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 2a2q_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.041 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 4.324 124.270 119.914 0.053 0.000 2.407 17 V HA 0.650 4.779 4.120 0.014 0.000 0.278 17 V C 1.187 177.302 176.094 0.035 0.000 1.037 17 V CA 0.572 62.895 62.300 0.039 0.000 0.900 17 V CB 1.182 33.029 31.823 0.040 0.000 0.983 17 V HN 1.140 nan 8.190 nan 0.000 0.459 18 G N 3.573 112.381 108.800 0.013 0.000 2.153 18 G HA2 -0.160 3.808 3.960 0.014 0.000 0.252 18 G HA3 -0.160 3.808 3.960 0.014 0.000 0.252 18 G C 0.495 175.396 174.900 0.002 0.000 0.994 18 G CA 0.294 45.391 45.100 -0.004 0.000 0.698 18 G HN 1.280 nan 8.290 nan 0.000 0.521 19 G N -0.990 107.819 108.800 0.015 0.000 2.695 19 G HA2 0.721 4.689 3.960 0.014 0.000 0.213 19 G HA3 0.721 4.689 3.960 0.014 0.000 0.213 19 G C -0.068 174.831 174.900 -0.001 0.000 1.406 19 G CA -0.333 44.777 45.100 0.017 0.000 1.049 19 G HN 0.465 nan 8.290 nan 0.000 0.573 20 K N -1.472 118.924 120.400 -0.007 0.000 2.466 20 K HA 0.523 4.851 4.320 0.014 0.000 0.260 20 K C -1.102 175.483 176.600 -0.026 0.000 1.011 20 K CA -0.816 55.463 56.287 -0.014 0.000 0.871 20 K CB 2.636 35.129 32.500 -0.011 0.000 1.404 20 K HN 0.199 nan 8.250 nan 0.000 0.450 21 V N 1.325 121.228 119.914 -0.017 0.000 2.637 21 V HA -0.025 4.103 4.120 0.014 0.000 0.296 21 V C 0.148 176.234 176.094 -0.012 0.000 1.046 21 V CA -0.512 61.779 62.300 -0.014 0.000 1.066 21 V CB 0.951 32.791 31.823 0.029 0.000 0.968 21 V HN 0.803 nan 8.190 nan 0.000 0.483 22 c N 8.874 127.453 118.600 -0.035 0.000 2.464 22 c HA 0.378 4.956 4.570 0.014 0.000 0.370 22 c C -1.950 172.130 174.090 -0.016 0.000 1.267 22 c CA -1.768 54.522 56.329 -0.064 0.000 1.781 22 c CB -0.181 42.247 42.510 -0.137 0.000 2.431 22 c HN 0.768 nan 8.230 nan 0.000 0.556 23 P HA 0.020 nan 4.420 nan 0.000 0.264 23 P C -0.618 176.551 177.300 -0.219 0.000 1.183 23 P CA 0.293 63.327 63.100 -0.110 0.000 0.763 23 P CB 0.391 32.032 31.700 -0.098 0.000 0.807 24 K N 2.720 122.866 120.400 -0.425 0.000 2.473 24 K HA 0.061 4.390 4.320 0.014 0.000 0.277 24 K C 1.244 177.730 176.600 -0.190 0.000 1.052 24 K CA 1.281 57.266 56.287 -0.502 0.000 1.114 24 K CB -0.901 31.266 32.500 -0.554 0.000 0.869 24 K HN 0.799 nan 8.250 nan 0.000 0.481 25 G N 3.536 112.260 108.800 -0.125 0.000 2.195 25 G HA2 -0.265 3.703 3.960 0.014 0.000 0.246 25 G HA3 -0.265 3.703 3.960 0.014 0.000 0.246 25 G C 0.503 175.204 174.900 -0.332 0.000 0.984 25 G CA 0.373 45.349 45.100 -0.207 0.000 0.633 25 G HN 0.773 nan 8.290 nan 0.000 0.525 26 E N -0.887 119.126 120.200 -0.312 0.000 2.489 26 E HA 0.224 4.583 4.350 0.014 0.000 0.193 26 E C 0.365 176.633 176.600 -0.554 0.000 1.057 26 E CA 0.582 56.756 56.400 -0.377 0.000 0.866 26 E CB 0.230 29.776 29.700 -0.258 0.000 0.916 26 E HN 0.437 nan 8.360 nan 0.000 0.500 27 c N 1.723 119.976 118.600 -0.578 0.000 3.465 27 c HA 0.192 4.770 4.570 0.014 0.000 0.193 27 c C -1.359 172.251 174.090 -0.801 0.000 1.515 27 c CA -1.068 54.808 56.329 -0.755 0.000 1.340 27 c CB 0.291 42.553 42.510 -0.412 0.000 1.928 27 c HN 0.284 nan 8.230 nan 0.000 0.510 28 P HA -0.103 nan 4.420 nan 0.000 0.225 28 P C 0.723 177.822 177.300 -0.334 0.000 1.148 28 P CA 1.446 64.188 63.100 -0.596 0.000 0.779 28 P CB 0.029 31.387 31.700 -0.569 0.000 0.780 29 W N -0.729 120.559 121.300 -0.020 0.000 3.278 29 W HA 0.432 5.103 4.660 0.018 0.000 0.308 29 W C 0.680 177.235 176.519 0.060 0.000 1.253 29 W CA -0.689 56.672 57.345 0.027 0.000 1.759 29 W CB -1.468 28.003 29.460 0.019 0.000 1.093 29 W HN -0.140 nan 8.180 nan 0.000 0.648 30 Q N 2.223 122.103 119.800 0.133 0.000 2.337 30 Q HA 0.325 4.673 4.340 0.014 0.000 0.270 30 Q C -0.675 175.482 176.000 0.261 0.000 1.002 30 Q CA 0.165 56.079 55.803 0.185 0.000 0.888 30 Q CB 1.052 29.793 28.738 0.005 0.000 1.222 30 Q HN 0.104 nan 8.270 nan 0.000 0.400 31 V N 5.057 125.153 119.914 0.304 0.000 2.628 31 V HA 0.449 4.577 4.120 0.014 0.000 0.306 31 V C -0.930 175.366 176.094 0.336 0.000 1.045 31 V CA -1.036 61.433 62.300 0.283 0.000 0.905 31 V CB 1.640 33.593 31.823 0.218 0.000 0.997 31 V HN 0.780 nan 8.190 nan 0.000 0.436 32 L N 5.575 126.910 121.223 0.187 0.000 2.280 32 L HA 0.589 4.938 4.340 0.014 0.000 0.287 32 L C -0.756 176.107 176.870 -0.012 0.000 1.023 32 L CA 0.140 54.973 54.840 -0.013 0.000 0.819 32 L CB 0.949 42.746 42.059 -0.436 0.000 1.212 32 L HN 0.541 nan 8.230 nan 0.000 0.420 33 L N 6.324 127.550 121.223 0.004 0.000 2.289 33 L HA 0.526 4.874 4.340 0.014 0.000 0.285 33 L C -0.669 176.165 176.870 -0.060 0.000 1.049 33 L CA -0.451 54.389 54.840 0.000 0.000 0.804 33 L CB 1.346 43.418 42.059 0.021 0.000 1.195 33 L HN 0.574 nan 8.230 nan 0.000 0.428 34 L N 3.875 125.067 121.223 -0.051 0.000 2.370 34 L HA 0.726 5.074 4.340 0.014 0.000 0.266 34 L C -0.417 176.416 176.870 -0.063 0.000 1.002 34 L CA -0.690 54.106 54.840 -0.073 0.000 0.818 34 L CB 2.403 44.420 42.059 -0.070 0.000 1.325 34 L HN 0.324 nan 8.230 nan 0.000 0.418 38 G N 0.441 109.212 108.800 -0.048 0.000 2.179 38 G HA2 -0.210 3.759 3.960 0.014 0.000 0.260 38 G HA3 -0.210 3.759 3.960 0.014 0.000 0.260 38 G C 0.220 175.085 174.900 -0.058 0.000 0.977 38 G CA 0.450 45.522 45.100 -0.047 0.000 0.641 38 G HN 0.751 nan 8.290 nan 0.000 0.533 39 A N -0.243 122.536 122.820 -0.067 0.000 2.325 39 A HA 0.786 5.114 4.320 0.014 0.000 0.333 39 A C 0.430 177.958 177.584 -0.094 0.000 1.155 39 A CA 0.493 52.485 52.037 -0.076 0.000 0.814 39 A CB 0.805 19.765 19.000 -0.067 0.000 1.206 39 A HN 0.870 nan 8.150 nan 0.000 0.482 40 Q N 0.674 120.411 119.800 -0.106 0.000 2.269 40 Q HA 0.119 4.468 4.340 0.014 0.000 0.300 40 Q C -0.031 175.908 176.000 -0.102 0.000 1.070 40 Q CA 0.264 55.995 55.803 -0.120 0.000 0.957 40 Q CB 0.336 29.001 28.738 -0.122 0.000 1.131 40 Q HN 0.752 nan 8.270 nan 0.000 0.377 41 L N 4.295 125.450 121.223 -0.113 0.000 2.541 41 L HA 0.421 4.770 4.340 0.014 0.000 0.187 41 L C -0.494 176.295 176.870 -0.136 0.000 1.098 41 L CA 0.876 55.630 54.840 -0.143 0.000 0.846 41 L CB 0.989 42.929 42.059 -0.198 0.000 1.151 41 L HN 0.818 nan 8.230 nan 0.000 0.492 42 c N -1.883 116.654 118.600 -0.105 0.000 3.284 42 c HA 0.717 5.296 4.570 0.014 0.000 0.348 42 c C 0.343 174.463 174.090 0.051 0.000 1.448 42 c CA -0.642 55.652 56.329 -0.058 0.000 1.223 42 c CB 0.926 43.327 42.510 -0.182 0.000 1.588 42 c HN 0.578 nan 8.230 nan 0.000 0.451 43 G N -0.443 108.424 108.800 0.111 0.000 2.531 43 G HA2 0.776 4.744 3.960 0.014 0.000 0.313 43 G HA3 0.776 4.744 3.960 0.014 0.000 0.313 43 G C -0.305 174.697 174.900 0.171 0.000 1.238 43 G CA 0.271 45.496 45.100 0.208 0.000 0.994 43 G HN 1.475 nan 8.290 nan 0.000 0.493 44 G N -2.201 106.727 108.800 0.214 0.000 2.550 44 G HA2 0.563 4.531 3.960 0.014 0.000 0.293 44 G HA3 0.563 4.531 3.960 0.014 0.000 0.293 44 G C -1.421 173.618 174.900 0.232 0.000 1.402 44 G CA -0.379 44.846 45.100 0.208 0.000 0.784 44 G HN 0.739 nan 8.290 nan 0.000 0.482 45 T N 0.670 115.361 114.554 0.229 0.000 2.937 45 T HA 0.447 4.806 4.350 0.014 0.000 0.297 45 T C -0.691 174.152 174.700 0.238 0.000 0.991 45 T CA -0.369 61.879 62.100 0.246 0.000 0.990 45 T CB 1.699 70.690 68.868 0.205 0.000 0.991 45 T HN 0.570 nan 8.240 nan 0.000 0.440 46 L N 5.027 126.410 121.223 0.266 0.000 2.410 46 L HA 0.445 4.794 4.340 0.014 0.000 0.273 46 L C 0.875 177.879 176.870 0.223 0.000 1.144 46 L CA 0.171 55.156 54.840 0.241 0.000 0.863 46 L CB 0.155 42.359 42.059 0.242 0.000 1.140 46 L HN 0.791 nan 8.230 nan 0.000 0.463 47 I N 0.622 121.318 120.570 0.210 0.000 4.181 47 I HA 0.466 4.645 4.170 0.014 0.000 0.331 47 I C -0.188 176.032 