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 2f6p_1_A DATA FIRST_RESID 90 DATA SEQUENCE KTIRIGFVGS LLFGLLPRII HLYRQAHPNL RIELYEXGTK AQTEALKEGR DATA SEQUENCE IDAGFGRLKI SDPAIKRTLL RNERLXVAVH ASHPLNQXKD KGVHLNDLID DATA SEQUENCE EKILLYPSSP KPNFSTHVXN IFSDHGLEPT KINEVREVQL ALGLVAAGEG DATA SEQUENCE ISLVPASTQS IQLFNLSYVP LLDPDAITPI YIAVRNXEES TYIYSLYETI DATA SEQUENCE RQIYAYEGFT EPPNWLEH 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.491 176.600 -0.182 0.000 0.988 90 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 90 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 91 T N 1.899 116.336 114.554 -0.196 0.000 3.031 91 T HA 0.404 4.755 4.350 0.001 0.000 0.305 91 T C -1.181 173.439 174.700 -0.133 0.000 0.985 91 T CA -0.519 61.503 62.100 -0.131 0.000 1.008 91 T CB 1.598 70.433 68.868 -0.055 0.000 1.005 91 T HN 0.352 nan 8.240 nan 0.000 0.444 92 I N 3.142 123.644 120.570 -0.113 0.000 2.460 92 I HA 0.580 4.751 4.170 0.001 0.000 0.298 92 I C -0.550 175.595 176.117 0.047 0.000 0.989 92 I CA -0.996 60.278 61.300 -0.044 0.000 1.173 92 I CB 0.897 38.887 38.000 -0.016 0.000 1.338 92 I HN 0.449 nan 8.210 nan 0.000 0.456 93 R N 7.854 128.402 120.500 0.080 0.000 2.393 93 R HA 0.605 4.945 4.340 0.001 0.000 0.315 93 R C -1.296 175.117 176.300 0.188 0.000 0.952 93 R CA -0.665 55.550 56.100 0.192 0.000 0.842 93 R CB 1.858 32.277 30.300 0.198 0.000 1.163 93 R HN 0.557 nan 8.270 nan 0.000 0.450 94 I N 1.429 122.159 120.570 0.266 0.000 2.433 94 I HA 0.388 4.559 4.170 0.001 0.000 0.292 94 I C 0.473 176.832 176.117 0.403 0.000 1.001 94 I CA -0.702 60.766 61.300 0.278 0.000 1.119 94 I CB 2.271 40.429 38.000 0.265 0.000 1.289 94 I HN 0.642 nan 8.210 nan 0.000 0.438 95 G N 5.672 114.675 108.800 0.339 0.000 2.388 95 G HA2 0.750 4.710 3.960 0.001 0.000 0.330 95 G HA3 0.750 4.710 3.960 0.001 0.000 0.330 95 G C -1.192 173.960 174.900 0.420 0.000 1.142 95 G CA -0.345 44.935 45.100 0.300 0.000 0.908 95 G HN 0.562 nan 8.290 nan 0.000 0.473 96 F N 0.580 120.635 119.950 0.175 0.000 2.641 96 F HA 0.648 5.175 4.527 0.001 0.000 0.308 96 F C -0.930 174.929 175.800 0.099 0.000 1.105 96 F CA -1.578 56.523 58.000 0.169 0.000 0.964 96 F CB 1.451 40.518 39.000 0.112 0.000 1.294 96 F HN 0.499 nan 8.300 nan 0.000 0.442 97 V N 3.783 123.789 119.914 0.154 0.000 2.614 97 V HA 0.427 4.547 4.120 0.001 0.000 0.291 97 V C 1.273 177.451 176.094 0.140 0.000 1.049 97 V CA 0.920 63.252 62.300 0.053 0.000 1.038 97 V CB 1.159 33.034 31.823 0.086 0.000 0.980 97 V HN 1.121 nan 8.190 nan 0.000 0.481 98 G N 3.946 112.767 108.800 0.034 0.000 2.442 98 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 98 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 98 G C 1.638 176.556 174.900 0.030 0.000 1.141 98 G CA 1.245 46.394 45.100 0.082 0.000 0.763 98 G HN 1.119 nan 8.290 nan 0.000 0.554 99 S N 0.577 116.313 115.700 0.060 0.000 2.419 99 S HA 0.003 4.473 4.470 0.001 0.000 0.235 99 S C 2.200 176.828 174.600 0.046 0.000 1.019 99 S CA 0.942 59.199 58.200 0.094 0.000 0.982 99 S CB -0.356 62.907 63.200 0.105 0.000 0.789 99 