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_B 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 DKSENLAVIE 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 0.000 174.506 174.900 -0.657 0.000 0.946 92 G CA 0.000 44.824 45.100 -0.461 0.000 0.502 93 F N 0.768 120.761 119.950 0.070 0.000 2.588 93 F HA 0.609 5.136 4.527 -0.001 0.000 0.314 93 F C 0.520 176.395 175.800 0.124 0.000 1.069 93 F CA -1.074 57.020 58.000 0.157 0.000 0.931 93 F CB 2.537 41.741 39.000 0.340 0.000 1.260 93 F HN 0.466 nan 8.300 nan 0.000 0.465 94 K N 0.825 121.421 120.400 0.327 0.000 2.489 94 K HA 0.115 4.435 4.320 -0.001 0.000 0.278 94 K C -0.490 176.226 176.600 0.193 0.000 1.000 94 K CA 0.194 56.598 56.287 0.196 0.000 1.012 94 K CB 0.361 32.963 32.500 0.170 0.000 0.903 94 K HN 0.700 nan 8.250 nan 0.000 0.485 95 T N 6.602 121.204 114.554 0.080 0.000 2.782 95 T HA 0.128 4.478 4.350 -0.001 0.000 0.298 95 T C 1.490 176.246 174.700 0.093 0.000 0.944 95 T CA -0.631 61.465 62.100 -0.008 0.000 1.001 95 T CB 0.248 69.013 68.868 -0.172 0.000 0.932 95 T HN 0.443 nan 8.240 nan 0.000 0.524 96 I N 2.043 122.755 120.570 0.236 0.000 2.226 96 I HA -0.044 4.126 4.170 -0.001 0.000 0.245 96 I C 1.269 177.498 176.117 0.187 0.000 1.100 96 I CA 1.233 62.675 61.300 0.236 0.000 1.374 96 I CB -0.376 37.808 38.000 0.307 0.000 1.057 96 I HN 0.495 nan 8.210 nan 0.000 0.413 97 N N 0.482 119.302 118.700 0.200 0.000 2.573 97 N HA 0.066 4.805 4.740 -0.001 0.000 0.262 97 N C 0.708 176.169 175.510 -0.082 0.000 1.029 97 N CA 0.041 53.057 53.050 -0.057 0.000 0.882 97 N CB 1.138 39.344 38.487 -0.468 0.000 1.204 97 N HN -0.002 nan 8.380 nan 0.000 0.519 98 S N 1.158 116.804 115.700 -0.091 0.000 2.607 98 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 98 S C 0.553 175.025 174.600 -0.215 0.000 0.969 98 S CA 0.347 58.483 58.200 -0.107 0.000 0.927 98 S CB 0.176 63.349 63.200 -0.044 0.000 0.772 98 S HN 0.394 nan 8.310 nan 0.000 0.533 99 D N 1.241 121.465 120.400 -0.292 0.000 2.349 99 D HA 0.163 4.802 4.640 -0.001 0.000 0.224 99 D C -0.014 175.857 176.300 -0.716 0.000 1.029 99 D CA 0.202 53.949 54.000 -0.422 0.000 0.879 99 D CB 0.082 40.746 40.800 -0.226 0.000 0.906 99 D HN 0.376 nan 8.370 nan 0.000 0.528 100 I N 1.930 122.137 120.570 -0.606 0.000 2.291 100 I HA 0.025 4.194 4.170 -0.001 0.000 0.292 100 I C 1.037 176.959 176.117 -0.324 0.000 1.064 100 I CA -0.096 60.928 61.300 -0.460 0.000 1.269 100 I CB 0.467 38.179 38.000 -0.480 0.000 1.418 100 I HN -0.029 nan 8.210 nan 0.000 0.485 101 H N 4.762 123.850 119.070 0.030 0.000 2.705 101 H HA 0.274 4.830 4.556 -0.001 0.000 0.269 101 H C 0.396 175.762 175.328 0.064 0.000 0.998 101 H CA 0.072 56.151 56.048 0.051 0.000 1.193 101 H CB 1.202 30.976 29.762 0.020 0.000 1.485 101 H HN 0.460 nan 8.280 nan 0.000 0.521 102 K N 1.113 121.595 120.400 0.135 0.000 2.589 102 K HA 0.349 4.668 4.320 -0.001 0.000 0.253 102 K C -1.756 174.889 176.600 0.076 0.000 0.974 102 K CA -0.312 56.037 56.287 0.103 0.000 0.835 102 K CB 1.585 34.133 32.500 0.079 0.000 1.272 102 K HN -0.058 nan 8.250 nan 0.000 0.444 103 I N 4.374 124.995 120.570 0.084 0.000 2.406 103 I HA 0.320 4.489 4.170 -0.001 0.000 0.290 103 I C -0.468 175.669 176.117 0.032 0.000 0.999 103 I CA -1.285 60.055 61.300 0.068 0.000 1.124 103 I CB 2.033 40.092 38.000 0.098 0.000 1.289 103 I HN 0.230 nan 8.210 nan 0.000 0.441 104 V N 6.841 126.752 119.914 -0.005 0.000 2.394 104 V HA 0.371 4.491 4.120 -0.001 0.000 0.282 104 V C 0.089 176.146 176.094 -0.062 0.000 1.031 104 V CA -0.559 61.708 62.300 -0.055 0.000 0.881 104 V CB 1.678 33.445 31.823 -0.093 0.000 0.982 104 V HN 0.383 nan 8.190 nan 0.000 0.451 105 I N 5.832 126.352 120.570 -0.083 0.000 2.328 105 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 105 I C 0.041 176.075 176.117 -0.139 0.000 1.012 105 I CA -0.590 60.660 61.300 -0.085 0.000 1.195 105 I CB 1.305 39.276 38.000 -0.049 0.000 1.350 105 I HN 0.231 nan 8.210 nan 0.000 0.464 106 V N 5.711 125.554 119.914 -0.117 0.000 2.427 106 V HA 0.461 4.581 4.120 -0.001 0.000 0.268 106 V C 1.242 177.295 176.094 -0.069 0.000 1.046 106 V CA 0.201 62.434 62.300 -0.112 0.000 0.970 106 V CB 0.379 32.172 31.823 -0.050 0.000 1.001 106 V HN 1.108 nan 8.190 nan 0.000 0.476 107 G N 4.258 113.013 108.800 -0.076 0.000 2.137 107 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.237 107 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.237 107 G C 0.878 175.738 174.900 -0.066 0.000 1.002 107 G CA 0.155 45.230 45.100 -0.042 0.000 0.702 107 G HN 1.256 nan 8.290 nan 0.000 0.515 108 G N -0.778 107.923 108.800 -0.165 0.000 2.679 108 G HA2 0.141 4.101 3.960 -0.001 0.000 0.212 108 G HA3 0.141 4.101 3.960 -0.001 0.000 0.212 108 G C 1.067 175.887 174.900 -0.134 0.000 1.137 108 G CA 1.251 46.254 45.100 -0.161 0.000 0.787 108 G HN 0.536 nan 8.290 nan 0.000 0.534 109 Y N 0.987 121.299 120.300 0.021 0.000 2.490 109 Y HA 0.282 4.831 4.550 -0.001 0.000 0.281 109 Y C 2.032 177.952 175.900 0.034 0.000 1.174 109 Y CA -0.961 57.154 58.100 0.026 0.000 1.295 109 Y CB -0.384 38.087 38.460 0.017 0.000 1.062 109 Y HN 0.118 nan 8.280 nan 0.000 0.522 110 G N 0.168 109.052 108.800 0.140 0.000 2.653 110 G HA2 0.089 4.049 3.960 -0.001 0.000 0.265 110 G HA3 0.089 4.049 3.960 -0.001 0.000 0.265 110 G C 0.870 175.834 174.900 0.105 0.000 1.237 110 G CA -0.448 44.714 45.100 0.103 0.000 0.946 110 G HN 0.181 nan 8.290 nan 0.000 0.522 111 K N -0.761 119.692 120.400 0.089 0.000 1.985 111 K HA -0.083 4.236 4.320 -0.001 0.000 0.210 111 K C 2.416 179.093 176.600 0.127 0.000 1.047 111 K CA 1.000 57.347 56.287 0.099 0.000 0.932 111 K CB -0.308 32.241 32.500 0.082 0.000 0.716 111 K HN 0.254 nan 8.250 nan 0.000 0.439 112 L N 0.655 121.945 121.223 0.112 0.000 2.072 112 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 112 L C 2.189 179.188 176.870 0.215 0.000 1.079 112 L CA 1.764 56.702 54.840 0.164 0.000 0.752 112 L CB -0.863 41.237 42.059 0.068 0.000 0.906 112 L HN 0.236 nan 8.230 nan 0.000 0.436 113 G N -1.089 107.779 108.800 0.113 0.000 2.418 113 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 113 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 113 G C 1.534 176.526 174.900 0.154 0.000 1.158 113 G CA 0.602 45.762 45.100 0.100 0.000 0.771 113 G HN 0.566 nan 8.290 nan 0.000 0.545 114 G N 0.810 109.694 108.800 0.141 0.000 2.440 114 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 114 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 114 G C 1.755 176.754 174.900 0.166 0.000 1.154 114 G CA 1.068 46.255 45.100 0.146 0.000 0.767 114 G HN 0.427 nan 8.290 nan 0.000 0.552 115 L N -0.514 120.831 121.223 0.204 0.000 1.994 115 L HA 0.087 4.427 4.340 -0.001 0.000 0.208 115 L C 2.564 179.546 176.870 0.186 0.000 1.071 115 L CA 1.714 56.678 54.840 0.207 0.000 0.745 115 L CB -0.558 41.639 42.059 0.231 0.000 0.892 115 L HN 0.177 nan 8.230 nan 0.000 0.431 116 F N -0.071 119.951 119.950 0.121 0.000 2.171 116 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 116 F C 2.489 178.356 175.800 0.111 0.000 1.090 116 F CA 1.328 59.394 58.000 0.110 0.000 1.293 116 F CB -1.099 37.971 39.000 0.116 0.000 1.013 116 F HN 0.223 nan 8.300 nan 0.000 0.486 117 A N 0.206 123.171 122.820 0.241 0.000 1.883 117 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 117 A C 2.371 180.020 177.584 0.108 0.000 1.186 117 A CA 1.725 53.857 52.037 0.158 0.000 0.624 117 A CB -0.679 18.386 19.000 0.108 0.000 0.822 117 A HN 0.292 nan 8.150 nan 0.000 0.444 118 R N -1.967 118.572 120.500 0.064 0.000 2.083 118 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 118 R C 2.095 178.308 176.300 -0.145 0.000 1.137 118 R CA 1.972 58.051 56.100 -0.034 0.000 0.951 118 R CB -0.594 29.664 30.300 -0.071 0.000 0.851 118 R HN 0.672 nan 8.270 nan 0.000 0.434 119 Y N 0.984 121.099 120.300 -0.308 0.000 2.181 119 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 119 Y C 2.314 178.027 175.900 -0.311 0.000 1.146 119 Y CA 1.324 59.020 58.100 -0.674 0.000 1.164 119 Y CB -0.312 37.149 38.460 -1.665 0.000 0.982 119 Y HN -0.000 nan 8.280 nan 0.000 0.515 120 L N -0.640 120.666 121.223 0.138 0.000 2.017 120 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 120 L C 2.498 179.609 176.870 0.402 0.000 1.073 120 L CA 1.360 56.484 54.840 0.472 0.000 0.745 120 L CB -0.493 41.842 42.059 0.460 0.000 0.894 120 L HN 0.119 nan 8.230 nan 0.000 0.432 121 R N -0.003 120.628 120.500 0.219 0.000 2.105 121 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 121 R C 2.270 178.633 176.300 0.105 0.000 1.135 121 R CA 1.384 57.573 56.100 0.147 0.000 0.967 121 R CB -0.529 29.820 30.300 0.081 0.000 0.861 121 R HN 0.355 nan 8.270 nan 0.000 0.442 122 A N 0.354 123.225 122.820 0.084 0.000 2.172 122 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 122 A C 1.673 179.387 177.584 0.216 0.000 1.154 122 A CA 1.082 53.161 52.037 0.071 0.000 0.701 122 A CB 0.045 19.034 19.000 -0.019 0.000 0.789 122 A HN 0.173 nan 8.150 nan 0.000 0.465 123 S N -1.539 114.354 115.700 0.322 0.000 2.577 123 S HA 0.398 4.868 4.470 -0.001 0.000 0.219 123 S C 1.249 175.812 174.600 -0.061 0.000 0.962 123 S CA 0.554 58.952 58.200 0.331 0.000 0.921 123 S CB 0.288 63.878 63.200 0.650 0.000 0.789 123 S HN 1.521 nan 8.310 nan 0.000 0.497 124 G N 0.936 109.693 108.800 -0.071 0.000 2.141 124 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.231 