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 2pv7_1_A DATA FIRST_RESID 92 DATA SEQUENCE GFKTINSDIH KIVIVGGYGK LGGLFARYLR ASGYPISILD REDWAVAESI DATA SEQUENCE LANADVVIVS VPINLTLETI ERLKPYLTEN XLLADLTSVK REPLAKXLEV DATA SEQUENCE HTGAVLGLHP XFGADIASXA KQVVVRCDGR FPERYEWLLE QIQIWGAKIY DATA SEQUENCE QTNATEHDHN XTYIQALRHF STFANGLHLS KQPINLANLL ALSSPIYRLE DATA SEQUENCE LAXIGRLFAQ DAELYADIIX XXXXNLAVIE TLKQTYDEAL TFFENNDRQG DATA SEQUENCE FIDAFHKVRD WFGDYSEQFL KESRQLLQQA 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 92 G C 0.000 174.529 174.900 -0.619 0.000 0.946 92 G CA 0.000 44.866 45.100 -0.390 0.000 0.502 93 F N 1.027 121.029 119.950 0.087 0.000 2.563 93 F HA 0.600 5.127 4.527 -0.001 0.000 0.316 93 F C 0.579 176.461 175.800 0.136 0.000 1.076 93 F CA -1.079 57.026 58.000 0.175 0.000 0.921 93 F CB 2.503 41.727 39.000 0.373 0.000 1.209 93 F HN 0.472 nan 8.300 nan 0.000 0.462 94 K N 1.056 121.641 120.400 0.309 0.000 2.524 94 K HA 0.076 4.395 4.320 -0.001 0.000 0.279 94 K C -0.493 176.224 176.600 0.194 0.000 0.993 94 K CA 0.195 56.595 56.287 0.189 0.000 1.030 94 K CB 0.338 32.934 32.500 0.160 0.000 0.891 94 K HN 0.714 nan 8.250 nan 0.000 0.488 95 T N 6.706 121.309 114.554 0.081 0.000 2.738 95 T HA 0.121 4.471 4.350 -0.001 0.000 0.294 95 T C 1.509 176.269 174.700 0.099 0.000 0.914 95 T CA -0.639 61.459 62.100 -0.003 0.000 1.052 95 T CB 0.295 69.055 68.868 -0.181 0.000 0.897 95 T HN 0.454 nan 8.240 nan 0.000 0.522 96 I N 2.128 122.846 120.570 0.247 0.000 2.226 96 I HA -0.048 4.121 4.170 -0.001 0.000 0.245 96 I C 1.252 177.478 176.117 0.182 0.000 1.100 96 I CA 1.252 62.695 61.300 0.239 0.000 1.374 96 I CB -0.348 37.841 38.000 0.316 0.000 1.057 96 I HN 0.503 nan 8.210 nan 0.000 0.413 97 N N 0.431 119.244 118.700 0.187 0.000 2.573 97 N HA 0.074 4.813 4.740 -0.001 0.000 0.262 97 N C 0.696 176.129 175.510 -0.129 0.000 1.029 97 N CA 0.019 53.028 53.050 -0.070 0.000 0.882 97 N CB 1.149 39.350 38.487 -0.476 0.000 1.204 97 N HN -0.013 nan 8.380 nan 0.000 0.519 98 S N 1.190 116.814 115.700 -0.127 0.000 2.561 98 S HA 0.004 4.474 4.470 -0.001 0.000 0.225 98 S C 0.523 174.966 174.600 -0.262 0.000 0.977 98 S CA 0.323 58.435 58.200 -0.146 0.000 0.926 98 S CB 0.177 63.336 63.200 -0.069 0.000 0.769 98 S HN 0.392 nan 8.310 nan 0.000 0.533 99 D N 1.339 121.546 120.400 -0.322 0.000 2.349 99 D HA 0.168 4.808 4.640 -0.001 0.000 0.224 99 D C 0.021 175.910 176.300 -0.685 0.000 1.029 99 D CA 0.211 53.945 54.000 -0.443 0.000 0.879 99 D CB 0.047 40.706 40.800 -0.233 0.000 0.906 99 D HN 0.384 nan 8.370 nan 0.000 0.528 100 I N 1.610 121.833 120.570 -0.578 0.000 2.301 100 I HA 0.049 4.218 4.170 -0.001 0.000 0.292 100 I C 0.992 176.936 176.117 -0.288 0.000 1.046 100 I CA -0.137 60.920 61.300 -0.405 0.000 1.282 100 I CB 0.804 38.551 38.000 -0.423 0.000 1.409 100 I HN -0.034 nan 8.210 nan 0.000 0.484 101 H N 4.734 123.829 119.070 0.041 0.000 2.750 101 H HA 0.283 4.839 4.556 -0.001 0.000 0.263 101 H C 0.357 175.726 175.328 0.068 0.000 0.964 101 H CA 0.134 56.214 56.048 0.052 0.000 1.205 101 H CB 1.346 31.120 29.762 0.021 0.000 1.454 101 H HN 0.468 nan 8.280 nan 0.000 0.503 102 K N 1.015 121.508 120.400 0.156 0.000 2.571 102 K HA 0.368 4.688 4.320 -0.001 0.000 0.252 102 K C -1.752 174.904 176.600 0.094 0.000 0.956 102 K CA -0.338 56.020 56.287 0.118 0.000 0.822 102 K CB 1.707 34.261 32.500 0.091 0.000 1.286 102 K HN -0.067 nan 8.250 nan 0.000 0.439 103 I N 4.254 124.883 120.570 0.098 0.000 2.406 103 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 103 I C -0.519 175.621 176.117 0.037 0.000 0.999 103 I CA -1.280 60.067 61.300 0.079 0.000 1.124 103 I CB 2.059 40.127 38.000 0.113 0.000 1.289 103 I HN 0.232 nan 8.210 nan 0.000 0.441 104 V N 6.916 126.829 119.914 -0.002 0.000 2.370 104 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 104 V C 0.223 176.276 176.094 -0.069 0.000 1.029 104 V CA -0.495 61.770 62.300 -0.057 0.000 0.870 104 V CB 1.570 33.337 31.823 -0.094 0.000 0.984 104 V HN 0.415 nan 8.190 nan 0.000 0.451 105 I N 5.921 126.437 120.570 -0.090 0.000 2.306 105 I HA 0.278 4.448 4.170 -0.001 0.000 0.288 105 I C 0.004 176.025 176.117 -0.159 0.000 1.036 105 I CA -0.443 60.799 61.300 -0.096 0.000 1.221 105 I CB 1.364 39.330 38.000 -0.056 0.000 1.385 105 I HN 0.247 nan 8.210 nan 0.000 0.472 106 V N 5.651 125.479 119.914 -0.144 0.000 2.470 106 V HA 0.382 4.501 4.120 -0.001 0.000 0.276 106 V C 1.283 177.320 176.094 -0.095 0.000 1.040 106 V CA 0.361 62.572 62.300 -0.148 0.000 1.008 106 V CB 0.361 32.136 31.823 -0.080 0.000 0.990 106 V HN 1.126 nan 8.190 nan 0.000 0.477 107 G N 4.191 112.930 108.800 -0.102 0.000 2.132 107 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.228 107 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.228 107 G C 0.881 175.733 174.900 -0.080 0.000 1.000 107 G CA 0.188 45.255 45.100 -0.055 0.000 0.693 107 G HN 1.264 nan 8.290 nan 0.000 0.515 108 G N -0.652 108.036 108.800 -0.187 0.000 2.559 108 G HA2 0.080 4.040 3.960 -0.001 0.000 0.216 108 G HA3 0.080 4.040 3.960 -0.001 0.000 0.216 108 G C 1.113 175.927 174.900 -0.143 0.000 1.126 108 G CA 1.380 46.367 45.100 -0.188 0.000 0.778 108 G HN 0.536 nan 8.290 nan 0.000 0.543 109 Y N 1.042 121.349 120.300 0.011 0.000 2.490 109 Y HA 0.297 4.846 4.550 -0.001 0.000 0.281 109 Y C 2.008 177.925 175.900 0.028 0.000 1.174 109 Y CA -0.967 57.145 58.100 0.019 0.000 1.295 109 Y CB -0.383 38.083 38.460 0.010 0.000 1.062 109 Y HN 0.126 nan 8.280 nan 0.000 0.522 110 G N 0.096 108.981 108.800 0.141 0.000 2.588 110 G HA2 0.104 4.064 3.960 -0.001 0.000 0.278 110 G HA3 0.104 4.064 3.960 -0.001 0.000 0.278 110 G C 0.891 175.853 174.900 0.104 0.000 1.307 110 G CA -0.441 44.721 45.100 0.103 0.000 1.016 110 G HN 0.166 nan 8.290 nan 0.000 0.503 111 K N -1.011 119.441 120.400 0.087 0.000 2.001 111 K HA -0.040 4.280 4.320 -0.001 0.000 0.208 111 K C 2.405 179.081 176.600 0.128 0.000 1.048 111 K CA 0.838 57.185 56.287 0.100 0.000 0.932 111 K CB -0.291 32.260 32.500 0.085 0.000 0.715 111 K HN 0.242 nan 8.250 nan 0.000 0.437 112 L N 0.606 121.896 121.223 0.112 0.000 2.068 112 L HA 0.030 4.369 4.340 -0.001 0.000 0.204 112 L C 2.184 179.179 176.870 0.207 0.000 1.076 112 L CA 1.731 56.668 54.840 0.162 0.000 0.753 112 L CB -0.904 41.192 42.059 0.061 0.000 0.910 112 L HN 0.222 nan 8.230 nan 0.000 0.439 113 G N -0.947 107.913 108.800 0.100 0.000 2.440 113 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 113 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 113 G C 1.522 176.512 174.900 0.150 0.000 1.154 113 G CA 0.663 45.816 45.100 0.088 0.000 0.767 113 G HN 0.572 nan 8.290 nan 0.000 0.552 114 G N 0.589 109.473 108.800 0.141 0.000 2.422 114 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.218 114 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.218 114 G C 1.749 176.748 174.900 0.165 0.000 1.146 114 G CA 0.974 46.161 45.100 0.145 0.000 0.769 114 G HN 0.437 nan 8.290 nan 0.000 0.547 115 L N -0.762 120.587 121.223 0.210 0.000 2.027 115 L HA 0.170 4.510 4.340 -0.001 0.000 0.206 115 L C 2.512 179.510 176.870 0.214 0.000 1.074 115 L CA 1.546 56.519 54.840 0.222 0.000 0.745 115 L CB -0.402 41.813 42.059 0.260 0.000 0.898 115 L HN 0.157 nan 8.230 nan 0.000 0.433 116 F N -0.052 119.967 119.950 0.116 0.000 2.171 116 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 116 F C 2.488 178.344 175.800 0.092 0.000 1.090 116 F CA 1.253 59.311 58.000 0.097 0.000 1.293 116 F CB -1.006 38.056 39.000 0.103 0.000 1.013 116 F HN 0.207 nan 8.300 nan 0.000 0.486 117 A N 0.145 123.108 122.820 0.239 0.000 1.902 117 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 117 A C 2.349 179.993 177.584 0.100 0.000 1.181 117 A CA 1.522 53.652 52.037 0.156 0.000 0.623 117 A CB -0.598 18.467 19.000 0.108 0.000 0.818 117 A HN 0.297 nan 8.150 nan 0.000 0.443 118 R N -2.042 118.492 120.500 0.057 0.000 2.096 118 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 118 R C 2.009 178.209 176.300 -0.166 0.000 1.127 118 R CA 1.730 57.804 56.100 -0.044 0.000 0.968 118 R CB -0.482 29.770 30.300 -0.080 0.000 0.861 118 R HN 0.670 nan 8.270 nan 0.000 0.440 119 Y N 0.816 120.918 120.300 -0.331 0.000 2.200 119 Y HA -0.131 4.418 4.550 -0.001 0.000 0.290 119 Y C 2.229 177.908 175.900 -0.368 0.000 1.137 119 Y CA 1.173 58.839 58.100 -0.723 0.000 1.163 119 Y CB -0.161 37.240 38.460 -1.764 0.000 0.988 119 Y HN -0.034 nan 8.280 nan 0.000 0.518 120 L N -0.837 120.443 121.223 0.095 0.000 2.109 120 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 120 L C 2.481 179.595 176.870 0.407 0.000 1.086 120 L CA 1.072 56.190 54.840 0.463 0.000 0.760 120 L CB -0.382 41.948 42.059 0.452 0.000 0.910 120 L HN 0.099 nan 8.230 nan 0.000 0.437 121 R N 0.007 120.637 120.500 0.217 0.000 2.073 121 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 121 R C 2.276 178.648 176.300 0.120 0.000 1.134 121 R CA 1.416 57.607 56.100 0.153 0.000 0.952 121 R CB -0.488 29.863 30.300 0.084 0.000 0.850 121 R HN 0.326 nan 8.270 nan 0.000 0.433 122 A N 0.300 123.176 122.820 0.094 0.000 2.178 122 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 122 A C 1.616 179.348 177.584 0.247 0.000 1.157 122 A CA 1.240 53.333 52.037 0.092 0.000 0.689 122 A CB 0.004 