176.117 0.171 0.000 1.312 47 I CA -0.248 61.155 61.300 0.171 0.000 1.146 47 I CB -0.039 38.055 38.000 0.157 0.000 1.074 47 I HN 0.704 nan 8.210 nan 0.000 0.402 48 N N -0.804 118.018 118.700 0.203 0.000 3.339 48 N HA 0.077 4.826 4.740 0.014 0.000 0.275 48 N C 0.518 176.133 175.510 0.175 0.000 1.514 48 N CA -0.021 53.141 53.050 0.187 0.000 0.879 48 N CB 0.285 38.896 38.487 0.207 0.000 1.557 48 N HN -0.049 nan 8.380 nan 0.000 0.524 49 T N -2.641 111.995 114.554 0.137 0.000 3.007 49 T HA 0.054 4.412 4.350 0.014 0.000 0.270 49 T C 1.032 175.761 174.700 0.048 0.000 1.107 49 T CA 0.946 63.100 62.100 0.090 0.000 1.118 49 T CB -0.352 68.554 68.868 0.063 0.000 0.889 49 T HN 0.475 nan 8.240 nan 0.000 0.506 50 I N -1.945 118.653 120.570 0.048 0.000 4.244 50 I HA 0.365 4.544 4.170 0.014 0.000 0.318 50 I C -0.058 175.891 176.117 -0.279 0.000 1.282 50 I CA -0.317 60.886 61.300 -0.162 0.000 1.276 50 I CB -0.131 37.705 38.000 -0.273 0.000 1.183 50 I HN 0.283 nan 8.210 nan 0.000 0.431 51 W N 0.732 122.065 121.300 0.056 0.000 2.606 51 W HA 0.590 5.259 4.660 0.015 0.000 0.332 51 W C -0.392 176.178 176.519 0.085 0.000 1.052 51 W CA -0.660 56.721 57.345 0.060 0.000 1.223 51 W CB 1.574 31.062 29.460 0.047 0.000 1.383 51 W HN -0.450 nan 8.180 nan 0.000 0.524 52 V N 3.260 123.380 119.914 0.344 0.000 2.709 52 V HA 0.490 4.619 4.120 0.014 0.000 0.308 52 V C -0.647 175.607 176.094 0.266 0.000 1.062 52 V CA -1.123 61.333 62.300 0.261 0.000 0.901 52 V CB 1.873 33.818 31.823 0.203 0.000 1.003 52 V HN 0.292 nan 8.190 nan 0.000 0.425 53 V N 3.443 123.497 119.914 0.233 0.000 2.483 53 V HA 0.772 4.900 4.120 0.014 0.000 0.295 53 V C 0.186 176.401 176.094 0.202 0.000 1.035 53 V CA 0.110 62.536 62.300 0.211 0.000 0.896 53 V CB 1.673 33.610 31.823 0.191 0.000 0.986 53 V HN 0.964 nan 8.190 nan 0.000 0.447 54 S N 2.667 118.485 115.700 0.197 0.000 2.998 54 S HA 0.897 5.375 4.470 0.014 0.000 0.321 54 S C -0.780 173.902 174.600 0.137 0.000 1.171 54 S CA 0.081 58.394 58.200 0.189 0.000 0.882 54 S CB 1.760 65.121 63.200 0.268 0.000 1.301 54 S HN 1.128 nan 8.310 nan 0.000 0.629 55 A N 0.492 123.361 122.820 0.082 0.000 2.317 55 A HA 0.782 5.111 4.320 0.014 0.000 0.327 55 A C 1.033 178.611 177.584 -0.011 0.000 1.178 55 A CA 0.063 52.094 52.037 -0.010 0.000 0.817 55 A CB 0.739 19.689 19.000 -0.083 0.000 1.189 55 A HN 1.305 nan 8.150 nan 0.000 0.489 56 A N 1.332 124.078 122.820 -0.123 0.000 1.908 56 A HA -0.190 4.139 4.320 0.014 0.000 0.218 56 A C 1.821 179.307 177.584 -0.163 0.000 1.181 56 A CA 1.933 53.818 52.037 -0.253 0.000 0.627 56 A CB -1.093 17.341 19.000 -0.943 0.000 0.818 56 A HN 1.136 nan 8.150 nan 0.000 0.445 57 H N -1.533 117.443 119.070 -0.156 0.000 2.518 57 H HA -0.099 4.466 4.556 0.014 0.000 0.289 57 H C 1.760 177.083 175.328 -0.008 0.000 1.051 57 H CA 1.404 57.489 56.048 0.063 0.000 1.280 57 H CB -0.824 29.013 29.762 0.126 0.000 1.380 57 H HN 0.419 nan 8.280 nan 0.000 0.566 58 c N 0.746 119.011 118.600 -0.559 0.000 2.437 58 c HA 0.053 4.631 4.570 0.014 0.000 0.283 58 c C 0.675 174.289 174.090 -0.794 0.000 1.424 58 c CA 0.133 56.027 56.329 -0.725 0.000 1.782 58 c CB -1.437 40.522 42.510 -0.918 0.000 1.833 58 c HN 0.303 nan 8.230 nan 0.000 0.532 59 F N 0.524 120.433 119.950 -0.068 0.000 2.470 59 F HA 0.333 4.868 4.527 0.014 0.000 0.329 59 F C 0.532 176.361 175.800 0.049 0.000 1.072 59 F CA -1.037 56.932 58.000 -0.050 0.000 0.989 59 F CB 0.102 39.144 39.000 0.070 0.000 1.193 59 F HN -0.147 nan 8.300 nan 0.000 0.481 60 N N 1.869 120.480 118.700 -0.149 0.000 2.985 60 N HA -0.247 4.502 4.740 0.014 0.000 0.303 60 N C 0.220 175.679 175.510 -0.085 0.000 1.067 60 N CA 0.434 53.451 53.050 -0.055 0.000 0.835 60 N CB -0.556 37.900 38.487 -0.051 0.000 0.965 60 N HN 0.682 nan 8.380 nan 0.000 0.616 61 W N 0.328 121.649 121.300 0.035 0.000 2.468 61 W HA -0.050 4.620 4.660 0.016 0.000 0.262 61 W C 1.888 178.417 176.519 0.017 0.000 1.241 61 W CA 0.219 57.587 57.345 0.039 0.000 1.232 61 W CB 0.018 29.495 29.460 0.028 0.000 1.124 61 W HN 0.313 nan 8.180 nan 0.000 0.597 62 R N 0.103 120.710 120.500 0.178 0.000 2.310 62 R HA 0.032 4.381 4.340 0.014 0.000 0.202 62 R C 0.259 176.581 176.300 0.036 0.000 0.933 62 R CA 0.317 56.471 56.100 0.089 0.000 1.054 62 R CB -0.236 30.099 30.300 0.057 0.000 0.985 62 R HN 0.053 nan 8.270 nan 0.000 0.489 63 N N 0.594 119.307 118.700 0.022 0.000 2.380 63 N HA 0.155 4.904 4.740 0.014 0.000 0.255 63 N C -0.832 174.671 175.510 -0.012 0.000 1.158 63 N CA 0.095 53.140 53.050 -0.009 0.000 0.878 63 N CB 0.563 39.034 38.487 -0.027 0.000 1.138 63 N HN 0.038 nan 8.380 nan 0.000 0.509 64 L N 0.836 122.070 121.223 0.018 0.000 2.282 64 L HA 0.540 4.889 4.340 0.014 0.000 0.288 64 L C -0.158 176.732 176.870 0.034 0.000 1.033 64 L CA -0.424 54.437 54.840 0.036 0.000 0.807 64 L CB 1.429 43.552 42.059 0.107 0.000 1.209 64 L HN -0.084 nan 8.230 nan 0.000 0.423 65 I N 2.543 123.126 120.570 0.021 0.000 2.509 65 I HA 0.568 4.747 4.170 0.014 0.000 0.293 65 I C -0.165 175.970 176.117 0.029 0.000 1.020 65 I CA -0.571 60.740 61.300 0.018 0.000 1.088 65 I CB 2.206 40.203 38.000 -0.004 0.000 1.267 65 I HN 0.609 nan 8.210 nan 0.000 0.430 66 A N 6.222 129.067 122.820 0.041 0.000 2.288 66 A HA 0.758 5.086 4.320 0.014 0.000 0.320 66 A C -0.804 176.806 177.584 0.042 0.000 1.217 66 A CA -0.468 51.603 52.037 0.056 0.000 0.840 66 A CB 0.992 20.038 19.000 0.077 0.000 1.179 66 A HN 0.425 nan 8.150 nan 0.000 0.504 67 V N 4.430 124.365 119.914 0.035 0.000 2.384 67 V HA 0.376 4.505 4.120 0.014 0.000 0.287 67 V C -0.307 175.832 176.094 0.075 0.000 1.020 67 V CA -0.631 61.688 62.300 0.030 0.000 0.850 67 V CB 1.196 33.007 31.823 -0.020 0.000 0.987 67 V HN 0.761 nan 8.190 nan 0.000 0.436 68 L N 3.077 124.352 121.223 0.086 0.000 2.334 68 L HA 0.684 5.032 4.340 0.014 0.000 0.270 68 L C 1.268 178.203 176.870 0.110 0.000 1.018 68 L CA 0.716 55.624 54.840 0.114 0.000 0.811 68 L CB 1.178 43.298 42.059 0.102 0.000 1.271 68 L HN 0.937 nan 8.230 nan 0.000 0.443 69 G N 1.862 110.738 108.800 0.127 0.000 2.155 69 G HA2 -0.264 3.704 3.960 0.014 0.000 0.257 69 G HA3 -0.264 3.704 3.960 0.014 0.000 0.257 69 G C 0.302 175.290 174.900 0.146 0.000 0.983 69 G CA 0.634 45.807 45.100 0.122 0.000 0.676 69 G HN 0.618 nan 8.290 nan 0.000 0.528 70 E N -0.773 119.551 120.200 0.207 0.000 2.349 70 E HA 0.638 4.996 4.350 0.014 0.000 0.262 70 E C 0.827 177.707 176.600 0.466 0.000 1.088 70 E CA -0.089 56.455 56.400 0.240 0.000 0.899 70 E CB 0.740 30.497 29.700 0.094 0.000 1.044 70 E HN 0.499 nan 8.360 nan 0.000 0.420 71 H N 0.866 120.123 119.070 0.313 0.000 1.690 71 H HA 0.230 4.792 4.556 0.009 0.000 0.146 71 H C -1.020 174.522 175.328 0.358 0.000 1.057 71 H CA 0.227 56.466 56.048 0.318 0.000 1.041 71 H CB 0.241 30.078 29.762 0.125 0.000 0.775 71 H HN 0.447 nan 8.280 nan 0.000 0.305 72 D N 1.298 121.699 120.400 0.003 0.000 2.441 72 D HA 0.164 4.813 4.640 0.014 0.000 0.231 72 D C 0.976 177.210 176.300 -0.109 0.000 1.073 72 D CA -0.300 53.647 54.000 -0.089 0.000 0.850 72 D CB 0.981 41.770 40.800 -0.020 0.000 1.062 72 D HN 0.455 nan 8.370 nan 0.000 0.524 73 L N 2.460 123.594 121.223 -0.149 0.000 2.275 73 L HA -0.101 4.247 4.340 0.014 0.000 0.215 73 L C 2.065 178.789 176.870 -0.245 0.000 1.119 73 L CA 0.932 55.611 54.840 -0.267 0.000 0.790 73 L CB -0.419 41.452 42.059 -0.314 0.000 0.919 73 L HN 0.375 nan 8.230 nan 0.000 0.443 74 S N -2.063 113.536 115.700 -0.167 0.000 2.558 74 S HA 0.083 4.561 4.470 0.014 0.000 0.217 74 S C 0.612 175.116 174.600 -0.160 0.000 0.975 74 S CA -0.046 58.070 58.200 -0.140 0.000 0.912 74 S CB 0.133 63.286 63.200 -0.079 0.000 