124 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.231 124 G C -0.341 174.397 174.900 -0.270 0.000 0.984 124 G CA -0.418 44.567 45.100 -0.192 0.000 0.660 124 G HN 0.484 nan 8.290 nan 0.000 0.525 125 Y N 0.464 120.850 120.300 0.143 0.000 2.328 125 Y HA 0.539 5.088 4.550 -0.001 0.000 0.337 125 Y C -1.996 173.968 175.900 0.106 0.000 1.008 125 Y CA -2.830 55.344 58.100 0.124 0.000 1.129 125 Y CB 1.385 39.950 38.460 0.175 0.000 1.185 125 Y HN -0.051 nan 8.280 nan 0.000 0.476 126 P HA 0.103 nan 4.420 nan 0.000 0.271 126 P C -0.686 176.704 177.300 0.151 0.000 1.226 126 P CA 0.230 63.423 63.100 0.155 0.000 0.765 126 P CB 0.584 32.359 31.700 0.126 0.000 0.835 127 I N 2.400 123.039 120.570 0.115 0.000 2.404 127 I HA 0.273 4.443 4.170 -0.001 0.000 0.293 127 I C 0.273 176.411 176.117 0.034 0.000 0.992 127 I CA -0.267 61.084 61.300 0.084 0.000 1.149 127 I CB 1.562 39.618 38.000 0.093 0.000 1.315 127 I HN 0.214 nan 8.210 nan 0.000 0.446 128 S N 6.325 122.024 115.700 -0.002 0.000 2.501 128 S HA 0.648 5.118 4.470 -0.001 0.000 0.301 128 S C -0.256 174.273 174.600 -0.118 0.000 1.096 128 S CA -0.593 57.577 58.200 -0.051 0.000 1.063 128 S CB 2.051 65.216 63.200 -0.058 0.000 1.042 128 S HN 0.268 nan 8.310 nan 0.000 0.494 129 I N 2.992 123.452 120.570 -0.184 0.000 2.354 129 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 129 I C -0.433 175.478 176.117 -0.345 0.000 0.989 129 I CA -0.488 60.608 61.300 -0.340 0.000 1.188 129 I CB 1.176 38.772 38.000 -0.674 0.000 1.342 129 I HN 0.528 nan 8.210 nan 0.000 0.457 130 L N 6.386 127.393 121.223 -0.359 0.000 2.337 130 L HA 0.417 4.756 4.340 -0.001 0.000 0.269 130 L C -0.394 176.263 176.870 -0.356 0.000 1.018 130 L CA -0.041 54.548 54.840 -0.419 0.000 0.876 130 L CB 0.875 42.606 42.059 -0.547 0.000 1.236 130 L HN 0.647 nan 8.230 nan 0.000 0.436 131 D N 2.295 122.541 120.400 -0.257 0.000 2.627 131 D HA 0.356 4.996 4.640 -0.001 0.000 0.259 131 D C 1.244 177.583 176.300 0.065 0.000 1.164 131 D CA 0.158 54.116 54.000 -0.069 0.000 1.087 131 D CB 1.760 42.572 40.800 0.020 0.000 1.217 131 D HN 0.435 nan 8.370 nan 0.000 0.630 132 R N 0.222 120.820 120.500 0.163 0.000 2.120 132 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 132 R C 1.756 178.198 176.300 0.238 0.000 1.123 132 R CA 1.889 58.124 56.100 0.225 0.000 0.975 132 R CB -1.145 29.248 30.300 0.156 0.000 0.866 132 R HN 0.572 nan 8.270 nan 0.000 0.446 133 E N 0.213 120.514 120.200 0.168 0.000 2.479 133 E HA 0.020 4.369 4.350 -0.001 0.000 0.193 133 E C 0.083 176.751 176.600 0.113 0.000 1.049 133 E CA 0.156 56.638 56.400 0.137 0.000 0.870 133 E CB 0.542 30.303 29.700 0.102 0.000 0.944 133 E HN 0.551 nan 8.360 nan 0.000 0.492 134 D N -0.732 119.706 120.400 0.064 0.000 2.363 134 D HA 0.004 4.643 4.640 -0.001 0.000 0.214 134 D C 0.830 177.065 176.300 -0.107 0.000 1.093 134 D CA -0.025 53.942 54.000 -0.054 0.000 0.837 134 D CB -0.025 40.675 40.800 -0.167 0.000 0.948 134 D HN 0.249 nan 8.370 nan 0.000 0.507 135 W N 2.019 123.314 121.300 -0.008 0.000 2.465 135 W HA 0.016 4.675 4.660 -0.001 0.000 0.268 135 W C 2.427 178.935 176.519 -0.018 0.000 1.242 135 W CA 0.681 58.015 57.345 -0.019 0.000 1.248 135 W CB -0.101 29.363 29.460 0.005 0.000 1.118 135 W HN -0.028 nan 8.180 nan 0.000 0.587 136 A N 0.278 123.202 122.820 0.174 0.000 1.948 136 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 136 A C 1.711 179.322 177.584 0.045 0.000 1.177 136 A CA 2.301 54.401 52.037 0.105 0.000 0.636 136 A CB -1.072 17.971 19.000 0.073 0.000 0.815 136 A HN 0.334 nan 8.150 nan 0.000 0.449 137 V N -4.316 115.587 119.914 -0.019 0.000 3.043 137 V HA 0.674 4.794 4.120 -0.001 0.000 0.357 137 V C 1.537 177.516 176.094 -0.191 0.000 1.372 137 V CA 0.204 62.457 62.300 -0.078 0.000 1.214 137 V CB -0.832 30.955 31.823 -0.061 0.000 1.224 137 V HN 0.472 nan 8.190 nan 0.000 0.507 138 A N 0.725 123.388 122.820 -0.261 0.000 1.940 138 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 138 A C 2.146 179.337 177.584 -0.655 0.000 1.176 138 A CA 2.255 53.982 52.037 -0.517 0.000 0.631 138 A CB -0.403 18.300 19.000 -0.496 0.000 0.814 138 A HN 0.715 nan 8.150 nan 0.000 0.446 139 E N 0.255 120.114 120.200 -0.569 0.000 2.058 139 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 139 E C 2.211 178.685 176.600 -0.211 0.000 0.997 139 E CA 1.845 57.989 56.400 -0.426 0.000 0.801 139 E CB -0.125 29.554 29.700 -0.035 0.000 0.746 139 E HN 0.758 nan 8.360 nan 0.000 0.450 140 S N -0.085 115.525 115.700 -0.151 0.000 2.436 140 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 140 S C 2.039 176.570 174.600 -0.115 0.000 1.014 140 S CA 0.525 58.669 58.200 -0.092 0.000 0.950 140 S CB -0.360 62.805 63.200 -0.058 0.000 0.784 140 S HN 0.282 nan 8.310 nan 0.000 0.504 141 I N 1.155 121.619 120.570 -0.177 0.000 2.252 141 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 141 I C 2.112 178.130 176.117 -0.163 0.000 1.102 141 I CA 1.193 62.386 61.300 -0.178 0.000 1.385 141 I CB -0.236 37.615 38.000 -0.248 0.000 1.064 141 I HN 0.267 nan 8.210 nan 0.000 0.414 142 L N 0.440 121.539 121.223 -0.206 0.000 2.446 142 L HA 0.166 4.506 4.340 -0.001 0.000 0.219 142 L C 1.376 178.218 176.870 -0.047 0.000 1.116 142 L CA -0.356 54.403 54.840 -0.135 0.000 0.844 142 L CB -0.335 41.624 42.059 -0.167 0.000 0.970 142 L HN 0.092 nan 8.230 nan 0.000 0.457 143 A N 0.794 123.588 122.820 -0.044 0.000 2.566 143 A HA 0.026 4.345 4.320 -0.001 0.000 0.245 143 A C 0.720 178.312 177.584 0.013 0.000 1.056 143 A CA 0.552 52.592 52.037 0.005 0.000 0.757 143 A CB -0.545 18.456 19.000 0.002 0.000 0.979 143 A HN 0.686 nan 8.150 nan 0.000 0.508 144 N N -0.817 117.904 118.700 0.034 0.000 2.800 144 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 144 N C 0.182 175.719 175.510 0.045 0.000 1.078 144 N CA 0.522 53.596 53.050 0.041 0.000 0.804 144 N CB -1.648 36.860 38.487 0.034 0.000 1.135 144 N HN 1.213 nan 8.380 nan 0.000 0.565 145 A N 0.376 123.217 122.820 0.035 0.000 2.511 145 A HA 0.136 4.455 4.320 -0.001 0.000 0.242 145 A C 1.002 178.616 177.584 0.051 0.000 1.069 145 A CA 0.271 52.328 52.037 0.034 0.000 0.763 145 A CB 0.346 19.352 19.000 0.010 0.000 1.001 145 A HN 0.242 nan 8.150 nan 0.000 0.498 146 D N 0.581 121.012 120.400 0.053 0.000 2.271 146 D HA 0.113 4.752 4.640 -0.001 0.000 0.206 146 D C -0.040 176.315 176.300 0.092 0.000 0.967 146 D CA 1.177 55.212 54.000 0.059 0.000 0.867 146 D CB 0.340 41.146 40.800 0.009 0.000 0.960 146 D HN 0.250 nan 8.370 nan 0.000 0.509 147 V N 1.121 121.083 119.914 0.080 0.000 2.808 147 V HA 0.308 4.427 4.120 -0.001 0.000 0.308 147 V C -0.483 175.626 176.094 0.025 0.000 1.099 147 V CA -0.864 61.489 62.300 0.087 0.000 0.920 147 V CB 2.994 34.911 31.823 0.158 0.000 1.014 147 V HN -0.274 nan 8.190 nan 0.000 0.425 148 V N 5.589 125.494 119.914 -0.015 0.000 2.444 148 V HA 0.565 4.685 4.120 -0.001 0.000 0.294 148 V C -0.462 175.593 176.094 -0.065 0.000 1.022 148 V CA -0.363 61.908 62.300 -0.048 0.000 0.850 148 V CB 1.771 33.553 31.823 -0.068 0.000 0.992 148 V HN 0.711 nan 8.190 nan 0.000 0.426 149 I N 4.832 125.362 120.570 -0.066 0.000 2.378 149 I HA 0.476 4.646 4.170 -0.001 0.000 0.291 149 I C -0.505 175.555 176.117 -0.094 0.000 0.992 149 I CA -0.871 60.373 61.300 -0.094 0.000 1.154 149 I CB 2.103 40.046 38.000 -0.094 0.000 1.315 149 I HN 0.272 nan 8.210 nan 0.000 0.448 150 V N 4.896 124.748 119.914 -0.104 0.000 2.350 150 V HA 0.286 4.405 4.120 -0.001 0.000 0.276 150 V C 0.290 176.319 176.094 -0.108 0.000 1.028 150 V CA -0.164 62.089 62.300 -0.079 0.000 0.860 150 V CB 1.335 33.125 31.823 -0.055 0.000 0.990 150 V HN 0.787 nan 8.190 nan 0.000 0.453 151 S N 4.478 120.125 115.700 -0.088 0.000 2.235 151 S HA 0.477 4.946 4.470 -0.001 0.000 0.152 151 S C -0.544 174.026 174.600 -0.052 0.000 1.649 151 S CA -0.417 57.725 58.200 -0.096 0.000 1.277 151 S CB 0.367 63.504 63.200 -0.105 0.000 1.299 151 S HN 0.746 nan 8.310 nan 0.000 0.388 152 V N 0.353 120.243 119.914 -0.040 0.000 3.166 152 V HA 0.828 4.948 4.120 -0.001 0.000 0.317 152 V C -2.744 173.330 176.094 -0.033 0.000 1.136 152 V CA -2.765 59.528 62.300 -0.011 0.000 1.035 152 V CB 0.249 32.087 31.823 0.025 0.000 1.110 152 V HN 0.321 nan 8.190 nan 0.000 0.450 153 P HA 0.221 nan 4.420 nan 0.000 0.263 153 P C 1.101 178.368 177.300 -0.056 0.000 1.175 153 P CA 0.329 63.404 63.100 -0.041 0.000 0.761 153 P CB 0.294 31.979 31.700 -0.025 0.000 0.794 154 I N 1.905 122.428 120.570 -0.078 0.000 2.145 154 I HA -0.350 3.820 4.170 -0.001 0.000 0.244 154 I C 1.994 178.072 176.117 -0.064 0.000 1.075 154 I CA 1.956 63.205 61.300 -0.084 0.000 1.332 154 I CB -0.615 37.324 38.000 -0.101 0.000 1.033 154 I HN 0.503 nan 8.210 nan 0.000 0.410 155 N N 1.611 120.278 118.700 -0.054 0.000 2.550 155 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 155 N C 1.266 176.752 175.510 -0.040 0.000 1.110 155 N CA 1.126 54.149 53.050 -0.045 0.000 0.912 155 N CB -0.344 38.120 38.487 -0.039 0.000 0.968 155 N HN 0.439 nan 8.380 nan 0.000 0.448 156 L N -0.778 120.422 121.223 -0.038 0.000 2.766 156 L HA 0.227 4.567 4.340 -0.001 0.000 0.242 156 L C 1.469 178.320 176.870 -0.032 0.000 1.136 156 L CA 0.002 54.822 54.840 -0.034 0.000 0.933 156 L CB 0.171 42.219 42.059 -0.019 0.000 1.241 156 L HN -0.024 nan 8.230 nan 0.000 0.522 157 T N 0.730 115.261 114.554 -0.038 