19.017 19.000 0.020 0.000 0.787 122 A HN 0.201 nan 8.150 nan 0.000 0.465 123 S N -1.661 114.253 115.700 0.356 0.000 2.557 123 S HA 0.414 4.883 4.470 -0.001 0.000 0.223 123 S C 1.178 175.755 174.600 -0.038 0.000 0.969 123 S CA 0.501 58.931 58.200 0.383 0.000 0.927 123 S CB 0.371 64.022 63.200 0.750 0.000 0.806 123 S HN 1.552 nan 8.310 nan 0.000 0.489 124 G N 1.025 109.793 108.800 -0.053 0.000 2.131 124 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.223 124 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.223 124 G C -0.400 174.350 174.900 -0.250 0.000 0.990 124 G CA -0.500 44.493 45.100 -0.178 0.000 0.671 124 G HN 0.467 nan 8.290 nan 0.000 0.521 125 Y N 0.522 120.907 120.300 0.143 0.000 2.335 125 Y HA 0.521 5.070 4.550 -0.001 0.000 0.339 125 Y C -2.000 173.966 175.900 0.110 0.000 0.987 125 Y CA -2.789 55.387 58.100 0.127 0.000 1.140 125 Y CB 1.510 40.084 38.460 0.190 0.000 1.173 125 Y HN -0.038 nan 8.280 nan 0.000 0.486 126 P HA 0.085 nan 4.420 nan 0.000 0.271 126 P C -0.695 176.695 177.300 0.149 0.000 1.226 126 P CA 0.236 63.428 63.100 0.154 0.000 0.765 126 P CB 0.566 32.342 31.700 0.126 0.000 0.835 127 I N 2.501 123.140 120.570 0.114 0.000 2.378 127 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 127 I C 0.250 176.388 176.117 0.035 0.000 0.992 127 I CA -0.336 61.014 61.300 0.084 0.000 1.154 127 I CB 1.394 39.449 38.000 0.092 0.000 1.315 127 I HN 0.217 nan 8.210 nan 0.000 0.448 128 S N 6.445 122.144 115.700 -0.001 0.000 2.501 128 S HA 0.666 5.136 4.470 -0.001 0.000 0.301 128 S C -0.238 174.291 174.600 -0.119 0.000 1.096 128 S CA -0.645 57.525 58.200 -0.051 0.000 1.063 128 S CB 2.218 65.384 63.200 -0.056 0.000 1.042 128 S HN 0.272 nan 8.310 nan 0.000 0.494 129 I N 2.691 123.149 120.570 -0.187 0.000 2.392 129 I HA 0.405 4.574 4.170 -0.001 0.000 0.295 129 I C -0.408 175.491 176.117 -0.364 0.000 0.985 129 I CA -0.614 60.481 61.300 -0.341 0.000 1.221 129 I CB 1.229 38.843 38.000 -0.643 0.000 1.366 129 I HN 0.569 nan 8.210 nan 0.000 0.467 130 L N 6.214 127.203 121.223 -0.390 0.000 2.366 130 L HA 0.412 4.751 4.340 -0.001 0.000 0.266 130 L C -0.349 176.273 176.870 -0.414 0.000 1.010 130 L CA -0.053 54.509 54.840 -0.464 0.000 0.879 130 L CB 0.733 42.439 42.059 -0.589 0.000 1.228 130 L HN 0.638 nan 8.230 nan 0.000 0.439 131 D N 1.926 122.137 120.400 -0.315 0.000 2.627 131 D HA 0.203 4.843 4.640 -0.001 0.000 0.259 131 D C 0.784 177.092 176.300 0.014 0.000 1.164 131 D CA -0.594 53.336 54.000 -0.116 0.000 1.087 131 D CB 2.008 42.799 40.800 -0.016 0.000 1.217 131 D HN 0.418 nan 8.370 nan 0.000 0.630 132 R N -0.202 120.379 120.500 0.135 0.000 2.139 132 R HA -0.128 4.212 4.340 -0.001 0.000 0.243 132 R C 1.142 177.583 176.300 0.234 0.000 1.145 132 R CA 1.493 57.718 56.100 0.208 0.000 0.976 132 R CB 0.173 30.564 30.300 0.151 0.000 0.866 132 R HN 0.343 nan 8.270 nan 0.000 0.449 133 E N -0.249 120.045 120.200 0.156 0.000 2.479 133 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 133 E C 0.239 176.902 176.600 0.106 0.000 1.049 133 E CA 0.319 56.800 56.400 0.134 0.000 0.870 133 E CB 0.449 30.208 29.700 0.098 0.000 0.944 133 E HN 0.331 nan 8.360 nan 0.000 0.492 134 D N -0.862 119.551 120.400 0.022 0.000 2.349 134 D HA 0.007 4.646 4.640 -0.001 0.000 0.214 134 D C 1.021 177.224 176.300 -0.162 0.000 1.063 134 D CA -0.047 53.890 54.000 -0.104 0.000 0.847 134 D CB -0.142 40.525 40.800 -0.222 0.000 0.933 134 D HN 0.235 nan 8.370 nan 0.000 0.513 135 W N 1.663 122.945 121.300 -0.030 0.000 2.519 135 W HA 0.051 4.710 4.660 -0.001 0.000 0.266 135 W C 2.357 178.858 176.519 -0.030 0.000 1.253 135 W CA 0.566 57.883 57.345 -0.047 0.000 1.274 135 W CB -0.002 29.450 29.460 -0.015 0.000 1.114 135 W HN -0.039 nan 8.180 nan 0.000 0.596 136 A N 0.109 123.039 122.820 0.184 0.000 2.015 136 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 136 A C 1.666 179.290 177.584 0.067 0.000 1.163 136 A CA 1.741 53.853 52.037 0.124 0.000 0.646 136 A CB -0.869 18.188 19.000 0.095 0.000 0.806 136 A HN 0.248 nan 8.150 nan 0.000 0.448 137 V N -4.170 115.749 119.914 0.008 0.000 3.177 137 V HA 0.629 4.748 4.120 -0.001 0.000 0.342 137 V C 1.545 177.562 176.094 -0.128 0.000 1.379 137 V CA 0.287 62.565 62.300 -0.036 0.000 1.191 137 V CB -0.735 31.068 31.823 -0.033 0.000 1.167 137 V HN 0.392 nan 8.190 nan 0.000 0.471 138 A N 0.391 123.091 122.820 -0.200 0.000 1.972 138 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 138 A C 2.140 179.417 177.584 -0.512 0.000 1.169 138 A CA 2.005 53.758 52.037 -0.473 0.000 0.635 138 A CB -0.349 18.277 19.000 -0.624 0.000 0.810 138 A HN 0.682 nan 8.150 nan 0.000 0.446 139 E N 0.324 120.387 120.200 -0.228 0.000 2.031 139 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 139 E C 2.321 178.913 176.600 -0.013 0.000 0.994 139 E CA 1.780 58.196 56.400 0.026 0.000 0.800 139 E CB -0.122 29.697 29.700 0.198 0.000 0.752 139 E HN 0.757 nan 8.360 nan 0.000 0.447 140 S N 0.163 115.843 115.700 -0.032 0.000 2.402 140 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 140 S C 2.081 176.642 174.600 -0.065 0.000 1.021 140 S CA 0.752 58.934 58.200 -0.029 0.000 0.974 140 S CB -0.457 62.731 63.200 -0.020 0.000 0.800 140 S HN 0.278 nan 8.310 nan 0.000 0.484 141 I N 1.095 121.588 120.570 -0.129 0.000 2.202 141 I HA -0.093 4.076 4.170 -0.001 0.000 0.242 141 I C 2.212 178.244 176.117 -0.142 0.000 1.091 141 I CA 1.268 62.475 61.300 -0.155 0.000 1.368 141 I CB -0.288 37.566 38.000 -0.244 0.000 1.058 141 I HN 0.278 nan 8.210 nan 0.000 0.410 142 L N 0.628 121.747 121.223 -0.174 0.000 2.418 142 L HA 0.128 4.467 4.340 -0.001 0.000 0.218 142 L C 1.367 178.232 176.870 -0.009 0.000 1.125 142 L CA -0.359 54.418 54.840 -0.105 0.000 0.835 142 L CB -0.391 41.587 42.059 -0.134 0.000 0.953 142 L HN 0.108 nan 8.230 nan 0.000 0.454 143 A N 0.800 123.622 122.820 0.004 0.000 2.566 143 A HA 0.008 4.328 4.320 -0.001 0.000 0.245 143 A C 0.750 178.354 177.584 0.032 0.000 1.056 143 A CA 0.566 52.625 52.037 0.037 0.000 0.757 143 A CB -0.547 18.473 19.000 0.032 0.000 0.979 143 A HN 0.685 nan 8.150 nan 0.000 0.508 144 N N -0.865 117.863 118.700 0.046 0.000 2.800 144 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 144 N C 0.172 175.715 175.510 0.055 0.000 1.078 144 N CA 0.595 53.675 53.050 0.050 0.000 0.804 144 N CB -1.620 36.892 38.487 0.042 0.000 1.135 144 N HN 1.216 nan 8.380 nan 0.000 0.565 145 A N 0.281 123.129 122.820 0.047 0.000 2.477 145 A HA 0.140 4.460 4.320 -0.001 0.000 0.246 145 A C 0.974 178.595 177.584 0.061 0.000 1.078 145 A CA 0.279 52.343 52.037 0.045 0.000 0.770 145 A CB 0.345 19.357 19.000 0.020 0.000 1.011 145 A HN 0.251 nan 8.150 nan 0.000 0.494 146 D N 0.463 120.904 120.400 0.067 0.000 2.327 146 D HA 0.146 4.786 4.640 -0.001 0.000 0.205 146 D C -0.159 176.203 176.300 0.103 0.000 0.989 146 D CA 1.152 55.197 54.000 0.074 0.000 0.873 146 D CB 0.491 41.314 40.800 0.038 0.000 0.955 146 D HN 0.261 nan 8.370 nan 0.000 0.515 147 V N 1.026 120.992 119.914 0.087 0.000 2.851 147 V HA 0.291 4.410 4.120 -0.001 0.000 0.307 147 V C -0.560 175.550 176.094 0.026 0.000 1.129 147 V CA -0.867 61.485 62.300 0.087 0.000 0.932 147 V CB 2.993 34.908 31.823 0.153 0.000 1.024 147 V HN -0.287 nan 8.190 nan 0.000 0.426 148 V N 5.334 125.238 119.914 -0.017 0.000 2.483 148 V HA 0.571 4.691 4.120 -0.001 0.000 0.297 148 V C -0.512 175.541 176.094 -0.069 0.000 1.027 148 V CA -0.355 61.914 62.300 -0.052 0.000 0.855 148 V CB 1.844 33.624 31.823 -0.072 0.000 0.995 148 V HN 0.714 nan 8.190 nan 0.000 0.424 149 I N 4.854 125.381 120.570 -0.072 0.000 2.378 149 I HA 0.461 4.631 4.170 -0.001 0.000 0.291 149 I C -0.450 175.603 176.117 -0.107 0.000 0.992 149 I CA -0.897 60.341 61.300 -0.102 0.000 1.154 149 I CB 2.096 40.035 38.000 -0.102 0.000 1.315 149 I HN 0.275 nan 8.210 nan 0.000 0.448 150 V N 4.839 124.684 119.914 -0.114 0.000 2.383 150 V HA 0.284 4.403 4.120 -0.001 0.000 0.275 150 V C 0.403 176.426 176.094 -0.119 0.000 1.036 150 V CA -0.118 62.128 62.300 -0.089 0.000 0.889 150 V CB 1.241 33.027 31.823 -0.062 0.000 0.985 150 V HN 0.801 nan 8.190 nan 0.000 0.459 151 S N 4.153 119.795 115.700 -0.096 0.000 2.512 151 S HA 0.446 4.916 4.470 -0.001 0.000 0.161 151 S C -0.599 173.966 174.600 -0.059 0.000 1.383 151 S CA -0.388 57.748 58.200 -0.106 0.000 1.248 151 S CB 0.365 63.490 63.200 -0.125 0.000 1.488 151 S HN 0.780 nan 8.310 nan 0.000 0.382 152 V N 0.041 119.929 119.914 -0.045 0.000 3.103 152 V HA 0.836 4.956 4.120 -0.001 0.000 0.318 152 V C -2.743 173.331 176.094 -0.033 0.000 1.114 152 V CA -2.741 59.551 62.300 -0.014 0.000 1.020 152 V CB 0.364 32.202 31.823 0.025 0.000 1.085 152 V HN 0.302 nan 8.190 nan 0.000 0.446 153 P HA 0.233 nan 4.420 nan 0.000 0.265 153 P C 1.048 178.317 177.300 -0.053 0.000 1.187 153 P CA 0.285 63.362 63.100 -0.038 0.000 0.766 153 P CB 0.343 32.031 31.700 -0.021 0.000 0.820 154 I N 1.683 122.208 120.570 -0.074 0.000 2.194 154 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 154 I C 2.059 178.139 176.117 -0.062 0.000 1.093 154 I CA 1.763 63.014 61.300 -0.082 0.000 1.355 154 I CB -0.606 37.334 38.000 -0.099 0.000 1.046 154 I HN 0.504 nan 8.210 nan 0.000 0.413 155 N N 1.659 120.329 118.700 -0.051 0.000 2.512 155 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 