823 -0.428 0.000 0.983 59 V HN 0.661 nan 8.190 nan 0.000 0.445 60 I N 5.374 125.840 120.570 -0.172 0.000 2.378 60 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 60 I C 0.144 176.147 176.117 -0.189 0.000 0.992 60 I CA -0.308 60.907 61.300 -0.142 0.000 1.154 60 I CB 2.114 40.061 38.000 -0.088 0.000 1.315 60 I HN 0.626 nan 8.210 nan 0.000 0.448 61 T N 6.936 121.390 114.554 -0.168 0.000 2.799 61 T HA 0.552 4.902 4.350 -0.000 0.000 0.286 61 T C -0.317 174.283 174.700 -0.165 0.000 0.973 61 T CA -0.353 61.642 62.100 -0.174 0.000 1.035 61 T CB 1.060 69.865 68.868 -0.106 0.000 0.932 61 T HN 0.091 nan 8.240 nan 0.000 0.469 62 L N 2.146 123.230 121.223 -0.232 0.000 2.301 62 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 62 L C 0.394 177.281 176.870 0.028 0.000 1.016 62 L CA -0.937 53.819 54.840 -0.139 0.000 0.821 62 L CB 1.423 43.341 42.059 -0.235 0.000 1.346 62 L HN 0.589 nan 8.230 nan 0.000 0.429 63 D N 1.072 121.523 120.400 0.085 0.000 2.493 63 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 63 D C 1.193 177.634 176.300 0.234 0.000 1.142 63 D CA 0.223 54.297 54.000 0.123 0.000 0.872 63 D CB 0.964 41.814 40.800 0.084 0.000 1.173 63 D HN 0.468 nan 8.370 nan 0.000 0.467 64 R N 3.643 124.257 120.500 0.191 0.000 2.211 64 R HA -0.184 4.155 4.340 -0.000 0.000 0.240 64 R C 1.438 177.798 176.300 0.099 0.000 1.144 64 R CA 1.310 57.516 56.100 0.177 0.000 0.992 64 R CB 0.141 30.511 30.300 0.118 0.000 0.869 64 R HN 0.392 nan 8.270 nan 0.000 0.462 65 K N 0.034 120.490 120.400 0.094 0.000 2.365 65 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 65 K C 1.833 178.474 176.600 0.067 0.000 1.045 65 K CA 0.880 57.203 56.287 0.061 0.000 0.962 65 K CB 0.042 32.575 32.500 0.055 0.000 0.759 65 K HN 0.265 nan 8.250 nan 0.000 0.469 66 I N 0.545 121.174 120.570 0.098 0.000 2.179 66 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 66 I C 2.110 178.216 176.117 -0.018 0.000 1.088 66 I CA 1.128 62.496 61.300 0.114 0.000 1.357 66 I CB -0.373 37.710 38.000 0.139 0.000 1.051 66 I HN -0.020 nan 8.210 nan 0.000 0.409 67 V N -2.088 117.656 119.914 -0.282 0.000 2.871 67 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 67 V C 2.137 178.153 176.094 -0.131 0.000 1.082 67 V CA 1.010 63.106 62.300 -0.339 0.000 1.105 67 V CB -0.706 30.750 31.823 -0.611 0.000 0.713 67 V HN 0.319 nan 8.190 nan 0.000 0.473 68 E N 1.775 121.933 120.200 -0.069 0.000 2.047 68 E HA -0.224 4.125 4.350 -0.000 0.000 0.191 68 E C 2.116 178.684 176.600 -0.054 0.000 0.987 68 E CA 1.789 58.167 56.400 -0.036 0.000 0.799 68 E CB -0.174 29.520 29.700 -0.011 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.449 69 K N 1.565 121.926 120.400 -0.065 0.000 2.063 69 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 69 K C 2.019 178.501 176.600 -0.197 0.000 1.048 69 K CA 1.564 57.759 56.287 -0.153 0.000 0.928 69 K CB -0.351 32.017 32.500 -0.221 0.000 0.713 69 K HN 0.057 nan 8.250 nan 0.000 0.442 70 A N 0.923 123.676 122.820 -0.112 0.000 1.865 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 70 A C 2.487 180.035 177.584 -0.061 0.000 1.191 70 A CA 2.348 54.346 52.037 -0.066 0.000 0.623 70 A CB -1.411 17.587 19.000 -0.005 0.000 0.826 70 A HN 0.512 nan 8.150 nan 0.000 0.444 71 A N -0.057 122.741 122.820 -0.038 0.000 1.892 71 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 71 A C 1.115 178.675 177.584 -0.040 0.000 1.188 71 A CA 1.509 53.541 52.037 -0.009 0.000 0.631 71 A CB -0.800 18.206 19.000 0.011 0.000 0.822 71 A HN 0.534 nan 8.150 nan 0.000 0.447 75 I N 1.814 122.257 120.570 -0.212 0.000 2.286 75 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 75 I C 2.428 178.495 176.117 -0.083 0.000 1.104 75 I CA 1.701 62.926 61.300 -0.125 0.000 1.397 75 I CB -0.072 37.914 38.000 -0.024 0.000 1.072 75 I HN 0.305 nan 8.210 nan 0.000 0.417 76 E N 0.830 120.983 120.200 -0.079 0.000 2.031 76 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 76 E C 1.992 178.504 176.600 -0.146 0.000 0.994 76 E CA 1.691 58.026 56.400 -0.108 0.000 0.800 76 E CB -0.084 29.535 29.700 -0.135 0.000 0.752 76 E HN 0.561 nan 8.360 nan 0.000 0.447 77 H N 0.005 118.986 119.070 -0.148 0.000 2.529 77 H HA 0.104 4.660 4.556 -0.000 0.000 0.277 77 H C 0.502 175.820 175.328 -0.016 0.000 0.999 77 H CA 1.256 57.229 56.048 -0.126 0.000 1.256 77 H CB 0.220 29.774 29.762 -0.346 0.000 1.402 77 H HN 0.173 nan 8.280 nan 0.000 0.566 78 K N -1.798 118.596 120.400 -0.011 