0.776 74 S HN 0.273 nan 8.310 nan 0.000 0.526 75 E N 1.068 121.146 120.200 -0.204 0.000 2.314 75 E HA 0.382 4.740 4.350 0.014 0.000 0.272 75 E C -1.270 175.172 176.600 -0.264 0.000 0.884 75 E CA -0.542 55.756 56.400 -0.169 0.000 0.753 75 E CB 1.395 31.061 29.700 -0.057 0.000 1.213 75 E HN 0.374 nan 8.360 nan 0.000 0.432 76 H N 1.425 120.484 119.070 -0.017 0.000 2.463 76 H HA 0.399 4.949 4.556 -0.009 0.000 0.332 76 H C -0.458 174.859 175.328 -0.019 0.000 1.127 76 H CA -0.331 55.704 56.048 -0.021 0.000 1.238 76 H CB 1.595 31.341 29.762 -0.028 0.000 1.478 76 H HN 0.541 nan 8.280 nan 0.000 0.499 77 D N -0.611 119.848 120.400 0.099 0.000 2.610 77 D HA 0.164 4.812 4.640 0.014 0.000 0.271 77 D C 1.044 177.349 176.300 0.009 0.000 1.174 77 D CA -0.849 53.169 54.000 0.030 0.000 0.949 77 D CB 0.231 41.023 40.800 -0.013 0.000 1.430 77 D HN 0.501 nan 8.370 nan 0.000 0.467 78 G N -0.903 107.883 108.800 -0.024 0.000 2.882 78 G HA2 -0.047 3.921 3.960 0.014 0.000 0.206 78 G HA3 -0.047 3.921 3.960 0.014 0.000 0.206 78 G C 0.140 175.010 174.900 -0.050 0.000 1.155 78 G CA 0.175 45.257 45.100 -0.030 0.000 0.800 78 G HN 0.421 nan 8.290 nan 0.000 0.524 79 D N 0.032 120.383 120.400 -0.082 0.000 2.392 79 D HA 0.071 4.720 4.640 0.014 0.000 0.206 79 D C 0.816 177.107 176.300 -0.015 0.000 1.046 79 D CA 0.086 54.023 54.000 -0.105 0.000 0.865 79 D CB 0.411 41.019 40.800 -0.320 0.000 0.969 79 D HN 0.402 nan 8.370 nan 0.000 0.509 80 E N 1.152 121.359 120.200 0.012 0.000 2.316 80 E HA 0.249 4.608 4.350 0.014 0.000 0.275 80 E C -0.073 176.549 176.600 0.035 0.000 1.029 80 E CA 0.151 56.578 56.400 0.045 0.000 0.871 80 E CB 0.848 30.597 29.700 0.081 0.000 1.022 80 E HN 0.066 nan 8.360 nan 0.000 0.418 81 Q N 1.580 121.405 119.800 0.042 0.000 2.321 81 Q HA 0.379 4.728 4.340 0.014 0.000 0.270 81 Q C -1.194 174.825 176.000 0.032 0.000 1.032 81 Q CA -0.556 55.266 55.803 0.032 0.000 0.784 81 Q CB 2.289 31.050 28.738 0.038 0.000 1.264 81 Q HN 0.357 nan 8.270 nan 0.000 0.448 82 S N 2.300 118.012 115.700 0.019 0.000 2.472 82 S HA 0.631 5.109 4.470 0.014 0.000 0.303 82 S C -0.609 174.004 174.600 0.021 0.000 1.099 82 S CA -0.859 57.351 58.200 0.017 0.000 1.077 82 S CB 0.972 64.173 63.200 0.001 0.000 1.031 82 S HN 0.344 nan 8.310 nan 0.000 0.487 83 R N 1.621 122.138 120.500 0.028 0.000 2.744 83 R HA 0.434 4.782 4.340 0.014 0.000 0.279 83 R C -0.615 175.709 176.300 0.039 0.000 0.977 83 R CA -0.787 55.335 56.100 0.037 0.000 0.906 83 R CB 1.414 31.734 30.300 0.033 0.000 1.197 83 R HN 0.605 nan 8.270 nan 0.000 0.463 84 R N 0.648 121.179 120.500 0.052 0.000 2.490 84 R HA 0.272 4.621 4.340 0.014 0.000 0.280 84 R C -0.118 176.204 176.300 0.037 0.000 1.077 84 R CA -0.516 55.600 56.100 0.026 0.000 1.065 84 R CB 0.775 31.057 30.300 -0.030 0.000 1.003 84 R HN 0.176 nan 8.270 nan 0.000 0.470 85 V N 3.286 123.221 119.914 0.034 0.000 2.427 85 V HA 0.064 4.193 4.120 0.014 0.000 0.268 85 V C 1.033 177.141 176.094 0.024 0.000 1.046 85 V CA 0.375 62.697 62.300 0.037 0.000 0.970 85 V CB 0.904 32.776 31.823 0.081 0.000 1.001 85 V HN 1.001 nan 8.190 nan 0.000 0.476 86 A N 4.413 127.231 122.820 -0.004 0.000 1.984 86 A HA 0.142 4.470 4.320 0.014 0.000 0.214 86 A C 0.897 178.473 177.584 -0.013 0.000 1.173 86 A CA 0.585 52.617 52.037 -0.008 0.000 0.673 86 A CB 0.168 19.173 19.000 0.009 0.000 0.830 86 A HN 0.722 nan 8.150 nan 0.000 0.453 87 Q N -1.109 118.671 119.800 -0.033 0.000 2.377 87 Q HA 0.566 4.915 4.340 0.014 0.000 0.279 87 Q C -2.245 173.747 176.000 -0.012 0.000 1.049 87 Q CA -0.462 55.330 55.803 -0.019 0.000 0.825 87 Q CB 2.591 31.317 28.738 -0.019 0.000 1.401 87 Q HN 0.054 nan 8.270 nan 0.000 0.404 88 V N 4.850 124.742 119.914 -0.037 0.000 2.409 88 V HA 0.468 4.596 4.120 0.014 0.000 0.290 88 V C -0.695 175.347 176.094 -0.086 0.000 1.017 88 V CA -0.429 61.791 62.300 -0.134 0.000 0.841 88 V CB 1.459 33.114 31.823 -0.280 0.000 1.003 88 V HN 0.657 nan 8.190 nan 0.000 0.426 89 I N 6.246 126.813 120.570 -0.005 0.000 2.339 89 I HA 0.543 4.722 4.170 0.014 0.000 0.290 89 I C -0.429 175.795 176.117 0.179 0.000 0.994 89 I CA -0.239 61.093 61.300 0.053 0.000 1.191 89 I CB 1.502 39.503 38.000 0.002 0.000 1.343 89 I HN 0.404 nan 8.210 nan 0.000 0.458 90 I N 7.399 128.096 120.570 0.211 0.000 2.689 90 I HA 0.417 4.595 4.170 0.014 0.000 0.299 90 I C -2.463 173.844 176.117 0.317 0.000 1.059 90 I CA -2.347 59.082 61.300 0.216 0.000 1.055 90 I CB 2.694 40.741 38.000 0.078 0.000 1.243 90 I HN 0.230 nan 8.210 nan 0.000 0.425 91 P HA 0.047 nan 4.420 nan 0.000 0.271 91 P C 0.472 177.820 177.300 0.080 0.000 1.216 91 P CA -0.146 62.944 63.100 -0.017 0.000 0.771 91 P CB 0.687 32.042 31.700 -0.575 0.000 0.864 92 S N 0.988 116.765 115.700 0.130 0.000 2.469 92 S HA -0.154 4.325 4.470 0.014 0.000 0.238 92 S C 1.531 176.155 174.600 0.039 0.000 0.998 92 S CA 1.649 59.906 58.200 0.096 0.000 0.957 92 S CB -1.549 61.707 63.200 0.094 0.000 0.764 92 S HN 0.560 nan 8.310 nan 0.000 0.514 93 T N -1.853 112.674 114.554 -0.045 0.000 2.995 93 T HA 0.001 4.360 4.350 0.014 0.000 0.269 93 T C 0.591 175.278 174.700 -0.023 0.000 1.091 93 T CA 0.160 62.194 62.100 -0.110 0.000 1.128 93 T CB -0.857 67.790 68.868 -0.368 0.000 0.891 93 T HN 0.516 nan 8.240 nan 0.000 0.492 94 Y N 2.228 122.472 120.300 -0.092 0.000 2.497 94 Y HA 0.411 4.970 4.550 0.015 0.000 0.334 94 Y C -0.625 175.288 175.900 0.022 0.000 1.199 94 Y CA -1.106 56.993 58.100 -0.001 0.000 1.425 94 Y CB 0.586 39.043 38.460 -0.004 0.000 1.291 94 Y HN -0.069 nan 8.280 nan 0.000 0.562 95 V N 9.027 128.448 119.914 -0.822 0.000 2.378 95 V HA 0.315 4.444 4.120 0.014 0.000 0.288 95 V C -2.248 173.274 176.094 -0.953 0.000 1.016 95 V CA -2.204 59.717 62.300 -0.632 0.000 0.840 95 V CB 1.384 33.016 31.823 -0.318 0.000 0.994 95 V HN 0.747 nan 8.190 nan 0.000 0.431 96 P HA 0.233 nan 4.420 nan 0.000 0.265 96 P C 1.012 178.229 177.300 -0.139 0.000 1.193 96 P CA 1.452 64.447 63.100 -0.175 0.000 0.765 96 P CB 0.729 32.471 31.700 0.070 0.000 0.823 97 G N 1.188 109.963 108.800 -0.042 0.000 2.217 97 G HA2 -0.209 3.760 3.960 0.014 0.000 0.246 97 G HA3 -0.209 3.760 3.960 0.014 0.000 0.246 97 G C 0.413 175.237 174.900 -0.128 0.000 0.990 97 G CA 0.419 45.480 45.100 -0.064 0.000 0.627 97 G HN 0.815 nan 8.290 nan 0.000 0.522 98 T N -3.201 111.239 114.554 -0.190 0.000 2.870 98 T HA 0.700 5.059 4.350 0.014 0.000 0.277 98 T C 1.420 176.025 174.700 -0.158 0.000 1.000 98 T CA 1.103 63.072 62.100 -0.218 0.000 0.982 98 T CB 1.537 70.264 68.868 -0.234 0.000 1.249 98 T HN 0.782 nan 8.240 nan 0.000 0.589 99 T N -2.299 112.114 114.554 -0.235 0.000 3.018 99 T HA 0.237 4.596 4.350 0.014 0.000 0.246 99 T C 0.819 175.528 174.700 0.015 0.000 1.026 99 T CA -0.183 61.781 62.100 -0.227 0.000 1.081 99 T CB -0.493 67.882 68.868 -0.822 0.000 0.970 99 T HN 0.521 nan 8.240 nan 0.000 0.475 100 N N 1.932 120.626 118.700 -0.010 0.000 2.492 100 N HA 0.045 4.794 4.740 0.014 0.000 0.260 100 N C -0.233 175.333 175.510 0.092 0.000 1.215 100 N CA 0.396 53.438 53.050 -0.015 0.000 0.923 100 N CB -0.411 38.018 38.487 -0.097 0.000 1.092 100 N HN 0.338 nan 8.380 nan 0.000 0.448 101 H N -0.215 118.876 119.070 0.036 0.000 2.819 101 H HA -0.189 4.375 4.556 0.014 0.000 0.315 101 H C -0.806 174.433 175.328 -0.148 0.000 1.242 101 H CA 0.478 56.436 56.048 -0.150 0.000 1.157 101 H CB -1.281 28.325 29.762 -0.260 0.000 1.451 101 H HN 0.570 nan 8.280 nan 0.000 0.430 102 D N 1.190 121.588 120.400 -0.002 0.000 2.551 102 D HA 0.406 5.055 4.640 0.014 0.000 0.223 102 D C 0.335 176.530 176.300 -0.174 0.000 1.144 102 D CA 0.015 53.982 54.000 -0.056 0.000 1.025 102 D CB -0.383 40.505 