155 N C 1.376 176.864 175.510 -0.037 0.000 1.073 155 N CA 1.151 54.177 53.050 -0.041 0.000 0.911 155 N CB -0.227 38.239 38.487 -0.035 0.000 0.964 155 N HN 0.426 nan 8.380 nan 0.000 0.447 156 L N -0.459 120.744 121.223 -0.034 0.000 2.766 156 L HA 0.204 4.544 4.340 -0.001 0.000 0.242 156 L C 1.572 178.425 176.870 -0.028 0.000 1.136 156 L CA 0.006 54.828 54.840 -0.029 0.000 0.933 156 L CB 0.130 42.180 42.059 -0.014 0.000 1.241 156 L HN -0.009 nan 8.230 nan 0.000 0.522 157 T N 0.820 115.352 114.554 -0.035 0.000 2.708 157 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 157 T C 1.953 176.634 174.700 -0.032 0.000 1.037 157 T CA 1.404 63.483 62.100 -0.036 0.000 1.146 157 T CB -0.079 68.754 68.868 -0.059 0.000 0.865 157 T HN 0.199 nan 8.240 nan 0.000 0.435 158 L N 1.077 122.277 121.223 -0.038 0.000 2.056 158 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 158 L C 2.885 179.735 176.870 -0.034 0.000 1.078 158 L CA 1.487 56.306 54.840 -0.035 0.000 0.749 158 L CB -0.734 41.303 42.059 -0.036 0.000 0.901 158 L HN 0.480 nan 8.230 nan 0.000 0.433 159 E N -0.456 119.717 120.200 -0.046 0.000 2.204 159 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 159 E C 1.787 178.338 176.600 -0.081 0.000 0.989 159 E CA 1.632 57.992 56.400 -0.066 0.000 0.824 159 E CB -0.400 29.252 29.700 -0.080 0.000 0.756 159 E HN 0.320 nan 8.360 nan 0.000 0.477 160 T N 1.433 115.958 114.554 -0.048 0.000 2.812 160 T HA -0.011 4.338 4.350 -0.001 0.000 0.264 160 T C 1.906 176.642 174.700 0.061 0.000 1.042 160 T CA 1.078 63.178 62.100 -0.000 0.000 1.140 160 T CB -0.160 68.761 68.868 0.087 0.000 0.870 160 T HN 0.149 nan 8.240 nan 0.000 0.445 161 I N 0.975 121.566 120.570 0.034 0.000 2.179 161 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 161 I C 2.706 178.850 176.117 0.044 0.000 1.088 161 I CA 1.248 62.573 61.300 0.041 0.000 1.357 161 I CB -0.306 37.700 38.000 0.009 0.000 1.051 161 I HN 0.165 nan 8.210 nan 0.000 0.409 162 E N 1.302 121.508 120.200 0.010 0.000 2.097 162 E HA -0.276 4.073 4.350 -0.001 0.000 0.196 162 E C 2.230 178.836 176.600 0.011 0.000 1.000 162 E CA 1.516 57.917 56.400 0.002 0.000 0.804 162 E CB -0.226 29.459 29.700 -0.026 0.000 0.740 162 E HN 0.215 nan 8.360 nan 0.000 0.454 163 R N -0.459 120.032 120.500 -0.016 0.000 2.237 163 R HA -0.012 4.327 4.340 -0.001 0.000 0.219 163 R C 2.069 178.499 176.300 0.217 0.000 1.080 163 R CA 0.772 56.852 56.100 -0.034 0.000 0.995 163 R CB -0.125 29.961 30.300 -0.357 0.000 0.875 163 R HN 0.273 nan 8.270 nan 0.000 0.462 164 L N 0.183 121.568 121.223 0.270 0.000 2.313 164 L HA -0.063 4.277 4.340 -0.001 0.000 0.214 164 L C 2.412 179.440 176.870 0.263 0.000 1.119 164 L CA 0.769 55.834 54.840 0.375 0.000 0.809 164 L CB -0.305 41.897 42.059 0.238 0.000 0.933 164 L HN 0.144 nan 8.230 nan 0.000 0.449 165 K N 0.832 121.312 120.400 0.133 0.000 2.077 165 K HA -0.218 4.101 4.320 -0.001 0.000 0.213 165 K C -0.553 176.054 176.600 0.012 0.000 1.051 165 K CA 1.934 58.264 56.287 0.072 0.000 0.929 165 K CB -0.763 31.759 32.500 0.038 0.000 0.715 165 K HN 0.230 nan 8.250 nan 0.000 0.451 166 P HA -0.102 nan 4.420 nan 0.000 0.226 166 P C 0.176 177.270 177.300 -0.344 0.000 1.153 166 P CA 1.126 64.050 63.100 -0.292 0.000 0.777 166 P CB 0.047 31.450 31.700 -0.496 0.000 0.794 167 Y N -1.606 118.740 120.300 0.077 0.000 2.462 167 Y HA 0.223 4.772 4.550 -0.001 0.000 0.261 167 Y C 1.154 177.085 175.900 0.052 0.000 1.146 167 Y CA -0.384 57.754 58.100 0.062 0.000 1.283 167 Y CB -0.427 38.071 38.460 0.063 0.000 1.090 167 Y HN -0.170 nan 8.280 nan 0.000 0.526 168 L N 1.243 122.568 121.223 0.170 0.000 2.371 168 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 168 L C 0.464 177.429 176.870 0.158 0.000 1.124 168 L CA -0.409 54.514 54.840 0.139 0.000 0.816 168 L CB 1.061 43.192 42.059 0.121 0.000 1.129 168 L HN 0.094 nan 8.230 nan 0.000 0.448 169 T N -2.959 111.701 114.554 0.177 0.000 2.916 169 T HA 0.195 4.545 4.350 -0.001 0.000 0.292 169 T C 0.593 175.436 174.700 0.238 0.000 1.055 169 T CA -0.791 61.408 62.100 0.165 0.000 1.009 169 T CB 2.112 71.048 68.868 0.113 0.000 1.118 169 T HN 0.587 nan 8.240 nan 0.000 0.497 170 E N 1.540 121.831 120.200 0.152 0.000 2.160 170 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 170 E C 0.801 177.484 176.600 0.139 0.000 0.991 170 E CA 0.951 57.411 56.400 0.100 0.000 0.810 170 E CB -0.152 29.570 29.700 0.036 0.000 0.742 170 E HN 0.792 nan 8.360 nan 0.000 0.466 174 L N 4.700 125.919 121.223 -0.006 0.000 2.322 174 L HA 1.039 5.378 4.340 -0.001 0.000 0.281 174 L C -0.451 176.364 176.870 -0.091 0.000 1.014 174 L CA 0.486 55.253 54.840 -0.122 0.000 0.815 174 L CB 1.362 43.268 42.059 -0.256 0.000 1.247 174 L HN 0.970 nan 8.230 nan 0.000 0.421 175 A N 3.450 126.195 122.820 -0.125 0.000 2.609 175 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 175 A C -1.869 175.615 177.584 -0.168 0.000 1.096 175 A CA -0.421 51.512 52.037 -0.173 0.000 0.684 175 A CB 1.499 20.365 19.000 -0.224 0.000 1.282 175 A HN 0.731 nan 8.150 nan 0.000 0.412 176 D N -0.834 119.448 120.400 -0.197 0.000 2.592 176 D HA 0.524 5.163 4.640 -0.001 0.000 0.263 176 D C -0.666 175.482 176.300 -0.254 0.000 1.132 176 D CA -0.476 53.405 54.000 -0.199 0.000 0.996 176 D CB 1.050 41.752 40.800 -0.163 0.000 1.442 176 D HN 0.360 nan 8.370 nan 0.000 0.486 177 L N 0.054 121.118 121.223 -0.266 0.000 3.122 177 L HA 0.204 4.543 4.340 -0.001 0.000 0.274 177 L C 0.204 176.931 176.870 -0.238 0.000 1.222 177 L CA -0.346 54.311 54.840 -0.304 0.000 1.028 177 L CB 0.671 42.471 42.059 -0.432 0.000 1.386 177 L HN 0.280 nan 8.230 nan 0.000 0.578 178 T N -0.951 113.461 114.554 -0.236 0.000 2.926 178 T HA 0.037 4.386 4.350 -0.001 0.000 0.307 178 T C 1.364 175.807 174.700 -0.428 0.000 1.059 178 T CA -0.076 61.870 62.100 -0.257 0.000 1.122 178 T CB 1.752 70.499 68.868 -0.202 0.000 0.972 178 T HN 0.056 nan 8.240 nan 0.000 0.545 179 S N 0.604 116.009 115.700 -0.491 0.000 2.515 179 S HA 0.076 4.546 4.470 -0.001 0.000 0.231 179 S C 0.952 175.247 174.600 -0.508 0.000 0.987 179 S CA -0.028 57.646 58.200 -0.876 0.000 0.936 179 S CB -0.294 62.663 63.200 -0.405 0.000 0.766 179 S HN 0.702 nan 8.310 nan 0.000 0.528 180 V N -1.316 118.439 119.914 -0.265 0.000 2.769 180 V HA 0.644 4.763 4.120 -0.001 0.000 0.312 180 V C 0.186 176.201 176.094 -0.132 0.000 1.061 180 V CA -0.842 61.411 62.300 -0.077 0.000 0.931 180 V CB 2.098 33.886 31.823 -0.059 0.000 1.010 180 V HN -0.190 nan 8.190 nan 0.000 0.433 181 K N 1.538 121.893 120.400 -0.074 0.000 2.462 181 K HA 0.253 4.573 4.320 -0.001 0.000 0.201 181 K C 1.792 178.346 176.600 -0.078 0.000 1.268 181 K CA 0.206 56.393 56.287 -0.167 0.000 0.933 181 K CB 0.463 32.743 32.500 -0.366 0.000 1.162 181 K HN 0.771 nan 8.250 nan 0.000 0.527 182 R N 1.622 122.114 120.500 -0.013 0.000 2.075 182 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 182 R C 1.641 177.925 176.300 -0.026 0.000 1.126 182 R CA 1.452 57.547 56.100 -0.008 0.000 0.963 182 R CB 0.295 30.605 30.300 0.018 0.000 0.858 182 R HN 0.068 nan 8.270 nan 0.000 0.435 183 E N -0.507 119.674 120.200 -0.031 0.000 2.086 183 E HA -0.037 4.313 4.350 -0.001 0.000 0.190 183 E C -0.850 175.723 176.600 -0.045 0.000 0.975 183 E CA 0.593 56.972 56.400 -0.034 0.000 0.813 183 E CB -1.051 28.630 29.700 -0.033 0.000 0.768 183 E HN 0.398 nan 8.360 nan 0.000 0.457 184 P HA -0.134 nan 4.420 nan 0.000 0.215 184 P C 1.758 179.019 177.300 -0.065 0.000 1.153 184 P CA 0.775 63.833 63.100 -0.070 0.000 0.853 184 P CB -0.007 31.634 31.700 -0.099 0.000 0.788 185 L N -0.170 121.010 121.223 -0.072 0.000 2.017 185 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 185 L C 2.293 179.139 176.870 -0.041 0.000 1.073 185 L CA 2.119 56.920 54.840 -0.064 0.000 0.745 185 L CB -1.530 40.487 42.059 -0.069 0.000 0.894 185 L HN -0.118 nan 8.230 nan 0.000 0.432 186 A N -0.857 121.942 122.820 -0.035 0.000 1.948 186 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 186 A C 1.676 179.249 177.584 -0.018 0.000 1.177 186 A CA 1.527 53.548 52.037 -0.026 0.000 0.636 186 A CB -0.528 18.458 19.000 -0.024 0.000 0.815 186 A HN 0.413 nan 8.150 nan 0.000 0.449 190 E N 1.382 121.591 120.200 0.014 0.000 2.072 190 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 190 E C 1.790 178.409 176.600 0.031 0.000 0.982 190 E CA 1.935 58.342 56.400 0.012 0.000 0.803 190 E CB 0.432 30.134 29.700 0.003 0.000 0.755 190 E HN 0.335 nan 8.360 nan 0.000 0.453 191 V N -1.223 118.725 119.914 0.056 0.000 3.608 191 V HA 0.159 4.278 4.120 -0.001 0.000 0.269 191 V C 0.157 176.338 176.094 0.144 0.000 1.245 191 V CA 0.361 62.707 62.300 0.076 0.000 1.138 191 V CB -0.236 31.625 31.823 0.063 0.000 0.841 191 V HN 0.206 nan 8.190 nan 0.000 0.451 192 H N 0.219 119.305 119.070 0.027 0.000 2.600 192 H HA 0.577 5.133 4.556 -0.000 0.000 0.357 192 H C 0.879 176.238 175.328 0.051 0.000 1.106 192 H CA 0.304 56.380 56.048 0.046 0.000 1.193 192 H CB 2.351 32.145 29.762 0.053 0.000 1.594 192 H HN 0.200 nan 8.280 nan 0.000 0.526 193 T N 0.423 114.791 114.554 -0.310 0.000 3.044 193 T HA 0.298 4.648 4.350 -0.001 0.000 0.250 193 T C 1.110 175.662 174.700 -0.246 0.000 1.081 193 T CA 0.209 62.186 62.100 -0.204 0.000 1.040 193 T CB 0.149 68.973 