0.000 3.349 78 K HA -0.261 4.059 4.320 -0.000 0.000 0.310 78 K C -0.947 175.739 176.600 0.144 0.000 1.267 78 K CA 1.254 57.575 56.287 0.057 0.000 0.920 78 K CB -2.109 30.490 32.500 0.164 0.000 1.240 78 K HN 0.638 nan 8.250 nan 0.000 0.453 79 Y N -5.050 115.153 120.300 -0.162 0.000 2.565 79 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 79 Y C -2.812 172.965 175.900 -0.205 0.000 1.150 79 Y CA -2.261 55.748 58.100 -0.151 0.000 1.055 79 Y CB 1.349 39.787 38.460 -0.036 0.000 1.337 79 Y HN -0.272 nan 8.280 nan 0.000 0.457 80 P HA 0.085 nan 4.420 nan 0.000 0.224 80 P C 1.674 178.816 177.300 -0.263 0.000 1.157 80 P CA 1.845 64.766 63.100 -0.299 0.000 0.799 80 P CB 0.155 31.671 31.700 -0.307 0.000 0.809 81 G N 2.076 110.739 108.800 -0.228 0.000 2.833 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 81 G C -0.748 174.043 174.900 -0.183 0.000 1.228 81 G CA 1.888 46.922 45.100 -0.111 0.000 0.779 81 G HN 0.253 nan 8.290 nan 0.000 0.651 82 P HA -0.027 nan 4.420 nan 0.000 0.216 82 P C 2.138 179.315 177.300 -0.205 0.000 1.150 82 P CA 2.151 65.036 63.100 -0.359 0.000 0.837 82 P CB -0.246 30.979 31.700 -0.792 0.000 0.786 83 A N -0.678 122.007 122.820 -0.224 0.000 1.898 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 83 A C 2.110 179.745 177.584 0.084 0.000 1.181 83 A CA 1.303 53.305 52.037 -0.058 0.000 0.620 83 A CB -1.358 17.593 19.000 -0.081 0.000 0.819 83 A HN 0.026 nan 8.150 nan 0.000 0.442 84 I N -0.489 120.130 120.570 0.081 0.000 2.202 84 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 84 I C 2.606 178.813 176.117 0.150 0.000 1.091 84 I CA 1.767 63.167 61.300 0.166 0.000 1.368 84 I CB -1.458 36.659 38.000 0.194 0.000 1.058 84 I HN 0.394 nan 8.210 nan 0.000 0.410 85 Q N 0.598 120.459 119.800 0.100 0.000 2.096 85 Q HA -0.295 4.045 4.340 -0.000 0.000 0.208 85 Q C 2.303 178.363 176.000 0.099 0.000 0.993 85 Q CA 2.218 58.080 55.803 0.097 0.000 0.862 85 Q CB -0.793 27.976 28.738 0.052 0.000 0.915 85 Q HN 0.556 nan 8.270 nan 0.000 0.416 86 Y N -0.585 119.699 120.300 -0.026 0.000 2.128 86 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 86 Y C 1.845 177.712 175.900 -0.054 0.000 1.154 86 Y CA 1.808 59.881 58.100 -0.046 0.000 1.149 86 Y CB -0.373 38.041 38.460 -0.078 0.000 0.976 86 Y HN 0.015 nan 8.280 nan 0.000 0.505 87 V N 0.108 119.879 119.914 -0.239 0.000 2.295 87 V HA -0.321 3.798 4.120 -0.000 0.000 0.246 87 V C 2.249 178.118 176.094 -0.375 0.000 1.049 87 V CA 2.427 64.457 62.300 -0.451 0.000 1.024 87 V CB -1.121 30.393 31.823 -0.516 0.000 0.648 87 V HN 0.488 nan 8.190 nan 0.000 0.447 88 H N 0.703 119.646 119.070 -0.212 0.000 2.319 88 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 88 H C 2.301 177.586 175.328 -0.072 0.000 1.092 88 H CA 2.138 58.186 56.048 0.000 0.000 1.302 88 H CB -0.066 29.807 29.762 0.186 0.000 1.373 88 H HN 0.349 nan 8.280 nan 0.000 0.497 89 K N -1.007 119.361 120.400 -0.052 0.000 2.063 89 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 89 K C 2.215 178.682 176.600 -0.222 0.000 1.048 89 K CA 1.816 58.026 56.287 -0.129 0.000 0.928 89 K CB -0.091 32.360 32.500 -0.082 0.000 0.713 89 K HN 0.290 nan 8.250 nan 0.000 0.442 90 T N 0.933 115.283 114.554 -0.341 0.000 2.708 90 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 90 T C 2.014 176.575 174.700 -0.232 0.000 1.037 90 T CA 1.204 63.095 62.100 -0.349 0.000 1.146 90 T CB -0.238 68.274 68.868 -0.594 0.000 0.865 90 T HN -0.053 nan 8.240 nan 0.000 0.435 91 V N 1.332 121.107 119.914 -0.232 0.000 2.295 91 V HA -0.126 3.993 4.120 -0.000 0.000 0.246 91 V C 2.487 178.489 176.094 -0.153 0.000 1.049 91 V CA 1.507 63.710 62.300 -0.163 0.000 1.024 91 V CB -0.596 31.148 31.823 -0.132 0.000 0.648 91 V HN 0.419 nan 8.190 nan 0.000 0.447 92 L N -0.624 120.473 121.223 -0.210 0.000 2.046 92 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 92 L C 2.736 179.524 176.870 -0.137 0.000 1.077 92 L CA 1.380 56.112 54.840 -0.180 0.000 0.747 92 L CB -0.665 41.240 42.059 -0.256 0.000 0.896 92 L HN 0.319 nan 8.230 nan 0.000 0.432 93 E N 0.332 120.445 120.200 -0.145 0.000 2.065 93 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 93 E C 2.247 178.787 176.600 -0.101 0.000 1.016 93 E CA 1.690 58.020 56.400 -0.116 0.000 0.818 93 E CB -0.375 29.259 29.700 -0.111 0.000 0.749 93 E HN 0.518 nan 8.360 nan 0.000 0.453 94 I N 0.817 121.325 120.570 -0.103 0.000 2.179 94 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 