S HN 0.311 nan 8.310 nan 0.000 0.490 100 L N 0.611 121.861 121.223 0.045 0.000 2.456 100 L HA 0.118 4.459 4.340 0.001 0.000 0.224 100 L C 2.095 178.900 176.870 -0.107 0.000 1.148 100 L CA 0.471 55.318 54.840 0.011 0.000 0.825 100 L CB -0.581 41.511 42.059 0.056 0.000 0.937 100 L HN 0.343 nan 8.230 nan 0.000 0.450 101 L N -1.283 119.803 121.223 -0.229 0.000 2.362 101 L HA -0.149 4.191 4.340 0.001 0.000 0.219 101 L C 1.773 178.436 176.870 -0.345 0.000 1.134 101 L CA 0.853 55.475 54.840 -0.362 0.000 0.807 101 L CB -0.321 41.476 42.059 -0.436 0.000 0.927 101 L HN 0.228 nan 8.230 nan 0.000 0.447 102 F N -0.500 119.434 119.950 -0.026 0.000 2.789 102 F HA 0.177 4.704 4.527 0.001 0.000 0.300 102 F C 1.694 177.470 175.800 -0.039 0.000 1.132 102 F CA 0.036 58.016 58.000 -0.033 0.000 1.404 102 F CB -0.568 38.411 39.000 -0.035 0.000 1.114 102 F HN -0.076 nan 8.300 nan 0.000 0.584 103 G N -0.387 108.465 108.800 0.087 0.000 3.194 103 G HA2 0.354 4.315 3.960 0.001 0.000 0.160 103 G HA3 0.354 4.315 3.960 0.001 0.000 0.160 103 G C 0.701 175.614 174.900 0.022 0.000 1.267 103 G CA -0.461 44.669 45.100 0.051 0.000 0.962 103 G HN 0.056 nan 8.290 nan 0.000 0.612 104 L N 0.308 121.550 121.223 0.032 0.000 2.554 104 L HA 0.161 4.502 4.340 0.001 0.000 0.226 104 L C 2.499 179.362 176.870 -0.013 0.000 1.137 104 L CA -0.071 54.805 54.840 0.060 0.000 0.863 104 L CB -0.126 42.033 42.059 0.168 0.000 0.985 104 L HN 0.292 nan 8.230 nan 0.000 0.451 105 L N 1.353 122.509 121.223 -0.112 0.000 2.017 105 L HA -0.071 4.270 4.340 0.001 0.000 0.208 105 L C -0.438 176.286 176.870 -0.243 0.000 1.073 105 L CA 2.145 56.821 54.840 -0.274 0.000 0.745 105 L CB -1.366 40.441 42.059 -0.419 0.000 0.894 105 L HN 0.070 nan 8.230 nan 0.000 0.432 106 P HA -0.220 nan 4.420 nan 0.000 0.215 106 P C 1.342 178.611 177.300 -0.051 0.000 1.157 106 P CA 1.968 64.979 63.100 -0.149 0.000 0.874 106 P CB -0.338 31.283 31.700 -0.132 0.000 0.790 107 R N -0.211 120.274 120.500 -0.025 0.000 2.148 107 R HA -0.017 4.324 4.340 0.001 0.000 0.223 107 R C 2.049 178.387 176.300 0.064 0.000 1.088 107 R CA 1.276 57.390 56.100 0.023 0.000 0.985 107 R CB -1.432 28.877 30.300 0.015 0.000 0.880 107 R HN 0.200 nan 8.270 nan 0.000 0.451 108 I N 1.517 122.103 120.570 0.026 0.000 2.142 108 I HA -0.250 3.920 4.170 0.001 0.000 0.240 108 I C 2.477 178.627 176.117 0.055 0.000 1.078 108 I CA 1.404 62.724 61.300 0.034 0.000 1.343 108 I CB -0.217 37.760 38.000 -0.039 0.000 1.046 108 I HN 0.069 nan 8.210 nan 0.000 0.405 109 I N -0.088 120.475 120.570 -0.013 0.000 2.286 109 I HA -0.351 3.819 4.170 0.001 0.000 0.248 109 I C 2.609 178.794 176.117 0.113 0.000 1.115 109 I CA 1.606 62.926 61.300 0.034 0.000 1.392 109 I CB -0.530 37.424 38.000 -0.076 0.000 1.065 109 I HN 0.294 nan 8.210 nan 0.000 0.418 110 H N 0.508 119.587 119.070 0.015 0.000 2.357 110 H HA -0.184 4.372 4.556 0.001 0.000 0.301 110 H C 1.979 177.335 175.328 0.046 0.000 1.082 110 H CA 1.578 57.637 56.048 0.018 0.000 1.342 110 H CB 0.094 29.850 29.762 -0.011 0.000 1.389 110 H HN 0.140 nan 8.280 nan 0.000 0.511 111 