68.868 -0.072 0.000 0.962 193 T HN 0.528 nan 8.240 nan 0.000 0.506 194 G N 1.122 109.438 108.800 -0.806 0.000 2.543 194 G HA2 0.602 4.562 3.960 -0.001 0.000 0.267 194 G HA3 0.602 4.562 3.960 -0.001 0.000 0.267 194 G C -0.020 174.968 174.900 0.147 0.000 1.406 194 G CA -0.637 44.304 45.100 -0.264 0.000 1.048 194 G HN 0.585 nan 8.290 nan 0.000 0.548 195 A N -1.414 121.697 122.820 0.485 0.000 2.540 195 A HA 0.476 4.796 4.320 -0.001 0.000 0.239 195 A C -0.312 177.528 177.584 0.427 0.000 1.061 195 A CA 0.195 52.558 52.037 0.542 0.000 0.758 195 A CB 0.151 19.465 19.000 0.523 0.000 0.991 195 A HN 0.915 nan 8.150 nan 0.000 0.502 196 V N 3.627 123.730 119.914 0.316 0.000 2.623 196 V HA 0.531 4.650 4.120 -0.001 0.000 0.304 196 V C -0.800 175.278 176.094 -0.027 0.000 1.054 196 V CA -0.440 61.945 62.300 0.142 0.000 0.882 196 V CB 1.504 33.388 31.823 0.101 0.000 1.002 196 V HN 0.907 nan 8.190 nan 0.000 0.424 197 L N 4.262 125.321 121.223 -0.273 0.000 2.409 197 L HA 0.943 5.282 4.340 -0.001 0.000 0.272 197 L C 0.191 176.864 176.870 -0.327 0.000 0.980 197 L CA 0.119 54.640 54.840 -0.532 0.000 0.826 197 L CB 1.938 43.299 42.059 -1.163 0.000 1.268 197 L HN 0.704 nan 8.230 nan 0.000 0.407 198 G N 5.685 114.334 108.800 -0.252 0.000 2.325 198 G HA2 0.592 4.551 3.960 -0.001 0.000 0.298 198 G HA3 0.592 4.551 3.960 -0.001 0.000 0.298 198 G C -1.094 173.673 174.900 -0.221 0.000 1.134 198 G CA -0.447 44.523 45.100 -0.216 0.000 0.876 198 G HN 0.619 nan 8.290 nan 0.000 0.452 199 L N 1.448 122.541 121.223 -0.217 0.000 2.370 199 L HA 0.491 4.831 4.340 -0.001 0.000 0.266 199 L C -0.463 176.335 176.870 -0.120 0.000 1.002 199 L CA -0.979 53.759 54.840 -0.171 0.000 0.818 199 L CB 2.775 44.716 42.059 -0.197 0.000 1.325 199 L HN 0.687 nan 8.230 nan 0.000 0.418 200 H N 2.902 121.859 119.070 -0.188 0.000 2.991 200 H HA 0.377 4.932 4.556 -0.001 0.000 0.304 200 H C -2.644 172.609 175.328 -0.124 0.000 1.040 200 H CA -1.869 54.086 56.048 -0.156 0.000 1.410 200 H CB 2.105 31.820 29.762 -0.079 0.000 1.529 200 H HN 0.325 nan 8.280 nan 0.000 0.509 204 G N -0.264 108.724 108.800 0.312 0.000 2.522 204 G HA2 0.558 4.517 3.960 -0.001 0.000 0.304 204 G HA3 0.558 4.517 3.960 -0.001 0.000 0.304 204 G C 0.385 175.469 174.900 0.306 0.000 1.210 204 G CA -0.607 44.624 45.100 0.218 0.000 0.960 204 G HN 1.382 nan 8.290 nan 0.000 0.497 205 A N -0.388 122.559 122.820 0.213 0.000 2.209 205 A HA 0.055 4.375 4.320 -0.001 0.000 0.212 205 A C 1.670 179.356 177.584 0.171 0.000 1.158 205 A CA 1.580 53.745 52.037 0.215 0.000 0.742 205 A CB -0.183 18.916 19.000 0.165 0.000 0.790 205 A HN 0.648 nan 8.150 nan 0.000 0.472 206 D N 0.512 121.000 120.400 0.146 0.000 2.340 206 D HA 0.021 4.661 4.640 -0.001 0.000 0.220 206 D C 0.730 177.084 176.300 0.089 0.000 1.039 206 D CA -0.262 53.802 54.000 0.106 0.000 0.866 206 D CB -0.871 39.983 40.800 0.090 0.000 0.913 206 D HN 0.637 nan 8.370 nan 0.000 0.523 207 I N -2.237 118.389 120.570 0.094 0.000 2.815 207 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 207 I C 1.241 177.381 176.117 0.038 0.000 1.209 207 I CA -0.328 60.989 61.300 0.028 0.000 1.431 207 I CB 0.821 38.763 38.000 -0.096 0.000 1.351 207 I HN -0.165 nan 8.210 nan 0.000 0.585 208 A N 4.151 126.987 122.820 0.026 0.000 2.132 208 A HA 0.266 4.586 4.320 -0.001 0.000 0.213 208 A C 1.090 178.711 177.584 0.063 0.000 1.154 208 A CA 0.913 52.975 52.037 0.041 0.000 0.753 208 A CB -0.400 18.618 19.000 0.030 0.000 0.826 208 A HN 1.038 nan 8.150 nan 0.000 0.469 212 K N -0.332 120.054 120.400 -0.023 0.000 3.547 212 K HA -0.141 4.179 4.320 -0.001 0.000 0.309 212 K C 0.386 176.974 176.600 -0.020 0.000 1.324 212 K CA 2.000 58.282 56.287 -0.008 0.000 0.988 212 K CB -2.114 30.390 32.500 0.006 0.000 1.261 212 K HN 1.065 nan 8.250 nan 0.000 0.444 213 Q N -0.166 119.584 119.800 -0.083 0.000 2.340 213 Q HA 0.459 4.798 4.340 -0.001 0.000 0.249 213 Q C 0.451 176.495 176.000 0.074 0.000 0.957 213 Q CA -0.149 55.607 55.803 -0.078 0.000 0.882 213 Q CB 1.250 29.702 28.738 -0.477 0.000 1.235 213 Q HN 0.255 nan 8.270 nan 0.000 0.439 214 V N 2.093 122.123 119.914 0.193 0.000 2.435 214 V HA 0.355 4.475 4.120 -0.001 0.000 0.290 214 V C -0.168 176.073 176.094 0.245 0.000 1.030 214 V CA -0.660 61.748 62.300 0.179 0.000 0.881 214 V CB 1.944 33.831 31.823 0.108 0.000 0.983 214 V HN 0.472 nan 8.190 nan 0.000 0.445 215 V N 5.588 125.618 119.914 0.193 0.000 2.409 215 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 215 V C -0.073 176.080 176.094 0.098 0.000 1.020 215 V CA -0.678 61.707 62.300 0.140 0.000 0.848 215 V CB 1.857 33.787 31.823 0.177 0.000 0.990 215 V HN 0.618 nan 8.190 nan 0.000 0.430 216 V N 5.425 125.383 119.914 0.074 0.000 2.583 216 V HA 0.397 4.517 4.120 -0.001 0.000 0.287 216 V C 0.416 176.531 176.094 0.034 0.000 1.051 216 V CA -0.393 61.974 62.300 0.112 0.000 1.010 216 V CB 1.120 33.070 31.823 0.212 0.000 0.988 216 V HN 0.885 nan 8.190 nan 0.000 0.478 217 R N 3.739 124.255 120.500 0.026 0.000 2.343 217 R HA 0.592 4.931 4.340 -0.001 0.000 0.320 217 R C -1.674 174.609 176.300 -0.028 0.000 0.956 217 R CA -0.370 55.710 56.100 -0.032 0.000 0.836 217 R CB 1.179 31.464 30.300 -0.026 0.000 1.151 217 R HN 0.767 nan 8.270 nan 0.000 0.450 218 C N 3.854 123.114 119.300 -0.068 0.000 2.344 218 C HA 0.348 4.808 4.460 -0.001 0.000 0.326 218 C C -0.792 174.170 174.990 -0.046 0.000 1.201 218 C CA -1.116 57.873 59.018 -0.048 0.000 1.410 218 C CB 1.004 28.696 27.740 -0.081 0.000 2.070 218 C HN 0.754 nan 8.230 nan 0.000 0.445 219 D N 1.661 122.070 120.400 0.015 0.000 2.390 219 D HA 0.329 4.969 4.640 -0.001 0.000 0.249 219 D C 0.890 177.213 176.300 0.039 0.000 1.144 219 D CA 0.484 54.538 54.000 0.090 0.000 0.880 219 D CB 1.564 42.437 40.800 0.121 0.000 1.182 219 D HN 0.762 nan 8.370 nan 0.000 0.451 220 G N 2.323 111.157 108.800 0.057 0.000 2.724 220 G HA2 0.041 4.000 3.960 -0.001 0.000 0.217 220 G HA3 0.041 4.000 3.960 -0.001 0.000 0.217 220 G C 0.251 175.140 174.900 -0.019 0.000 1.251 220 G CA 0.080 45.184 45.100 0.006 0.000 0.867 220 G HN 0.420 nan 8.290 nan 0.000 0.590 221 R N -1.700 118.812 120.500 0.019 0.000 2.536 221 R HA 0.384 4.724 4.340 -0.001 0.000 0.269 221 R C -1.296 174.965 176.300 -0.065 0.000 1.113 221 R CA -0.765 55.200 56.100 -0.224 0.000 0.948 221 R CB 0.852 30.872 30.300 -0.466 0.000 1.237 221 R HN 0.179 nan 8.270 nan 0.000 0.441 222 F N 2.725 122.675 119.950 -0.000 0.000 2.890 222 F HA -0.133 4.394 4.527 -0.001 0.000 0.333 222 F C -1.809 173.762 175.800 -0.381 0.000 1.012 222 F CA 0.167 58.108 58.000 -0.097 0.000 1.090 222 F CB -1.089 37.897 39.000 -0.024 0.000 1.281 222 F HN 0.587 nan 8.300 nan 0.000 0.786 223 P HA -0.194 nan 4.420 nan 0.000 0.220 223 P C 1.625 178.493 177.300 -0.719 0.000 1.148 223 P CA 2.045 64.504 63.100 -1.069 0.000 0.803 223 P CB 0.112 31.548 31.700 -0.441 0.000 0.782 224 E N 1.485 121.510 120.200 -0.292 0.000 2.171 224 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 224 E C 1.746 178.287 176.600 -0.099 0.000 0.997 224 E CA 1.205 57.517 56.400 -0.147 0.000 0.810 224 E CB -0.933 28.728 29.700 -0.064 0.000 0.738 224 E HN 0.315 nan 8.360 nan 0.000 0.467 225 R N 0.022 120.458 120.500 -0.107 0.000 2.236 225 R HA -0.057 4.283 4.340 -0.001 0.000 0.208 225 R C 1.110 177.545 176.300 0.225 0.000 1.036 225 R CA 1.305 57.446 56.100 0.069 0.000 1.001 225 R CB -0.182 30.188 30.300 0.116 0.000 0.896 225 R HN 0.441 nan 8.270 nan 0.000 0.464 226 Y N -2.336 118.016 120.300 0.086 0.000 2.588 226 Y HA 0.357 4.907 4.550 -0.000 0.000 0.247 226 Y C 1.397 177.109 175.900 -0.312 0.000 1.157 226 Y CA -0.878 57.122 58.100 -0.166 0.000 1.215 226 Y CB -0.158 38.190 38.460 -0.187 0.000 1.245 226 Y HN -0.208 nan 8.280 nan 0.000 0.534 227 E N 2.286 122.450 120.200 -0.059 0.000 2.130 227 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 227 E C 1.932 178.509 176.600 -0.038 0.000 0.998 227 E CA 2.493 58.873 56.400 -0.033 0.000 0.806 227 E CB -0.645 29.047 29.700 -0.012 0.000 0.738 227 E HN 0.674 nan 8.360 nan 0.000 0.459 228 W N 0.358 121.676 121.300 0.029 0.000 2.325 228 W HA -0.218 4.442 4.660 -0.001 0.000 0.299 228 W C 1.601 178.112 176.519 -0.013 0.000 1.215 228 W CA 0.909 58.264 57.345 0.017 0.000 1.244 228 W CB -1.162 28.317 29.460 0.033 0.000 1.140 228 W HN 0.225 nan 8.180 nan 0.000 0.523 229 L N 1.568 122.111 121.223 -1.133 0.000 2.131 229 L HA 0.006 4.346 4.340 -0.001 0.000 0.206 229 L C 2.602 179.139 176.870 -0.555 0.000 1.087 229 L CA 1.570 55.709 54.840 -1.167 0.000 0.767 229 L CB -0.995 40.153 42.059 -1.518 0.000 0.917 229 L HN -0.056 nan 8.230 nan 0.000 0.441 230 L N -0.726 120.275 121.223 -0.371 0.000 2.083 230 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 230 L C 2.448 179.192 176.870 -0.211 0.000 1.083 230 L CA 1.422 56.127 54.840 -0.224 0.000 0.752 230 L CB -0.602 41.395 42.059 -0.103 0.000 0.899 230 L HN 0.339 nan 8.230 nan 0.000 0.433 231 E N -0.433 119.669 120.200 -0.163 0.000 2.107 231 E HA -0.253 4.097 4.350 -0.001 0.000 0.191 231 E C 2.137 178.621 176.600 -0.193 0.000 0.982 231 E CA 0.781 57.112 56.400 -0.115 0.000 0.809 231 E CB 0.023 29.715 29.700 -0.014 0.000 0.756 231 E HN 0.330 nan 8.360 nan 0.000 0.459 232 Q N 1.115 120.766 119.800 -0.248 0.000 2.084 232 