94 I C 2.473 178.528 176.117 -0.104 0.000 1.088 94 I CA 0.921 62.163 61.300 -0.097 0.000 1.357 94 I CB -0.245 37.700 38.000 -0.092 0.000 1.051 94 I HN 0.047 nan 8.210 nan 0.000 0.409 95 L N 0.347 121.526 121.223 -0.072 0.000 2.217 95 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 95 L C 2.639 179.480 176.870 -0.049 0.000 1.107 95 L CA 0.855 55.679 54.840 -0.028 0.000 0.783 95 L CB -0.718 41.399 42.059 0.096 0.000 0.919 95 L HN 0.204 nan 8.230 nan 0.000 0.442 96 A N -0.558 122.232 122.820 -0.051 0.000 2.216 96 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 96 A C 1.729 179.260 177.584 -0.088 0.000 1.160 96 A CA 1.274 53.283 52.037 -0.047 0.000 0.725 96 A CB -0.337 18.631 19.000 -0.054 0.000 0.784 96 A HN 0.310 nan 8.150 nan 0.000 0.472 97 D N -0.334 119.989 120.400 -0.130 0.000 2.213 97 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 97 D C 1.789 177.953 176.300 -0.226 0.000 0.961 97 D CA 1.086 54.996 54.000 -0.150 0.000 0.853 97 D CB 0.028 40.746 40.800 -0.136 0.000 0.967 97 D HN 0.678 nan 8.370 nan 0.000 0.496 98 E N -0.996 118.978 120.200 -0.375 0.000 2.201 98 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 98 E C -0.131 176.069 176.600 -0.667 0.000 0.957 98 E CA 0.303 56.322 56.400 -0.634 0.000 0.858 98 E CB 0.401 29.470 29.700 -1.051 0.000 0.816 98 E HN 0.189 nan 8.360 nan 0.000 0.475 99 Y N 0.406 120.579 120.300 -0.211 0.000 2.377 99 Y HA 0.165 4.715 4.550 -0.000 0.000 0.339 99 Y C 1.069 176.901 175.900 -0.114 0.000 1.011 99 Y CA -1.101 56.846 58.100 -0.256 0.000 1.093 99 Y CB 1.810 40.017 38.460 -0.422 0.000 1.201 99 Y HN -0.095 nan 8.280 nan 0.000 0.455 100 S N 0.863 116.619 115.700 0.094 0.000 2.548 100 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 100 S C 0.122 174.776 174.600 0.091 0.000 0.976 100 S CA 0.219 58.461 58.200 0.070 0.000 0.908 100 S CB -0.144 63.087 63.200 0.051 0.000 0.781 100 S HN 0.518 nan 8.310 nan 0.000 0.519 101 I N 2.062 122.703 120.570 0.118 0.000 2.497 101 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 101 I C -1.475 174.688 176.117 0.077 0.000 1.060 101 I CA -0.740 60.609 61.300 0.081 0.000 1.071 101 I CB 1.927 39.955 38.000 0.046 0.000 1.216 101 I HN 0.082 nan 8.210 nan 0.000 0.442 102 L N 5.634 126.911 121.223 0.089 0.000 2.334 102 L HA 0.907 5.247 4.340 -0.000 0.000 0.276 102 L C -0.159 176.715 176.870 0.006 0.000 1.014 102 L CA -0.442 54.467 54.840 0.114 0.000 0.815 102 L CB 1.708 43.918 42.059 0.251 0.000 1.268 102 L HN 0.720 nan 8.230 nan 0.000 0.428 103 A N 2.342 125.144 122.820 -0.030 0.000 2.572 103 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 103 A C -1.620 175.956 177.584 -0.013 0.000 1.072 103 A CA -0.412 51.546 52.037 -0.131 0.000 0.691 103 A CB 1.802 20.689 19.000 -0.188 0.000 1.291 103 A HN 0.722 nan 8.150 nan 0.000 0.404 104 D N -0.984 119.408 120.400 -0.014 0.000 2.825 104 D HA 0.503 5.143 4.640 -0.000 0.000 0.327 104 D C 0.442 176.767 176.300 0.042 0.000 1.277 104 D CA 0.244 54.304 54.000 0.100 0.000 0.950 104 D CB 0.520 41.499 40.800 0.299 0.000 1.438 104 D HN 0.744 nan 8.370 nan 0.000 0.526 105 G N -0.907 107.927 108.800 0.057 0.000 3.371 105 G HA2 0.225 4.185 3.960 -0.000 0.000 0.248 105 G HA3 0.225 4.185 3.960 -0.000 0.000 0.248 105 G C 0.038 174.941 174.900 0.005 0.000 1.161 105 G CA -0.190 44.914 45.100 0.008 0.000 0.796 105 G HN 0.437 nan 8.290 nan 0.000 0.539 106 T N 1.388 115.956 114.554 0.023 0.000 2.946 106 T HA 0.332 4.682 4.350 -0.000 0.000 0.311 106 T C 0.371 175.097 174.700 0.042 0.000 1.063 106 T CA 0.417 62.533 62.100 0.027 0.000 1.139 106 T CB 0.806 69.717 68.868 0.072 0.000 0.994 106 T HN 0.437 nan 8.240 nan 0.000 0.547 107 R N 1.053 121.586 120.500 0.055 0.000 2.836 107 R HA 0.510 4.849 4.340 -0.000 0.000 0.269 107 R C 1.240 177.594 176.300 0.091 0.000 1.010 107 R CA -1.142 55.008 56.100 0.083 0.000 0.930 107 R CB 1.438 31.791 30.300 0.090 0.000 1.218 107 R HN 0.413 nan 8.270 nan 0.000 0.473 108 R N 0.548 121.115 120.500 0.111 0.000 2.097 108 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 108 R C -0.039 176.308 176.300 0.078 0.000 1.135 108 R CA 1.979 58.133 56.100 0.090 0.000 0.934 108 R CB -0.051 30.305 30.300 0.092 0.000 0.846 108 R HN 0.578 nan 8.270 nan 0.000 0.431 109 D N 0.459 120.918 120.400 0.098 0.000 2.460 109 D HA 0.109 4.748 4.640 -0.000 0.000 0.229 109 D C -1.018 175.316 176.300 0.056 0.000 1.170 109 D CA 0.361 54.407 54.000 0.076 