L N -0.385 120.947 121.223 0.183 0.000 2.093 111 L HA -0.140 4.201 4.340 0.001 0.000 0.208 111 L C 1.996 178.946 176.870 0.133 0.000 1.085 111 L CA 1.593 56.513 54.840 0.134 0.000 0.755 111 L CB -0.980 41.155 42.059 0.128 0.000 0.904 111 L HN 0.355 nan 8.230 nan 0.000 0.435 112 Y N 0.390 120.724 120.300 0.057 0.000 2.145 112 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 112 Y C 2.912 178.889 175.900 0.128 0.000 1.145 112 Y CA 2.239 60.407 58.100 0.114 0.000 1.148 112 Y CB -0.313 38.196 38.460 0.081 0.000 0.981 112 Y HN 0.185 nan 8.280 nan 0.000 0.507 113 R N -0.168 120.346 120.500 0.022 0.000 2.096 113 R HA -0.213 4.128 4.340 0.001 0.000 0.240 113 R C 2.128 178.341 176.300 -0.145 0.000 1.139 113 R CA 1.973 58.011 56.100 -0.104 0.000 0.952 113 R CB -0.189 30.025 30.300 -0.143 0.000 0.854 113 R HN 0.401 nan 8.270 nan 0.000 0.436 114 Q N -0.511 119.190 119.800 -0.165 0.000 2.224 114 Q HA -0.062 4.278 4.340 0.001 0.000 0.203 114 Q C 1.708 177.631 176.000 -0.128 0.000 0.970 114 Q CA 1.368 57.086 55.803 -0.142 0.000 0.865 114 Q CB 0.044 28.714 28.738 -0.112 0.000 0.922 114 Q HN 0.427 nan 8.270 nan 0.000 0.445 115 A N 0.079 122.809 122.820 -0.150 0.000 2.238 115 A HA -0.040 4.281 4.320 0.001 0.000 0.208 115 A C 0.357 177.595 177.584 -0.578 0.000 1.177 115 A CA 0.292 52.154 52.037 -0.292 0.000 0.804 115 A CB 0.053 18.901 19.000 -0.254 0.000 0.823 115 A HN 0.238 nan 8.150 nan 0.000 0.482 116 H N -0.550 118.402 119.070 -0.196 0.000 2.439 116 H HA 0.157 4.714 4.556 0.001 0.000 0.228 116 H C -2.143 173.113 175.328 -0.121 0.000 1.423 116 H CA -1.121 54.832 56.048 -0.158 0.000 1.386 116 H CB 0.702 30.308 29.762 -0.262 0.000 1.641 116 H HN 0.297 nan 8.280 nan 0.000 0.508 117 P HA -0.095 nan 4.420 nan 0.000 0.225 117 P C 0.858 178.150 177.300 -0.014 0.000 1.148 117 P CA 0.850 63.929 63.100 -0.035 0.000 0.779 117 P CB 0.573 32.247 31.700 -0.044 0.000 0.780 118 N N -0.595 118.114 118.700 0.014 0.000 2.353 118 N HA 0.051 4.792 4.740 0.001 0.000 0.185 118 N C 0.483 175.990 175.510 -0.005 0.000 1.098 118 N CA -0.004 53.055 53.050 0.015 0.000 0.872 118 N CB 0.224 38.736 38.487 0.042 0.000 0.970 118 N HN 0.212 nan 8.380 nan 0.000 0.467 119 L N 1.164 122.375 121.223 -0.019 0.000 2.309 119 L HA 0.319 4.660 4.340 0.001 0.000 0.282 119 L C 0.216 177.032 176.870 -0.089 0.000 1.036 119 L CA -0.527 54.248 54.840 -0.108 0.000 0.806 119 L CB 1.220 43.166 42.059 -0.188 0.000 1.220 119 L HN -0.181 nan 8.230 nan 0.000 0.429 120 R N 5.360 125.804 120.500 -0.094 0.000 2.221 120 R HA 0.394 4.735 4.340 0.001 0.000 0.327 120 R C -1.161 175.111 176.300 -0.046 0.000 1.033 120 R CA -0.668 55.397 56.100 -0.058 0.000 0.887 120 R CB 0.564 30.837 30.300 -0.044 0.000 1.057 120 R HN 0.552 nan 8.270 nan 0.000 0.455 121 I N 4.492 125.048 120.570 -0.023 0.000 2.312 121 I HA 0.253 4.424 4.170 0.001 0.000 0.290 121 I C 0.056 176.165 176.117 -0.013 0.000 1.008 121 I CA -0.336 60.971 61.300 0.010 0.000 1.226 121 I CB 1.328 39.350 38.000 0.037 0.000 1.371 121 I HN 0.498 nan 8.210 nan 0.000 0.468 122 E N 6.903 127.105 