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 232 Q C 1.916 177.271 176.000 -1.076 0.000 0.978 232 Q CA 1.292 56.852 55.803 -0.405 0.000 0.844 232 Q CB -0.132 28.499 28.738 -0.178 0.000 0.898 232 Q HN 0.292 nan 8.270 nan 0.000 0.426 233 I N 0.111 120.062 120.570 -1.031 0.000 2.286 233 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 233 I C 2.299 178.042 176.117 -0.623 0.000 1.115 233 I CA 1.353 61.982 61.300 -1.118 0.000 1.392 233 I CB -0.274 37.422 38.000 -0.506 0.000 1.065 233 I HN 0.324 nan 8.210 nan 0.000 0.418 234 Q N 0.166 119.735 119.800 -0.384 0.000 2.167 234 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 234 Q C 2.345 178.251 176.000 -0.157 0.000 0.970 234 Q CA 1.036 56.723 55.803 -0.194 0.000 0.855 234 Q CB 0.084 28.753 28.738 -0.116 0.000 0.911 234 Q HN 0.468 nan 8.270 nan 0.000 0.438 235 I N -0.131 120.298 120.570 -0.234 0.000 2.264 235 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 235 I C 1.669 177.802 176.117 0.027 0.000 1.111 235 I CA 1.278 62.537 61.300 -0.069 0.000 1.382 235 I CB -0.852 37.135 38.000 -0.023 0.000 1.060 235 I HN 0.434 nan 8.210 nan 0.000 0.418 236 W N 0.653 121.798 121.300 -0.259 0.000 2.595 236 W HA 0.143 4.803 4.660 -0.000 0.000 0.257 236 W C 1.851 178.278 176.519 -0.152 0.000 1.267 236 W CA 1.198 58.285 57.345 -0.429 0.000 1.300 236 W CB -1.144 27.965 29.460 -0.586 0.000 1.120 236 W HN 0.414 nan 8.180 nan 0.000 0.618 237 G N -1.364 107.480 108.800 0.073 0.000 2.205 237 G HA2 0.006 3.965 3.960 -0.001 0.000 0.180 237 G HA3 0.006 3.965 3.960 -0.001 0.000 0.180 237 G C 0.431 175.331 174.900 0.000 0.000 1.004 237 G CA -0.313 44.817 45.100 0.051 0.000 0.670 237 G HN 0.408 nan 8.290 nan 0.000 0.496 238 A N 0.327 123.131 122.820 -0.026 0.000 2.332 238 A HA 0.651 4.971 4.320 -0.001 0.000 0.258 238 A C 0.530 178.115 177.584 0.002 0.000 1.087 238 A CA 0.220 52.245 52.037 -0.020 0.000 0.802 238 A CB 0.678 19.684 19.000 0.009 0.000 1.042 238 A HN 0.323 nan 8.150 nan 0.000 0.489 239 K N 1.502 121.925 120.400 0.037 0.000 2.159 239 K HA 0.439 4.758 4.320 -0.001 0.000 0.266 239 K C -1.105 175.543 176.600 0.080 0.000 0.975 239 K CA -0.460 55.861 56.287 0.057 0.000 0.865 239 K CB 0.624 33.172 32.500 0.079 0.000 1.087 239 K HN 0.564 nan 8.250 nan 0.000 0.446 240 I N 4.520 125.128 120.570 0.064 0.000 2.359 240 I HA 0.220 4.390 4.170 -0.001 0.000 0.294 240 I C -0.523 175.667 176.117 0.120 0.000 0.987 240 I CA -0.693 60.646 61.300 0.065 0.000 1.225 240 I CB 0.654 38.655 38.000 0.002 0.000 1.366 240 I HN 0.578 nan 8.210 nan 0.000 0.466 241 Y N 5.261 125.576 120.300 0.025 0.000 2.376 241 Y HA 0.360 4.909 4.550 -0.001 0.000 0.340 241 Y C -0.011 175.909 175.900 0.034 0.000 0.965 241 Y CA -0.545 57.574 58.100 0.030 0.000 1.078 241 Y CB 1.669 40.151 38.460 0.037 0.000 1.193 241 Y HN 0.580 nan 8.280 nan 0.000 0.452 242 Q N 3.859 123.415 119.800 -0.407 0.000 2.256 242 Q HA 0.645 4.984 4.340 -0.001 0.000 0.257 242 Q C -1.025 174.910 176.000 -0.108 0.000 0.936 242 Q CA -0.468 55.223 55.803 -0.187 0.000 0.903 242 Q CB 1.320 29.944 28.738 -0.192 0.000 1.263 242 Q HN 0.838 nan 8.270 nan 0.000 0.440 243 T N -0.078 114.498 114.554 0.037 0.000 2.787 243 T HA 0.435 4.785 4.350 -0.001 0.000 0.297 243 T C -0.598 174.142 174.700 0.067 0.000 1.221 243 T CA -1.050 61.104 62.100 0.091 0.000 1.006 243 T CB 0.756 69.745 68.868 0.200 0.000 1.328 243 T HN 0.782 nan 8.240 nan 0.000 0.509 244 N N 0.136 118.879 118.700 0.072 0.000 2.445 244 N HA 0.525 5.265 4.740 -0.001 0.000 0.264 244 N C 1.440 177.002 175.510 0.086 0.000 1.227 244 N CA -0.187 52.897 53.050 0.055 0.000 0.963 244 N CB 0.594 39.105 38.487 0.039 0.000 1.188 244 N HN 0.863 nan 8.380 nan 0.000 0.491 245 A N 0.499 123.350 122.820 0.052 0.000 1.972 245 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 245 A C 1.923 179.582 177.584 0.125 0.000 1.169 245 A CA 1.729 53.804 52.037 0.062 0.000 0.635 245 A CB -1.377 17.622 19.000 -0.002 0.000 0.810 245 A HN 0.815 nan 8.150 nan 0.000 0.446 246 T N -0.461 114.147 114.554 0.090 0.000 2.737 246 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 246 T C 1.914 176.695 174.700 0.134 0.000 1.038 246 T CA 1.720 63.873 62.100 0.089 0.000 1.144 246 T CB -0.197 68.698 68.868 0.044 0.000 0.866 246 T HN 0.635 nan 8.240 nan 0.000 0.434 247 E N 0.705 120.989 120.200 0.140 0.000 2.106 247 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 247 E C 1.995 178.713 176.600 0.198 0.000 0.984 247 E CA 1.068 57.575 56.400 0.179 0.000 0.806 247 E CB -0.360 29.430 29.700 0.150 0.000 0.750 247 E HN 0.628 nan 8.360 nan 0.000 0.458 248 H N 0.425 119.565 119.070 0.116 0.000 2.290 248 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 248 H C 1.136 176.527 175.328 0.105 0.000 1.087 248 H CA 2.096 58.211 56.048 0.112 0.000 1.291 248 H CB -0.107 29.712 29.762 0.096 0.000 1.369 248 H HN 0.173 nan 8.280 nan 0.000 0.492 249 D N -0.513 119.981 120.400 0.157 0.000 2.144 249 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 249 D C 2.260 178.576 176.300 0.026 0.000 0.984 249 D CA 1.385 55.430 54.000 0.075 0.000 0.834 249 D CB -0.651 40.236 40.800 0.145 0.000 0.955 249 D HN 0.544 nan 8.370 nan 0.000 0.465 250 H N 0.679 119.752 119.070 0.006 0.000 2.319 250 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 250 H C 0.413 175.787 175.328 0.076 0.000 1.092 250 H CA 1.350 57.420 56.048 0.037 0.000 1.302 250 H CB -0.247 29.561 29.762 0.077 0.000 1.373 250 H HN 0.059 nan 8.280 nan 0.000 0.497 254 Y N 1.330 121.541 120.300 -0.148 0.000 2.343 254 Y HA 0.454 5.004 4.550 -0.001 0.000 0.294 254 Y C 2.170 178.001 175.900 -0.115 0.000 1.122 254 Y CA 0.249 58.275 58.100 -0.124 0.000 1.173 254 Y CB -0.244 38.135 38.460 -0.134 0.000 1.077 254 Y HN 0.176 nan 8.280 nan 0.000 0.542 255 I N -0.338 120.239 120.570 0.012 0.000 2.286 255 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 255 I C 1.983 178.015 176.117 -0.141 0.000 1.104 255 I CA 1.592 62.866 61.300 -0.043 0.000 1.397 255 I CB -0.180 37.796 38.000 -0.040 0.000 1.072 255 I HN 0.296 nan 8.210 nan 0.000 0.417 256 Q N -0.092 119.628 119.800 -0.132 0.000 2.525 256 Q HA 0.179 4.519 4.340 -0.001 0.000 0.203 256 Q C 2.408 178.334 176.000 -0.123 0.000 0.947 256 Q CA 0.775 56.467 55.803 -0.185 0.000 0.881 256 Q CB -0.151 28.642 28.738 0.092 0.000 1.049 256 Q HN 0.397 nan 8.270 nan 0.000 0.600 257 A N 1.552 124.352 122.820 -0.033 0.000 1.851 257 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 257 A C 2.094 179.699 177.584 0.035 0.000 1.195 257 A CA 1.551 53.598 52.037 0.017 0.000 0.622 257 A CB -0.895 18.069 19.000 -0.060 0.000 0.831 257 A HN 0.322 nan 8.150 nan 0.000 0.444 258 L N -0.475 120.719 121.223 -0.049 0.000 1.989 258 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 258 L C 2.400 179.316 176.870 0.075 0.000 1.071 258 L CA 2.728 57.575 54.840 0.011 0.000 0.749 258 L CB -0.737 41.301 42.059 -0.036 0.000 0.890 258 L HN 0.391 nan 8.230 nan 0.000 0.431 259 R N -1.125 119.348 120.500 -0.045 0.000 2.066 259 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 259 R C 2.394 178.697 176.300 0.005 0.000 1.131 259 R CA 1.761 57.819 56.100 -0.071 0.000 0.955 259 R CB -0.717 29.463 30.300 -0.199 0.000 0.851 259 R HN 0.579 nan 8.270 nan 0.000 0.432 260 H N -0.998 118.144 119.070 0.121 0.000 2.389 260 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 260 H C 1.757 177.159 175.328 0.123 0.000 1.081 260 H CA 1.394 57.491 56.048 0.081 0.000 1.345 260 H CB -0.606 29.259 29.762 0.171 0.000 1.393 260 H HN 0.217 nan 8.280 nan 0.000 0.520 261 F N 1.416 121.476 119.950 0.183 0.000 2.102 261 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 261 F C 2.780 178.728 175.800 0.247 0.000 1.105 261 F CA 1.529 59.645 58.000 0.193 0.000 1.239 261 F CB -0.291 38.784 39.000 0.124 0.000 0.991 261 F HN 0.045 nan 8.300 nan 0.000 0.474 262 S N -0.812 115.027 115.700 0.232 0.000 2.368 262 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 262 S C 2.039 176.682 174.600 0.070 0.000 1.030 262 S CA 2.050 60.342 58.200 0.154 0.000 0.999 262 S CB -0.758 62.565 63.200 0.206 0.000 0.844 262 S HN 0.539 nan 8.310 nan 0.000 0.459 263 T N 1.583 116.192 114.554 0.091 0.000 2.746 263 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 263 T C 1.336 176.093 174.700 0.096 0.000 1.039 263 T CA 1.475 63.624 62.100 0.080 0.000 1.142 263 T CB -0.602 68.303 68.868 0.062 0.000 0.866 263 T HN 0.539 nan 8.240 nan 0.000 0.444 264 F N 2.500 122.398 119.950 -0.088 0.000 2.069 264 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 264 F C 2.464 178.265 175.800 0.001 0.000 1.113 264 F CA 1.249 59.236 58.000 -0.022 0.000 1.214 264 F CB -0.773 38.133 39.000 -0.155 0.000 0.978 264 F HN 0.146 nan 8.300 nan 0.000 0.474 265 A N 0.400 123.030 122.820 -0.318 0.000 1.972 265 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 265 A C 2.125 179.581 177.584 -0.214 0.000 1.169 265 A CA 1.782 53.588 52.037 -0.385 0.000 0.635 265 A CB -0.996 17.805 19.000 -0.333 0.000 0.810 265 A HN 0.605 nan 8.150 nan 0.000 0.446 266 N N -0.178 118.468 118.700 -0.090 0.000 2.188 266 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 266 N C 1.854 177.355 175.510 -0.016 0.000 1.018 266 N CA 1.323 54.367 53.050 -0.011 0.000 0.858 266 N CB -0.294 