0.000 0.827 109 D CB 0.312 41.176 40.800 0.107 0.000 0.973 109 D HN 0.160 nan 8.370 nan 0.000 0.496 110 D N -0.293 120.142 120.400 0.058 0.000 2.593 110 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 110 D C 1.164 177.485 176.300 0.036 0.000 1.140 110 D CA -0.582 53.443 54.000 0.042 0.000 0.855 110 D CB 1.904 42.734 40.800 0.050 0.000 1.267 110 D HN -0.303 nan 8.370 nan 0.000 0.532 111 R N 1.288 121.805 120.500 0.030 0.000 2.066 111 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 111 R C 0.552 176.878 176.300 0.043 0.000 1.131 111 R CA 1.056 57.178 56.100 0.037 0.000 0.955 111 R CB 0.172 30.494 30.300 0.036 0.000 0.851 111 R HN 0.434 nan 8.270 nan 0.000 0.432 112 V N -0.944 118.995 119.914 0.042 0.000 2.876 112 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 112 V C -2.663 173.440 176.094 0.015 0.000 1.085 112 V CA -2.361 59.962 62.300 0.038 0.000 0.945 112 V CB 1.895 33.754 31.823 0.060 0.000 1.017 112 V HN 0.008 nan 8.190 nan 0.000 0.428 113 P HA 0.654 nan 4.420 nan 0.000 0.278 113 P C -1.275 175.994 177.300 -0.052 0.000 1.258 113 P CA -0.461 62.601 63.100 -0.063 0.000 0.811 113 P CB 0.973 32.523 31.700 -0.251 0.000 1.063 114 K N 0.629 121.047 120.400 0.029 0.000 2.577 114 K HA 0.286 4.606 4.320 -0.000 0.000 0.267 114 K C -1.522 175.151 176.600 0.121 0.000 0.979 114 K CA -0.380 55.959 56.287 0.087 0.000 0.942 114 K CB 0.493 33.037 32.500 0.073 0.000 1.343 114 K HN 0.273 nan 8.250 nan 0.000 0.436 115 L N 3.671 124.995 121.223 0.167 0.000 2.395 115 L HA 0.355 4.694 4.340 -0.000 0.000 0.269 115 L C 0.790 177.742 176.870 0.137 0.000 1.133 115 L CA -0.560 54.359 54.840 0.131 0.000 0.812 115 L CB 1.402 43.521 42.059 0.099 0.000 1.125 115 L HN 0.924 nan 8.230 nan 0.000 0.452 116 S N 1.323 117.089 115.700 0.110 0.000 2.614 116 S HA 0.017 4.487 4.470 -0.000 0.000 0.265 116 S C 1.010 175.722 174.600 0.188 0.000 1.303 116 S CA -0.334 57.946 58.200 0.133 0.000 1.000 116 S CB 0.554 63.815 63.200 0.101 0.000 0.935 116 S HN 0.632 nan 8.310 nan 0.000 0.551 117 Y N 1.577 121.911 120.300 0.056 0.000 2.114 117 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 117 Y C 2.647 178.572 175.900 0.042 0.000 1.165 117 Y CA 1.887 60.020 58.100 0.056 0.000 1.148 117 Y CB -0.560 37.928 38.460 0.047 0.000 0.972 117 Y HN 0.793 nan 8.280 nan 0.000 0.504 118 S N 0.421 116.138 115.700 0.029 0.000 2.359 118 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 118 S C 1.587 176.145 174.600 -0.069 0.000 1.038 118 S CA 1.960 60.120 58.200 -0.068 0.000 1.051 118 S CB -0.504 62.692 63.200 -0.006 0.000 0.944 118 S HN 0.563 nan 8.310 nan 0.000 0.433 119 E N 0.604 120.794 120.200 -0.017 0.000 2.160 119 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 119 E C 2.006 178.566 176.600 -0.067 0.000 0.991 119 E CA 0.983 57.361 56.400 -0.036 0.000 0.810 119 E CB -0.333 29.358 29.700 -0.015 0.000 0.742 119 E HN 0.498 nan 8.360 nan 0.000 0.466 120 I N 0.986 121.542 120.570 -0.023 0.000 2.142 120 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 120 I C 2.528 178.615 176.117 -0.050 0.000 1.078 120 I CA 1.314 62.612 61.300 -0.004 0.000 1.343 120 I CB -0.258 37.852 38.000 0.182 0.000 1.046 120 I HN 0.100 nan 8.210 nan 0.000 0.405 121 Q N -0.017 119.703 119.800 -0.135 0.000 2.061 121 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 121 Q C 2.422 178.362 176.000 -0.100 0.000 0.984 121 Q CA 2.171 57.882 55.803 -0.155 0.000 0.846 121 Q CB -0.242 28.325 28.738 -0.284 0.000 0.902 121 Q HN 0.400 nan 8.270 nan 0.000 0.421 122 S N 0.363 116.004 115.700 -0.100 0.000 2.359 122 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 122 S C 1.799 176.356 174.600 -0.073 0.000 1.039 122 S CA 1.022 59.176 58.200 -0.076 0.000 1.042 122 S CB -0.397 62.763 63.200 -0.067 0.000 0.915 122 S HN 0.399 nan 8.310 nan 0.000 0.439 123 L N 1.243 122.410 121.223 -0.093 0.000 1.956 123 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 123 L C 1.360 178.191 176.870 -0.066 0.000 1.073 123 L CA 1.704 56.479 54.840 -0.107 0.000 0.762 123 L CB -0.785 41.156 42.059 -0.195 0.000 0.889 123 L HN 0.492 nan 8.230 nan 0.000 0.433 127 K N 0.960 121.338 120.400 -0.036 0.000 2.358 127 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 127 K C -0.102 176.485 176.600 -0.022 0.000 1.030 127 K CA 0.051 56.317 56.287 -0.035 0.000 1.097 127 K CB 0.105 32.578 32.500 -0.044 0.000 0.862 127 K HN 0.128 nan 8.250 nan 0.000 0.534 128 N N 1.240 119.932 