120.200 0.003 0.000 2.145 122 E HA 0.567 4.917 4.350 0.001 0.000 0.270 122 E C -0.995 175.527 176.600 -0.130 0.000 0.906 122 E CA -0.630 55.714 56.400 -0.093 0.000 0.761 122 E CB 2.362 32.070 29.700 0.013 0.000 1.116 122 E HN 0.431 nan 8.360 nan 0.000 0.408 123 L N 3.666 124.731 121.223 -0.264 0.000 2.322 123 L HA 0.468 4.809 4.340 0.001 0.000 0.281 123 L C -1.059 175.681 176.870 -0.216 0.000 1.014 123 L CA -0.898 53.919 54.840 -0.039 0.000 0.815 123 L CB 0.644 42.736 42.059 0.055 0.000 1.247 123 L HN 0.526 nan 8.230 nan 0.000 0.421 124 Y N 1.359 121.808 120.300 0.248 0.000 2.338 124 Y HA 0.318 4.869 4.550 0.001 0.000 0.333 124 Y C 0.296 176.005 175.900 -0.318 0.000 0.968 124 Y CA -0.649 57.467 58.100 0.027 0.000 1.123 124 Y CB 1.825 40.286 38.460 0.001 0.000 1.165 124 Y HN 0.551 nan 8.280 nan 0.000 0.452 128 T N -0.120 114.448 114.554 0.023 0.000 2.746 128 T HA -0.113 4.238 4.350 0.001 0.000 0.267 128 T C 2.283 176.982 174.700 -0.001 0.000 1.039 128 T CA 1.837 63.948 62.100 0.019 0.000 1.142 128 T CB -0.210 68.675 68.868 0.029 0.000 0.866 128 T HN 0.538 nan 8.240 nan 0.000 0.444 129 K N 1.112 121.512 120.400 0.000 0.000 2.032 129 K HA -0.074 4.246 4.320 0.001 0.000 0.209 129 K C 2.454 179.045 176.600 -0.016 0.000 1.048 129 K CA 1.377 57.659 56.287 -0.008 0.000 0.927 129 K CB -0.327 32.172 32.500 -0.002 0.000 0.712 129 K HN 0.276 nan 8.250 nan 0.000 0.441 130 A N 0.884 123.694 122.820 -0.017 0.000 1.930 130 A HA -0.181 4.139 4.320 0.001 0.000 0.217 130 A C 2.012 179.575 177.584 -0.036 0.000 1.175 130 A CA 1.403 53.423 52.037 -0.029 0.000 0.627 130 A CB -0.459 18.522 19.000 -0.032 0.000 0.815 130 A HN 0.488 nan 8.150 nan 0.000 0.443 131 Q N -0.908 118.876 119.800 -0.026 0.000 2.084 131 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 131 Q C 2.199 178.179 176.000 -0.034 0.000 0.978 131 Q CA 1.957 57.745 55.803 -0.025 0.000 0.844 131 Q CB -0.416 28.319 28.738 -0.004 0.000 0.898 131 Q HN 0.659 nan 8.270 nan 0.000 0.426 132 T N 1.105 115.640 114.554 -0.032 0.000 2.652 132 T HA -0.153 4.197 4.350 0.001 0.000 0.267 132 T C 1.566 176.243 174.700 -0.038 0.000 1.039 132 T CA 1.290 63.368 62.100 -0.037 0.000 1.153 132 T CB -0.135 68.712 68.868 -0.035 0.000 0.863 132 T HN 0.232 nan 8.240 nan 0.000 0.428 133 E N 1.134 121.312 120.200 -0.037 0.000 2.106 133 E HA 0.019 4.370 4.350 0.001 0.000 0.192 133 E C 2.503 179.075 176.600 -0.048 0.000 0.984 133 E CA 1.024 57.401 56.400 -0.039 0.000 0.806 133 E CB -0.548 29.131 29.700 -0.035 0.000 0.750 133 E HN 0.514 nan 8.360 nan 0.000 0.458 134 A N 1.092 123.878 122.820 -0.057 0.000 1.930 134 A HA -0.108 4.213 4.320 0.001 0.000 0.217 134 A C 2.377 179.922 177.584 -0.066 0.000 1.175 134 A CA 0.901 52.893 52.037 -0.074 0.000 0.627 134 A CB -0.623 18.320 19.000 -0.096 0.000 0.815 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 L N -0.641 120.550 121.223 -0.054 0.000 2.017 135 L HA -0.207 4.134 4.340 0.001 0.000 0.208 135 L C 2.583 179.426 176.870 -0.044 0.000 1.073 135 L CA 1.753 56.564 54.840 -0.048 0.000 0.745 135 L CB -0.421 41.611 42.059 -0.046 0.000 0.894 135 L HN 0.337 nan 8.230 nan 0.000 0.432 136 K N 0.015 120.391 120.400 -0.041 0.000 2.103 136 K HA -0.202 4.119 4.320 0.001 0.000 0.207 136 K C 1.791 178.370 176.600 -0.036 0.000 1.048 136 K CA 1.543 57.809 56.287 -0.036 0.000 0.930 136 K CB -0.090 32.390 32.500 -0.033 0.000 0.716 136 K HN 0.410 nan 8.250 nan 0.000 0.444 137 E N -0.907 119.268 120.200 -0.042 0.000 2.442 137 E HA 0.029 4.379 4.350 0.001 0.000 0.195 137 E C 0.725 177.298 176.600 -0.045 0.000 1.030 137 E CA 0.317 56.692 56.400 -0.043 0.000 0.869 137 E CB 0.577 30.249 29.700 -0.047 0.000 0.857 137 E HN 0.471 nan 8.360 nan 0.000 0.505 138 G N 1.706 110.477 108.800 -0.048 0.000 2.132 138 G HA2 -0.318 3.642 3.960 0.001 0.000 0.234 138 G HA3 -0.318 3.642 3.960 0.001 0.000 0.234 138 G C 0.860 175.724 174.900 -0.060 0.000 0.989 138 G CA 0.312 45.384 45.100 -0.047 0.000 0.676 138 G HN 0.191 nan 8.290 nan 0.000 0.522 139 R N -0.357 120.094 120.500 -0.081 0.000 2.127 139 R HA 0.292 4.633 4.340 0.001 0.000 0.217 139 R C 1.625 177.839 176.300 -0.143 0.000 1.074 139 R CA 1.442 57.468 56.100 -0.124 0.000 0.991 139 R CB 0.042 30.248 30.300 -0.158 0.000 0.895 139 R HN 0.763 nan 8.270 nan 0.000 0.450 140 I N -3.298 117.213 120.570 -0.099 0.000 3.002 140 I HA 0.356 4.526 4.170 0.001 0.000 0.310 140 I C -0.348 175.750 176.117 -0.032 0.000 1.087 140 I CA -0.862 60.409 61.300 -0.049 0.000 1.017 140 I CB 2.290 40.276 38.000 -0.023 0.000 1.226 140 I HN -0.262 nan 8.210 nan 0.000 0.443 141 D N 2.153 122.545 120.400 -0.012 0.000 2.422 141 D HA 0.329 4.970 4.640 0.001 0.000 0.218 141 D C 0.407 176.671 176.300 -0.060 0.000 1.047 141 D CA 0.566 54.546 54.000 -0.034 0.000 0.885 141 D CB 1.302 42.085 40.800 -0.027 0.000 1.035 141 D HN 0.673 nan 8.370 nan 0.000 0.502 142 A N 0.255 123.042 122.820 -0.054 0.000 2.515 142 A HA 0.674 4.995 4.320 0.001 0.000 0.298 142 A C -0.389 177.131 177.584 -0.106 0.000 1.059 142 A CA -0.435 51.523 52.037 -0.133 0.000 0.698 142 A CB 2.164 21.041 19.000 -0.205 0.000 1.289 142 A HN 0.034 nan 8.150 nan 0.000 0.404 143 G N 0.075 108.754 108.800 -0.203 0.000 2.566 143 G HA2 0.637 4.597 3.960 0.001 0.000 0.311 143 G HA3 0.637 4.597 3.960 0.001 0.000 0.311 143 G C -1.394 173.366 174.900 -0.234 0.000 1.322 143 G CA -0.406 44.639 45.100 -0.092 0.000 0.969 143 G HN 0.406 nan 8.290 nan 0.000 0.490 144 F N 1.351 121.377 119.950 0.126 0.000 2.426 144 F HA 0.728 5.256 4.527 0.001 0.000 0.348 144 F C 0.795 176.680 175.800 0.142 0.000 1.124 144 F CA -0.172 57.910 58.000 0.137 0.000 1.008 144 F CB 2.623 41.707 39.000 0.140 0.000 1.139 144 F HN 0.740 nan 8.300 nan 0.000 0.452 145 G N 2.169 111.144 108.800 0.291 0.000 2.721 145 G HA2 0.505 4.466 3.960 0.001 0.000 0.296 145 G HA3 0.505 4.466 3.960 0.001 0.000 0.296 145 G C -0.394 174.658 174.900 0.254 0.000 1.383 145 G CA -0.864 44.371 45.100 0.225 0.000 0.788 145 G HN 0.515 nan 8.290 nan 0.000 0.500 146 R N -1.130 119.493 120.500 0.205 0.000 2.508 146 R HA 0.340 4.680 4.340 0.001 0.000 0.300 146 R C -0.367 176.081 176.300 0.247 0.000 0.970 146 R CA 0.013 