0.000 2.708 157 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 157 T C 1.938 176.617 174.700 -0.034 0.000 1.037 157 T CA 1.376 63.453 62.100 -0.038 0.000 1.146 157 T CB -0.074 68.758 68.868 -0.060 0.000 0.865 157 T HN 0.193 nan 8.240 nan 0.000 0.435 158 L N 1.111 122.310 121.223 -0.041 0.000 2.072 158 L HA -0.063 4.277 4.340 -0.001 0.000 0.205 158 L C 2.903 179.750 176.870 -0.039 0.000 1.079 158 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 158 L CB -0.704 41.332 42.059 -0.039 0.000 0.906 158 L HN 0.484 nan 8.230 nan 0.000 0.436 159 E N -0.477 119.693 120.200 -0.050 0.000 2.150 159 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 159 E C 1.804 178.353 176.600 -0.085 0.000 0.985 159 E CA 1.652 58.010 56.400 -0.070 0.000 0.814 159 E CB -0.466 29.183 29.700 -0.085 0.000 0.752 159 E HN 0.327 nan 8.360 nan 0.000 0.466 160 T N 1.713 116.235 114.554 -0.053 0.000 2.777 160 T HA -0.049 4.301 4.350 -0.001 0.000 0.266 160 T C 1.954 176.693 174.700 0.065 0.000 1.040 160 T CA 1.202 63.302 62.100 0.001 0.000 1.141 160 T CB -0.201 68.715 68.868 0.080 0.000 0.868 160 T HN 0.148 nan 8.240 nan 0.000 0.444 161 I N 0.982 121.572 120.570 0.034 0.000 2.208 161 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 161 I C 2.718 178.857 176.117 0.036 0.000 1.097 161 I CA 1.301 62.623 61.300 0.037 0.000 1.363 161 I CB -0.283 37.719 38.000 0.003 0.000 1.051 161 I HN 0.196 nan 8.210 nan 0.000 0.413 162 E N 1.313 121.514 120.200 0.002 0.000 2.110 162 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 162 E C 2.234 178.831 176.600 -0.006 0.000 0.988 162 E CA 1.362 57.757 56.400 -0.009 0.000 0.804 162 E CB -0.183 29.496 29.700 -0.034 0.000 0.745 162 E HN 0.198 nan 8.360 nan 0.000 0.458 163 R N -0.361 120.120 120.500 -0.032 0.000 2.152 163 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 163 R C 2.117 178.539 176.300 0.204 0.000 1.117 163 R CA 1.008 57.076 56.100 -0.053 0.000 0.981 163 R CB -0.187 29.892 30.300 -0.368 0.000 0.870 163 R HN 0.281 nan 8.270 nan 0.000 0.451 164 L N 0.284 121.672 121.223 0.275 0.000 2.376 164 L HA -0.100 4.239 4.340 -0.001 0.000 0.219 164 L C 2.381 179.372 176.870 0.201 0.000 1.133 164 L CA 0.815 55.872 54.840 0.363 0.000 0.816 164 L CB -0.317 41.882 42.059 0.233 0.000 0.933 164 L HN 0.173 nan 8.230 nan 0.000 0.449 165 K N 1.004 121.450 120.400 0.076 0.000 2.059 165 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 165 K C -0.560 175.998 176.600 -0.070 0.000 1.050 165 K CA 1.865 58.160 56.287 0.013 0.000 0.927 165 K CB -0.752 31.745 32.500 -0.005 0.000 0.714 165 K HN 0.203 nan 8.250 nan 0.000 0.447 166 P HA -0.114 nan 4.420 nan 0.000 0.225 166 P C 0.140 177.184 177.300 -0.427 0.000 1.148 166 P CA 1.160 64.006 63.100 -0.423 0.000 0.779 166 P CB 0.048 31.325 31.700 -0.706 0.000 0.780 167 Y N -1.762 118.578 120.300 0.067 0.000 2.449 167 Y HA 0.241 4.791 4.550 -0.001 0.000 0.254 167 Y C 1.160 177.085 175.900 0.042 0.000 1.140 167 Y CA -0.546 57.585 58.100 0.052 0.000 1.272 167 Y CB -0.494 37.995 38.460 0.049 0.000 1.114 167 Y HN -0.178 nan 8.280 nan 0.000 0.525 168 L N 1.642 122.953 121.223 0.146 0.000 2.380 168 L HA 0.306 4.646 4.340 -0.001 0.000 0.273 168 L C 0.606 177.567 176.870 0.151 0.000 1.138 168 L CA -0.275 54.635 54.840 0.115 0.000 0.832 168 L CB 0.783 42.888 42.059 0.077 0.000 1.124 168 L HN 0.135 nan 8.230 nan 0.000 0.454 169 T N -2.552 112.103 114.554 0.169 0.000 2.942 169 T HA 0.203 4.553 4.350 -0.001 0.000 0.289 169 T C 0.623 175.474 174.700 0.252 0.000 1.044 169 T CA -0.802 61.400 62.100 0.170 0.000 1.023 169 T CB 2.258 71.196 68.868 0.117 0.000 1.123 169 T HN 0.580 nan 8.240 nan 0.000 0.512 170 E N 1.293 121.591 120.200 0.164 0.000 2.150 170 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 170 E C 0.858 177.545 176.600 0.146 0.000 0.985 170 E CA 0.604 57.077 56.400 0.121 0.000 0.814 170 E CB -0.174 29.556 29.700 0.050 0.000 0.752 170 E HN 0.786 nan 8.360 nan 0.000 0.466 174 L N 4.806 126.030 121.223 0.001 0.000 2.282 174 L HA 1.011 5.351 4.340 -0.001 0.000 0.288 174 L C -0.333 176.483 176.870 -0.091 0.000 1.033 174 L CA 0.493 55.267 54.840 -0.110 0.000 0.807 174 L CB 1.225 43.150 42.059 -0.224 0.000 1.209 174 L HN 0.919 nan 8.230 nan 0.000 0.423 175 A N 3.718 126.462 122.820 -0.128 0.000 2.566 175 A HA 0.814 5.133 4.320 -0.001 0.000 0.292 175 A C -1.696 175.787 177.584 -0.168 0.000 1.112 175 A CA -0.488 51.440 52.037 -0.180 0.000 0.707 175 A CB 1.470 20.329 19.000 -0.234 0.000 1.302 175 A HN 0.719 nan 8.150 nan 0.000 0.409 176 D N -0.730 119.553 120.400 -0.195 0.000 2.566 176 D HA 0.504 5.143 4.640 -0.001 0.000 0.254 176 D C -0.602 175.549 176.300 -0.247 0.000 1.090 176 D CA -0.488 53.396 54.000 -0.193 0.000 1.034 176 D CB 1.141 41.844 40.800 -0.161 0.000 1.434 176 D HN 0.329 nan 8.370 nan 0.000 0.509 177 L N 0.070 121.141 121.223 -0.254 0.000 3.122 177 L HA 0.188 4.528 4.340 -0.001 0.000 0.274 177 L C 0.194 176.920 176.870 -0.241 0.000 1.222 177 L CA -0.299 54.364 54.840 -0.295 0.000 1.028 177 L CB 0.643 42.464 42.059 -0.396 0.000 1.386 177 L HN 0.285 nan 8.230 nan 0.000 0.578 178 T N -0.862 113.549 114.554 -0.238 0.000 2.918 178 T HA 0.029 4.379 4.350 -0.001 0.000 0.302 178 T C 1.389 175.835 174.700 -0.424 0.000 1.045 178 T CA -0.076 61.869 62.100 -0.258 0.000 1.114 178 T CB 1.726 70.473 68.868 -0.202 0.000 0.965 178 T HN 0.064 nan 8.240 nan 0.000 0.540 179 S N 0.700 116.111 115.700 -0.482 0.000 2.507 179 S HA 0.053 4.522 4.470 -0.001 0.000 0.235 179 S C 0.954 175.259 174.600 -0.491 0.000 0.988 179 S CA 0.097 57.799 58.200 -0.831 0.000 0.944 179 S CB -0.374 62.587 63.200 -0.399 0.000 0.762 179 S HN 0.707 nan 8.310 nan 0.000 0.526 180 V N -1.517 118.241 119.914 -0.260 0.000 2.769 180 V HA 0.627 4.747 4.120 -0.001 0.000 0.312 180 V C 0.103 176.113 176.094 -0.139 0.000 1.061 180 V CA -0.897 61.358 62.300 -0.074 0.000 0.931 180 V CB 2.170 33.959 31.823 -0.057 0.000 1.010 180 V HN -0.171 nan 8.190 nan 0.000 0.433 181 K N 1.577 121.927 120.400 -0.082 0.000 2.403 181 K HA 0.227 4.547 4.320 -0.001 0.000 0.199 181 K C 1.824 178.381 176.600 -0.072 0.000 1.199 181 K CA 0.262 56.453 56.287 -0.160 0.000 0.924 181 K CB 0.371 32.675 32.500 -0.326 0.000 1.137 181 K HN 0.767 nan 8.250 nan 0.000 0.510 182 R N 2.158 122.652 120.500 -0.010 0.000 2.080 182 R HA -0.153 4.187 4.340 -0.001 0.000 0.236 182 R C 1.737 178.021 176.300 -0.025 0.000 1.137 182 R CA 1.935 58.032 56.100 -0.005 0.000 0.943 182 R CB 0.110 30.421 30.300 0.018 0.000 0.846 182 R HN 0.205 nan 8.270 nan 0.000 0.431 183 E N -0.758 119.424 120.200 -0.030 0.000 2.076 183 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 183 E C -0.922 175.651 176.600 -0.045 0.000 0.979 183 E CA 0.670 57.050 56.400 -0.034 0.000 0.807 183 E CB -0.542 29.139 29.700 -0.032 0.000 0.761 183 E HN 0.427 nan 8.360 nan 0.000 0.454 184 P HA -0.163 nan 4.420 nan 0.000 0.215 184 P C 1.539 178.800 177.300 -0.065 0.000 1.153 184 P CA 0.822 63.880 63.100 -0.069 0.000 0.853 184 P CB 0.057 31.699 31.700 -0.097 0.000 0.788 185 L N -0.288 120.892 121.223 -0.072 0.000 2.046 185 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 185 L C 2.242 179.087 176.870 -0.042 0.000 1.077 185 L CA 2.024 56.825 54.840 -0.064 0.000 0.747 185 L CB -1.434 40.584 42.059 -0.068 0.000 0.896 185 L HN -0.120 nan 8.230 nan 0.000 0.432 186 A N -0.987 121.811 122.820 -0.036 0.000 1.972 186 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 186 A C 1.638 179.209 177.584 -0.022 0.000 1.169 186 A CA 1.164 53.184 52.037 -0.028 0.000 0.635 186 A CB -0.436 18.549 19.000 -0.025 0.000 0.810 186 A HN 0.385 nan 8.150 nan 0.000 0.446 190 E N 1.500 121.704 120.200 0.007 0.000 2.072 190 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 190 E C 1.812 178.427 176.600 0.026 0.000 0.982 190 E CA 1.998 58.401 56.400 0.006 0.000 0.803 190 E CB 0.386 30.085 29.700 -0.002 0.000 0.755 190 E HN 0.360 nan 8.360 nan 0.000 0.453 191 V N -1.228 118.714 119.914 0.047 0.000 3.129 191 V HA 0.086 4.205 4.120 -0.001 0.000 0.259 191 V C 0.457 176.632 176.094 0.135 0.000 1.116 191 V CA 0.783 63.123 62.300 0.066 0.000 1.127 191 V CB -0.425 31.429 31.823 0.052 0.000 0.742 191 V HN 0.220 nan 8.190 nan 0.000 0.474 192 H N 0.210 119.289 119.070 0.014 0.000 2.679 192 H HA 0.562 5.118 4.556 -0.001 0.000 0.360 192 H C 0.822 176.172 175.328 0.036 0.000 1.105 192 H CA 0.204 56.272 56.048 0.033 0.000 1.196 192 H CB 2.297 32.083 29.762 0.040 0.000 1.636 192 H HN 0.177 nan 8.280 nan 0.000 0.531 193 T N 0.476 114.861 114.554 -0.282 0.000 3.060 193 T HA 0.312 4.662 4.350 -0.001 0.000 0.249 193 T C 1.053 175.580 174.700 -0.289 0.000 1.079 193 T CA 0.225 62.190 62.100 -0.226 0.000 1.013 193 T CB 0.116 68.942 68.868 -0.071 0.000 0.975 193 T HN 0.526 nan 8.240 nan 0.000 0.518 194 G N 1.096 109.376 108.800 -0.866 0.000 2.641 194 G HA2 0.620 4.580 3.960 -0.001 0.000 0.239 194 G HA3 0.620 4.580 3.960 -0.001 0.000 0.239 194 G C -0.101 174.837 174.900 0.063 0.000 1.402 194 G CA -0.648 44.288 45.100 -0.274 0.000 1.046 194 G HN 0.570 nan 8.290 nan 0.000 0.565 195 A N -1.272 121.806 122.820 0.430 0.000 2.520 195 A HA 0.489 4.809 4.320 -0.001 0.000 0.245 195 A C -0.395 177.423 177.584 0.391 0.000 1.072 195 A CA 0.146 52.473 52.037 0.483 0.000 0.761 195 A CB 0.185 19.497 19.000 0.520 0.000 1.004 195 A HN 0.873 nan 