118.700 -0.013 0.000 2.714 128 N HA -0.196 4.544 4.740 -0.000 0.000 0.253 128 N C -0.773 174.744 175.510 0.013 0.000 1.024 128 N CA 0.888 53.937 53.050 -0.001 0.000 0.726 128 N CB -1.213 37.271 38.487 -0.004 0.000 0.908 128 N HN 0.506 nan 8.380 nan 0.000 0.542 129 I N -3.401 117.184 120.570 0.024 0.000 3.108 129 I HA 0.511 4.681 4.170 -0.000 0.000 0.312 129 I C -0.332 175.829 176.117 0.074 0.000 1.095 129 I CA -1.116 60.213 61.300 0.047 0.000 1.000 129 I CB 1.890 39.921 38.000 0.052 0.000 1.229 129 I HN -0.023 nan 8.210 nan 0.000 0.454 130 Q N 2.167 122.019 119.800 0.087 0.000 2.256 130 Q HA 0.331 4.671 4.340 -0.000 0.000 0.254 130 Q C -1.785 174.307 176.000 0.153 0.000 0.916 130 Q CA -0.498 55.366 55.803 0.102 0.000 0.932 130 Q CB 2.001 30.783 28.738 0.074 0.000 1.207 130 Q HN 0.589 nan 8.270 nan 0.000 0.426 131 Y N 3.814 124.128 120.300 0.022 0.000 2.328 131 Y HA 0.476 5.026 4.550 -0.000 0.000 0.333 131 Y C -1.270 174.646 175.900 0.026 0.000 0.958 131 Y CA -0.880 57.234 58.100 0.023 0.000 1.167 131 Y CB 0.634 39.116 38.460 0.037 0.000 1.151 131 Y HN 0.508 nan 8.280 nan 0.000 0.470 132 I N 5.808 126.122 120.570 -0.427 0.000 2.406 132 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 132 I C -0.525 175.306 176.117 -0.478 0.000 0.999 132 I CA -0.752 60.335 61.300 -0.355 0.000 1.124 132 I CB 2.084 39.931 38.000 -0.256 0.000 1.289 132 I HN 0.680 nan 8.210 nan 0.000 0.441 133 T N 2.289 116.643 114.554 -0.334 0.000 3.241 133 T HA 0.340 4.690 4.350 -0.000 0.000 0.387 133 T C -2.002 172.652 174.700 -0.076 0.000 1.451 133 T CA -1.711 60.254 62.100 -0.225 0.000 1.363 133 T CB 0.879 69.638 68.868 -0.180 0.000 1.074 133 T HN 0.252 nan 8.240 nan 0.000 0.598 134 P HA -0.099 nan 4.420 nan 0.000 0.218 134 P C 0.614 177.934 177.300 0.032 0.000 1.154 134 P CA 1.019 64.102 63.100 -0.029 0.000 0.872 134 P CB 0.097 31.732 31.700 -0.109 0.000 0.790 138 F N 2.106 122.072 119.950 0.026 0.000 2.402 138 F HA 0.641 5.168 4.527 -0.000 0.000 0.355 138 F C 1.015 176.845 175.800 0.050 0.000 1.123 138 F CA -1.001 57.019 58.000 0.034 0.000 1.021 138 F CB 1.743 40.760 39.000 0.028 0.000 1.160 138 F HN 0.095 nan 8.300 nan 0.000 0.451 139 G N 1.816 110.720 108.800 0.173 0.000 2.544 139 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 139 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 139 G C 0.653 175.674 174.900 0.203 0.000 1.247 139 G CA -0.215 44.985 45.100 0.166 0.000 0.840 139 G HN 0.831 nan 8.290 nan 0.000 0.578 140 Y N 0.992 121.341 120.300 0.082 0.000 2.096 140 Y HA -0.329 4.221 4.550 -0.000 0.000 0.276 140 Y C 2.729 178.679 175.900 0.084 0.000 1.209 140 Y CA 2.627 60.772 58.100 0.074 0.000 1.137 140 Y CB 0.060 38.551 38.460 0.052 0.000 0.956 140 Y HN 0.549 nan 8.280 nan 0.000 0.506 141 K N -1.137 119.339 120.400 0.127 0.000 2.155 141 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 141 K C 2.359 178.980 176.600 0.035 0.000 1.052 141 K CA 1.497 57.804 56.287 0.033 0.000 0.948 141 K CB -0.245 32.326 32.500 0.118 0.000 0.728 141 K HN 0.447 nan 8.250 nan 0.000 0.448 142 T N -0.236 114.374 114.554 0.093 0.000 2.978 142 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 142 T C 1.682 176.486 174.700 0.174 0.000 1.063 142 T CA 0.457 62.648 62.100 0.151 0.000 1.140 142 T CB 0.003 68.974 68.868 0.172 0.000 0.886 142 T HN -0.037 nan 8.240 nan 0.000 0.470 143 L N 1.704 122.993 121.223 0.109 0.000 2.093 143 L HA 0.213 4.553 4.340 -0.000 0.000 0.208 143 L C 2.734 179.594 176.870 -0.016 0.000 1.085 143 L CA 1.457 56.323 54.840 0.043 0.000 0.755 143 L CB -1.003 41.068 42.059 0.020 0.000 0.904 143 L HN 0.309 nan 8.230 nan 0.000 0.435 144 R N -1.404 119.043 120.500 -0.088 0.000 2.115 144 R HA -0.180 4.160 4.340 -0.000 0.000 0.230 144 R C 2.337 178.640 176.300 0.005 0.000 1.111 144 R CA 1.243 57.276 56.100 -0.112 0.000 0.976 144 R CB -0.358 29.799 30.300 -0.238 0.000 0.870 144 R HN 0.549 nan 8.270 nan 0.000 0.445 145 H N 0.491 119.547 119.070 -0.023 0.000 2.372 145 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 145 H C 2.012 177.361 175.328 0.034 0.000 1.065 145 H CA 1.187 57.239 56.048 0.007 0.000 1.364 145 H CB 0.058 29.831 29.762 0.019 0.000 1.406 145 H HN 0.187 nan 8.280 nan 0.000 0.521 146 L N 0.580 121.771 121.223 -0.055 0.000 2.093 146 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 146 L C 3.122 179.984 176.870 -0.015 0.000 1.085 146 L CA 0.938 55.763 54.840 -0.026 0.000 0.755 