38.221 38.487 0.047 0.000 0.989 266 N HN 0.507 nan 8.380 nan 0.000 0.426 267 G N 1.467 110.251 108.800 -0.027 0.000 2.403 267 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 267 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 267 G C 1.592 176.275 174.900 -0.361 0.000 1.154 267 G CA 0.087 45.093 45.100 -0.156 0.000 0.784 267 G HN 0.148 nan 8.290 nan 0.000 0.538 268 L N 0.410 121.380 121.223 -0.421 0.000 2.013 268 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 268 L C 2.454 179.174 176.870 -0.249 0.000 1.073 268 L CA 2.491 57.072 54.840 -0.431 0.000 0.753 268 L CB -0.880 40.816 42.059 -0.605 0.000 0.890 268 L HN 0.453 nan 8.230 nan 0.000 0.432 269 H N -1.303 117.615 119.070 -0.253 0.000 2.326 269 H HA -0.155 4.400 4.556 -0.001 0.000 0.301 269 H C 2.199 177.433 175.328 -0.155 0.000 1.081 269 H CA 1.968 57.907 56.048 -0.182 0.000 1.334 269 H CB 0.093 29.757 29.762 -0.162 0.000 1.385 269 H HN 0.338 nan 8.280 nan 0.000 0.504 270 L N 1.548 122.646 121.223 -0.208 0.000 2.042 270 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 270 L C 2.902 179.623 176.870 -0.249 0.000 1.076 270 L CA 2.074 56.782 54.840 -0.219 0.000 0.749 270 L CB -0.990 41.002 42.059 -0.111 0.000 0.893 270 L HN 0.413 nan 8.230 nan 0.000 0.432 271 S N -1.662 113.883 115.700 -0.258 0.000 2.500 271 S HA -0.181 4.288 4.470 -0.001 0.000 0.239 271 S C 1.718 176.193 174.600 -0.209 0.000 0.989 271 S CA 1.026 59.084 58.200 -0.236 0.000 0.951 271 S CB -0.455 62.583 63.200 -0.270 0.000 0.759 271 S HN 0.548 nan 8.310 nan 0.000 0.523 272 K N 0.242 120.494 120.400 -0.246 0.000 2.374 272 K HA 0.233 4.553 4.320 -0.001 0.000 0.196 272 K C 0.173 176.641 176.600 -0.220 0.000 1.023 272 K CA -0.076 56.083 56.287 -0.213 0.000 1.103 272 K CB 0.227 32.601 32.500 -0.211 0.000 0.848 272 K HN 0.338 nan 8.250 nan 0.000 0.528 273 Q N 1.213 120.862 119.800 -0.252 0.000 2.260 273 Q HA 0.152 4.491 4.340 -0.001 0.000 0.242 273 Q C -2.183 173.735 176.000 -0.136 0.000 0.932 273 Q CA -2.129 53.547 55.803 -0.211 0.000 0.891 273 Q CB 0.386 28.986 28.738 -0.229 0.000 1.222 273 Q HN 0.005 nan 8.270 nan 0.000 0.453 274 P HA 0.228 nan 4.420 nan 0.000 0.225 274 P C -0.641 176.618 177.300 -0.069 0.000 1.813 274 P CA 0.167 63.221 63.100 -0.077 0.000 1.013 274 P CB -0.496 31.166 31.700 -0.063 0.000 1.961 275 I N -1.852 118.674 120.570 -0.074 0.000 2.994 275 I HA 0.610 4.780 4.170 -0.001 0.000 0.306 275 I C -1.452 174.629 176.117 -0.060 0.000 1.195 275 I CA -1.525 59.737 61.300 -0.063 0.000 1.001 275 I CB 2.628 40.589 38.000 -0.065 0.000 1.244 275 I HN -0.198 nan 8.210 nan 0.000 0.437 276 N N 2.504 121.174 118.700 -0.049 0.000 2.407 276 N HA 0.352 5.092 4.740 -0.001 0.000 0.277 276 N C 0.185 175.671 175.510 -0.039 0.000 0.995 276 N CA -0.736 52.287 53.050 -0.044 0.000 0.903 276 N CB 1.861 40.327 38.487 -0.036 0.000 1.218 276 N HN 0.805 nan 8.380 nan 0.000 0.487 277 L N 4.603 125.802 121.223 -0.040 0.000 2.012 277 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 277 L C 1.978 178.836 176.870 -0.020 0.000 1.073 277 L CA 2.342 57.163 54.840 -0.030 0.000 0.748 277 L CB -1.034 41.006 42.059 -0.032 0.000 0.891 277 L HN 0.773 nan 8.230 nan 0.000 0.431 278 A N -0.621 122.188 122.820 -0.018 0.000 1.948 278 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 278 A C 2.063 179.639 177.584 -0.014 0.000 1.177 278 A CA 2.245 54.275 52.037 -0.013 0.000 0.636 278 A CB -0.967 18.026 19.000 -0.012 0.000 0.815 278 A HN 0.642 nan 8.150 nan 0.000 0.449 279 N N -0.045 118.643 118.700 -0.021 0.000 2.188 279 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 279 N C 1.545 177.039 175.510 -0.026 0.000 1.018 279 N CA 1.306 54.342 53.050 -0.024 0.000 0.858 279 N CB -0.352 38.118 38.487 -0.028 0.000 0.989 279 N HN 0.502 nan 8.380 nan 0.000 0.426 280 L N 0.137 121.344 121.223 -0.026 0.000 2.046 280 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 280 L C 1.933 178.794 176.870 -0.015 0.000 1.077 280 L CA 0.925 55.749 54.840 -0.027 0.000 0.747 280 L CB -0.560 41.487 42.059 -0.020 0.000 0.896 280 L HN 0.202 nan 8.230 nan 0.000 0.432 281 L N -0.091 121.130 121.223 -0.003 0.000 2.083 281 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 281 L C 2.840 179.714 176.870 0.007 0.000 1.083 281 L CA 1.073 55.919 54.840 0.011 0.000 0.752 281 L CB -0.666 41.401 42.059 0.013 0.000 0.899 281 L HN 0.237 nan 8.230 nan 0.000 0.433 282 A N -0.217 122.600 122.820 -0.005 0.000 2.015 282 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 282 A C 2.104 179.680 177.584 -0.013 0.000 1.163 282 A CA 1.167 53.200 52.037 -0.006 0.000 0.646 282 A CB -0.475 18.518 19.000 -0.011 0.000 0.806 282 A HN 0.418 nan 8.150 nan 0.000 0.448 283 L N -0.300 120.907 121.223 -0.027 0.000 2.558 283 L HA 0.100 4.440 4.340 -0.001 0.000 0.225 283 L C 0.261 177.100 176.870 -0.052 0.000 1.128 283 L CA -0.116 54.695 54.840 -0.049 0.000 0.868 283 L CB 0.134 42.146 42.059 -0.078 0.000 1.006 283 L HN 0.091 nan 8.230 nan 0.000 0.454 284 S N 0.243 115.937 115.700 -0.009 0.000 2.438 284 S HA 0.284 4.754 4.470 -0.001 0.000 0.293 284 S C 0.479 175.134 174.600 0.091 0.000 1.141 284 S CA -0.674 57.557 58.200 0.052 0.000 1.080 284 S CB 1.219 64.474 63.200 0.090 0.000 0.978 284 S HN 0.325 nan 8.310 nan 0.000 0.479 285 S N 4.113 119.900 115.700 0.145 0.000 2.606 285 S HA 0.227 4.696 4.470 -0.001 0.000 0.257 285 S C -1.897 172.778 174.600 0.124 0.000 1.327 285 S CA -0.920 57.358 58.200 0.131 0.000 0.984 285 S CB -0.295 63.000 63.200 0.159 0.000 0.941 285 S HN 0.320 nan 8.310 nan 0.000 0.576 286 P HA -0.124 nan 4.420 nan 0.000 0.216 286 P C 1.531 178.855 177.300 0.040 0.000 1.153 286 P CA 0.710 63.843 63.100 0.054 0.000 0.858 286 P CB -0.093 31.629 31.700 0.037 0.000 0.789 287 I N -2.208 118.371 120.570 0.016 0.000 2.286 287 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 287 I C 1.939 177.986 176.117 -0.118 0.000 1.115 287 I CA 1.623 62.877 61.300 -0.076 0.000 1.392 287 I CB -0.726 37.181 38.000 -0.154 0.000 1.065 287 I HN -0.109 nan 8.210 nan 0.000 0.418 288 Y N 0.274 120.586 120.300 0.019 0.000 2.314 288 Y HA -0.087 4.463 4.550 -0.001 0.000 0.293 288 Y C 2.710 178.620 175.900 0.016 0.000 1.129 288 Y CA 1.553 59.664 58.100 0.018 0.000 1.201 288 Y CB -0.464 38.005 38.460 0.016 0.000 0.999 288 Y HN 0.129 nan 8.280 nan 0.000 0.541 289 R N -0.071 120.517 120.500 0.147 0.000 2.092 289 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 289 R C 2.032 178.367 176.300 0.059 0.000 1.119 289 R CA 1.250 57.403 56.100 0.089 0.000 0.970 289 R CB -0.463 29.877 30.300 0.067 0.000 0.864 289 R HN 0.334 nan 8.270 nan 0.000 0.440 290 L N 1.384 122.629 121.223 0.036 0.000 2.109 290 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 290 L C 1.860 178.738 176.870 0.012 0.000 1.086 290 L CA 1.734 56.583 54.840 0.016 0.000 0.760 290 L CB -0.360 41.696 42.059 -0.005 0.000 0.910 290 L HN 0.144 nan 8.230 nan 0.000 0.437 291 E N -0.068 120.134 120.200 0.004 0.000 2.070 291 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 291 E C 2.251 178.881 176.600 0.051 0.000 1.004 291 E CA 1.965 58.375 56.400 0.017 0.000 0.805 291 E CB -0.515 29.201 29.700 0.027 0.000 0.744 291 E HN 0.529 nan 8.360 nan 0.000 0.451 292 L N 0.625 121.888 121.223 0.067 0.000 2.072 292 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 292 L C 1.633 178.538 176.870 0.058 0.000 1.079 292 L CA 0.324 55.202 54.840 0.063 0.000 0.752 292 L CB -0.505 41.590 42.059 0.060 0.000 0.906 292 L HN -0.042 nan 8.230 nan 0.000 0.436 296 G N 2.552 111.458 108.800 0.176 0.000 2.432 296 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 296 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 296 G C 1.478 176.495 174.900 0.196 0.000 1.135 296 G CA 1.191 46.420 45.100 0.215 0.000 0.767 296 G HN 0.496 nan 8.290 nan 0.000 0.550 297 R N -0.214 120.346 120.500 0.101 0.000 2.189 297 R HA 0.091 4.430 4.340 -0.001 0.000 0.223 297 R C 2.236 178.520 176.300 -0.026 0.000 1.092 297 R CA 1.045 57.175 56.100 0.051 0.000 0.989 297 R CB -0.609 29.715 30.300 0.038 0.000 0.876 297 R HN 0.317 nan 8.270 nan 0.000 0.457 298 L N 0.937 122.075 121.223 -0.142 0.000 2.042 298 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 298 L C 1.607 178.185 176.870 -0.486 0.000 1.076 298 L CA 1.685 56.237 54.840 -0.480 0.000 0.749 298 L CB -0.388 41.203 42.059 -0.781 0.000 0.893 298 L HN 0.099 nan 8.230 nan 0.000 0.432 299 F N -0.766 119.149 119.950 -0.058 0.000 2.710 299 F HA 0.166 4.692 4.527 -0.001 0.000 0.298 299 F C 2.322 178.128 175.800 0.010 0.000 1.137 299 F CA 0.599 58.590 58.000 -0.015 0.000 1.444 299 F CB -0.889 38.107 39.000 -0.006 0.000 1.111 299 F HN 0.140 nan 8.300 nan 0.000 0.580 300 A N -0.588 122.307 122.820 0.126 0.000 2.168 300 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 300 A C 1.212 178.842 177.584 0.077 0.000 1.152 300 A CA 0.574 52.667 52.037 0.093 0.000 0.716 300 A CB -0.436 18.609 19.000 0.076 0.000 0.794 300 A HN 0.358 nan 8.150 nan 0.000 0.465 301 Q N -0.085 119.751 119.800 0.059 0.000 2.166 301 Q HA 0.318 4.658 4.340 -0.001 0.000 0.226 301 Q C -1.200 174.872 176.000 0.120 0.000 0.989 301 Q CA -1.135 54.730 55.803 0.103 0.000 0.966 301 Q CB 0.412 29.257 28.738 0.179 0.000 1.173 301 Q HN 0.199 