8.150 nan 0.000 0.499 196 V N 3.946 124.027 119.914 0.279 0.000 2.623 196 V HA 0.492 4.611 4.120 -0.001 0.000 0.304 196 V C -0.812 175.247 176.094 -0.059 0.000 1.054 196 V CA -0.447 61.922 62.300 0.115 0.000 0.882 196 V CB 1.424 33.296 31.823 0.083 0.000 1.002 196 V HN 0.884 nan 8.190 nan 0.000 0.424 197 L N 4.544 125.570 121.223 -0.328 0.000 2.381 197 L HA 0.963 5.303 4.340 -0.001 0.000 0.274 197 L C 0.187 176.848 176.870 -0.347 0.000 0.988 197 L CA 0.079 54.560 54.840 -0.598 0.000 0.824 197 L CB 1.910 43.222 42.059 -1.246 0.000 1.263 197 L HN 0.679 nan 8.230 nan 0.000 0.410 198 G N 5.711 114.354 108.800 -0.261 0.000 2.332 198 G HA2 0.615 4.574 3.960 -0.001 0.000 0.310 198 G HA3 0.615 4.574 3.960 -0.001 0.000 0.310 198 G C -1.170 173.596 174.900 -0.224 0.000 1.123 198 G CA -0.484 44.484 45.100 -0.219 0.000 0.873 198 G HN 0.630 nan 8.290 nan 0.000 0.460 199 L N 1.214 122.303 121.223 -0.224 0.000 2.341 199 L HA 0.514 4.854 4.340 -0.001 0.000 0.267 199 L C -0.463 176.324 176.870 -0.139 0.000 1.009 199 L CA -1.007 53.723 54.840 -0.182 0.000 0.819 199 L CB 2.801 44.733 42.059 -0.212 0.000 1.323 199 L HN 0.680 nan 8.230 nan 0.000 0.425 200 H N 2.501 121.450 119.070 -0.202 0.000 3.036 200 H HA 0.361 4.917 4.556 -0.001 0.000 0.295 200 H C -2.648 172.597 175.328 -0.138 0.000 1.124 200 H CA -1.844 54.103 56.048 -0.167 0.000 1.507 200 H CB 1.979 31.688 29.762 -0.089 0.000 1.591 200 H HN 0.325 nan 8.280 nan 0.000 0.510 204 G N -0.291 108.689 108.800 0.301 0.000 2.522 204 G HA2 0.556 4.515 3.960 -0.001 0.000 0.304 204 G HA3 0.556 4.515 3.960 -0.001 0.000 0.304 204 G C 0.355 175.436 174.900 0.302 0.000 1.210 204 G CA -0.609 44.616 45.100 0.208 0.000 0.960 204 G HN 1.369 nan 8.290 nan 0.000 0.497 205 A N -0.429 122.515 122.820 0.206 0.000 2.235 205 A HA 0.068 4.388 4.320 -0.001 0.000 0.208 205 A C 1.675 179.357 177.584 0.163 0.000 1.172 205 A CA 1.533 53.693 52.037 0.206 0.000 0.786 205 A CB -0.180 18.913 19.000 0.156 0.000 0.804 205 A HN 0.655 nan 8.150 nan 0.000 0.479 206 D N 0.508 120.993 120.400 0.142 0.000 2.340 206 D HA 0.003 4.643 4.640 -0.001 0.000 0.220 206 D C 0.784 177.137 176.300 0.087 0.000 1.039 206 D CA -0.234 53.828 54.000 0.103 0.000 0.866 206 D CB -0.834 40.019 40.800 0.088 0.000 0.913 206 D HN 0.645 nan 8.370 nan 0.000 0.523 207 I N -2.130 118.495 120.570 0.091 0.000 2.880 207 I HA 0.142 4.311 4.170 -0.001 0.000 0.296 207 I C 1.231 177.368 176.117 0.032 0.000 1.220 207 I CA -0.281 61.033 61.300 0.023 0.000 1.435 207 I CB 0.819 38.755 38.000 -0.108 0.000 1.339 207 I HN -0.166 nan 8.210 nan 0.000 0.583 208 A N 4.380 127.214 122.820 0.022 0.000 2.081 208 A HA 0.197 4.516 4.320 -0.001 0.000 0.214 208 A C 1.163 178.784 177.584 0.061 0.000 1.158 208 A CA 1.034 53.094 52.037 0.039 0.000 0.724 208 A CB -0.368 18.649 19.000 0.028 0.000 0.826 208 A HN 1.030 nan 8.150 nan 0.000 0.463 212 K N -0.245 120.144 120.400 -0.018 0.000 3.500 212 K HA -0.140 4.179 4.320 -0.001 0.000 0.313 212 K C 0.381 176.973 176.600 -0.014 0.000 1.338 212 K CA 2.013 58.299 56.287 -0.002 0.000 0.963 212 K CB -2.108 30.400 32.500 0.012 0.000 1.267 212 K HN 1.032 nan 8.250 nan 0.000 0.448 213 Q N -0.254 119.499 119.800 -0.078 0.000 2.340 213 Q HA 0.477 4.817 4.340 -0.001 0.000 0.249 213 Q C 0.462 176.512 176.000 0.084 0.000 0.957 213 Q CA -0.202 55.555 55.803 -0.077 0.000 0.882 213 Q CB 1.354 29.781 28.738 -0.517 0.000 1.235 213 Q HN 0.243 nan 8.270 nan 0.000 0.439 214 V N 1.918 121.959 119.914 0.212 0.000 2.483 214 V HA 0.390 4.509 4.120 -0.001 0.000 0.295 214 V C -0.170 176.081 176.094 0.262 0.000 1.035 214 V CA -0.654 61.763 62.300 0.196 0.000 0.896 214 V CB 1.962 33.857 31.823 0.120 0.000 0.986 214 V HN 0.473 nan 8.190 nan 0.000 0.447 215 V N 5.267 125.301 119.914 0.200 0.000 2.444 215 V HA 0.395 4.515 4.120 -0.001 0.000 0.294 215 V C -0.164 175.986 176.094 0.095 0.000 1.022 215 V CA -0.702 61.682 62.300 0.140 0.000 0.850 215 V CB 1.955 33.882 31.823 0.174 0.000 0.992 215 V HN 0.607 nan 8.190 nan 0.000 0.426 216 V N 5.389 125.345 119.914 0.070 0.000 2.488 216 V HA 0.381 4.500 4.120 -0.001 0.000 0.277 216 V C 0.470 176.583 176.094 0.032 0.000 1.046 216 V CA -0.391 61.974 62.300 0.107 0.000 0.986 216 V CB 1.093 33.036 31.823 0.200 0.000 0.989 216 V HN 0.876 nan 8.190 nan 0.000 0.475 217 R N 4.187 124.703 120.500 0.026 0.000 2.255 217 R HA 0.538 4.878 4.340 -0.001 0.000 0.326 217 R C -1.498 174.787 176.300 -0.025 0.000 0.986 217 R CA -0.372 55.711 56.100 -0.030 0.000 0.847 217 R CB 0.939 31.225 30.300 -0.024 0.000 1.111 217 R HN 0.752 nan 8.270 nan 0.000 0.452 218 C N 4.272 123.532 119.300 -0.066 0.000 2.316 218 C HA 0.337 4.796 4.460 -0.001 0.000 0.324 218 C C -0.724 174.241 174.990 -0.041 0.000 1.226 218 C CA -1.134 57.855 59.018 -0.047 0.000 1.450 218 C CB 0.785 28.478 27.740 -0.078 0.000 2.123 218 C HN 0.765 nan 8.230 nan 0.000 0.454 219 D N 1.544 121.955 120.400 0.018 0.000 2.414 219 D HA 0.323 4.963 4.640 -0.001 0.000 0.242 219 D C 0.901 177.224 176.300 0.037 0.000 1.129 219 D CA 0.473 54.526 54.000 0.088 0.000 0.885 219 D CB 1.464 42.333 40.800 0.116 0.000 1.198 219 D HN 0.749 nan 8.370 nan 0.000 0.437 220 G N 1.830 110.665 108.800 0.059 0.000 2.760 220 G HA2 0.069 4.028 3.960 -0.001 0.000 0.214 220 G HA3 0.069 4.028 3.960 -0.001 0.000 0.214 220 G C 0.288 175.172 174.900 -0.027 0.000 1.212 220 G CA 0.097 45.199 45.100 0.003 0.000 0.858 220 G HN 0.425 nan 8.290 nan 0.000 0.611 221 R N -1.715 118.790 120.500 0.009 0.000 2.594 221 R HA 0.373 4.713 4.340 -0.001 0.000 0.265 221 R C -1.184 175.071 176.300 -0.074 0.000 1.070 221 R CA -0.793 55.171 56.100 -0.226 0.000 0.909 221 R CB 0.808 30.812 30.300 -0.492 0.000 1.243 221 R HN 0.167 nan 8.270 nan 0.000 0.455 222 F N 1.813 121.762 119.950 -0.002 0.000 2.905 222 F HA -0.137 4.390 4.527 -0.001 0.000 0.291 222 F C -1.818 173.764 175.800 -0.364 0.000 1.002 222 F CA 0.254 58.199 58.000 -0.092 0.000 0.978 222 F CB -1.140 37.846 39.000 -0.024 0.000 1.036 222 F HN 0.589 nan 8.300 nan 0.000 0.820 223 P HA -0.194 nan 4.420 nan 0.000 0.220 223 P C 1.665 178.525 177.300 -0.733 0.000 1.148 223 P CA 1.995 64.465 63.100 -1.050 0.000 0.803 223 P CB 0.098 31.536 31.700 -0.437 0.000 0.782 224 E N 1.454 121.475 120.200 -0.298 0.000 2.219 224 E HA -0.218 4.131 4.350 -0.001 0.000 0.198 224 E C 1.729 178.272 176.600 -0.095 0.000 0.998 224 E CA 1.247 57.556 56.400 -0.151 0.000 0.818 224 E CB -0.905 28.755 29.700 -0.068 0.000 0.741 224 E HN 0.298 nan 8.360 nan 0.000 0.477 225 R N -0.055 120.389 120.500 -0.094 0.000 2.236 225 R HA -0.061 4.279 4.340 -0.001 0.000 0.208 225 R C 1.180 177.634 176.300 0.257 0.000 1.036 225 R CA 1.342 57.495 56.100 0.088 0.000 1.001 225 R CB -0.179 30.204 30.300 0.138 0.000 0.896 225 R HN 0.447 nan 8.270 nan 0.000 0.464 226 Y N -2.535 117.821 120.300 0.092 0.000 2.588 226 Y HA 0.353 4.902 4.550 -0.001 0.000 0.247 226 Y C 1.413 177.107 175.900 -0.343 0.000 1.157 226 Y CA -0.805 57.184 58.100 -0.185 0.000 1.215 226 Y CB -0.134 38.212 38.460 -0.190 0.000 1.245 226 Y HN -0.220 nan 8.280 nan 0.000 0.534 227 E N 2.355 122.507 120.200 -0.081 0.000 2.114 227 E HA -0.233 4.117 4.350 -0.001 0.000 0.199 227 E C 1.943 178.508 176.600 -0.059 0.000 1.008 227 E CA 2.648 59.019 56.400 -0.050 0.000 0.810 227 E CB -0.690 29.000 29.700 -0.016 0.000 0.739 227 E HN 0.683 nan 8.360 nan 0.000 0.456 228 W N 0.398 121.712 121.300 0.024 0.000 2.321 228 W HA -0.220 4.440 4.660 -0.001 0.000 0.306 228 W C 1.671 178.183 176.519 -0.011 0.000 1.217 228 W CA 0.948 58.302 57.345 0.015 0.000 1.257 228 W CB -1.268 28.208 29.460 0.028 0.000 1.145 228 W HN 0.219 nan 8.180 nan 0.000 0.509 229 L N 1.664 122.129 121.223 -1.263 0.000 2.072 229 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 229 L C 2.636 179.172 176.870 -0.557 0.000 1.079 229 L CA 1.703 55.820 54.840 -1.205 0.000 0.752 229 L CB -1.079 40.092 42.059 -1.480 0.000 0.906 229 L HN -0.043 nan 8.230 nan 0.000 0.436 230 L N -0.728 120.270 121.223 -0.374 0.000 2.046 230 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 230 L C 2.484 179.227 176.870 -0.211 0.000 1.077 230 L CA 1.494 56.198 54.840 -0.227 0.000 0.747 230 L CB -0.667 41.326 42.059 -0.110 0.000 0.896 230 L HN 0.323 nan 8.230 nan 0.000 0.432 231 E N -0.379 119.726 120.200 -0.158 0.000 2.110 231 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 231 E C 2.165 178.649 176.600 -0.192 0.000 0.988 231 E CA 1.048 57.380 56.400 -0.113 0.000 0.804 231 E CB -0.034 29.657 29.700 -0.014 0.000 0.745 231 E HN 0.338 nan 8.360 nan 0.000 0.458 232 Q N 1.098 120.758 119.800 -0.233 0.000 2.061 232 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 232 Q C 1.948 177.307 176.000 -1.069 0.000 0.984 232 Q CA 1.423 56.991 55.803 -0.392 0.000 0.846 232 Q CB -0.222 28.425 28.738 -0.153 0.000 0.902 232 Q HN 0.299 nan 8.270 nan 0.000 0.421 233 I N 0.155 120.088 120.570 -1.063 0.000 2.208 233 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 233 I C 2.393 178.129 176.117 -0.635 0.000 1.097 233 I CA 1.563 62.176 61.300 -1.145 0.000 1.363 233 I CB -0.308 37.388 38.000 -0.507 0.000 1.051 233 I HN 0.339 nan 8.210 nan 0.000 0.413 234 Q N 0.103 119.675 119.800 -0.381 0.000 2.167 234 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 234 Q C 2.339 178.248 176.000 -0.152 0.000 0.970 234 Q CA 1.066 56.755 55.803 -0.190 0.000 0.855 234 Q CB 0.045 28.715 28.738 -0.114 0.000 0.911 234 Q HN 0.479 nan 8.270 nan 0.000 0.438 235 I N -0.193 120.241 120.570 -0.228 0.000 2.264 235 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 235 I C 1.599 177.723 176.117 0.013 0.000 1.111 235 I CA 1.266 62.521 61.300 -0.075 0.000 1.382 235 I CB -0.894 37.083 38.000 -0.039 0.000 1.060 235 I HN 0.440 nan 8.210 nan 0.000 0.418 236 W N 0.748 121.876 121.300 -0.286 0.000 2.699 236 W HA 0.156 4.816 4.660 -0.001 0.000 0.249 236 W C 1.870 178.304 176.519 -0.142 0.000 1.280 236 W CA 1.142 58.221 57.345 -0.443 0.000 1.345 236 W CB -1.219 27.905 29.460 -0.561 0.000 1.128 236 W HN 0.426 nan 8.180 nan 0.000 0.642 237 G N -1.128 107.719 108.800 0.078 0.000 2.184 237 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.206 237 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.206 237 G C 0.527 175.433 174.900 0.010 0.000 0.995 237 G CA -0.249 44.885 45.100 0.056 0.000 0.651 237 G HN 0.438 nan 8.290 nan 0.000 0.511 238 A N -0.098 122.714 122.820 -0.013 0.000 2.366 238 A HA 0.824 5.144 4.320 -0.001 0.000 0.249 238 A C 0.526 178.116 177.584 0.009 0.000 1.084 238 A CA 1.333 53.365 52.037 -0.008 0.000 0.794 238 A CB 0.424 19.438 19.000 0.024 0.000 1.034 238 A HN 1.806 nan 8.150 nan 0.000 0.491 239 K N 1.371 121.797 120.400 0.044 0.000 2.221 239 K HA 0.650 4.969 4.320 -0.001 0.000 0.258 239 K C -0.751 175.900 176.600 0.085 0.000 0.944 239 K CA -0.624 55.698 56.287 0.059 0.000 0.823 239 K CB 0.947 33.493 32.500 0.076 0.000 1.113 239 K HN 0.580 nan 8.250 nan 0.000 0.431 240 I N 2.036 122.648 120.570 0.070 0.000 2.392 240 I HA 0.436 4.605 4.170 -0.001 0.000 0.295 240 I C -0.726 175.461 176.117 0.118 0.000 0.985 240 I CA -1.208 60.133 61.300 0.068 0.000 1.221 240 I CB 1.050 39.051 38.000 0.002 0.000 1.366 240 I HN 0.796 nan 8.210 nan 0.000 0.467 241 Y N 4.781 125.098 120.300 0.028 0.000 2.391 241 Y HA 0.355 4.905 4.550 -0.001 0.000 0.341 241 Y C -0.105 175.817 175.900 0.036 0.000 0.965 241 Y CA -0.589 57.530 58.100 0.033 0.000 1.067 241 Y CB 1.765 40.249 38.460 0.040 0.000 1.199 241 Y HN 0.581 nan 8.280 nan 0.000 0.450 242 Q N 3.881 123.445 119.800 -0.394 0.000 2.271 242 Q HA 0.617 4.957 4.340 -0.001 0.000 0.258 242 Q C -0.946 175.015 176.000 -0.065 0.000 0.936 242 Q CA -0.442 55.260 55.803 -0.169 0.000 0.909 242 Q CB 1.234 29.864 28.738 -0.180 0.000 1.253 242 Q HN 0.845 nan 8.270 nan 0.000 0.440 243 T N 0.024 114.615 114.554 0.061 0.000 2.812 243 T HA 0.467 4.817 4.350 -0.001 0.000 0.294 243 T C -0.539 174.206 174.700 0.075 0.000 1.159 243 T CA -1.039 61.126 62.100 0.107 0.000 1.008 243 T CB 0.851 69.842 68.868 0.205 0.000 1.289 243 T HN 0.763 nan 8.240 nan 0.000 0.514 244 N N -0.026 118.722 118.700 0.079 0.000 2.463 244 N HA 0.556 5.296 4.740 -0.001 0.000 0.270 244 N C 1.362 176.926 175.510 0.089 0.000 1.205 244 N CA -0.251 52.834 53.050 0.059 0.000 0.974 244 N CB 0.723 39.235 38.487 0.041 0.000 1.197 244 N HN 0.840 nan 8.380 nan 0.000 0.504 245 A N 0.473 123.326 122.820 0.055 0.000 1.930 245 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 245 A C 1.913 179.568 177.584 0.119 0.000 1.175 245 A CA 1.710 53.783 52.037 0.060 0.000 0.627 245 A CB -1.392 17.607 19.000 -0.003 0.000 0.815 245 A HN 0.808 nan 8.150 nan 0.000 0.443 246 T N -0.435 114.171 114.554 0.086 0.000 2.708 246 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 246 T C 1.916 176.696 174.700 0.133 0.000 1.037 246 T CA 1.695 63.848 62.100 0.089 0.000 1.146 246 T CB -0.222 68.673 68.868 0.045 0.000 0.865 246 T HN 0.584 nan 8.240 nan 0.000 0.435 247 E N 0.785 121.067 120.200 0.136 0.000 2.110 247 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 247 E C 1.977 178.699 176.600 0.202 0.000 0.988 247 E CA 1.192 57.698 56.400 0.177 0.000 0.804 247 E CB -0.412 29.375 29.700 0.145 0.000 0.745 247 E HN 0.621 nan 8.360 nan 0.000 0.458 248 H N 0.390 119.529 119.070 0.115 0.000 2.289 248 H HA -0.151 4.404 4.556 -0.001 0.000 0.296 248 H C 1.143 176.533 175.328 0.104 0.000 1.091 248 H CA 2.142 58.256 56.048 0.111 0.000 1.274 248 H CB -0.066 29.751 29.762 0.093 0.000 1.364 248 H HN 0.178 nan 8.280 nan 0.000 0.490 249 D N -0.670 119.826 120.400 0.159 0.000 2.144 249 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 249 D C 2.248 178.561 176.300 0.022 0.000 0.984 249 D CA 1.316 55.358 54.000 0.071 0.000 0.834 249 D CB -0.675 40.204 40.800 0.131 0.000 0.955 249 D HN 0.554 nan 8.370 nan 0.000 0.465 250 H N 0.884 119.960 119.070 0.009 0.000 2.319 250 H HA -0.030 4.526 4.556 -0.001 0.000 0.299 250 H C 0.770 176.146 175.328 0.081 0.000 1.092 250 H CA 1.193 57.265 56.048 0.039 0.000 1.302 250 H CB -0.027 29.784 29.762 0.081 0.000 1.373 250 H HN -0.030 nan 8.280 nan 0.000 0.497 254 Y N 1.411 121.624 120.300 -0.145 0.000 2.343 254 Y HA 0.456 5.006 4.550 -0.001 0.000 0.294 254 Y C 2.213 178.050 175.900 -0.105 0.000 1.122 254 Y CA 0.229 58.260 58.100 -0.115 0.000 1.173 254 Y CB -0.246 38.140 38.460 -0.124 0.000 1.077 254 Y HN 0.168 nan 8.280 nan 0.000 0.542 255 I N -0.313 120.269 120.570 0.020 0.000 2.315 255 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 255 I C 1.883 177.919 176.117 -0.135 0.000 1.117 255 I CA 1.656 62.933 61.300 -0.038 0.000 1.404 255 I CB -0.167 37.812 38.000 -0.035 0.000 1.071 255 I HN 0.351 nan 8.210 nan 0.000 0.419 256 Q N -0.385 119.343 119.800 -0.121 0.000 2.644 256 Q HA 0.198 4.537 4.340 -0.001 0.000 0.220 256 Q C 2.351 178.310 176.000 -0.068 0.000 0.866 256 Q CA 0.715 56.433 55.803 -0.141 0.000 0.915 256 Q CB -0.003 28.817 28.738 0.136 0.000 1.191 256 Q HN 0.378 nan 8.270 nan 0.000 0.641 257 A N 1.433 124.242 122.820 -0.019 0.000 1.858 257 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 257 A C 2.065 179.674 177.584 0.042 0.000 1.190 257 A CA 1.427 53.478 52.037 0.022 0.000 0.617 257 A CB -0.783 18.180 19.000 -0.062 0.000 0.827 257 A HN 0.310 nan 8.150 nan 0.000 0.443 258 L N -0.472 120.728 121.223 -0.039 0.000 1.989 258 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 258 L C 2.396 179.314 176.870 0.080 0.000 1.071 258 L CA 2.669 57.523 54.840 0.024 0.000 0.749 258 L CB -0.650 41.399 42.059 -0.016 0.000 0.890 258 L HN 0.368 nan 8.230 nan 0.000 0.431 259 R N -1.157 119.314 120.500 -0.049 0.000 2.075 259 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 259 R C 2.362 178.627 176.300 -0.059 0.000 1.126 259 R CA 1.746 57.787 56.100 -0.098 0.000 0.963 259 R CB -0.679 29.476 30.300 -0.242 0.000 0.858 259 R HN 0.576 nan 8.270 nan 0.000 0.435 260 H N -1.038 118.085 119.070 0.088 0.000 2.436 260 H HA -0.046 4.510 4.556 -0.001 0.000 0.294 260 H C 1.700 177.067 175.328 0.066 0.000 1.048 260 H CA 1.262 57.325 56.048 0.024 0.000 1.353 260 H CB -0.595 29.220 29.762 0.087 0.000 1.414 260 H HN 0.199 nan 8.280 nan 0.000 0.536 261 F N 1.578 121.610 119.950 0.137 0.000 2.095 261 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 261 F C 2.766 178.670 175.800 0.174 0.000 1.104 261 F CA 1.684 59.767 58.000 0.139 0.000 1.232 261 F CB -0.369 38.674 39.000 0.072 0.000 0.987 261 F HN 0.041 nan 8.300 nan 0.000 0.475 262 S N -0.809 114.941 115.700 0.083 0.000 2.356 262 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 262 S C 2.061 176.619 174.600 -0.070 0.000 1.032 262 S CA 2.107 60.296 58.200 -0.018 0.000 1.005 262 S CB -0.796 62.459 63.200 0.092 0.000 0.867 262 S HN 0.561 nan 8.310 nan 0.000 0.449 263 T N 1.549 116.101 114.554 -0.003 0.000 2.759 263 T HA -0.078 4.272 4.350 -0.001 0.000 0.269 263 T C 1.336 176.052 174.700 0.026 0.000 1.042 263 T CA 1.496 63.601 62.100 0.008 0.000 1.140 263 T CB -0.554 68.319 68.868 0.008 0.000 0.864 263 T HN 0.544 nan 8.240 nan 0.000 0.455 264 F N 2.436 122.301 119.950 -0.143 0.000 2.069 264 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 264 F C 2.466 178.238 175.800 -0.046 0.000 1.113 264 F CA 1.136 59.102 58.000 -0.056 0.000 1.214 264 F CB -0.827 38.075 39.000 -0.162 0.000 0.978 264 F HN 0.141 nan 8.300 nan 0.000 0.474 265 A N 0.587 123.160 122.820 -0.411 0.000 1.908 265 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 265 A C 2.155 179.563 177.584 -0.293 0.000 1.181 265 A CA 1.966 53.721 52.037 -0.469 0.000 0.627 265 A CB -1.086 17.621 19.000 -0.489 0.000 0.818 265 A HN 0.614 nan 8.150 nan 0.000 0.445 266 N N -0.352 118.244 118.700 -0.174 0.000 2.188 266 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 266 N C 1.873 177.349 175.510 -0.056 0.000 1.018 266 N CA 1.221 54.227 53.050 -0.072 0.000 0.858 266 N CB -0.298 38.176 38.487 -0.022 0.000 0.989 266 N HN 0.508 nan 8.380 nan 0.000 0.426 267 G N 1.677 110.443 108.800 -0.057 0.000 2.394 267 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.215 267 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.215 267 G C 1.582 176.256 174.900 -0.377 0.000 1.165 267 G CA 0.171 45.174 45.100 -0.162 0.000 0.784 267 G HN 0.166 nan 8.290 nan 0.000 0.535 268 L N 0.348 121.291 121.223 -0.465 0.000 2.043 268 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 268 L C 2.440 179.150 176.870 -0.266 0.000 1.075 268 L CA 2.503 57.064 54.840 -0.466 0.000 0.752 268 L CB -0.871 40.794 42.059 -0.658 0.000 0.891 268 L HN 0.455 nan 8.230 nan 0.000 0.432 269 H N -1.357 117.551 119.070 -0.271 0.000 2.326 269 H HA -0.143 4.413 4.556 -0.001 0.000 0.301 269 H C 2.175 177.411 175.328 -0.153 