40.800 0.147 0.000 1.085 102 D HN 0.520 nan 8.370 nan 0.000 0.506 103 I N 0.521 120.896 120.570 -0.324 0.000 2.827 103 I HA 0.656 4.835 4.170 0.014 0.000 0.298 103 I C -1.895 174.135 176.117 -0.144 0.000 1.235 103 I CA -0.716 60.420 61.300 -0.273 0.000 1.021 103 I CB 1.885 39.545 38.000 -0.567 0.000 1.259 103 I HN 0.190 nan 8.210 nan 0.000 0.427 104 A N 6.287 129.125 122.820 0.031 0.000 2.486 104 A HA 0.753 5.082 4.320 0.014 0.000 0.300 104 A C -2.187 175.500 177.584 0.171 0.000 1.048 104 A CA -0.463 51.636 52.037 0.104 0.000 0.696 104 A CB 1.812 20.856 19.000 0.073 0.000 1.278 104 A HN 0.616 nan 8.150 nan 0.000 0.405 105 L N 3.111 124.446 121.223 0.188 0.000 2.319 105 L HA 0.681 5.030 4.340 0.014 0.000 0.281 105 L C -1.228 175.799 176.870 0.262 0.000 1.005 105 L CA -0.300 54.673 54.840 0.221 0.000 0.828 105 L CB 0.939 43.057 42.059 0.099 0.000 1.227 105 L HN 0.595 nan 8.230 nan 0.000 0.415 106 L N 4.873 126.268 121.223 0.287 0.000 2.307 106 L HA 0.608 4.956 4.340 0.014 0.000 0.284 106 L C 0.040 176.956 176.870 0.076 0.000 1.023 106 L CA -0.771 54.169 54.840 0.168 0.000 0.810 106 L CB 1.502 43.628 42.059 0.111 0.000 1.231 106 L HN 0.624 nan 8.230 nan 0.000 0.423 107 R N 3.494 123.853 120.500 -0.236 0.000 2.265 107 R HA 0.559 4.908 4.340 0.014 0.000 0.319 107 R C -0.967 175.106 176.300 -0.379 0.000 1.006 107 R CA -0.584 55.037 56.100 -0.798 0.000 0.880 107 R CB 0.938 30.675 30.300 -0.940 0.000 1.077 107 R HN 0.634 nan 8.270 nan 0.000 0.454 108 L N 3.554 124.564 121.223 -0.355 0.000 2.375 108 L HA 0.157 4.505 4.340 0.014 0.000 0.271 108 L C 1.440 178.238 176.870 -0.120 0.000 1.107 108 L CA -0.518 54.233 54.840 -0.148 0.000 0.806 108 L CB 1.110 43.112 42.059 -0.094 0.000 1.146 108 L HN 0.777 nan 8.230 nan 0.000 0.447 109 H N 1.104 120.102 119.070 -0.121 0.000 2.352 109 H HA -0.033 4.532 4.556 0.013 0.000 0.299 109 H C 0.072 175.348 175.328 -0.088 0.000 1.097 109 H CA 1.576 57.567 56.048 -0.096 0.000 1.311 109 H CB 0.476 30.203 29.762 -0.057 0.000 1.377 109 H HN 0.428 nan 8.280 nan 0.000 0.504 110 Q N 0.432 120.144 119.800 -0.147 0.000 2.423 110 Q HA 0.326 4.674 4.340 0.014 0.000 0.278 110 Q C -2.600 173.342 176.000 -0.096 0.000 1.097 110 Q CA -2.294 53.399 55.803 -0.183 0.000 0.809 110 Q CB 2.406 31.062 28.738 -0.136 0.000 1.391 110 Q HN 0.256 nan 8.270 nan 0.000 0.428 111 P HA 0.081 nan 4.420 nan 0.000 0.274 111 P C -0.005 177.288 177.300 -0.012 0.000 1.231 111 P CA -0.265 62.809 63.100 -0.043 0.000 0.790 111 P CB 0.787 32.468 31.700 -0.031 0.000 0.951 112 V N 0.816 120.737 119.914 0.012 0.000 3.083 112 V HA 0.316 4.445 4.120 0.014 0.000 0.306 112 V C 0.176 176.289 176.094 0.033 0.000 1.077 112 V CA -0.560 61.757 62.300 0.029 0.000 1.073 112 V CB 0.699 32.553 31.823 0.051 0.000 1.081 112 V HN 0.250 nan 8.190 nan 0.000 0.474 113 V N 3.485 123.420 119.914 0.035 0.000 2.407 113 V HA 0.320 4.449 4.120 0.014 0.000 0.278 113 V C 0.078 176.201 176.094 0.048 0.000 1.037 113 V CA -0.576 61.745 62.300 0.035 0.000 0.900 113 V CB 0.933 32.773 31.823 0.028 0.000 0.983 113 V HN 0.697 nan 8.190 nan 0.000 0.459 114 L N 5.869 127.123 121.223 0.051 0.000 2.410 114 L HA 0.510 4.859 4.340 0.014 0.000 0.273 114 L C 0.685 177.584 176.870 0.049 0.000 1.152 114 L CA 0.995 55.870 54.840 0.058 0.000 0.855 114 L CB 0.878 42.974 42.059 0.062 0.000 1.129 114 L HN 1.042 nan 8.230 nan 0.000 0.463 115 T N -1.796 112.789 114.554 0.051 0.000 2.778 115 T HA 0.336 4.695 4.350 0.014 0.000 0.293 115 T C 0.504 175.214 174.700 0.016 0.000 1.144 115 T CA -0.701 61.429 62.100 0.050 0.000 1.010 115 T CB 0.857 69.776 68.868 0.086 0.000 1.325 115 T HN 0.327 nan 8.240 nan 0.000 0.515 116 D N -0.299 120.096 120.400 -0.009 0.000 2.265 116 D HA -0.050 4.599 4.640 0.014 0.000 0.208 116 D C 1.381 177.479 176.300 -0.338 0.000 0.977 116 D CA 1.260 55.165 54.000 -0.158 0.000 0.871 116 D CB -0.079 40.601 40.800 -0.200 0.000 0.925 116 D HN 0.595 nan 8.370 nan 0.000 0.485 117 H N -1.444 117.595 119.070 -0.053 0.000 2.705 117 H HA 0.261 4.830 4.556 0.020 0.000 0.269 117 H C -0.145 175.145 175.328 -0.063 0.000 0.998 117 H CA 0.161 56.165 56.048 -0.072 0.000 1.193 117 H CB 1.550 31.284 29.762 -0.047 0.000 1.485 117 H HN -0.111 nan 8.280 nan 0.000 0.521 118 V N 2.245 122.188 119.914 0.049 0.000 2.419 118 V HA 0.279 4.408 4.120 0.014 0.000 0.287 118 V C -0.462 175.666 176.094 0.056 0.000 1.017 118 V CA -0.603 61.730 62.300 0.055 0.000 0.844 118 V CB 2.112 33.984 31.823 0.081 0.000 1.011 118 V HN -0.106 nan 8.190 nan 0.000 0.429 119 V N 6.841 126.797 119.914 0.071 0.000 2.760 119 V HA 0.563 4.692 4.120 0.014 0.000 0.309 119 V C -2.451 173.840 176.094 0.328 0.000 1.077 119 V CA -1.752 60.642 62.300 0.156 0.000 0.910 119 V CB 3.215 35.110 31.823 0.119 0.000 1.008 119 V HN 0.626 nan 8.190 nan 0.000 0.424 120 P HA 0.304 nan 4.420 nan 0.000 0.277 120 P C -0.910 176.552 177.300 0.269 0.000 1.240 120 P CA -0.413 62.862 63.100 0.292 0.000 0.798 120 P CB 1.606 33.417 31.700 0.186 0.000 0.979 121 L N 3.367 124.625 121.223 0.059 0.000 2.350 121 L HA 0.263 4.612 4.340 0.014 0.000 0.275 121 L C -0.401 176.368 176.870 -0.168 0.000 1.099 121 L CA -0.364 54.209 54.840 -0.446 0.000 0.808 121 L CB 0.389 41.988 42.059 -0.766 0.000 1.149 121 L HN 0.425 nan 8.230 nan 0.000 0.442 122 C N 5.369 124.550 119.300 -0.198 0.000 2.627 122 C HA 0.255 4.724 4.460 0.014 0.000 0.404 122 C C 0.345 175.415 174.990 0.133 0.000 1.340 122 C CA -0.836 58.163 59.018 -0.031 0.000 1.758 122 C CB -0.755 26.902 27.740 -0.137 0.000 2.501 122 C HN 0.654 nan 8.230 nan 0.000 0.588 123 L N 8.467 129.780 121.223 0.151 0.000 2.313 123 L HA 0.438 4.787 4.340 0.014 0.000 0.282 123 L C -1.532 175.487 176.870 0.248 0.000 1.092 123 L CA -0.890 54.060 54.840 0.185 0.000 0.831 123 L CB 0.320 42.462 42.059 0.138 0.000 1.159 123 L HN 0.522 nan 8.230 nan 0.000 0.442 124 P HA 0.230 nan 4.420 nan 0.000 0.280 124 P C -0.955 176.459 177.300 0.190 0.000 1.272 124 P CA -0.669 62.606 63.100 0.292 0.000 0.819 124 P CB 0.888 32.749 31.700 0.269 0.000 1.122 125 E N 0.165 120.465 120.200 0.166 0.000 2.383 125 E HA 0.029 4.388 4.350 0.014 0.000 0.264 125 E C 1.396 178.068 176.600 0.120 0.000 1.050 125 E CA -0.200 56.269 56.400 0.116 0.000 0.896 125 E CB 0.827 30.571 29.700 0.074 0.000 0.982 125 E HN 0.389 nan 8.360 nan 0.000 0.424 126 R N 1.247 121.796 120.500 0.083 0.000 2.080 126 R HA -0.194 4.154 4.340 0.014 0.000 0.236 126 R C 2.258 178.566 176.300 0.013 0.000 1.137 126 R CA 2.522 58.653 56.100 0.051 0.000 0.943 126 R CB -0.499 29.830 30.300 0.049 0.000 0.846 126 R HN 0.759 nan 8.270 nan 0.000 0.431 127 T N -1.087 113.481 114.554 0.023 0.000 2.746 127 T HA -0.183 4.176 4.350 0.014 0.000 0.267 127 T C 0.923 175.617 174.700 -0.010 0.000 1.039 127 T CA 0.574 62.673 62.100 -0.002 0.000 1.142 127 T CB -0.620 68.252 68.868 0.006 0.000 0.866 127 T HN 0.228 nan 8.240 nan 0.000 0.444 128 F N 3.397 123.266 119.950 -0.135 0.000 2.602 128 F HA 0.420 4.955 4.527 0.014 0.000 0.367 128 F C -0.064 175.577 175.800 -0.265 0.000 1.126 128 F CA -0.459 57.416 58.000 -0.209 0.000 1.321 128 F CB 0.099 38.964 39.000 -0.225 0.000 1.094 128 F HN 0.204 nan 8.300 nan 0.000 0.594 135 F N 1.247 121.194 119.950 -0.004 0.000 2.397 135 F HA 0.744 5.279 4.527 0.014 0.000 0.331 135 F C 0.028 175.829 175.800 0.001 0.000 1.090 135 F CA -0.113 57.894 58.000 0.012 0.000 1.065 135 F CB 2.198 41.230 39.000 0.053 0.000 1.184 135 F HN -0.032 nan 8.300 nan 0.000 0.499 136 S N 1.804 117.584 115.700 0.133 0.000 2.579 136 S HA 0.669 5.147 4.470 0.014 0.000 0.272 136 S C -1.187 173.405 174.600 -0.013 0.000 1.141 136 S CA -0.835 57.347 58.200 -0.030 0.000 0.843 136 S CB 1.717 64.616 63.200 -0.503 0.000 1.122 136 S HN 0.379 nan 8.310 nan 0.000 0.468 137 L N 2.160 123.418 121.223 0.058 0.000 2.309 137 L HA 0.774 5.122 4.340 0.014 0.000 0.282 137 L C -0.499 176.374 176.870 0.005 0.000 1.036 137 L CA -0.980 53.904 54.840 0.073 0.000 0.806 137 L CB 1.440 43.567 42.059 0.113 0.000 1.220 137 L HN 0.508 nan 8.230 nan 0.000 0.429 138 V N -0.204 119.745 119.914 0.058 0.000 2.680 138 V HA 0.929 5.058 4.120 0.014 0.000 0.309 138 V C -0.210 175.940 176.094 0.093 0.000 1.052 138 V CA -0.399 61.975 62.300 0.124 0.000 0.908 138 V CB 1.597 33.558 31.823 0.230 0.000 1.001 138 V HN 0.875 nan 8.190 nan 0.000 0.431 139 S N 1.576 117.324 115.700 0.079 0.000 2.638 139 S HA 1.069 5.547 4.470 0.014 0.000 0.274 139 S C -0.134 174.434 174.600 -0.054 0.000 1.157 139 S CA -0.225 57.960 58.200 -0.025 0.000 0.826 139 S CB 1.617 64.758 63.200 -0.099 0.000 1.139 139 S HN 2.487 nan 8.310 nan 0.000 0.474 140 G N -0.646 108.030 108.800 -0.206 0.000 2.320 140 G HA2 0.345 4.314 3.960 0.014 0.000 0.297 140 G HA3 0.345 4.314 3.960 0.014 0.000 0.297 140 G C -1.673 173.073 174.900 -0.255 0.000 1.344 140 G CA -0.814 44.172 45.100 -0.190 0.000 0.851 140 G HN 0.663 nan 8.290 nan 0.000 0.567 141 W N 1.548 122.853 121.300 0.009 0.000 2.937 141 W HA 0.448 5.117 4.660 0.014 0.000 0.435 141 W C 0.916 177.430 176.519 -0.007 0.000 0.912 141 W CA -0.141 57.196 57.345 -0.014 0.000 2.209 141 W CB 0.864 30.305 29.460 -0.031 0.000 1.144 141 W HN 0.820 nan 8.180 nan 0.000 0.762 142 G N 0.990 109.892 108.800 0.170 0.000 2.508 142 G HA2 0.211 4.179 3.960 0.014 0.000 0.278 142 G HA3 0.211 4.179 3.960 0.014 0.000 0.278 142 G C -0.259 174.691 174.900 0.082 0.000 1.389 142 G CA -0.403 44.768 45.100 0.118 0.000 1.050 142 G HN -0.026 nan 8.290 nan 0.000 0.522 143 Q N -0.847 118.990 119.800 0.062 0.000 2.315 143 Q HA 0.154 4.503 4.340 0.014 0.000 0.289 143 Q C 1.212 177.235 176.000 0.039 0.000 1.044 143 Q CA 0.262 56.091 55.803 0.044 0.000 0.920 143 Q CB 0.882 29.641 28.738 0.035 0.000 1.214 143 Q HN 0.383 nan 8.270 nan 0.000 0.392 144 L N 1.757 122.998 121.223 0.030 0.000 2.509 144 L HA 0.203 4.552 4.340 0.014 0.000 0.222 144 L C 0.024 176.905 176.870 0.019 0.000 1.123 144 L CA 0.326 55.179 54.840 0.023 0.000 0.856 144 L CB 0.151 42.220 42.059 0.017 0.000 0.985 144 L HN 0.446 nan 8.230 nan 0.000 0.456 145 L N -0.992 120.243 121.223 0.020 0.000 2.505 145 L HA 0.251 4.599 4.340 0.014 0.000 0.259 145 L C -0.998 175.882 176.870 0.017 0.000 0.952 145 L CA -0.942 53.907 54.840 0.016 0.000 0.840 145 L CB 2.495 44.561 42.059 0.011 0.000 1.358 145 L HN -0.232 nan 8.230 nan 0.000 0.409 146 D N 3.916 124.324 120.400 0.015 0.000 2.581 146 D HA 0.097 4.746 4.640 0.014 0.000 0.238 146 D C 0.310 176.615 176.300 0.009 0.000 1.145 146 D CA 1.001 55.008 54.000 0.012 0.000 0.866 146 D CB 0.383 41.188 40.800 0.007 0.000 1.151 146 D HN 0.459 nan 8.370 nan 0.000 0.500 150 A N -0.342 122.485 122.820 0.012 0.000 2.366 150 A HA 0.703 5.031 4.320 0.014 0.000 0.249 150 A C 1.083 178.680 177.584 0.023 0.000 1.084 150 A CA 0.872 52.917 52.037 0.013 0.000 0.794 150 A CB -0.117 18.889 19.000 0.009 0.000 1.034 150 A HN 1.941 nan 8.150 nan 0.000 0.491 151 T N -0.873 113.698 114.554 0.029 0.000 2.847 151 T HA 0.645 5.003 4.350 0.014 0.000 0.279 151 T C 0.257 174.993 174.700 0.060 0.000 0.984 151 T CA -0.109 62.022 62.100 0.051 0.000 0.988 151 T CB 1.076 69.980 68.868 0.060 0.000 1.040 151 T HN 1.431 nan 8.240 nan 0.000 0.528 152 A N 0.813 123.692 122.820 0.098 0.000 2.354 152 A HA 0.604 4.933 4.320 0.014 0.000 0.269 152 A C 1.110 178.792 177.584 0.164 0.000 1.109 152 A CA -0.864 51.236 52.037 0.105 0.000 0.800 152 A CB -0.023 19.025 19.000 0.080 0.000 1.045 152 A HN 0.938 nan 8.150 nan 0.000 0.489 153 L N 0.436 121.718 121.223 0.098 0.000 2.298 153 L HA 0.122 4.470 4.340 0.014 0.000 0.209 153 L C 0.792 177.733 176.870 0.118 0.000 1.084 153 L CA 0.792 55.676 54.840 0.074 0.000 0.816 153 L CB -0.007 42.054 42.059 0.003 0.000 0.967 153 L HN 0.719 nan 8.230 nan 0.000 0.460 154 E N 0.894 121.116 120.200 0.037 0.000 2.179 154 E HA 0.246 4.605 4.350 0.014 0.000 0.275 154 E C -0.947 175.532 176.600 -0.202 0.000 0.945 154 E CA -0.983 55.327 56.400 -0.150 0.000 0.792 154 E CB 2.439 32.007 29.700 -0.221 0.000 1.125 154 E HN -0.125 nan 8.360 nan 0.000 0.397 155 L N 3.862 124.826 121.223 -0.431 0.000 2.601 155 L HA -0.020 4.329 4.340 0.014 0.000 0.277 155 L C -0.750 175.867 176.870 -0.422 0.000 1.219 155 L CA 1.038 55.370 54.840 -0.847 0.000 0.915 155 L CB 0.024 41.628 42.059 -0.760 0.000 1.160 155 L HN 0.511 nan 8.230 nan 0.000 0.494 156 M N 5.676 125.038 119.600 -0.397 0.000 2.578 156 M HA 0.540 5.028 4.480 0.014 0.000 0.321 156 M C -0.654 175.550 176.300 -0.160 0.000 1.182 156 M CA -0.600 54.584 55.300 -0.193 0.000 0.965 156 M CB 1.541 34.072 32.600 -0.115 0.000 1.694 156 M HN 0.456 nan 8.290 nan 0.000 0.461 157 V N 3.257 123.120 119.914 -0.085 0.000 2.971 157 V HA 0.806 4.934 4.120 0.014 0.000 0.309 157 V C -2.084 174.016 176.094 0.011 0.000 1.130 157 V CA -0.740 61.532 62.300 -0.047 0.000 0.964 157 V CB 2.894 34.672 31.823 -0.075 0.000 1.029 157 V HN 0.802 nan 8.190 nan 0.000 0.427 158 L N 4.480 125.737 121.223 0.057 0.000 2.445 158 L HA 0.681 5.030 4.340 0.014 0.000 0.262 158 L C -1.040 175.924 176.870 0.157 0.000 0.974 158 L CA -0.217 54.689 54.840 0.110 0.000 0.822 158 L CB 2.256 44.402 42.059 0.145 0.000 1.339 158 L HN 0.724 nan 8.230 nan 0.000 0.409 159 N N 2.443 121.265 118.700 0.203 0.000 2.422 159 N HA 0.621 5.369 4.740 0.014 0.000 0.266 159 N C -1.282 174.508 175.510 0.466 0.000 1.007 159 N CA -0.171 53.049 53.050 0.283 0.000 0.941 159 N CB 1.203 39.802 38.487 0.187 0.000 1.115 159 N HN 0.525 nan 8.380 nan 0.000 0.492 160 V N 1.967 122.111 119.914 0.384 0.000 2.735 160 V HA 0.806 4.935 4.120 0.014 0.000 0.310 160 V C -2.673 173.399 176.094 -0.038 0.000 1.061 160 V CA -2.217 60.211 62.300 0.214 0.000 0.913 160 V CB 2.168 34.075 31.823 0.141 0.000 1.005 160 V HN 0.528 nan 8.190 nan 0.000 0.428 161 P HA 0.434 nan 4.420 nan 0.000 0.288 161 P C -0.963 176.119 177.300 -0.362 0.000 1.267 161 P CA -0.502 62.156 63.100 -0.737 0.000 0.815 161 P CB 1.670 32.842 31.700 -0.879 0.000 0.989 162 R N 2.502 122.820 120.500 -0.303 0.000 2.457 162 R HA 0.564 4.912 4.340 0.014 0.000 0.284 162 R C -0.883 175.271 176.300 -0.244 0.000 1.024 162 R CA -0.565 55.422 56.100 -0.188 0.000 1.025 162 R CB 0.345 30.521 30.300 -0.206 0.000 1.063 162 R HN 0.347 nan 8.270 nan 0.000 0.493 163 L N 3.304 124.390 121.223 -0.228 0.000 2.354 163 L HA 0.463 4.811 4.340 0.014 0.000 0.264 163 L C -0.064 176.689 176.870 -0.195 0.000 1.008 163 L CA -0.523 54.156 54.840 -0.268 0.000 0.819 163 L CB 1.944 43.738 42.059 -0.441 0.000 1.339 163 L HN 0.653 nan 8.230 nan 0.000 0.420 164 M N 0.676 120.170 119.600 -0.178 0.000 2.242 164 M HA 0.132 4.621 4.480 0.014 0.000 0.344 164 M C 1.166 177.391 176.300 -0.124 0.000 1.140 164 M CA -0.106 55.112 55.300 -0.137 0.000 1.160 164 M CB 1.120 33.647 32.600 -0.122 0.000 1.491 164 M HN 0.733 nan 8.290 nan 0.000 0.459 165 T N 0.415 114.918 114.554 -0.085 0.000 2.759 165 T HA -0.221 4.137 4.350 0.014 0.000 0.269 165 T C 1.581 176.242 174.700 -0.065 0.000 1.042 165 T CA 1.556 63.616 62.100 -0.066 0.000 1.140 165 T CB -0.173 68.677 68.868 -0.031 0.000 0.864 165 T HN 0.694 nan 8.240 nan 0.000 0.455 166 Q N 0.612 120.374 119.800 -0.063 0.000 2.096 166 Q HA -0.194 4.155 4.340 0.014 0.000 0.204 166 Q C 1.754 177.719 176.000 -0.059 0.000 0.982 166 Q CA 1.681 57.454 55.803 -0.050 0.000 