56.222 56.100 0.182 0.000 1.102 146 R CB 0.365 30.702 30.300 0.062 0.000 1.246 146 R HN 0.235 nan 8.270 nan 0.000 0.539 147 L N 0.872 122.239 121.223 0.240 0.000 2.410 147 L HA 0.442 4.782 4.340 0.001 0.000 0.270 147 L C -0.689 176.126 176.870 -0.091 0.000 0.983 147 L CA -0.792 54.121 54.840 0.122 0.000 0.822 147 L CB 2.373 44.471 42.059 0.066 0.000 1.285 147 L HN -0.179 nan 8.230 nan 0.000 0.409 148 K N 4.402 124.653 120.400 -0.248 0.000 2.464 148 K HA 0.592 4.912 4.320 0.001 0.000 0.252 148 K C -1.278 175.204 176.600 -0.197 0.000 1.000 148 K CA -0.311 55.696 56.287 -0.467 0.000 0.951 148 K CB 0.807 32.752 32.500 -0.924 0.000 1.183 148 K HN 0.530 nan 8.250 nan 0.000 0.445 149 I N 2.657 123.144 120.570 -0.138 0.000 2.336 149 I HA 0.123 4.293 4.170 0.001 0.000 0.292 149 I C 0.296 176.360 176.117 -0.088 0.000 0.991 149 I CA -0.777 60.474 61.300 -0.081 0.000 1.227 149 I CB 1.875 39.847 38.000 -0.047 0.000 1.366 149 I HN 0.545 nan 8.210 nan 0.000 0.466 150 S N 5.201 120.860 115.700 -0.069 0.000 2.533 150 S HA 0.062 4.533 4.470 0.001 0.000 0.282 150 S C -0.543 174.030 174.600 -0.046 0.000 1.304 150 S CA -0.035 58.129 58.200 -0.060 0.000 1.063 150 S CB 0.160 63.335 63.200 -0.041 0.000 0.881 150 S HN 0.650 nan 8.310 nan 0.000 0.493 151 D N 3.988 124.360 120.400 -0.046 0.000 2.964 151 D HA 0.332 4.972 4.640 0.001 0.000 0.234 151 D C -1.904 174.378 176.300 -0.030 0.000 1.223 151 D CA -1.767 52.211 54.000 -0.035 0.000 0.889 151 D CB 2.218 42.995 40.800 -0.039 0.000 1.609 151 D HN 0.292 nan 8.370 nan 0.000 0.523 152 P HA -0.028 nan 4.420 nan 0.000 0.222 152 P C 0.860 178.149 177.300 -0.018 0.000 1.147 152 P CA 0.487 63.576 63.100 -0.018 0.000 0.790 152 P CB 0.287 31.978 31.700 -0.014 0.000 0.780 153 A N -0.845 121.962 122.820 -0.022 0.000 2.218 153 A HA 0.155 4.476 4.320 0.001 0.000 0.209 153 A C 1.024 178.593 177.584 -0.024 0.000 1.168 153 A CA 0.463 52.487 52.037 -0.022 0.000 0.804 153 A CB -0.297 18.689 19.000 -0.023 0.000 0.834 153 A HN 0.060 nan 8.150 nan 0.000 0.482 154 I N 0.260 120.813 120.570 -0.028 0.000 2.509 154 I HA 0.285 4.456 4.170 0.001 0.000 0.293 154 I C -0.345 175.755 176.117 -0.029 0.000 1.020 154 I CA -0.762 60.519 61.300 -0.032 0.000 1.088 154 I CB 1.838 39.811 38.000 -0.045 0.000 1.267 154 I HN 0.324 nan 8.210 nan 0.000 0.430 155 K N 6.113 126.501 120.400 -0.020 0.000 2.274 155 K HA 0.724 5.045 4.320 0.001 0.000 0.262 155 K C -0.834 175.754 176.600 -0.020 0.000 0.961 155 K CA -0.786 55.493 56.287 -0.013 0.000 0.833 155 K CB 2.125 34.630 32.500 0.008 0.000 1.102 155 K HN 0.518 nan 8.250 nan 0.000 0.436 156 R N 1.758 122.239 120.500 -0.032 0.000 2.637 156 R HA 0.374 4.714 4.340 0.001 0.000 0.291 156 R C -0.921 175.405 176.300 0.043 0.000 0.963 156 R CA -0.913 55.171 56.100 -0.026 0.000 0.901 156 R CB 2.488 32.703 30.300 -0.143 0.000 1.160 156 R HN 0.668 nan 8.270 nan 0.000 0.457 157 T N 3.031 117.646 114.554 0.101 0.000 2.812 157 T HA 0.190 4.540 4.350 0.001 0.000 0.282 157 T C -0.722 174.153 174.700 0.292 0.000 0.990 157 T CA -0.680 61.499 62.100 0.133 0.000 0.960 