nan 8.270 nan 0.000 0.509 302 D N 0.578 121.057 120.400 0.131 0.000 2.358 302 D HA 0.123 4.762 4.640 -0.001 0.000 0.258 302 D C 0.364 176.745 176.300 0.136 0.000 1.223 302 D CA 0.107 54.165 54.000 0.098 0.000 0.886 302 D CB 1.367 42.193 40.800 0.044 0.000 1.120 302 D HN 0.656 nan 8.370 nan 0.000 0.482 303 A N 3.595 126.480 122.820 0.109 0.000 1.940 303 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 303 A C 1.874 179.495 177.584 0.060 0.000 1.176 303 A CA 1.350 53.447 52.037 0.099 0.000 0.631 303 A CB -0.233 18.820 19.000 0.088 0.000 0.814 303 A HN 0.474 nan 8.150 nan 0.000 0.446 304 E N -0.484 119.735 120.200 0.031 0.000 2.058 304 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 304 E C 1.872 178.445 176.600 -0.044 0.000 0.997 304 E CA 1.199 57.596 56.400 -0.005 0.000 0.801 304 E CB -0.421 29.275 29.700 -0.006 0.000 0.746 304 E HN 0.525 nan 8.360 nan 0.000 0.450 305 L N -0.341 120.833 121.223 -0.081 0.000 2.012 305 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 305 L C 1.862 178.547 176.870 -0.308 0.000 1.073 305 L CA 1.848 56.556 54.840 -0.220 0.000 0.748 305 L CB -0.537 41.331 42.059 -0.319 0.000 0.891 305 L HN 0.180 nan 8.230 nan 0.000 0.431 306 Y N -0.584 119.654 120.300 -0.103 0.000 2.314 306 Y HA -0.020 4.530 4.550 -0.001 0.000 0.293 306 Y C 2.485 178.330 175.900 -0.091 0.000 1.129 306 Y CA 1.045 59.075 58.100 -0.117 0.000 1.201 306 Y CB -0.943 37.406 38.460 -0.186 0.000 0.999 306 Y HN 0.303 nan 8.280 nan 0.000 0.541 307 A N 0.214 123.041 122.820 0.012 0.000 1.877 307 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 307 A C 1.879 179.446 177.584 -0.029 0.000 1.186 307 A CA 2.167 54.188 52.037 -0.027 0.000 0.620 307 A CB -0.669 18.310 19.000 -0.034 0.000 0.822 307 A HN 0.331 nan 8.150 nan 0.000 0.443 308 D N -0.168 120.203 120.400 -0.048 0.000 2.149 308 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 308 D C 1.906 178.171 176.300 -0.057 0.000 0.972 308 D CA 0.916 54.882 54.000 -0.056 0.000 0.835 308 D CB -0.326 40.432 40.800 -0.071 0.000 0.966 308 D HN 0.508 nan 8.370 nan 0.000 0.476 309 I N 0.855 121.384 120.570 -0.069 0.000 2.163 309 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 309 I C 1.414 177.534 176.117 0.005 0.000 1.085 309 I CA 0.588 61.865 61.300 -0.039 0.000 1.347 309 I CB -0.100 37.879 38.000 -0.036 0.000 1.044 309 I HN -0.082 nan 8.210 nan 0.000 0.408 317 L N 2.208 123.347 121.223 -0.141 0.000 2.042 317 L HA 0.159 4.499 4.340 -0.001 0.000 0.210 317 L C 2.036 178.823 176.870 -0.138 0.000 1.076 317 L CA 2.485 57.233 54.840 -0.153 0.000 0.749 317 L CB -0.979 41.016 42.059 -0.107 0.000 0.893 317 L HN 0.316 nan 8.230 nan 0.000 0.432 318 A N -1.200 121.559 122.820 -0.102 0.000 1.892 318 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 318 A C 2.453 179.987 177.584 -0.083 0.000 1.188 318 A CA 2.275 54.267 52.037 -0.075 0.000 0.631 318 A CB -1.382 17.590 19.000 -0.047 0.000 0.822 318 A HN 0.355 nan 8.150 nan 0.000 0.447 319 V N 0.937 120.780 119.914 -0.118 0.000 2.548 319 V HA -0.179 3.941 4.120 -0.001 0.000 0.249 319 V C 2.334 178.367 176.094 -0.101 0.000 1.055 319 V CA 1.924 64.158 62.300 -0.110 0.000 1.065 319 V CB -0.520 31.174 31.823 -0.214 0.000 0.681 319 V HN 0.660 nan 8.190 nan 0.000 0.462 320 I N -2.232 118.237 120.570 -0.168 0.000 2.439 320 I HA -0.063 4.107 4.170 -0.001 0.000 0.251 320 I C 2.276 178.315 176.117 -0.130 0.000 1.139 320 I CA 1.522 62.693 61.300 -0.215 0.000 1.438 320 I CB -0.751 36.874 38.000 -0.625 0.000 1.085 320 I HN 0.186 nan 8.210 nan 0.000 0.427 321 E N 1.857 121.988 120.200 -0.115 0.000 2.072 321 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 321 E C 2.448 179.042 176.600 -0.009 0.000 0.985 321 E CA 2.257 58.628 56.400 -0.049 0.000 0.801 321 E CB -0.513 29.158 29.700 -0.048 0.000 0.750 321 E HN 0.760 nan 8.360 nan 0.000 0.452 322 T N 0.158 114.700 114.554 -0.020 0.000 2.867 322 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 322 T C 2.010 176.709 174.700 -0.001 0.000 1.057 322 T CA 0.874 62.969 62.100 -0.008 0.000 1.136 322 T CB -0.300 68.560 68.868 -0.013 0.000 0.874 322 T HN 0.033 nan 8.240 nan 0.000 0.466 323 L N 1.805 123.033 121.223 0.008 0.000 2.046 323 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 323 L C 2.558 179.489 176.870 0.102 0.000 1.077 323 L CA 1.951 56.798 54.840 0.011 0.000 0.747 323 L CB -0.900 41.198 42.059 0.065 0.000 0.896 323 L HN 0.336 nan 8.230 nan 0.000 0.432 324 K N -0.694 119.808 120.400 0.169 0.000 2.044 324 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 324 K C 2.018 178.708 176.600 0.150 0.000 1.049 324 K CA 2.216 58.634 56.287 0.219 0.000 0.927 324 K CB -0.285 32.304 32.500 0.148 0.000 0.713 324 K HN 0.553 nan 8.250 nan 0.000 0.443 325 Q N -0.220 119.624 119.800 0.073 0.000 2.096 325 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 325 Q C 2.066 178.083 176.000 0.028 0.000 0.982 325 Q CA 2.193 58.020 55.803 0.040 0.000 0.850 325 Q CB -0.087 28.657 28.738 0.011 0.000 0.901 325 Q HN 0.411 nan 8.270 nan 0.000 0.422 326 T N -0.028 114.525 114.554 -0.001 0.000 2.821 326 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 326 T C 1.261 175.954 174.700 -0.012 0.000 1.046 326 T CA 0.980 63.054 62.100 -0.044 0.000 1.139 326 T CB -0.310 68.488 68.868 -0.117 0.000 0.871 326 T HN 0.262 nan 8.240 nan 0.000 0.454 327 Y N 1.902 122.227 120.300 0.041 0.000 2.165 327 Y HA -0.149 4.401 4.550 -0.001 0.000 0.286 327 Y C 2.449 178.372 175.900 0.038 0.000 1.155 327 Y CA 0.911 59.042 58.100 0.051 0.000 1.164 327 Y CB -0.601 37.884 38.460 0.043 0.000 0.978 327 Y HN 0.154 nan 8.280 nan 0.000 0.513 328 D N -0.244 120.258 120.400 0.169 0.000 2.104 328 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 328 D C 2.164 178.464 176.300 0.001 0.000 0.994 328 D CA 1.451 55.496 54.000 0.075 0.000 0.830 328 D CB -0.268 40.557 40.800 0.042 0.000 0.959 328 D HN 0.444 nan 8.370 nan 0.000 0.452 329 E N -0.067 120.110 120.200 -0.038 0.000 2.085 329 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 329 E C 1.949 178.382 176.600 -0.277 0.000 0.994 329 E CA 1.068 57.367 56.400 -0.167 0.000 0.801 329 E CB -0.018 29.619 29.700 -0.105 0.000 0.743 329 E HN 0.201 nan 8.360 nan 0.000 0.453 330 A N 0.862 123.682 122.820 -0.000 0.000 1.902 330 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 330 A C 2.083 179.854 177.584 0.311 0.000 1.181 330 A CA 1.015 53.202 52.037 0.249 0.000 0.623 330 A CB -0.550 18.656 19.000 0.342 0.000 0.818 330 A HN 0.322 nan 8.150 nan 0.000 0.443 331 L N -0.029 121.327 121.223 0.221 0.000 2.083 331 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 331 L C 2.553 179.513 176.870 0.150 0.000 1.083 331 L CA 2.451 57.442 54.840 0.251 0.000 0.752 331 L CB -1.346 40.803 42.059 0.151 0.000 0.899 331 L HN 0.408 nan 8.230 nan 0.000 0.433 332 T N -0.467 114.058 114.554 -0.048 0.000 2.737 332 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 332 T C 1.681 176.299 174.700 -0.137 0.000 1.040 332 T CA 1.669 63.686 62.100 -0.138 0.000 1.142 332 T CB -0.399 68.311 68.868 -0.263 0.000 0.861 332 T HN 0.166 nan 8.240 nan 0.000 0.456 333 F N 0.507 120.420 119.950 -0.062 0.000 2.161 333 F HA 0.040 4.567 4.527 -0.001 0.000 0.300 333 F C 1.833 177.389 175.800 -0.407 0.000 1.089 333 F CA 0.654 58.491 58.000 -0.272 0.000 1.282 333 F CB -0.952 37.788 39.000 -0.434 0.000 1.010 333 F HN 0.183 nan 8.300 nan 0.000 0.485 334 F N -0.084 119.980 119.950 0.190 0.000 2.335 334 F HA 0.007 4.534 4.527 -0.001 0.000 0.296 334 F C 2.191 178.020 175.800 0.049 0.000 1.091 334 F CA 0.642 58.689 58.000 0.079 0.000 1.399 334 F CB -0.937 38.086 39.000 0.039 0.000 1.067 334 F HN -0.040 nan 8.300 nan 0.000 0.520 335 E N 0.143 120.448 120.200 0.174 0.000 2.106 335 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 335 E C 1.158 177.795 176.600 0.061 0.000 0.984 335 E CA 1.124 57.583 56.400 0.098 0.000 0.806 335 E CB -0.174 29.565 29.700 0.065 0.000 0.750 335 E HN 0.272 nan 8.360 nan 0.000 0.458 336 N N 0.915 119.641 118.700 0.044 0.000 2.322 336 N HA -0.043 4.697 4.740 -0.001 0.000 0.194 336 N C -0.243 175.288 175.510 0.034 0.000 1.126 336 N CA 0.114 53.183 53.050 0.032 0.000 0.845 336 N CB -0.022 38.478 38.487 0.022 0.000 0.976 336 N HN 0.183 nan 8.380 nan 0.000 0.475 337 N N 1.308 120.031 118.700 0.039 0.000 2.714 337 N HA -0.223 4.516 4.740 -0.001 0.000 0.252 337 N C -1.237 174.277 175.510 0.006 0.000 1.014 337 N CA 0.262 53.328 53.050 0.027 0.000 0.735 337 N CB -0.706 37.801 38.487 0.035 0.000 0.924 337 N HN 0.166 nan 8.380 nan 0.000 0.540 338 D N 0.665 121.065 120.400 0.001 0.000 2.524 338 D HA 0.171 4.810 4.640 -0.001 0.000 0.222 338 D C 1.288 177.561 176.300 -0.044 0.000 1.142 338 D CA -0.413 53.604 54.000 0.028 0.000 0.973 338 D CB 0.345 41.231 40.800 0.145 0.000 1.025 338 D HN 0.364 nan 8.370 nan 0.000 0.519 339 R N 1.775 122.241 120.500 -0.057 0.000 2.066 339 R HA -0.182 4.157 4.340 -0.001 0.000 0.232 339 R C 1.602 177.865 176.300 -0.062 0.000 1.131 339 R CA 1.321 57.380 56.100 -0.069 0.000 0.955 339 R CB 0.169 30.448 30.300 -0.034 0.000 0.851 339 R HN 0.251 nan 8.270 nan 0.000 0.432 340 Q N -0.067 119.700 119.800 -0.054 0.000 2.084 340 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 340 Q C 1.835 