146 L CB -0.510 41.589 42.059 0.065 0.000 0.904 146 L HN 0.288 nan 8.230 nan 0.000 0.435 147 A N 0.030 122.834 122.820 -0.027 0.000 1.933 147 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 147 A C 2.456 180.048 177.584 0.014 0.000 1.175 147 A CA 1.928 53.990 52.037 0.042 0.000 0.628 147 A CB -0.566 18.529 19.000 0.158 0.000 0.814 147 A HN 0.509 nan 8.150 nan 0.000 0.444 148 S N -1.046 114.627 115.700 -0.045 0.000 2.562 148 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 148 S C 1.360 175.880 174.600 -0.133 0.000 0.975 148 S CA 0.700 58.873 58.200 -0.046 0.000 0.918 148 S CB -0.061 63.117 63.200 -0.036 0.000 0.772 148 S HN 0.587 nan 8.310 nan 0.000 0.531 149 E N 0.257 120.313 120.200 -0.240 0.000 2.140 149 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 149 E C 1.060 177.400 176.600 -0.434 0.000 0.973 149 E CA 0.631 56.816 56.400 -0.359 0.000 0.829 149 E CB -0.139 29.256 29.700 -0.508 0.000 0.781 149 E HN 0.639 nan 8.360 nan 0.000 0.466 150 F N -0.185 119.488 119.950 -0.461 0.000 2.262 150 F HA 0.074 4.601 4.527 -0.000 0.000 0.292 150 F C 0.830 176.359 175.800 -0.452 0.000 1.081 150 F CA 0.427 58.058 58.000 -0.615 0.000 1.355 150 F CB 0.245 38.573 39.000 -1.121 0.000 1.069 150 F HN -0.157 nan 8.300 nan 0.000 0.506 151 F N -0.113 119.916 119.950 0.132 0.000 2.507 151 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 151 F C -0.091 175.723 175.800 0.023 0.000 1.068 151 F CA -2.065 55.977 58.000 0.069 0.000 0.965 151 F CB 0.594 39.632 39.000 0.063 0.000 1.192 151 F HN -0.385 nan 8.300 nan 0.000 0.476 152 I N 3.417 124.123 120.570 0.226 0.000 2.315 152 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 152 I C -0.921 175.256 176.117 0.100 0.000 1.006 152 I CA -0.333 61.035 61.300 0.114 0.000 1.265 152 I CB 0.827 38.869 38.000 0.069 0.000 1.387 152 I HN 0.289 nan 8.210 nan 0.000 0.475 153 L N 6.798 128.067 121.223 0.077 0.000 2.356 153 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 153 L C -0.150 176.739 176.870 0.031 0.000 0.996 153 L CA -0.505 54.369 54.840 0.057 0.000 0.822 153 L CB 1.805 43.907 42.059 0.071 0.000 1.256 153 L HN 0.562 nan 8.230 nan 0.000 0.413 154 E N 3.889 124.099 120.200 0.016 0.000 2.102 154 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 154 E C -0.922 175.682 176.600 0.008 0.000 0.894 154 E CA -0.497 55.909 56.400 0.010 0.000 0.746 154 E CB 1.215 30.916 29.700 0.002 0.000 1.129 154 E HN 0.507 nan 8.360 nan 0.000 0.416 155 E N 5.501 125.709 120.200 0.014 0.000 2.229 155 E HA 0.160 4.509 4.350 -0.000 0.000 0.283 155 E C -0.107 176.500 176.600 0.011 0.000 1.030 155 E CA -0.460 55.949 56.400 0.016 0.000 0.836 155 E CB 0.650 30.365 29.700 0.026 0.000 1.068 155 E HN 0.502 nan 8.360 nan 0.000 0.401 164 S N 0.586 116.251 115.700 -0.060 0.000 2.601 164 S HA 0.269 4.739 4.470 -0.000 0.000 0.244 164 S C -0.198 174.364 174.600 -0.062 0.000 1.001 164 S CA -0.418 57.770 58.200 -0.020 0.000 0.984 164 S CB -0.341 62.861 63.200 0.004 0.000 0.842 164 S HN 0.671 nan 8.310 nan 0.000 0.474 165 D N 0.383 120.727 120.400 -0.094 0.000 2.380 165 D HA 0.133 4.773 4.640 -0.000 0.000 0.254 165 D C 0.643 176.897 176.300 -0.077 0.000 1.288 165 D CA -0.276 53.615 54.000 -0.182 0.000 1.008 165 D CB 0.266 41.003 40.800 -0.106 0.000 1.099 165 D HN 0.068 nan 8.370 nan 0.000 0.537 166 Y N -0.399 119.967 120.300 0.110 0.000 2.395 166 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 166 Y C 2.059 177.939 175.900 -0.032 0.000 1.123 166 Y CA 0.572 58.750 58.100 0.130 0.000 1.227 166 Y CB -0.727 37.819 38.460 0.143 0.000 1.012 166 Y HN 0.498 nan 8.280 nan 0.000 0.552 167 E N -0.070 120.126 120.200 -0.006 0.000 2.418 167 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 167 E C 2.015 178.370 176.600 -0.408 0.000 1.026 167 E CA 0.778 56.945 56.400 -0.388 0.000 0.862 167 E CB -0.193 29.198 29.700 -0.516 0.000 0.799 167 E HN 0.307 nan 8.360 nan 0.000 0.518 168 A N 1.839 124.572 122.820 -0.145 0.000 1.897 168 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 168 A C 1.966 179.535 177.584 -0.025 0.000 1.181 168 A CA 1.323 53.312 52.037 -0.080 0.000 0.620 168 A CB -0.265 18.721 19.000 -0.024 0.000 0.821 168 A HN 0.271 nan 8.150 nan 0.000 0.443 169 E N -0.435 119.776 120.200 0.019 0.000 2.158 169 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 169 E C 1.799 178.409 176.600 0.017 0.000 0.982 169 E CA 0.654 57.088 56.400 0.057 0.000 0.823 169 E CB -0.154 29.630 29.700 0.140 0.000 0.766 169 E HN 0.674 nan 8.360 nan 0.000 0.468 170 I N 0.747 121.270 120.570 -0.079 0.000 2.252 170 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 170 I C 2.535 178.640 176.117 -0.020 0.000 1.102 170 I CA 0.925 62.179 61.300 -0.076 0.000 1.385 170 I CB -0.208 37.725 38.000 -0.112 0.000 1.064 170 I HN 0.032 nan 8.210 nan 0.000 0.414 171 R N -0.130 120.294 120.500 -0.126 0.000 2.083 171 R HA -0.249 4.091 4.340 -0.000 0.000 0.237 171 R C 2.416 178.763 176.300 0.078 0.000 1.137 171 R CA 2.026 58.128 56.100 0.002 0.000 0.951 171 R CB -0.594 29.672 30.300 -0.056 0.000 0.851 171 R HN 0.411 nan 8.270 nan 0.000 0.434 172 H N 0.517 119.583 119.070 -0.007 0.000 2.352 172 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 172 H C 1.960 177.304 175.328 0.028 0.000 1.097 172 H CA 1.977 58.034 56.048 0.015 0.000 1.311 172 H CB -0.102 29.667 29.762 0.013 0.000 1.377 172 H HN 0.121 nan 8.280 nan 0.000 0.504 173 I N -0.020 120.623 120.570 0.121 0.000 2.208 173 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 173 I C 2.167 178.296 176.117 0.020 0.000 1.097 173 I CA 1.166 62.507 61.300 0.068 0.000 1.363 173 I CB -0.273 37.767 38.000 0.067 0.000 1.051 173 I HN 0.304 nan 8.210 nan 0.000 0.413 174 L N 0.309 121.565 121.223 0.056 0.000 2.042 174 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 174 L C 2.613 179.497 176.870 0.024 0.000 1.076 174 L CA 1.441 56.329 54.840 0.080 0.000 0.749 174 L CB -0.663 41.505 42.059 0.182 0.000 0.893 174 L HN 0.193 nan 8.230 nan 0.000 0.432 175 K N 0.253 120.633 120.400 -0.034 0.000 2.009 175 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 175 K C 2.020 178.560 176.600 -0.100 0.000 1.049 175 K CA 1.856 58.093 56.287 -0.084 0.000 0.929 175 K CB -0.142 32.256 32.500 -0.169 0.000 0.714 175 K HN 0.398 nan 8.250 nan 0.000 0.440 176 E N 0.055 120.161 120.200 -0.156 0.000 2.160 176 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 176 E C 2.014 178.593 176.600 -0.035 0.000 0.991 176 E CA 0.927 57.266 56.400 -0.103 0.000 0.810 176 E CB -0.035 29.609 29.700 -0.093 0.000 0.742 176 E HN 0.219 nan 8.360 nan 0.000 0.466 177 R N -0.494 119.997 120.500 -0.015 0.000 2.235 177 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 177 R C 1.116 177.421 176.300 0.008 0.000 1.059 177 R CA 0.614 56.718 56.100 0.007 0.000 0.997 177 R CB 0.175 30.489 30.300 0.023 0.000 0.884 177 R HN 0.282 nan 8.270 nan 0.000 0.462 178 G N 1.240 110.041 108.800 0.001 0.000 2.142 178 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 178 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 178 G C -0.246 174.665 174.900 0.018 0.000 1.015 178 G CA -0.141 44.961 45.100 0.004 0.000 0.716 178 G HN 0.220 nan 8.290 nan 0.000 0.508 179 E N 0.122 120.344 120.200 0.037 0.000 2.267 179 E HA 0.591 4.941 4.350 -0.000 0.000 0.258 179 E C 0.489 177.109 176.600 0.032 0.000 1.074 179 E CA 0.029 56.463 56.400 0.057 0.000 0.915 179 E CB 1.366 31.143 29.700 0.129 0.000 1.186 179 E HN 0.636 nan 8.360 nan 0.000 0.439 180 S N 0.261 115.957 115.700 -0.007 0.000 2.434 180 S HA 0.291 4.761 4.470 -0.000 0.000 0.318 180 S C -2.133 172.427 174.600 -0.067 0.000 1.062 180 S CA -1.379 56.794 58.200 -0.045 0.000 1.116 180 S CB 1.316 64.466 63.200 -0.083 0.000 0.977 180 S HN 0.062 nan 8.310 nan 0.000 0.480 181 P HA -0.155 nan 4.420 nan 0.000 0.217 181 P C 1.393 178.735 177.300 0.069 0.000 1.151 181 P CA 1.068 64.270 63.100 0.170 0.000 0.849 181 P CB 0.128 31.940 31.700 0.187 0.000 0.787 182 E N 0.187 120.387 120.200 0.001 0.000 2.208 182 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 182 E C 1.581 178.117 176.600 -0.105 0.000 1.014 182 E CA 1.490 57.878 56.400 -0.019 0.000 0.819 182 E CB -0.601 29.081 29.700 -0.030 0.000 0.735 182 E HN 0.265 nan 8.360 nan 0.000 0.469 183 K N -1.644 118.573 120.400 -0.304 0.000 2.365 183 K HA -0.038 4.282 4.320 -0.000 0.000 0.197 183 K C 1.252 177.600 176.600 -0.420 0.000 1.042 183 K CA 0.862 56.878 56.287 -0.452 0.000 0.987 183 K CB 0.183 32.244 32.500 -0.732 0.000 0.779 183 K HN 0.344 nan 8.250 nan 0.000 0.484 184 Y N -1.915 118.332 120.300 -0.088 0.000 2.701 184 Y HA 0.186 4.736 4.550 -0.000 0.000 0.275 184 Y C 0.485 176.050 175.900 -0.559 0.000 1.133 184 Y CA -0.669 57.235 58.100 -0.327 0.000 1.241 184 Y CB 0.692 38.907 38.460 -0.409 0.000 1.389 184 Y HN -0.170 nan 8.280 nan 0.000 0.486 185 F N 1.707 121.774 119.950 0.196 0.000 2.471 