157 T CB 1.261 70.092 68.868 -0.061 0.000 0.948 157 T HN 0.237 nan 8.240 nan 0.000 0.438 158 L N 4.976 126.399 121.223 0.334 0.000 2.477 158 L HA 0.252 4.593 4.340 0.001 0.000 0.272 158 L C 0.747 177.747 176.870 0.218 0.000 1.157 158 L CA 0.349 55.280 54.840 0.152 0.000 0.889 158 L CB -0.250 41.856 42.059 0.079 0.000 1.158 158 L HN 0.732 nan 8.230 nan 0.000 0.473 159 L N 4.939 126.258 121.223 0.159 0.000 2.071 159 L HA 0.167 4.508 4.340 0.001 0.000 0.201 159 L C 0.965 177.981 176.870 0.243 0.000 1.076 159 L CA 0.703 55.759 54.840 0.359 0.000 0.755 159 L CB -0.291 41.952 42.059 0.306 0.000 0.915 159 L HN 0.787 nan 8.230 nan 0.000 0.445 160 R N -1.438 119.081 120.500 0.032 0.000 2.728 160 R HA 0.317 4.657 4.340 0.001 0.000 0.274 160 R C -1.519 174.676 176.300 -0.175 0.000 1.030 160 R CA -0.863 55.159 56.100 -0.129 0.000 0.876 160 R CB 0.849 30.951 30.300 -0.330 0.000 1.259 160 R HN -0.191 nan 8.270 nan 0.000 0.468 161 N N 1.134 119.735 118.700 -0.165 0.000 2.437 161 N HA 0.145 4.886 4.740 0.001 0.000 0.259 161 N C -1.205 174.237 175.510 -0.113 0.000 0.983 161 N CA -0.399 52.581 53.050 -0.118 0.000 0.937 161 N CB 1.848 40.294 38.487 -0.068 0.000 1.122 161 N HN 0.532 nan 8.380 nan 0.000 0.499 162 E N 1.977 122.124 120.200 -0.089 0.000 2.301 162 E HA 0.170 4.521 4.350 0.001 0.000 0.275 162 E C -0.237 176.361 176.600 -0.004 0.000 1.030 162 E CA -0.743 55.618 56.400 -0.065 0.000 0.852 162 E CB 0.864 30.530 29.700 -0.056 0.000 1.060 162 E HN 0.179 nan 8.360 nan 0.000 0.401 163 R N 3.088 123.589 120.500 0.001 0.000 2.594 163 R HA 0.234 4.575 4.340 0.001 0.000 0.272 163 R C 0.104 176.437 176.300 0.055 0.000 1.074 163 R CA -0.048 56.066 56.100 0.023 0.000 1.105 163 R CB 0.083 30.390 30.300 0.011 0.000 1.008 163 R HN 0.568 nan 8.270 nan 0.000 0.472 167 A N 4.278 127.102 122.820 0.007 0.000 2.354 167 A HA 0.892 5.212 4.320 0.001 0.000 0.281 167 A C -0.075 177.402 177.584 -0.177 0.000 1.174 167 A CA -0.002 51.922 52.037 -0.189 0.000 0.828 167 A CB 0.879 19.771 19.000 -0.180 0.000 1.099 167 A HN 1.983 nan 8.150 nan 0.000 0.516 168 V N 0.710 120.489 119.914 -0.224 0.000 3.078 168 V HA 0.515 4.636 4.120 0.001 0.000 0.311 168 V C -0.021 176.007 176.094 -0.109 0.000 1.138 168 V CA -1.016 61.173 62.300 -0.185 0.000 1.007 168 V CB 1.458 33.145 31.823 -0.228 0.000 1.045 168 V HN 0.948 nan 8.190 nan 0.000 0.432 169 H N 1.495 120.514 119.070 -0.086 0.000 2.690 169 H HA 0.427 4.984 4.556 0.001 0.000 0.365 169 H C 1.349 176.663 175.328 -0.022 0.000 1.142 169 H CA 0.566 56.589 56.048 -0.042 0.000 1.417 169 H CB 2.200 31.971 29.762 0.015 0.000 1.446 169 H HN 1.067 nan 8.280 nan 0.000 0.599 170 A N 3.092 125.616 122.820 -0.493 0.000 1.917 170 A HA -0.227 4.094 4.320 0.001 0.000 0.219 170 A C 2.285 179.843 177.584 -0.044 0.000 1.182 170 A CA 2.215 54.090 52.037 -0.270 0.000 0.633 170 A CB -0.774 17.992 19.000 -0.389 0.000 0.819 170 A HN 0.744 nan 8.150 nan 0.000 0.448 171 S N -1.429 114.335 115.700 0.107 0.000 2.603 171 S HA 0.024 4.494 4.470 0.001 0.000 0.220 171 S C 0.697 175.362 174.600 0.108 0.000 0.967 