0.000 1.081 269 H CA 1.883 57.819 56.048 -0.185 0.000 1.334 269 H CB 0.130 29.795 29.762 -0.162 0.000 1.385 269 H HN 0.313 nan 8.280 nan 0.000 0.504 270 L N 1.469 122.567 121.223 -0.209 0.000 2.042 270 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 270 L C 2.957 179.682 176.870 -0.241 0.000 1.076 270 L CA 2.058 56.770 54.840 -0.213 0.000 0.749 270 L CB -1.152 40.833 42.059 -0.122 0.000 0.893 270 L HN 0.411 nan 8.230 nan 0.000 0.432 271 S N -1.536 114.011 115.700 -0.255 0.000 2.469 271 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 271 S C 1.735 176.214 174.600 -0.202 0.000 0.998 271 S CA 0.936 58.996 58.200 -0.233 0.000 0.957 271 S CB -0.383 62.653 63.200 -0.274 0.000 0.764 271 S HN 0.531 nan 8.310 nan 0.000 0.514 272 K N 0.324 120.583 120.400 -0.234 0.000 2.404 272 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 272 K C 0.176 176.652 176.600 -0.207 0.000 1.023 272 K CA 0.006 56.171 56.287 -0.203 0.000 1.094 272 K CB 0.165 32.543 32.500 -0.204 0.000 0.841 272 K HN 0.346 nan 8.250 nan 0.000 0.523 273 Q N 1.273 120.930 119.800 -0.239 0.000 2.260 273 Q HA 0.157 4.497 4.340 -0.001 0.000 0.242 273 Q C -2.214 173.708 176.000 -0.129 0.000 0.932 273 Q CA -2.279 53.404 55.803 -0.200 0.000 0.891 273 Q CB 0.467 29.072 28.738 -0.222 0.000 1.222 273 Q HN 0.009 nan 8.270 nan 0.000 0.453 274 P HA 0.241 nan 4.420 nan 0.000 0.231 274 P C -0.686 176.576 177.300 -0.064 0.000 1.811 274 P CA 0.124 63.181 63.100 -0.071 0.000 1.051 274 P CB -0.461 31.205 31.700 -0.057 0.000 1.951 275 I N -1.615 118.914 120.570 -0.069 0.000 3.006 275 I HA 0.585 4.755 4.170 -0.001 0.000 0.306 275 I C -1.515 174.569 176.117 -0.056 0.000 1.250 275 I CA -1.483 59.782 61.300 -0.059 0.000 0.996 275 I CB 2.590 40.553 38.000 -0.062 0.000 1.261 275 I HN -0.186 nan 8.210 nan 0.000 0.442 276 N N 2.680 121.353 118.700 -0.046 0.000 2.417 276 N HA 0.355 5.094 4.740 -0.001 0.000 0.274 276 N C 0.199 175.687 175.510 -0.037 0.000 0.987 276 N CA -0.729 52.296 53.050 -0.041 0.000 0.912 276 N CB 1.821 40.288 38.487 -0.033 0.000 1.177 276 N HN 0.810 nan 8.380 nan 0.000 0.490 277 L N 4.496 125.696 121.223 -0.037 0.000 2.042 277 L HA 0.019 4.359 4.340 -0.001 0.000 0.210 277 L C 1.926 178.784 176.870 -0.019 0.000 1.076 277 L CA 2.197 57.019 54.840 -0.030 0.000 0.749 277 L CB -0.929 41.112 42.059 -0.031 0.000 0.893 277 L HN 0.767 nan 8.230 nan 0.000 0.432 278 A N -0.758 122.052 122.820 -0.018 0.000 1.972 278 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 278 A C 2.038 179.614 177.584 -0.014 0.000 1.169 278 A CA 1.932 53.962 52.037 -0.012 0.000 0.635 278 A CB -0.843 18.150 19.000 -0.011 0.000 0.810 278 A HN 0.608 nan 8.150 nan 0.000 0.446 279 N N 0.101 118.789 118.700 -0.020 0.000 2.142 279 N HA -0.057 4.682 4.740 -0.001 0.000 0.186 279 N C 1.535 177.030 175.510 -0.026 0.000 1.023 279 N CA 1.317 54.354 53.050 -0.023 0.000 0.852 279 N CB -0.362 38.110 38.487 -0.026 0.000 0.998 279 N HN 0.491 nan 8.380 nan 0.000 0.424 280 L N 0.140 121.347 121.223 -0.026 0.000 2.046 280 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 280 L C 1.968 178.828 176.870 -0.017 0.000 1.077 280 L CA 0.913 55.736 54.840 -0.028 0.000 0.747 280 L CB -0.547 41.499 42.059 -0.022 0.000 0.896 280 L HN 0.204 nan 8.230 nan 0.000 0.432 281 L N -0.109 121.111 121.223 -0.004 0.000 2.083 281 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 281 L C 2.864 179.737 176.870 0.005 0.000 1.083 281 L CA 1.071 55.916 54.840 0.009 0.000 0.752 281 L CB -0.699 41.367 42.059 0.012 0.000 0.899 281 L HN 0.243 nan 8.230 nan 0.000 0.433 282 A N -0.123 122.694 122.820 -0.005 0.000 2.019 282 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 282 A C 2.078 179.655 177.584 -0.012 0.000 1.164 282 A CA 1.296 53.330 52.037 -0.006 0.000 0.644 282 A CB -0.508 18.486 19.000 -0.010 0.000 0.805 282 A HN 0.440 nan 8.150 nan 0.000 0.449 283 L N -0.323 120.884 121.223 -0.026 0.000 2.592 283 L HA 0.119 4.459 4.340 -0.001 0.000 0.227 283 L C 0.094 176.932 176.870 -0.052 0.000 1.127 283 L CA -0.177 54.635 54.840 -0.047 0.000 0.884 283 L CB 0.174 42.188 42.059 -0.075 0.000 1.065 283 L HN 0.096 nan 8.230 nan 0.000 0.457 284 S N 0.323 116.018 115.700 -0.009 0.000 2.422 284 S HA 0.301 4.771 4.470 -0.001 0.000 0.308 284 S C 0.472 175.127 174.600 0.091 0.000 1.097 284 S CA -0.667 57.561 58.200 0.048 0.000 1.099 284 S CB 1.356 64.611 63.200 0.091 0.000 0.976 284 S HN 0.325 nan 8.310 nan 0.000 0.471 285 S N 3.972 119.759 115.700 0.146 0.000 2.606 285 S HA 0.218 4.688 4.470 -0.001 0.000 0.257 285 S C -1.915 172.763 174.600 0.131 0.000 1.327 285 S CA -0.877 57.404 58.200 0.136 0.000 0.984 285 S CB -0.295 63.006 63.200 0.168 0.000 0.941 285 S HN 0.315 nan 8.310 nan 0.000 0.576 286 P HA -0.120 nan 4.420 nan 0.000 0.216 286 P C 1.530 178.851 177.300 0.035 0.000 1.153 286 P CA 0.688 63.820 63.100 0.054 0.000 0.858 286 P CB -0.076 31.645 31.700 0.036 0.000 0.789 287 I N -2.168 118.405 120.570 0.005 0.000 2.286 287 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 287 I C 1.905 177.935 176.117 -0.145 0.000 1.115 287 I CA 1.577 62.819 61.300 -0.097 0.000 1.392 287 I CB -0.791 37.096 38.000 -0.188 0.000 1.065 287 I HN -0.099 nan 8.210 nan 0.000 0.418 288 Y N 0.342 120.652 120.300 0.018 0.000 2.263 288 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 288 Y C 2.760 178.669 175.900 0.015 0.000 1.130 288 Y CA 1.725 59.835 58.100 0.016 0.000 1.179 288 Y CB -0.559 37.909 38.460 0.014 0.000 0.998 288 Y HN 0.126 nan 8.280 nan 0.000 0.532 289 R N 0.053 120.647 120.500 0.156 0.000 2.081 289 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 289 R C 2.109 178.446 176.300 0.061 0.000 1.131 289 R CA 1.488 57.644 56.100 0.093 0.000 0.960 289 R CB -0.575 29.766 30.300 0.069 0.000 0.856 289 R HN 0.338 nan 8.270 nan 0.000 0.436 290 L N 1.612 122.856 121.223 0.035 0.000 2.083 290 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 290 L C 1.915 178.793 176.870 0.013 0.000 1.083 290 L CA 1.799 56.648 54.840 0.015 0.000 0.752 290 L CB -0.433 41.621 42.059 -0.007 0.000 0.899 290 L HN 0.181 nan 8.230 nan 0.000 0.433 291 E N -0.201 120.002 120.200 0.006 0.000 2.070 291 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 291 E C 2.273 178.903 176.600 0.049 0.000 1.004 291 E CA 1.854 58.266 56.400 0.020 0.000 0.805 291 E CB -0.444 29.277 29.700 0.036 0.000 0.744 291 E HN 0.536 nan 8.360 nan 0.000 0.451 292 L N 0.607 121.869 121.223 0.065 0.000 2.109 292 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 292 L C 1.609 178.512 176.870 0.055 0.000 1.086 292 L CA 0.314 55.190 54.840 0.060 0.000 0.760 292 L CB -0.427 41.666 42.059 0.057 0.000 0.910 292 L HN -0.035 nan 8.230 nan 0.000 0.437 296 G N 2.556 111.463 108.800 0.179 0.000 2.432 296 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 296 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 296 G C 1.473 176.498 174.900 0.208 0.000 1.135 296 G CA 1.262 46.499 45.100 0.228 0.000 0.767 296 G HN 0.499 nan 8.290 nan 0.000 0.550 297 R N -0.147 120.414 120.500 0.101 0.000 2.193 297 R HA 0.079 4.419 4.340 -0.001 0.000 0.229 297 R C 2.266 178.553 176.300 -0.021 0.000 1.110 297 R CA 1.151 57.283 56.100 0.053 0.000 0.988 297 R CB -0.621 29.703 30.300 0.039 0.000 0.871 297 R HN 0.338 nan 8.270 nan 0.000 0.458 298 L N 0.925 122.061 121.223 -0.145 0.000 2.042 298 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 298 L C 1.570 178.150 176.870 -0.484 0.000 1.076 298 L CA 1.651 56.212 54.840 -0.465 0.000 0.749 298 L CB -0.375 41.209 42.059 -0.793 0.000 0.893 298 L HN 0.098 nan 8.230 nan 0.000 0.432 299 F N -0.633 119.295 119.950 -0.036 0.000 2.780 299 F HA 0.178 4.704 4.527 -0.000 0.000 0.299 299 F C 2.297 178.112 175.800 0.025 0.000 1.146 299 F CA 0.576 58.577 58.000 0.003 0.000 1.428 299 F CB -0.883 38.118 39.000 0.002 0.000 1.115 299 F HN 0.156 nan 8.300 nan 0.000 0.583 300 A N -0.651 122.249 122.820 0.133 0.000 2.167 300 A HA -0.000 4.319 4.320 -0.001 0.000 0.214 300 A C 1.193 178.829 177.584 0.086 0.000 1.151 300 A CA 0.409 52.507 52.037 0.101 0.000 0.735 300 A CB -0.374 18.675 19.000 0.082 0.000 0.802 300 A HN 0.348 nan 8.150 nan 0.000 0.467 301 Q N -0.076 119.769 119.800 0.076 0.000 2.199 301 Q HA 0.326 4.665 4.340 -0.001 0.000 0.205 301 Q C -1.216 174.858 176.000 0.123 0.000 1.001 301 Q CA -1.110 54.760 55.803 0.111 0.000 1.019 301 Q CB 0.423 29.273 28.738 0.186 0.000 1.132 301 Q HN 0.192 nan 8.270 nan 0.000 0.530 302 D N 0.376 120.847 120.400 0.119 0.000 2.317 302 D HA 0.159 4.799 4.640 -0.001 0.000 0.252 302 D C 0.335 176.709 176.300 0.122 0.000 1.174 302 D CA 0.052 54.102 54.000 0.084 0.000 0.866 302 D CB 1.519 42.334 40.800 0.024 0.000 1.127 302 D HN 0.659 nan 8.370 nan 0.000 0.467 303 A N 3.464 126.348 122.820 0.107 0.000 1.940 303 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 303 A C 1.835 179.453 177.584 0.056 0.000 1.176 303 A CA 1.403 53.501 52.037 0.102 0.000 0.631 303 A CB -0.256 18.796 19.000 0.086 0.000 0.814 303 A HN 0.492 nan 8.150 nan 0.000 0.446 304 E N -0.593 119.619 120.200 0.019 0.000 2.110 304 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 304 E C 1.835 178.397 176.600 -0.063 0.000 0.988 304 E CA 1.030 57.420 56.400 -0.018 0.000 0.804 304 E CB -0.337 29.352 29.700 -0.018 0.000 0.745 304 E HN 0.548 nan 8.360 nan 0.000 0.458 305 L N -0.440 