185 F HA 0.433 4.960 4.527 -0.000 0.000 0.318 185 F C -2.753 173.130 175.800 0.139 0.000 1.308 185 F CA -2.641 55.457 58.000 0.163 0.000 1.162 185 F CB 0.265 39.364 39.000 0.166 0.000 1.383 185 F HN -0.251 nan 8.300 nan 0.000 0.552 186 P HA -0.030 nan 4.420 nan 0.000 0.266 186 P C 0.008 177.462 177.300 0.256 0.000 1.195 186 P CA 0.110 63.312 63.100 0.169 0.000 0.768 186 P CB 0.672 32.432 31.700 0.099 0.000 0.838 187 E N 1.880 122.179 120.200 0.164 0.000 2.414 187 E HA 0.081 4.430 4.350 -0.000 0.000 0.263 187 E C 0.024 176.717 176.600 0.154 0.000 1.000 187 E CA 0.660 57.124 56.400 0.107 0.000 0.914 187 E CB 0.034 29.758 29.700 0.040 0.000 0.948 187 E HN 0.586 nan 8.360 nan 0.000 0.444 188 H N 0.114 119.214 119.070 0.051 0.000 3.016 188 H HA 0.337 4.893 4.556 -0.000 0.000 0.362 188 H C -1.122 174.227 175.328 0.035 0.000 1.233 188 H CA -1.457 54.618 56.048 0.044 0.000 1.124 188 H CB 0.568 30.362 29.762 0.053 0.000 1.850 188 H HN 0.321 nan 8.280 nan 0.000 0.549 189 K N 1.389 121.851 120.400 0.104 0.000 2.355 189 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 189 K C -0.606 176.036 176.600 0.071 0.000 1.003 189 K CA -0.431 55.883 56.287 0.044 0.000 0.957 189 K CB 1.272 33.810 32.500 0.064 0.000 0.939 189 K HN 0.713 nan 8.250 nan 0.000 0.482 190 Q N 0.479 120.284 119.800 0.007 0.000 2.495 190 Q HA 0.399 4.739 4.340 -0.000 0.000 0.283 190 Q C -1.372 174.638 176.000 0.018 0.000 1.097 190 Q CA -0.827 54.987 55.803 0.020 0.000 0.836 190 Q CB 2.634 31.348 28.738 -0.040 0.000 1.426 190 Q HN 0.780 nan 8.270 nan 0.000 0.459 191 T N 0.876 115.438 114.554 0.014 0.000 2.906 191 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 191 T C -1.015 173.674 174.700 -0.018 0.000 1.002 191 T CA -0.699 61.406 62.100 0.008 0.000 0.988 191 T CB 0.914 69.797 68.868 0.025 0.000 0.972 191 T HN 0.499 nan 8.240 nan 0.000 0.447 192 R N 2.681 123.167 120.500 -0.024 0.000 2.357 192 R HA 0.540 4.880 4.340 -0.000 0.000 0.296 192 R C -0.802 175.471 176.300 -0.046 0.000 1.052 192 R CA -0.495 55.578 56.100 -0.045 0.000 0.988 192 R CB 0.631 30.908 30.300 -0.040 0.000 1.025 192 R HN 0.428 nan 8.270 nan 0.000 0.469 193 V N 6.144 126.002 119.914 -0.093 0.000 2.455 193 V HA 0.068 4.188 4.120 -0.000 0.000 0.273 193 V C 0.787 176.838 176.094 -0.071 0.000 1.045 193 V CA -0.131 62.100 62.300 -0.114 0.000 0.976 193 V CB 1.303 32.936 31.823 -0.317 0.000 0.993 193 V HN 0.778 nan 8.190 nan 0.000 0.475 194 V N 1.856 121.756 119.914 -0.023 0.000 3.253 194 V HA 0.815 4.935 4.120 -0.000 0.000 0.320 194 V C 0.633 176.729 176.094 0.003 0.000 1.442 194 V CA 0.365 62.657 62.300 -0.014 0.000 1.097 194 V CB -0.231 31.588 31.823 -0.007 0.000 1.008 194 V HN 1.012 nan 8.190 nan 0.000 0.463 195 G N 0.066 108.882 108.800 0.027 0.000 2.313 195 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 195 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 195 G C -2.512 172.464 174.900 0.126 0.000 1.356 195 G CA -0.754 44.376 45.100 0.050 0.000 0.833 195 G HN 0.003 nan 8.290 nan 0.000 0.552 196 L N 0.772 122.057 121.223 0.104 0.000 2.319 196 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 196 L C 1.376 178.283 176.870 0.062 0.000 1.005 196 L CA -0.584 54.339 54.840 0.137 0.000 0.828 196 L CB 1.511 43.630 42.059 0.100 0.000 1.227 196 L HN 0.754 nan 8.230 nan 0.000 0.415 197 K N 1.571 121.996 120.400 0.041 0.000 2.365 197 K HA 0.002 4.321 4.320 -0.000 0.000 0.199 197 K C 0.354 176.912 176.600 -0.069 0.000 1.045 197 K CA 0.855 57.123 56.287 -0.032 0.000 0.962 197 K CB 0.394 32.846 32.500 -0.080 0.000 0.759 197 K HN 0.398 nan 8.250 nan 0.000 0.469 198 K N 0.298 120.665 120.400 -0.055 0.000 2.439 198 K HA 0.083 4.403 4.320 -0.000 0.000 0.260 198 K C -1.103 175.490 176.600 -0.012 0.000 1.032 198 K CA -0.821 55.413 56.287 -0.090 0.000 0.882 198 K CB 1.621 33.982 32.500 -0.231 0.000 1.420 198 K HN -0.125 nan 8.250 nan 0.000 0.455 199 E N 1.560 121.752 120.200 -0.012 0.000 2.280 199 E HA 0.225 4.575 4.350 -0.000 0.000 0.264 199 E C -0.353 176.289 176.600 0.070 0.000 1.064 199 E CA -0.426 55.985 56.400 0.018 0.000 0.900 199 E CB 0.893 30.594 29.700 0.002 0.000 1.123 199 E HN 0.315 nan 8.360 nan 0.000 0.418 200 I N 0.000 120.608 120.570 0.063 0.000 2.984 200 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 200 I CA 0.000 61.361 61.300 0.102 0.000 1.566 200 I CB 0.000 38.045 38.000 0.075 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494