0.850 166 Q CB -0.076 28.633 28.738 -0.047 0.000 0.901 166 Q HN 0.437 nan 8.270 nan 0.000 0.422 167 D N -0.123 120.224 120.400 -0.089 0.000 2.144 167 D HA -0.149 4.500 4.640 0.014 0.000 0.200 167 D C 1.980 178.201 176.300 -0.133 0.000 0.978 167 D CA 0.990 54.928 54.000 -0.104 0.000 0.833 167 D CB -0.486 40.231 40.800 -0.138 0.000 0.961 167 D HN 0.344 nan 8.370 nan 0.000 0.470 168 c N 0.950 119.435 118.600 -0.191 0.000 2.436 168 c HA -0.046 4.532 4.570 0.014 0.000 0.277 168 c C 1.317 175.384 174.090 -0.039 0.000 1.241 168 c CA -0.123 56.068 56.329 -0.230 0.000 1.721 168 c CB -1.042 41.327 42.510 -0.234 0.000 2.043 168 c HN 0.158 nan 8.230 nan 0.000 0.472 169 L N 2.539 123.751 121.223 -0.019 0.000 2.525 169 L HA 0.197 4.546 4.340 0.014 0.000 0.278 169 L C -1.024 175.861 176.870 0.025 0.000 1.218 169 L CA -0.919 53.934 54.840 0.022 0.000 0.878 169 L CB -0.652 41.417 42.059 0.017 0.000 1.127 169 L HN 0.396 nan 8.230 nan 0.000 0.492 176 I N 2.189 122.891 120.570 0.221 0.000 2.281 176 I HA 0.169 4.348 4.170 0.014 0.000 0.293 176 I C 1.058 177.253 176.117 0.130 0.000 1.085 176 I CA -0.211 61.233 61.300 0.240 0.000 1.257 176 I CB 0.215 38.308 38.000 0.155 0.000 1.430 176 I HN 0.574 nan 8.210 nan 0.000 0.489 177 T N 1.081 115.714 114.554 0.132 0.000 2.771 177 T HA 0.192 4.550 4.350 0.014 0.000 0.290 177 T C 1.005 175.697 174.700 -0.013 0.000 1.005 177 T CA -0.554 61.586 62.100 0.067 0.000 0.944 177 T CB 0.785 69.724 68.868 0.118 0.000 1.147 177 T HN 0.605 nan 8.240 nan 0.000 0.534 178 E N -0.575 119.527 120.200 -0.163 0.000 2.409 178 E HA -0.028 4.330 4.350 0.014 0.000 0.198 178 E C 0.449 176.792 176.600 -0.429 0.000 1.024 178 E CA 0.779 56.983 56.400 -0.327 0.000 0.861 178 E CB -0.502 28.909 29.700 -0.482 0.000 0.788 178 E HN 0.713 nan 8.360 nan 0.000 0.521 179 Y N 0.283 120.580 120.300 -0.005 0.000 2.493 179 Y HA 0.318 4.877 4.550 0.014 0.000 0.275 179 Y C 0.413 176.373 175.900 0.102 0.000 1.183 179 Y CA -0.030 58.080 58.100 0.016 0.000 1.258 179 Y CB -0.124 38.272 38.460 -0.106 0.000 1.108 179 Y HN -0.034 nan 8.280 nan 0.000 0.521 180 M N -0.521 119.178 119.600 0.164 0.000 2.716 180 M HA 0.569 5.057 4.480 0.014 0.000 0.278 180 M C -1.503 174.881 176.300 0.140 0.000 1.281 180 M CA -1.052 54.316 55.300 0.113 0.000 0.814 180 M CB 3.147 35.818 32.600 0.118 0.000 1.719 180 M HN -0.046 nan 8.290 nan 0.000 0.457 181 F N -1.490 118.448 119.950 -0.021 0.000 2.703 181 F HA 0.766 5.302 4.527 0.014 0.000 0.308 181 F C -1.790 173.972 175.800 -0.064 0.000 1.126 181 F CA -1.380 56.574 58.000 -0.076 0.000 0.959 181 F CB 0.593 39.523 39.000 -0.116 0.000 1.297 181 F HN 0.584 nan 8.300 nan 0.000 0.441 182 c N 2.274 120.929 118.600 0.092 0.000 2.364 182 c HA 0.961 5.539 4.570 0.014 0.000 0.356 182 c C 0.136 174.305 174.090 0.132 0.000 1.201 182 c CA 0.001 56.328 56.329 -0.003 0.000 2.227 182 c CB 0.578 42.973 42.510 -0.191 0.000 2.387 182 c HN 1.141 nan 8.230 nan 0.000 0.546 183 A N 2.021 124.963 122.820 0.203 0.000 2.550 183 A HA 0.613 4.942 4.320 0.014 0.000 0.282 183 A C -1.382 176.366 177.584 0.274 0.000 1.071 183 A CA -0.433 51.704 52.037 0.166 0.000 0.838 183 A CB 0.147 19.241 19.000 0.157 0.000 1.361 183 A HN 0.772 nan 8.150 nan 0.000 0.408 184 Y N 1.390 121.813 120.300 0.205 0.000 2.308 184 Y HA 0.367 4.926 4.550 0.014 0.000 0.329 184 Y C 1.607 177.282 175.900 -0.375 0.000 1.111 184 Y CA 0.248 58.358 58.100 0.018 0.000 1.179 184 Y CB 1.614 40.107 38.460 0.054 0.000 1.201 184 Y HN 0.698 nan 8.280 nan 0.000 0.483 185 S N -1.113 114.293 115.700 -0.490 0.000 2.593 185 S HA -0.099 4.380 4.470 0.014 0.000 0.217 185 S C 0.758 175.235 174.600 -0.205 0.000 0.966 185 S CA 0.328 58.154 58.200 -0.623 0.000 0.914 185 S CB -0.287 62.479 63.200 -0.724 0.000 0.776 185 S HN 0.813 nan 8.310 nan 0.000 0.523 186 D N 1.506 121.871 120.400 -0.059 0.000 2.328 186 D HA 0.202 4.851 4.640 0.014 0.000 0.226 186 D C 1.082 177.373 176.300 -0.015 0.000 1.066 186 D CA 0.310 54.299 54.000 -0.018 0.000 0.861 186 D CB -0.828 39.984 40.800 0.019 0.000 0.912 186 D HN 0.443 nan 8.370 nan 0.000 0.521 187 G N 1.124 109.916 108.800 -0.014 0.000 2.368 187 G HA2 -0.308 3.661 3.960 0.014 0.000 0.290 187 G HA3 -0.308 3.661 3.960 0.014 0.000 0.290 187 G C -0.233 174.664 174.900 -0.005 0.000 1.098 187 G CA -0.136 44.963 45.100 -0.002 0.000 1.073 187 G HN 0.444 nan 8.290 nan 0.000 0.511 188 K N 0.364 120.758 120.400 -0.011 0.000 2.527 188 K HA 0.418 4.746 4.320 0.014 0.000 0.278 188 K C 0.241 176.972 176.600 0.219 0.000 0.981 188 K CA 0.649 56.977 56.287 0.069 0.000 1.009 188 K CB 0.551 33.041 32.500 -0.016 0.000 0.895 188 K HN 0.452 nan 8.250 nan 0.000 0.493 189 D N -0.241 120.274 120.400 0.190 0.000 2.926 189 D HA 0.041 4.690 4.640 0.014 0.000 0.272 189 D C -1.122 175.275 176.300 0.161 0.000 1.172 189 D CA -0.320 53.802 54.000 0.204 0.000 0.731 189 D CB 0.668 41.555 40.800 0.145 0.000 1.282 189 D HN 0.417 nan 8.370 nan 0.000 0.430 190 S N -0.077 115.727 115.700 0.174 0.000 2.686 190 S HA 0.802 5.281 4.470 0.014 0.000 0.270 190 S C 0.111 174.755 174.600 0.073 0.000 1.194 190 S CA -0.440 57.843 58.200 0.137 0.000 0.990 190 S CB 1.489 64.801 63.200 0.187 0.000 1.029 190 S HN 0.767 nan 8.310 nan 0.000 0.560 191 c N -0.802 117.835 118.600 0.062 0.000 3.335 191 c HA 0.540 5.118 4.570 0.014 0.000 0.356 191 c C 1.646 175.770 174.090 0.056 0.000 1.570 191 c CA -0.613 55.744 56.329 0.046 0.000 1.271 191 c CB 0.676 43.214 42.510 0.048 0.000 1.873 191 c HN 1.123 nan 8.230 nan 0.000 0.439 192 K N 0.732 121.165 120.400 0.054 0.000 2.034 192 K HA -0.140 4.188 4.320 0.014 0.000 0.214 192 K C 1.671 178.327 176.600 0.092 0.000 1.051 192 K CA 2.287 58.619 56.287 0.076 0.000 0.931 192 K CB -0.553 31.981 32.500 0.057 0.000 0.715 192 K HN 0.841 nan 8.250 nan 0.000 0.446 193 G N 0.747 109.592 108.800 0.076 0.000 2.625 193 G HA2 -0.188 3.780 3.960 0.014 0.000 0.214 193 G HA3 -0.188 3.780 3.960 0.014 0.000 0.214 193 G C 0.697 175.661 174.900 0.108 0.000 1.132 193 G CA 0.678 45.827 45.100 0.081 0.000 0.782 193 G HN 0.249 nan 8.290 nan 0.000 0.538 194 D N 0.334 120.797 120.400 0.107 0.000 2.350 194 D HA 0.069 4.718 4.640 0.014 0.000 0.213 194 D C 1.062 177.433 176.300 0.118 0.000 1.031 194 D CA 0.083 54.154 54.000 0.119 0.000 0.861 194 D CB 0.214 41.079 40.800 0.108 0.000 0.926 194 D HN 0.059 nan 8.370 nan 0.000 0.520 195 S N -0.190 115.574 115.700 0.108 0.000 2.599 195 S HA 0.223 4.701 4.470 0.014 0.000 0.303 195 S C 1.598 176.223 174.600 0.042 0.000 1.267 195 S CA 0.919 59.182 58.200 0.105 0.000 1.055 195 S CB 0.679 63.955 63.200 0.127 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.297 111.134 108.800 0.061 0.000 2.205 196 G HA2 -0.207 3.761 3.960 0.014 0.000 0.261 196 G HA3 -0.207 3.761 3.960 0.014 0.000 0.261 196 G C 0.441 175.426 174.900 0.141 0.000 0.980 196 G CA 0.043 45.188 45.100 0.074 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.533 197 G N 0.690 109.587 108.800 0.161 0.000 2.634 197 G HA2 0.593 4.562 3.960 0.014 0.000 0.255 197 G HA3 0.593 4.562 3.960 0.014 0.000 0.255 197 G C -1.690 173.345 174.900 0.224 0.000 1.205 197 G CA -0.244 44.970 45.100 0.189 0.000 0.884 197 G HN 0.347 nan 8.290 nan 0.000 0.549 198 P HA 0.112 nan 4.420 nan 0.000 0.277 198 P C -0.991 176.475 177.300 0.276 0.000 1.240 198 P CA -0.136 63.111 63.100 0.245 0.000 0.798 198 P CB 1.220 33.055 31.700 0.225 0.000 0.979 199 H N 1.576 120.752 119.070 0.176 0.000 2.792 199 H HA 0.550 5.114 4.556 0.014 0.000 0.298 199 H C -1.533 173.888 175.328 0.156 0.000 1.042 199 H CA -0.612 55.504 56.048 0.114 0.000 1.300 199 H CB 0.669 30.446 29.762 0.025 