177.755 176.000 -0.134 0.000 0.978 340 Q CA 2.122 57.883 55.803 -0.070 0.000 0.844 340 Q CB -0.755 27.965 28.738 -0.030 0.000 0.898 340 Q HN 0.496 nan 8.270 nan 0.000 0.426 341 G N -0.276 108.450 108.800 -0.124 0.000 2.476 341 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 341 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 341 G C 1.327 175.741 174.900 -0.810 0.000 1.164 341 G CA 0.870 45.843 45.100 -0.213 0.000 0.768 341 G HN 0.484 nan 8.290 nan 0.000 0.560 342 F N 1.348 120.614 119.950 -1.140 0.000 2.095 342 F HA -0.046 4.480 4.527 -0.000 0.000 0.298 342 F C 2.499 177.964 175.800 -0.559 0.000 1.104 342 F CA 1.453 58.763 58.000 -1.151 0.000 1.232 342 F CB -0.223 38.323 39.000 -0.757 0.000 0.987 342 F HN 0.118 nan 8.300 nan 0.000 0.475 343 I N 0.403 120.730 120.570 -0.405 0.000 2.208 343 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 343 I C 1.992 177.756 176.117 -0.589 0.000 1.097 343 I CA 1.615 62.606 61.300 -0.515 0.000 1.363 343 I CB -0.610 37.197 38.000 -0.320 0.000 1.051 343 I HN 0.129 nan 8.210 nan 0.000 0.413 344 D N 0.967 121.152 120.400 -0.359 0.000 2.117 344 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 344 D C 2.263 178.466 176.300 -0.162 0.000 0.987 344 D CA 1.566 55.457 54.000 -0.182 0.000 0.829 344 D CB -0.250 40.499 40.800 -0.085 0.000 0.961 344 D HN 0.359 nan 8.370 nan 0.000 0.460 345 A N 0.256 122.904 122.820 -0.286 0.000 1.902 345 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 345 A C 2.119 179.600 177.584 -0.172 0.000 1.181 345 A CA 0.894 52.814 52.037 -0.195 0.000 0.623 345 A CB -1.013 17.863 19.000 -0.208 0.000 0.818 345 A HN 0.218 nan 8.150 nan 0.000 0.443 346 F N 0.469 120.096 119.950 -0.538 0.000 2.095 346 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 346 F C 2.339 178.068 175.800 -0.118 0.000 1.104 346 F CA 2.356 60.103 58.000 -0.423 0.000 1.232 346 F CB -0.511 38.078 39.000 -0.684 0.000 0.987 346 F HN 0.453 nan 8.300 nan 0.000 0.475 347 H N -0.604 118.559 119.070 0.154 0.000 2.387 347 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 347 H C 2.154 177.521 175.328 0.065 0.000 1.099 347 H CA 1.357 57.474 56.048 0.115 0.000 1.315 347 H CB -0.070 29.733 29.762 0.069 0.000 1.380 347 H HN 0.257 nan 8.280 nan 0.000 0.513 348 K N 0.311 120.801 120.400 0.151 0.000 2.097 348 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 348 K C 2.205 178.875 176.600 0.116 0.000 1.050 348 K CA 1.025 57.376 56.287 0.107 0.000 0.938 348 K CB 0.097 32.634 32.500 0.063 0.000 0.718 348 K HN 0.071 nan 8.250 nan 0.000 0.442 349 V N 1.735 121.690 119.914 0.067 0.000 2.343 349 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 349 V C 2.445 178.713 176.094 0.290 0.000 1.051 349 V CA 1.482 63.849 62.300 0.112 0.000 1.036 349 V CB -0.529 31.287 31.823 -0.012 0.000 0.654 349 V HN 0.327 nan 8.190 nan 0.000 0.451 350 R N 0.629 121.236 120.500 0.178 0.000 2.096 350 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 350 R C 1.895 178.336 176.300 0.235 0.000 1.139 350 R CA 2.283 58.511 56.100 0.213 0.000 0.952 350 R CB -0.860 29.539 30.300 0.165 0.000 0.854 350 R HN 0.505 nan 8.270 nan 0.000 0.436 351 D N -0.952 119.560 120.400 0.186 0.000 2.178 351 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 351 D C 1.545 177.938 176.300 0.154 0.000 0.980 351 D CA 0.866 54.949 54.000 0.139 0.000 0.842 351 D CB -0.453 40.410 40.800 0.104 0.000 0.948 351 D HN 0.354 nan 8.370 nan 0.000 0.472 352 W N 0.401 121.708 121.300 0.012 0.000 2.379 352 W HA -0.141 4.519 4.660 -0.001 0.000 0.307 352 W C 1.823 178.288 176.519 -0.091 0.000 1.200 352 W CA 1.016 58.317 57.345 -0.074 0.000 1.297 352 W CB -0.536 28.826 29.460 -0.164 0.000 1.140 352 W HN -0.174 nan 8.180 nan 0.000 0.507 353 F N 0.735 120.825 119.950 0.234 0.000 2.216 353 F HA 0.070 4.596 4.527 -0.001 0.000 0.300 353 F C 2.279 178.076 175.800 -0.004 0.000 1.085 353 F CA 1.879 59.929 58.000 0.084 0.000 1.326 353 F CB -1.148 37.980 39.000 0.213 0.000 1.027 353 F HN 0.132 nan 8.300 nan 0.000 0.497 354 G N 0.463 109.347 108.800 0.139 0.000 2.566 354 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.280 354 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.280 354 G C 0.587 175.481 174.900 -0.011 0.000 1.225 354 G CA 0.443 45.553 45.100 0.018 0.000 0.966 354 G HN 0.213 nan 8.290 nan 0.000 0.560 355 D N -0.278 120.036 120.400 -0.145 0.000 2.350 355 D HA 0.046 4.685 4.640 -0.001 0.000 0.216 355 D C 2.032 178.160 176.300 -0.288 0.000 0.968 355 D CA 1.059 54.934 54.000 -0.208 0.000 0.894 355 D CB -0.182 40.457 40.800 -0.269 0.000 0.909 355 D HN 0.449 nan 8.370 nan 0.000 0.520 356 Y N 1.135 121.289 120.300 -0.243 0.000 2.256 356 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 356 Y C 2.602 178.173 175.900 -0.549 0.000 1.155 356 Y CA 0.839 58.613 58.100 -0.542 0.000 1.203 356 Y CB -0.509 37.629 38.460 -0.538 0.000 0.980 356 Y HN -0.081 nan 8.280 nan 0.000 0.530 357 S N 0.013 115.688 115.700 -0.041 0.000 2.353 357 S HA -0.236 4.234 4.470 -0.001 0.000 0.222 357 S C 1.833 176.421 174.600 -0.019 0.000 1.035 357 S CA 1.805 59.986 58.200 -0.031 0.000 1.025 357 S CB -0.314 62.887 63.200 0.002 0.000 0.902 357 S HN 0.475 nan 8.310 nan 0.000 0.440 358 E N 0.970 121.145 120.200 -0.042 0.000 2.106 358 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 358 E C 2.119 178.698 176.600 -0.035 0.000 0.984 358 E CA 0.854 57.237 56.400 -0.027 0.000 0.806 358 E CB -0.267 29.412 29.700 -0.035 0.000 0.750 358 E HN 0.376 nan 8.360 nan 0.000 0.458 359 Q N -0.168 119.567 119.800 -0.108 0.000 2.079 359 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 359 Q C 1.518 177.550 176.000 0.052 0.000 0.974 359 Q CA 1.419 57.169 55.803 -0.088 0.000 0.840 359 Q CB -0.297 28.315 28.738 -0.209 0.000 0.898 359 Q HN 0.251 nan 8.270 nan 0.000 0.430 360 F N -0.138 119.842 119.950 0.049 0.000 2.171 360 F HA -0.092 4.434 4.527 -0.001 0.000 0.300 360 F C 1.951 177.745 175.800 -0.009 0.000 1.090 360 F CA 0.670 58.681 58.000 0.018 0.000 1.293 360 F CB -1.087 37.906 39.000 -0.013 0.000 1.013 360 F HN 0.181 nan 8.300 nan 0.000 0.486 361 L N 0.559 121.882 121.223 0.167 0.000 2.012 361 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 361 L C 2.465 179.375 176.870 0.067 0.000 1.073 361 L CA 1.894 56.784 54.840 0.084 0.000 0.748 361 L CB -0.784 41.307 42.059 0.054 0.000 0.891 361 L HN 0.087 nan 8.230 nan 0.000 0.431 362 K N -0.565 119.872 120.400 0.063 0.000 2.025 362 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 362 K C 1.957 178.593 176.600 0.059 0.000 1.049 362 K CA 1.780 58.095 56.287 0.047 0.000 0.933 362 K CB -0.153 32.365 32.500 0.030 0.000 0.714 362 K HN 0.461 nan 8.250 nan 0.000 0.438 363 E N 0.444 120.700 120.200 0.092 0.000 2.058 363 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 363 E C 2.082 178.723 176.600 0.068 0.000 0.997 363 E CA 1.760 58.216 56.400 0.094 0.000 0.801 363 E CB -0.058 29.733 29.700 0.152 0.000 0.746 363 E HN 0.468 nan 8.360 nan 0.000 0.450 364 S N 1.012 116.752 115.700 0.067 0.000 2.382 364 S HA -0.193 4.276 4.470 -0.001 0.000 0.228 364 S C 2.017 176.631 174.600 0.022 0.000 1.027 364 S CA 0.976 59.194 58.200 0.031 0.000 0.991 364 S CB -0.214 62.993 63.200 0.012 0.000 0.823 364 S HN 0.154 nan 8.310 nan 0.000 0.469 365 R N 1.213 121.729 120.500 0.028 0.000 2.073 365 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 365 R C 2.520 178.834 176.300 0.023 0.000 1.134 365 R CA 1.750 57.863 56.100 0.022 0.000 0.952 365 R CB -0.432 29.883 30.300 0.024 0.000 0.850 365 R HN 0.594 nan 8.270 nan 0.000 0.433 366 Q N 0.266 120.083 119.800 0.028 0.000 2.084 366 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 366 Q C 2.208 178.224 176.000 0.025 0.000 0.978 366 Q CA 1.336 57.155 55.803 0.027 0.000 0.844 366 Q CB -0.118 28.638 28.738 0.030 0.000 0.898 366 Q HN 0.218 nan 8.270 nan 0.000 0.426 367 L N 0.452 121.691 121.223 0.027 0.000 2.012 367 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 367 L C 1.981 178.863 176.870 0.020 0.000 1.073 367 L CA 1.654 56.508 54.840 0.023 0.000 0.748 367 L CB -0.290 41.783 42.059 0.022 0.000 0.891 367 L HN 0.210 nan 8.230 nan 0.000 0.431 368 L N -1.127 120.107 121.223 0.018 0.000 2.240 368 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 368 L C 2.587 179.469 176.870 0.019 0.000 1.106 368 L CA 1.140 55.990 54.840 0.017 0.000 0.793 368 L CB -0.570 41.497 42.059 0.014 0.000 0.927 368 L HN 0.498 nan 8.230 nan 0.000 0.446 369 Q N 0.179 119.991 119.800 0.019 0.000 2.049 369 Q HA -0.240 4.100 4.340 -0.001 0.000 0.198 369 Q C 1.953 177.964 176.000 0.018 0.000 0.971 369 Q CA 1.255 57.070 55.803 0.019 0.000 0.833 369 Q CB -0.354 28.395 28.738 0.019 0.000 0.896 369 Q HN 0.483 nan 8.270 nan 0.000 0.434 370 Q N 1.402 121.214 119.800 0.019 0.000 2.062 370 Q HA -0.140 4.200 4.340 -0.001 0.000 0.209 370 Q C 1.225 177.235 176.000 0.018 0.000 0.996 370 Q CA 1.326 57.140 55.803 0.018 0.000 0.859 370 Q CB -0.614 28.136 28.738 0.019 0.000 0.920 370 Q HN 0.546 nan 8.270 nan 0.000 0.415 371 A N 0.000 122.831 122.820 0.019 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 371 A CA 0.000 52.048 52.037 0.019 0.000 0.836 371 A CB 0.000 19.012 19.000 0.020 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486