120.714 121.223 -0.114 0.000 1.994 305 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 305 L C 1.751 178.419 176.870 -0.337 0.000 1.071 305 L CA 1.806 56.486 54.840 -0.267 0.000 0.745 305 L CB -0.517 41.301 42.059 -0.402 0.000 0.892 305 L HN 0.146 nan 8.230 nan 0.000 0.431 306 Y N -0.354 119.883 120.300 -0.105 0.000 2.293 306 Y HA -0.072 4.478 4.550 -0.001 0.000 0.291 306 Y C 2.517 178.362 175.900 -0.092 0.000 1.137 306 Y CA 1.126 59.157 58.100 -0.116 0.000 1.202 306 Y CB -1.041 37.316 38.460 -0.172 0.000 0.990 306 Y HN 0.311 nan 8.280 nan 0.000 0.537 307 A N 0.143 122.972 122.820 0.014 0.000 1.877 307 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 307 A C 1.850 179.414 177.584 -0.032 0.000 1.186 307 A CA 2.143 54.163 52.037 -0.029 0.000 0.620 307 A CB -0.648 18.328 19.000 -0.040 0.000 0.822 307 A HN 0.326 nan 8.150 nan 0.000 0.443 308 D N -0.260 120.110 120.400 -0.051 0.000 2.183 308 D HA -0.025 4.615 4.640 -0.001 0.000 0.203 308 D C 1.883 178.149 176.300 -0.056 0.000 0.969 308 D CA 0.733 54.698 54.000 -0.058 0.000 0.842 308 D CB -0.273 40.483 40.800 -0.073 0.000 0.957 308 D HN 0.510 nan 8.370 nan 0.000 0.484 309 I N 0.860 121.395 120.570 -0.060 0.000 2.142 309 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 309 I C 1.376 177.494 176.117 0.002 0.000 1.078 309 I CA 0.619 61.901 61.300 -0.029 0.000 1.343 309 I CB -0.145 37.851 38.000 -0.007 0.000 1.046 309 I HN -0.091 nan 8.210 nan 0.000 0.405 313 K N -0.558 119.816 120.400 -0.043 0.000 2.575 313 K HA 0.495 4.814 4.320 -0.001 0.000 0.279 313 K C 0.453 177.023 176.600 -0.049 0.000 0.969 313 K CA -0.070 56.194 56.287 -0.039 0.000 0.868 313 K CB 1.410 33.893 32.500 -0.028 0.000 1.457 313 K HN -0.096 nan 8.250 nan 0.000 0.426 314 S N -0.276 115.399 115.700 -0.041 0.000 2.419 314 S HA -0.214 4.255 4.470 -0.001 0.000 0.233 314 S C 1.580 176.147 174.600 -0.056 0.000 1.016 314 S CA 1.408 59.581 58.200 -0.046 0.000 0.974 314 S CB -0.364 62.816 63.200 -0.034 0.000 0.786 314 S HN 0.771 nan 8.310 nan 0.000 0.492 315 E N 1.724 121.894 120.200 -0.050 0.000 2.160 315 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 315 E C 1.442 177.969 176.600 -0.122 0.000 0.991 315 E CA 1.318 57.682 56.400 -0.060 0.000 0.810 315 E CB -0.178 29.507 29.700 -0.026 0.000 0.742 315 E HN 0.540 nan 8.360 nan 0.000 0.466 316 N N 0.583 119.206 118.700 -0.128 0.000 2.142 316 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 316 N C 1.755 177.159 175.510 -0.176 0.000 1.023 316 N CA 0.680 53.633 53.050 -0.163 0.000 0.852 316 N CB -0.444 37.969 38.487 -0.123 0.000 0.998 316 N HN 0.175 nan 8.380 nan 0.000 0.424 317 L N 1.151 122.286 121.223 -0.146 0.000 2.046 317 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 317 L C 2.025 178.803 176.870 -0.155 0.000 1.077 317 L CA 1.502 56.244 54.840 -0.163 0.000 0.747 317 L CB -1.025 40.966 42.059 -0.113 0.000 0.896 317 L HN 0.147 nan 8.230 nan 0.000 0.432 318 A N -1.285 121.468 122.820 -0.112 0.000 1.883 318 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 318 A C 2.441 179.970 177.584 -0.092 0.000 1.186 318 A CA 2.044 54.032 52.037 -0.083 0.000 0.624 318 A CB -1.305 17.664 19.000 -0.051 0.000 0.822 318 A HN 0.339 nan 8.150 nan 0.000 0.444 319 V N 1.138 120.977 119.914 -0.125 0.000 2.427 319 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 319 V C 2.329 178.352 176.094 -0.120 0.000 1.051 319 V CA 1.996 64.228 62.300 -0.113 0.000 1.048 319 V CB -0.493 31.203 31.823 -0.213 0.000 0.666 319 V HN 0.661 nan 8.190 nan 0.000 0.456 320 I N -2.341 118.098 120.570 -0.218 0.000 2.546 320 I HA -0.061 4.109 4.170 -0.001 0.000 0.255 320 I C 2.264 178.241 176.117 -0.234 0.000 1.163 320 I CA 1.439 62.540 61.300 -0.333 0.000 1.457 320 I CB -0.765 36.698 38.000 -0.895 0.000 1.092 320 I HN 0.208 nan 8.210 nan 0.000 0.434 321 E N 1.936 122.031 120.200 -0.175 0.000 2.110 321 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 321 E C 2.443 179.024 176.600 -0.031 0.000 0.988 321 E CA 2.269 58.616 56.400 -0.089 0.000 0.804 321 E CB -0.474 29.183 29.700 -0.071 0.000 0.745 321 E HN 0.756 nan 8.360 nan 0.000 0.458 322 T N 0.012 114.550 114.554 -0.026 0.000 2.867 322 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 322 T C 2.031 176.752 174.700 0.034 0.000 1.057 322 T CA 0.810 62.913 62.100 0.006 0.000 1.136 322 T CB -0.331 68.542 68.868 0.010 0.000 0.874 322 T HN 0.027 nan 8.240 nan 0.000 0.466 323 L N 1.492 122.740 121.223 0.042 0.000 2.013 323 L HA 0.018 4.358 4.340 -0.001 0.000 0.212 323 L C 2.499 179.453 176.870 0.141 0.000 1.073 323 L CA 2.031 56.931 54.840 0.101 0.000 0.753 323 L CB -1.004 41.138 42.059 0.139 0.000 0.890 323 L HN 0.217 nan 8.230 nan 0.000 0.432 324 K N -0.358 120.110 120.400 0.114 0.000 2.057 324 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 324 K C 2.242 178.922 176.600 0.134 0.000 1.049 324 K CA 2.265 58.630 56.287 0.129 0.000 0.931 324 K CB -0.703 31.848 32.500 0.085 0.000 0.714 324 K HN 0.528 nan 8.250 nan 0.000 0.440 325 Q N -0.290 119.559 119.800 0.082 0.000 2.135 325 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 325 Q C 2.309 178.350 176.000 0.068 0.000 0.981 325 Q CA 2.410 58.250 55.803 0.062 0.000 0.856 325 Q CB -1.524 27.233 28.738 0.031 0.000 0.902 325 Q HN 0.579 nan 8.270 nan 0.000 0.425 326 T N -0.755 113.850 114.554 0.084 0.000 2.857 326 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 326 T C 1.676 176.439 174.700 0.105 0.000 1.048 326 T CA 1.024 63.169 62.100 0.076 0.000 1.139 326 T CB -0.408 68.501 68.868 0.068 0.000 0.874 326 T HN 0.635 nan 8.240 nan 0.000 0.455 327 Y N 2.344 122.677 120.300 0.054 0.000 2.165 327 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 327 Y C 2.056 177.990 175.900 0.057 0.000 1.155 327 Y CA 1.500 59.640 58.100 0.067 0.000 1.164 327 Y CB -0.290 38.203 38.460 0.056 0.000 0.978 327 Y HN 0.142 nan 8.280 nan 0.000 0.513 328 D N -0.086 120.406 120.400 0.153 0.000 2.117 328 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 328 D C 2.070 178.340 176.300 -0.049 0.000 0.987 328 D CA 1.599 55.636 54.000 0.062 0.000 0.829 328 D CB -0.394 40.447 40.800 0.068 0.000 0.961 328 D HN 0.590 nan 8.370 nan 0.000 0.460 329 E N 0.479 120.639 120.200 -0.066 0.000 2.077 329 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 329 E C 1.966 178.405 176.600 -0.270 0.000 0.989 329 E CA 1.097 57.397 56.400 -0.168 0.000 0.800 329 E CB 0.010 29.651 29.700 -0.098 0.000 0.746 329 E HN 0.168 nan 8.360 nan 0.000 0.452 330 A N 0.989 123.758 122.820 -0.084 0.000 1.902 330 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 330 A C 2.115 179.793 177.584 0.157 0.000 1.181 330 A CA 1.081 53.194 52.037 0.128 0.000 0.623 330 A CB -0.611 18.455 19.000 0.110 0.000 0.818 330 A HN 0.364 nan 8.150 nan 0.000 0.443 331 L N 0.054 121.258 121.223 -0.031 0.000 2.079 331 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 331 L C 2.523 179.429 176.870 0.060 0.000 1.081 331 L CA 2.542 57.415 54.840 0.055 0.000 0.752 331 L CB -1.249 40.786 42.059 -0.041 0.000 0.896 331 L HN 0.412 nan 8.230 nan 0.000 0.433 332 T N -0.507 113.972 114.554 -0.125 0.000 2.737 332 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 332 T C 1.660 176.248 174.700 -0.186 0.000 1.040 332 T CA 1.794 63.777 62.100 -0.195 0.000 1.142 332 T CB -0.431 68.241 68.868 -0.326 0.000 0.861 332 T HN 0.203 nan 8.240 nan 0.000 0.456 333 F N 0.492 120.369 119.950 -0.122 0.000 2.161 333 F HA 0.050 4.576 4.527 -0.001 0.000 0.300 333 F C 1.826 177.355 175.800 -0.453 0.000 1.089 333 F CA 0.692 58.500 58.000 -0.320 0.000 1.282 333 F CB -0.912 37.803 39.000 -0.477 0.000 1.010 333 F HN 0.184 nan 8.300 nan 0.000 0.485 334 F N -0.043 119.995 119.950 0.147 0.000 2.335 334 F HA -0.002 4.525 4.527 -0.001 0.000 0.296 334 F C 2.165 177.976 175.800 0.018 0.000 1.091 334 F CA 0.668 58.691 58.000 0.039 0.000 1.399 334 F CB -0.917 38.079 39.000 -0.008 0.000 1.067 334 F HN -0.022 nan 8.300 nan 0.000 0.520 335 E N 0.111 120.393 120.200 0.137 0.000 2.106 335 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 335 E C 1.341 177.965 176.600 0.041 0.000 0.984 335 E CA 0.983 57.428 56.400 0.075 0.000 0.806 335 E CB -0.184 29.544 29.700 0.046 0.000 0.750 335 E HN 0.281 nan 8.360 nan 0.000 0.458 336 N N 0.962 119.673 118.700 0.019 0.000 2.398 336 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 336 N C -0.071 175.445 175.510 0.011 0.000 1.122 336 N CA 0.160 53.215 53.050 0.009 0.000 0.866 336 N CB -0.006 38.479 38.487 -0.002 0.000 0.970 336 N HN 0.161 nan 8.380 nan 0.000 0.462 337 N N 1.504 120.211 118.700 0.012 0.000 2.716 337 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 337 N C -1.115 174.381 175.510 -0.023 0.000 1.033 337 N CA 0.408 53.456 53.050 -0.003 0.000 0.727 337 N CB -0.726 37.767 38.487 0.011 0.000 0.950 337 N HN 0.254 nan 8.380 nan 0.000 0.541 338 D N 0.518 120.901 120.400 -0.027 0.000 2.524 338 D HA 0.153 4.793 4.640 -0.001 0.000 0.222 338 D C 1.320 177.587 176.300 -0.056 0.000 1.142 338 D CA -0.387 53.619 54.000 0.009 0.000 0.973 338 D CB 0.281 41.150 40.800 0.115 0.000 1.025 338 D HN 0.313 nan 8.370 nan 0.000 0.519 339 R N 1.883 122.338 120.500 -0.074 0.000 2.081 339 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 339 R C 1.577 177.836 176.300 -0.068 0.000 1.131 339 R CA 1.395 57.439 56.100 -0.093 0.000 0.960 339 