0.000 1.431 199 H HN 0.433 nan 8.280 nan 0.000 0.496 200 A N 4.296 127.169 122.820 0.088 0.000 2.304 200 A HA 0.515 4.843 4.320 0.014 0.000 0.323 200 A C -0.291 177.491 177.584 0.330 0.000 1.195 200 A CA -0.655 51.506 52.037 0.207 0.000 0.826 200 A CB 0.819 19.921 19.000 0.170 0.000 1.184 200 A HN 0.649 nan 8.150 nan 0.000 0.496 201 T N 2.289 117.047 114.554 0.341 0.000 2.758 201 T HA 0.320 4.679 4.350 0.014 0.000 0.285 201 T C -0.337 174.485 174.700 0.204 0.000 0.981 201 T CA -0.036 62.213 62.100 0.250 0.000 0.965 201 T CB 0.340 69.290 68.868 0.138 0.000 0.927 201 T HN 0.684 nan 8.240 nan 0.000 0.448 202 H N 2.750 121.608 119.070 -0.354 0.000 2.620 202 H HA 0.392 4.957 4.556 0.015 0.000 0.313 202 H C -1.479 173.719 175.328 -0.216 0.000 1.075 202 H CA -0.614 54.915 56.048 -0.866 0.000 1.397 202 H CB 0.515 29.323 29.762 -1.590 0.000 1.446 202 H HN 0.636 nan 8.280 nan 0.000 0.493 203 Y N 4.470 124.676 120.300 -0.157 0.000 2.362 203 Y HA 0.172 4.730 4.550 0.014 0.000 0.326 203 Y C -0.155 175.714 175.900 -0.053 0.000 1.083 203 Y CA -1.039 57.014 58.100 -0.078 0.000 1.073 203 Y CB 0.692 39.207 38.460 0.092 0.000 1.211 203 Y HN 0.841 nan 8.280 nan 0.000 0.433 204 R N 4.308 124.352 120.500 -0.759 0.000 3.301 204 R HA -0.238 4.110 4.340 0.014 0.000 0.249 204 R C 0.974 177.117 176.300 -0.261 0.000 0.964 204 R CA 1.304 57.087 56.100 -0.528 0.000 0.653 204 R CB -1.681 28.288 30.300 -0.552 0.000 1.043 204 R HN 1.482 nan 8.270 nan 0.000 0.454 205 G N -1.725 106.871 108.800 -0.340 0.000 2.176 205 G HA2 -0.310 3.658 3.960 0.014 0.000 0.253 205 G HA3 -0.310 3.658 3.960 0.014 0.000 0.253 205 G C 0.134 175.081 174.900 0.077 0.000 0.979 205 G CA 0.496 45.538 45.100 -0.097 0.000 0.641 205 G HN 0.422 nan 8.290 nan 0.000 0.530 206 T N -0.438 114.149 114.554 0.055 0.000 2.893 206 T HA 0.547 4.905 4.350 0.014 0.000 0.293 206 T C -0.954 173.701 174.700 -0.076 0.000 1.027 206 T CA -0.458 61.655 62.100 0.020 0.000 0.988 206 T CB 1.484 70.302 68.868 -0.084 0.000 1.043 206 T HN 0.307 nan 8.240 nan 0.000 0.461 207 W N 2.132 123.323 121.300 -0.183 0.000 2.417 207 W HA 0.649 5.319 4.660 0.018 0.000 0.317 207 W C -0.768 175.407 176.519 -0.573 0.000 1.121 207 W CA -0.458 56.748 57.345 -0.232 0.000 1.208 207 W CB 0.723 29.997 29.460 -0.309 0.000 1.253 207 W HN 0.580 nan 8.180 nan 0.000 0.533 208 Y N 1.899 122.291 120.300 0.153 0.000 2.570 208 Y HA 0.461 5.020 4.550 0.015 0.000 0.345 208 Y C -0.174 175.754 175.900 0.047 0.000 1.014 208 Y CA -1.439 56.709 58.100 0.080 0.000 1.063 208 Y CB 1.341 39.898 38.460 0.161 0.000 1.272 208 Y HN 0.090 nan 8.280 nan 0.000 0.477 209 L N 2.597 123.942 121.223 0.202 0.000 2.278 209 L HA 0.220 4.568 4.340 0.014 0.000 0.287 209 L C 0.473 177.479 176.870 0.226 0.000 1.072 209 L CA 0.293 55.235 54.840 0.170 0.000 0.819 209 L CB 0.868 43.009 42.059 0.137 0.000 1.176 209 L HN 1.065 nan 8.230 nan 0.000 0.435 210 T N -0.218 114.501 114.554 0.274 0.000 2.955 210 T HA 0.325 4.684 4.350 0.014 0.000 0.251 210 T C 0.570 175.476 174.700 0.345 0.000 1.002 210 T CA 0.212 62.457 62.100 0.242 0.000 0.970 210 T CB 0.860 69.826 68.868 0.164 0.000 1.091 210 T HN 0.590 nan 8.240 nan 0.000 0.495 211 G N 0.449 109.497 108.800 0.414 0.000 2.695 211 G HA2 0.692 4.661 3.960 0.014 0.000 0.290 211 G HA3 0.692 4.661 3.960 0.014 0.000 0.290 211 G C -1.971 173.122 174.900 0.322 0.000 1.410 211 G CA -1.023 44.293 45.100 0.361 0.000 0.844 211 G HN 0.338 nan 8.290 nan 0.000 0.478 212 I N 0.459 121.190 120.570 0.267 0.000 2.533 212 I HA 0.266 4.445 4.170 0.014 0.000 0.290 212 I C -0.033 176.226 176.117 0.237 0.000 1.056 212 I CA -1.096 60.352 61.300 0.245 0.000 1.057 212 I CB 2.439 40.529 38.000 0.150 0.000 1.240 212 I HN 0.168 nan 8.210 nan 0.000 0.423 213 V N 4.907 124.972 119.914 0.252 0.000 2.475 213 V HA -0.047 4.081 4.120 0.014 0.000 0.292 213 V C 0.888 176.989 176.094 0.012 0.000 1.003 213 V CA 0.860 63.195 62.300 0.059 0.000 1.120 213 V CB 0.601 32.507 31.823 0.138 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.340 120.953 115.700 -0.145 0.000 3.066 214 S HA 0.334 4.812 4.470 0.014 0.000 0.235 214 S C 0.038 174.715 174.600 0.129 0.000 0.995 214 S CA 0.036 58.283 58.200 0.079 0.000 0.835 214 S CB 0.545 63.799 63.200 0.090 0.000 0.814 214 S HN 0.875 nan 8.310 nan 0.000 0.594 215 W N -0.121 121.040 121.300 -0.230 0.000 2.923 215 W HA 0.640 5.308 4.660 0.014 0.000 0.373 215 W C -0.522 175.887 176.519 -0.184 0.000 1.205 215 W CA -0.520 56.702 57.345 -0.205 0.000 1.180 215 W CB 0.350 29.697 29.460 -0.188 0.000 1.477 215 W HN 0.570 nan 8.180 nan 0.000 0.581 216 G N 0.358 109.272 108.800 0.189 0.000 2.466 216 G HA2 0.377 4.346 3.960 0.014 0.000 0.291 216 G HA3 0.377 4.346 3.960 0.014 0.000 0.291 216 G C -2.083 172.893 174.900 0.126 0.000 1.460 216 G CA -0.836 44.264 45.100 0.000 0.000 0.791 216 G HN 0.604 nan 8.290 nan 0.000 0.505 220 c N 1.081 119.680 118.600 -0.003 0.000 3.327 220 c HA 0.792 5.370 4.570 0.014 0.000 0.192 220 c C -0.137 173.967 174.090 0.023 0.000 1.603 220 c CA -0.322 56.016 56.329 0.015 0.000 1.222 220 c CB -0.833 41.691 42.510 0.023 0.000 1.981 220 c HN 0.848 nan 8.230 nan 0.000 0.563 221 T N 0.025 114.598 114.554 0.031 0.000 3.343 221 T HA 0.182 4.541 4.350 0.014 0.000 0.383 221 T C -0.480 174.262 174.700 0.070 0.000 1.615 221 T CA -0.515 61.614 62.100 0.048 0.000 1.153 221 T CB 1.148 70.032 68.868 0.027 0.000 1.434 221 T HN -0.007 nan 8.240 nan 0.000 0.476 222 V N 2.494 122.440 119.914 0.053 0.000 2.599 222 V HA 0.427 4.555 4.120 0.014 0.000 0.300 222 V C 1.575 177.670 176.094 0.001 0.000 1.034 222 V CA 1.719 64.024 62.300 0.008 0.000 1.115 222 V CB 0.618 32.444 31.823 0.004 0.000 0.934 222 V HN 1.464 nan 8.190 nan 0.000 0.485 223 G N 3.438 112.151 108.800 -0.146 0.000 2.143 223 G HA2 -0.184 3.784 3.960 0.014 0.000 0.249 223 G HA3 -0.184 3.784 3.960 0.014 0.000 0.249 223 G C 0.013 174.535 174.900 -0.629 0.000 0.981 223 G CA 0.088 45.007 45.100 -0.302 0.000 0.665 223 G HN 0.804 nan 8.290 nan 0.000 0.528 224 H N -1.515 117.413 119.070 -0.236 0.000 2.930 224 H HA 0.642 5.207 4.556 0.014 0.000 0.371 224 H C -0.823 174.285 175.328 -0.367 0.000 1.169 224 H CA -0.635 55.300 56.048 -0.187 0.000 1.157 224 H CB 1.593 31.320 29.762 -0.059 0.000 1.789 224 H HN 0.064 nan 8.280 nan 0.000 0.547 225 F N -0.402 119.590 119.950 0.070 0.000 2.575 225 F HA 0.481 5.017 4.527 0.014 0.000 0.330 225 F C 1.225 176.985 175.800 -0.065 0.000 1.056 225 F CA -0.715 57.293 58.000 0.014 0.000 0.964 225 F CB 1.319 40.304 39.000 -0.025 0.000 1.258 225 F HN 0.550 nan 8.300 nan 0.000 0.484 226 G N 0.385 109.285 108.800 0.166 0.000 2.467 226 G HA2 0.492 4.461 3.960 0.014 0.000 0.257 226 G HA3 0.492 4.461 3.960 0.014 0.000 0.257 226 G C -1.341 173.345 174.900 -0.356 0.000 1.227 226 G CA -0.389 44.640 45.100 -0.118 0.000 0.835 226 G HN 0.434 nan 8.290 nan 0.000 0.556 227 V N 1.969 121.384 119.914 -0.830 0.000 2.417 227 V HA 0.424 4.553 4.120 0.014 0.000 0.291 227 V C -0.999 174.457 176.094 -1.063 0.000 1.024 227 V CA -0.694 61.024 62.300 -0.971 0.000 0.861 227 V CB 0.868 31.685 31.823 -1.676 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.436 228 Y N 0.940 120.794 120.300 -0.742 0.000 2.468 228 Y HA 0.493 5.051 4.550 0.013 0.000 0.342 228 Y C 0.913 176.468 175.900 -0.575 0.000 1.021 228 Y CA -0.858 56.805 58.100 -0.728 0.000 1.079 228 Y CB 1.750 39.465 38.460 -1.242 0.000 1.226 228 Y HN 0.546 nan 8.280 nan 0.000 0.460 229 T N 3.047 117.544 114.554 -0.095 0.000 2.888 229 T HA 0.098 4.456 4.350 0.014 0.000 0.301 229 T C 0.317 175.127 174.700 0.184 0.000 1.001 229 T CA -0.406 61.736 62.100 0.069 0.000 1.147 229 T CB 0.076 68.989 68.868 0.076 0.000 0.931 229 T HN 0.414 nan 8.240 nan 0.000 0.541 230 R N 3.773 124.471 120.500 0.330 0.000 2.429 230 R HA 0.192 4.541 4.340 0.014 0.000 0.302 230 R C 1.025 177.582 176.300 0.429 0.000 1.268 230 R CA -0.256 56.114 56.100 0.450 0.000 1.090 230 R CB -0.333 30.176 30.300 0.349 0.000 1.102 230 R HN 0.535 nan 8.270 nan 0.000 0.522 231 V N 2.307 122.459 119.914 0.397 0.000 2.453 231 V HA -0.318 3.811 4.120 0.014 0.000 0.252 231 V C 2.256 178.550 176.094 0.333 0.000 1.068 231 V CA 2.297 64.831 62.300 0.390 0.000 1.070 231 V CB -0.435 31.563 31.823 0.293 0.000 0.664 231 V HN 0.859 nan 8.190 nan 0.000 0.461 232 S N -0.444 115.379 115.700 0.204 0.000 2.419 232 S HA -0.267 4.212 4.470 0.014 0.000 0.235 232 S C 1.769 176.432 174.600 0.104 0.000 1.019 232 S CA 1.185 59.455 58.200 0.117 0.000 0.982 232 S CB -0.403 62.808 63.200 0.019 0.000 0.789 232 S HN 0.638 nan 8.310 nan 0.000 0.490 233 Q N -0.255 119.588 119.800 0.072 0.000 2.435 233 Q HA 0.080 4.429 4.340 0.014 0.000 0.207 233 Q C 0.338 176.238 176.000 -0.167 0.000 0.956 233 Q CA 0.822 56.581 55.803 -0.075 0.000 0.917 233 Q CB -0.168 28.470 28.738 -0.166 0.000 0.997 233 Q HN 0.859 nan 8.270 nan 0.000 0.497 234 Y N -1.152 119.329 120.300 0.302 0.000 2.557 234 Y HA 0.120 4.679 4.550 0.015 0.000 0.247 234 Y C 1.673 177.793 175.900 0.366 0.000 1.164 234 Y CA -0.468 57.852 58.100 0.366 0.000 1.218 234 Y CB 0.415 39.018 38.460 0.237 0.000 1.210 234 Y HN -0.041 nan 8.280 nan 0.000 0.529 235 I N 0.343 121.120 120.570 0.344 0.000 2.163 235 I HA -0.256 3.922 4.170 0.014 0.000 0.243 235 I C 1.798 178.047 176.117 0.220 0.000 1.085 235 I CA 1.577 63.027 61.300 0.250 0.000 1.347 235 I CB -0.965 37.135 38.000 0.168 0.000 1.044 235 I HN 0.224 nan 8.210 nan 0.000 0.408 236 E N -0.376 119.955 120.200 0.218 0.000 2.072 236 E HA -0.239 4.119 4.350 0.014 0.000 0.191 236 E C 1.925 178.650 176.600 0.208 0.000 0.985 236 E CA 1.102 57.600 56.400 0.163 0.000 0.801 236 E CB -0.545 29.228 29.700 0.123 0.000 0.750 236 E HN 0.565 nan 8.360 nan 0.000 0.452 237 W N 0.955 122.341 121.300 0.143 0.000 2.335 237 W HA -0.149 4.519 4.660 0.014 0.000 0.311 237 W C 1.587 178.161 176.519 0.092 0.000 1.213 237 W CA 1.533 58.983 57.345 0.176 0.000 1.274 237 W CB -0.258 29.461 29.460 0.431 0.000 1.148 237 W HN 0.024 nan 8.180 nan 0.000 0.498 238 L N 0.097 121.477 121.223 0.262 0.000 2.056 238 L HA -0.251 4.098 4.340 0.014 0.000 0.207 238 L C 2.675 179.410 176.870 -0.224 0.000 1.078 238 L CA 1.644 56.462 54.840 -0.037 0.000 0.749 238 L CB -1.086 41.061 42.059 0.146 0.000 0.901 238 L HN 0.072 nan 8.230 nan 0.000 0.433 239 Q N -0.007 119.733 119.800 -0.099 0.000 2.084 239 Q HA -0.265 4.084 4.340 0.014 0.000 0.202 239 Q C 2.180 178.067 176.000 -0.188 0.000 0.978 239 Q CA 1.740 57.461 55.803 -0.137 0.000 0.844 239 Q CB -0.098 28.614 28.738 -0.042 0.000 0.898 239 Q HN 0.294 nan 8.270 nan 0.000 0.426 240 K N 1.208 121.514 120.400 -0.156 0.000 2.009 240 K HA -0.164 4.165 4.320 0.014 0.000 0.210 240 K C 1.841 178.288 176.600 -0.255 0.000 1.049 240 K CA 1.284 57.474 56.287 -0.163 0.000 0.929 240 K CB -0.278 32.147 32.500 -0.124 0.000 0.714 240 K HN 0.114 nan 8.250 nan 0.000 0.440 241 L N 0.272 121.252 121.223 -0.405 0.000 2.131 241 L HA -0.112 4.237 4.340 0.014 0.000 0.210 241 L C 2.508 179.045 176.870 -0.556 0.000 1.092 241 L CA 1.125 55.673 54.840 -0.487 0.000 0.759 241 L CB -0.306 41.317 42.059 -0.726 0.000 0.903 241 L HN 0.336 nan 8.230 nan 0.000 0.435 242 M N -0.975 118.180 119.600 -0.741 0.000 2.460 242 M HA -0.127 4.362 4.480 0.014 0.000 0.263 242 M C 1.712 177.841 176.300 -0.285 0.000 1.071 242 M CA 1.333 56.012 55.300 -1.034 0.000 1.096 242 M CB -0.167 31.779 32.600 -1.090 0.000 1.408 242 M HN 0.174 nan 8.290 nan 0.000 0.463 243 R N -0.081 120.310 120.500 -0.182 0.000 2.334 243 R HA 0.098 4.447 4.340 0.014 0.000 0.216 243 R C 0.824 177.123 176.300 -0.001 0.000 0.905 243 R CA -0.054 56.020 56.100 -0.043 0.000 1.064 243 R CB 0.166 30.432 30.300 -0.057 0.000 1.046 243 R HN 0.272 nan 8.270 nan 0.000 0.508 244 S N 0.336 116.031 115.700 -0.008 0.000 2.617 244 S HA 0.207 4.686 4.470 0.014 0.000 0.269 244 S C -0.032 174.623 174.600 0.090 0.000 1.292 244 S CA -0.794 57.418 58.200 0.020 0.000 1.010 244 S CB 1.682 64.871 63.200 -0.019 0.000 0.944 244 S HN -0.033 nan 8.310 nan 0.000 0.536 245 E N 1.604 121.839 120.200 0.057 0.000 2.313 245 E HA 0.480 4.839 4.350 0.014 0.000 0.272 245 E C -2.359 174.275 176.600 0.057 0.000 1.038 245 E CA -1.855 54.580 56.400 0.059 0.000 0.863 245 E CB 0.409 30.129 29.700 0.033 0.000 1.060 245 E HN 0.507 nan 8.360 nan 0.000 0.402 246 P HA 0.073 nan 4.420 nan 0.000 0.268 246 P C -0.831 176.479 177.300 0.017 0.000 1.208 246 P CA 0.189 63.307 63.100 0.030 0.000 0.777 246 P CB 0.613 32.321 31.700 0.014 0.000 0.875 247 R N 2.271 122.775 120.500 0.006 0.000 2.854 247 R HA 0.361 4.710 4.340 0.014 0.000 0.271 247 R C -1.596 174.696 176.300 -0.014 0.000 0.996 247 R CA -1.557 54.539 56.100 -0.006 0.000 0.961 247 R CB 0.047 30.338 30.300 -0.015 0.000 1.182 247 R HN 0.279 nan 8.270 nan 0.000 0.479 248 P HA -0.138 nan 4.420 nan 0.000 0.215 248 P C 0.453 177.734 177.300 -0.033 0.000 1.157 248 P CA 1.002 64.090 63.100 -0.020 0.000 0.874 248 P CB -0.015 31.674 31.700 -0.020 0.000 0.790 249 G N -1.016 107.751 108.800 -0.054 0.000 2.539 249 G HA2 0.255 4.223 3.960 0.014 0.000 0.258 249 G HA3 0.255 4.223 3.960 0.014 0.000 0.258 249 G C 1.100 175.944 174.900 -0.093 0.000 1.202 249 G CA -0.527 44.520 45.100 -0.088 0.000 0.851 249 G HN -0.064 nan 8.290 nan 0.000 0.556 250 V N 1.156 121.005 119.914 -0.109 0.000 2.273 250 V HA -0.015 4.113 4.120 0.014 0.000 0.242 250 V C 1.427 177.419 176.094 -0.170 0.000 1.035 250 V CA 0.741 63.005 62.300 -0.060 0.000 1.013 250 V CB -0.807 31.082 31.823 0.110 0.000 0.652 250 V HN 0.507 nan 8.190 nan 0.000 0.452 251 L N 1.249 122.198 121.223 -0.456 0.000 2.416 251 L HA 0.419 4.767 4.340 0.014 0.000 0.272 251 L C -0.634 176.062 176.870 -0.290 0.000 1.161 251 L CA 0.353 54.870 54.840 -0.539 0.000 0.845 251 L CB 0.884 42.269 42.059 -1.124 0.000 1.119 251 L HN 0.244 nan 8.230 nan 0.000 0.464 252 L N 5.509 126.634 121.223 -0.163 0.000 2.438 252 L HA 0.537 4.886 4.340 0.014 0.000 0.270 252 L C -0.933 175.931 176.870 -0.009 0.000 0.972 252 L CA -0.334 54.459 54.840 -0.077 0.000 0.831 252 L CB 1.630 43.665 42.059 -0.040 0.000 1.273 252 L HN 0.619 nan 8.230 nan 0.000 0.405 253 R N 4.234 124.743 120.500 0.015 0.000 2.215 253 R HA 0.766 5.115 4.340 0.014 0.000 0.337 253 R C -0.550 175.822 176.300 0.120 0.000 1.010 253 R CA -0.392 55.760 56.100 0.087 0.000 0.871 253 R CB 1.304 31.646 30.300 0.069 0.000 1.134 253 R HN 0.776 nan 8.270 nan 0.000 0.477 254 A N 5.311 128.262 122.820 0.218 0.000 2.306 254 A HA 0.529 4.858 4.320 0.014 0.000 0.314 254 A C -2.178 175.626 177.584 0.368 0.000 1.164 254 A CA -1.904 50.279 52.037 0.243 0.000 0.822 254 A CB 0.377 19.478 19.000 0.168 0.000 1.130 254 A HN 0.422 nan 8.150 nan 0.000 0.496 255 P HA 0.222 nan 4.420 nan 0.000 0.267 255 P C -0.983 176.560 177.300 0.405 0.000 1.200 255 P CA 0.450 63.695 63.100 0.241 0.000 0.772 255 P CB 0.353 32.130 31.700 0.129 0.000 0.855 256 F N 3.692 123.696 119.950 0.090 0.000 2.581 256 F HA 0.485 5.021 4.527 0.015 0.000 0.311 256 F C -2.222 173.537 175.800 -0.069 0.000 1.113 256 F CA -2.286 55.696 58.000 -0.030 0.000 0.935 256 F CB 1.289 40.036 39.000 -0.423 0.000 1.232 256 F HN 0.239 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.363 63.100 -1.228 0.000 0.800 257 P CB 0.000 31.214 31.700 -0.811 0.000 0.726