R CB 0.188 30.449 30.300 -0.065 0.000 0.856 339 R HN 0.275 nan 8.270 nan 0.000 0.436 340 Q N -0.235 119.531 119.800 -0.057 0.000 2.119 340 Q HA -0.028 4.312 4.340 -0.001 0.000 0.201 340 Q C 1.809 177.740 176.000 -0.116 0.000 0.972 340 Q CA 1.936 57.699 55.803 -0.067 0.000 0.847 340 Q CB -0.527 28.192 28.738 -0.031 0.000 0.903 340 Q HN 0.480 nan 8.270 nan 0.000 0.433 341 G N -0.334 108.408 108.800 -0.098 0.000 2.418 341 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 341 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 341 G C 1.299 175.759 174.900 -0.733 0.000 1.158 341 G CA 0.748 45.759 45.100 -0.148 0.000 0.771 341 G HN 0.475 nan 8.290 nan 0.000 0.545 342 F N 1.365 120.683 119.950 -1.054 0.000 2.102 342 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 342 F C 2.476 177.929 175.800 -0.579 0.000 1.105 342 F CA 1.372 58.686 58.000 -1.143 0.000 1.239 342 F CB -0.207 38.334 39.000 -0.765 0.000 0.991 342 F HN 0.107 nan 8.300 nan 0.000 0.474 343 I N 0.460 120.811 120.570 -0.365 0.000 2.163 343 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 343 I C 2.050 177.821 176.117 -0.575 0.000 1.085 343 I CA 1.662 62.667 61.300 -0.492 0.000 1.347 343 I CB -0.644 37.164 38.000 -0.320 0.000 1.044 343 I HN 0.134 nan 8.210 nan 0.000 0.408 344 D N 1.039 121.230 120.400 -0.349 0.000 2.123 344 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 344 D C 2.260 178.470 176.300 -0.151 0.000 0.992 344 D CA 1.658 55.555 54.000 -0.171 0.000 0.833 344 D CB -0.313 40.443 40.800 -0.074 0.000 0.954 344 D HN 0.376 nan 8.370 nan 0.000 0.455 345 A N 0.371 123.029 122.820 -0.271 0.000 1.902 345 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 345 A C 2.139 179.615 177.584 -0.179 0.000 1.181 345 A CA 1.032 52.948 52.037 -0.202 0.000 0.623 345 A CB -1.054 17.780 19.000 -0.278 0.000 0.818 345 A HN 0.221 nan 8.150 nan 0.000 0.443 346 F N 0.502 120.129 119.950 -0.538 0.000 2.095 346 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 346 F C 2.328 178.059 175.800 -0.115 0.000 1.104 346 F CA 2.344 60.091 58.000 -0.422 0.000 1.232 346 F CB -0.554 38.038 39.000 -0.681 0.000 0.987 346 F HN 0.461 nan 8.300 nan 0.000 0.475 347 H N -0.644 118.523 119.070 0.162 0.000 2.353 347 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 347 H C 2.202 177.573 175.328 0.071 0.000 1.090 347 H CA 1.255 57.379 56.048 0.126 0.000 1.327 347 H CB -0.084 29.726 29.762 0.079 0.000 1.383 347 H HN 0.228 nan 8.280 nan 0.000 0.508 348 K N 0.383 120.877 120.400 0.156 0.000 2.097 348 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 348 K C 2.167 178.845 176.600 0.131 0.000 1.049 348 K CA 1.091 57.447 56.287 0.116 0.000 0.933 348 K CB 0.055 32.597 32.500 0.070 0.000 0.717 348 K HN 0.088 nan 8.250 nan 0.000 0.442 349 V N 1.518 121.480 119.914 0.081 0.000 2.427 349 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 349 V C 2.422 178.694 176.094 0.297 0.000 1.051 349 V CA 1.376 63.753 62.300 0.128 0.000 1.048 349 V CB -0.490 31.330 31.823 -0.005 0.000 0.666 349 V HN 0.319 nan 8.190 nan 0.000 0.456 350 R N 0.582 121.182 120.500 0.168 0.000 2.091 350 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 350 R C 1.835 178.278 176.300 0.239 0.000 1.136 350 R CA 2.078 58.299 56.100 0.201 0.000 0.959 350 R CB -0.706 29.681 30.300 0.145 0.000 0.856 350 R HN 0.494 nan 8.270 nan 0.000 0.437 351 D N -0.979 119.539 120.400 0.198 0.000 2.219 351 D HA -0.168 4.471 4.640 -0.001 0.000 0.205 351 D C 1.507 177.912 176.300 0.174 0.000 0.970 351 D CA 0.773 54.864 54.000 0.150 0.000 0.851 351 D CB -0.380 40.487 40.800 0.112 0.000 0.943 351 D HN 0.357 nan 8.370 nan 0.000 0.488 352 W N 0.302 121.628 121.300 0.043 0.000 2.407 352 W HA -0.089 4.571 4.660 -0.001 0.000 0.305 352 W C 1.807 178.290 176.519 -0.060 0.000 1.196 352 W CA 0.834 58.158 57.345 -0.035 0.000 1.311 352 W CB -0.519 28.884 29.460 -0.096 0.000 1.135 352 W HN -0.194 nan 8.180 nan 0.000 0.514 353 F N 0.904 121.009 119.950 0.260 0.000 2.216 353 F HA 0.047 4.574 4.527 -0.001 0.000 0.300 353 F C 2.258 178.053 175.800 -0.008 0.000 1.085 353 F CA 1.978 60.036 58.000 0.096 0.000 1.326 353 F CB -1.139 37.991 39.000 0.217 0.000 1.027 353 F HN 0.138 nan 8.300 nan 0.000 0.497 354 G N 0.453 109.338 108.800 0.142 0.000 2.566 354 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.280 354 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.280 354 G C 0.512 175.408 174.900 -0.007 0.000 1.225 354 G CA 0.376 45.487 45.100 0.019 0.000 0.966 354 G HN 0.210 nan 8.290 nan 0.000 0.560 355 D N -0.240 120.080 120.400 -0.135 0.000 2.351 355 D HA 0.023 4.663 4.640 -0.001 0.000 0.216 355 D C 1.966 178.110 176.300 -0.261 0.000 0.968 355 D CA 1.099 54.984 54.000 -0.192 0.000 0.899 355 D CB -0.171 40.481 40.800 -0.246 0.000 0.907 355 D HN 0.449 nan 8.370 nan 0.000 0.514 356 Y N 0.921 121.083 120.300 -0.230 0.000 2.274 356 Y HA -0.141 4.409 4.550 -0.001 0.000 0.290 356 Y C 2.606 178.178 175.900 -0.546 0.000 1.145 356 Y CA 0.714 58.495 58.100 -0.533 0.000 1.203 356 Y CB -0.400 37.733 38.460 -0.545 0.000 0.984 356 Y HN -0.092 nan 8.280 nan 0.000 0.533 357 S N 0.041 115.725 115.700 -0.027 0.000 2.353 357 S HA -0.238 4.231 4.470 -0.001 0.000 0.222 357 S C 1.853 176.452 174.600 -0.001 0.000 1.035 357 S CA 1.832 60.023 58.200 -0.015 0.000 1.025 357 S CB -0.283 62.916 63.200 -0.001 0.000 0.902 357 S HN 0.465 nan 8.310 nan 0.000 0.440 358 E N 0.894 121.078 120.200 -0.027 0.000 2.106 358 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 358 E C 2.113 178.704 176.600 -0.016 0.000 0.984 358 E CA 0.887 57.278 56.400 -0.014 0.000 0.806 358 E CB -0.264 29.419 29.700 -0.028 0.000 0.750 358 E HN 0.360 nan 8.360 nan 0.000 0.458 359 Q N -0.260 119.490 119.800 -0.082 0.000 2.084 359 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 359 Q C 1.499 177.553 176.000 0.090 0.000 0.978 359 Q CA 1.408 57.176 55.803 -0.059 0.000 0.844 359 Q CB -0.280 28.356 28.738 -0.170 0.000 0.898 359 Q HN 0.252 nan 8.270 nan 0.000 0.426 360 F N -0.300 119.688 119.950 0.064 0.000 2.186 360 F HA -0.062 4.465 4.527 -0.001 0.000 0.299 360 F C 1.911 177.714 175.800 0.005 0.000 1.090 360 F CA 0.574 58.596 58.000 0.037 0.000 1.307 360 F CB -1.019 37.990 39.000 0.015 0.000 1.019 360 F HN 0.182 nan 8.300 nan 0.000 0.489 361 L N 0.634 121.966 121.223 0.182 0.000 2.017 361 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 361 L C 2.442 179.356 176.870 0.073 0.000 1.073 361 L CA 1.910 56.805 54.840 0.092 0.000 0.745 361 L CB -0.818 41.278 42.059 0.062 0.000 0.894 361 L HN 0.103 nan 8.230 nan 0.000 0.432 362 K N -0.637 119.807 120.400 0.072 0.000 2.025 362 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 362 K C 1.959 178.598 176.600 0.065 0.000 1.049 362 K CA 1.722 58.042 56.287 0.054 0.000 0.933 362 K CB -0.167 32.356 32.500 0.039 0.000 0.714 362 K HN 0.445 nan 8.250 nan 0.000 0.438 363 E N 0.440 120.699 120.200 0.098 0.000 2.051 363 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 363 E C 2.107 178.750 176.600 0.072 0.000 0.991 363 E CA 1.726 58.186 56.400 0.099 0.000 0.799 363 E CB -0.041 29.755 29.700 0.160 0.000 0.748 363 E HN 0.484 nan 8.360 nan 0.000 0.449 364 S N 1.201 116.944 115.700 0.070 0.000 2.368 364 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 364 S C 2.034 176.647 174.600 0.022 0.000 1.030 364 S CA 1.215 59.434 58.200 0.032 0.000 0.999 364 S CB -0.349 62.857 63.200 0.011 0.000 0.844 364 S HN 0.198 nan 8.310 nan 0.000 0.459 365 R N 1.411 121.928 120.500 0.027 0.000 2.080 365 R HA -0.175 4.165 4.340 -0.001 0.000 0.236 365 R C 2.513 178.828 176.300 0.024 0.000 1.137 365 R CA 2.003 58.117 56.100 0.022 0.000 0.943 365 R CB -0.525 29.790 30.300 0.025 0.000 0.846 365 R HN 0.587 nan 8.270 nan 0.000 0.431 366 Q N 0.233 120.051 119.800 0.030 0.000 2.124 366 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 366 Q C 2.225 178.241 176.000 0.026 0.000 0.977 366 Q CA 1.400 57.220 55.803 0.028 0.000 0.850 366 Q CB -0.133 28.624 28.738 0.032 0.000 0.901 366 Q HN 0.268 nan 8.270 nan 0.000 0.429 367 L N 0.450 121.690 121.223 0.028 0.000 2.012 367 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 367 L C 1.932 178.814 176.870 0.020 0.000 1.073 367 L CA 1.659 56.514 54.840 0.024 0.000 0.748 367 L CB -0.254 41.818 42.059 0.022 0.000 0.891 367 L HN 0.207 nan 8.230 nan 0.000 0.431 368 L N -1.075 120.159 121.223 0.017 0.000 2.217 368 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 368 L C 2.598 179.479 176.870 0.018 0.000 1.107 368 L CA 1.196 56.046 54.840 0.016 0.000 0.783 368 L CB -0.578 41.488 42.059 0.012 0.000 0.919 368 L HN 0.505 nan 8.230 nan 0.000 0.442 369 Q N 0.928 120.740 119.800 0.019 0.000 2.049 369 Q HA -0.261 4.079 4.340 -0.001 0.000 0.198 369 Q C 1.998 178.010 176.000 0.019 0.000 0.971 369 Q CA 1.534 57.349 55.803 0.019 0.000 0.833 369 Q CB -0.458 28.292 28.738 0.019 0.000 0.896 369 Q HN 0.650 nan 8.270 nan 0.000 0.434 370 Q N 0.402 120.213 119.800 0.019 0.000 2.436 370 Q HA 0.206 4.546 4.340 -0.001 0.000 0.209 370 Q C 0.348 176.359 176.000 0.018 0.000 0.965 370 Q CA 0.671 56.486 55.803 0.018 0.000 0.910 370 Q CB 0.244 28.994 28.738 0.019 0.000 0.980 370 Q HN 0.390 nan 8.270 nan 0.000 0.491 371 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 19.000 19.000 -0.001 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486