171 S CA -0.292 57.975 58.200 0.112 0.000 0.920 171 S CB -0.574 62.709 63.200 0.139 0.000 0.773 171 S HN 0.609 nan 8.310 nan 0.000 0.529 172 H N 3.025 122.134 119.070 0.065 0.000 2.848 172 H HA 0.142 4.699 4.556 0.001 0.000 0.341 172 H C -1.755 173.585 175.328 0.020 0.000 1.060 172 H CA -1.045 55.028 56.048 0.042 0.000 1.444 172 H CB 1.213 31.000 29.762 0.042 0.000 1.446 172 H HN 0.050 nan 8.280 nan 0.000 0.583 173 P HA -0.181 nan 4.420 nan 0.000 0.217 173 P C 1.704 179.069 177.300 0.108 0.000 1.151 173 P CA 1.171 64.256 63.100 -0.024 0.000 0.849 173 P CB 0.169 31.804 31.700 -0.108 0.000 0.787 174 L N -1.484 119.916 121.223 0.295 0.000 2.265 174 L HA -0.126 4.215 4.340 0.001 0.000 0.215 174 L C 1.900 178.836 176.870 0.109 0.000 1.117 174 L CA 1.099 56.058 54.840 0.198 0.000 0.782 174 L CB -0.828 41.344 42.059 0.189 0.000 0.914 174 L HN -0.012 nan 8.230 nan 0.000 0.441 175 N N -0.909 117.860 118.700 0.116 0.000 2.449 175 N HA -0.041 4.700 4.740 0.001 0.000 0.191 175 N C 0.577 176.106 175.510 0.032 0.000 1.161 175 N CA 0.260 53.340 53.050 0.051 0.000 0.863 175 N CB 0.288 38.798 38.487 0.038 0.000 0.980 175 N HN 0.212 nan 8.380 nan 0.000 0.458 179 D N 1.305 121.701 120.400 -0.006 0.000 3.060 179 D HA 0.061 4.702 4.640 0.001 0.000 0.245 179 D C 0.234 176.525 176.300 -0.014 0.000 1.274 179 D CA 0.544 54.539 54.000 -0.009 0.000 0.864 179 D CB 0.699 41.493 40.800 -0.009 0.000 1.073 179 D HN 0.286 nan 8.370 nan 0.000 0.473 180 K N 0.300 120.689 120.400 -0.017 0.000 2.448 180 K HA 0.389 4.710 4.320 0.001 0.000 0.220 180 K C 0.640 177.212 176.600 -0.048 0.000 1.259 180 K CA 0.765 57.036 56.287 -0.027 0.000 0.810 180 K CB 0.823 33.311 32.500 -0.020 0.000 1.540 180 K HN 0.191 nan 8.250 nan 0.000 0.434 181 G N -0.281 108.488 108.800 -0.053 0.000 2.359 181 G HA2 0.270 4.231 3.960 0.001 0.000 0.303 181 G HA3 0.270 4.231 3.960 0.001 0.000 0.303 181 G C -1.352 173.484 174.900 -0.106 0.000 1.293 181 G CA -0.525 44.528 45.100 -0.080 0.000 0.964 181 G HN 0.851 nan 8.290 nan 0.000 0.531 182 V N -3.114 116.718 119.914 -0.136 0.000 3.158 182 V HA 0.972 5.092 4.120 0.001 0.000 0.311 182 V C -0.195 175.753 176.094 -0.244 0.000 1.181 182 V CA -1.060 61.175 62.300 -0.108 0.000 1.054 182 V CB 1.606 33.428 31.823 -0.001 0.000 1.085 182 V HN 1.123 nan 8.190 nan 0.000 0.446 183 H N 0.035 119.109 119.070 0.006 0.000 2.595 183 H HA 0.633 5.189 4.556 0.001 0.000 0.346 183 H C 0.841 176.173 175.328 0.007 0.000 1.181 183 H CA -0.366 55.673 56.048 -0.015 0.000 1.242 183 H CB 1.719 31.464 29.762 -0.028 0.000 1.652 183 H HN 0.605 nan 8.280 nan 0.000 0.548 184 L N 0.542 121.830 121.223 0.107 0.000 2.081 184 L HA -0.238 4.102 4.340 0.001 0.000 0.212 184 L C 1.998 179.015 176.870 0.246 0.000 1.080 184 L CA 1.432 56.326 54.840 0.090 0.000 0.754 184 L CB -0.376 41.612 42.059 -0.118 0.000 0.893 184 L HN 0.722 nan 8.230 nan 0.000 0.433 185 N N -1.247 117.556 118.700 0.172 0.000 2.520 185 N HA -0.191 4.549 4.740 0.001 0.000 0.185 185 N C 1.024 176.611 175.510 0.129 0.000 1.068 185 N CA 1.143 54.282 53.050 0.148 0.000 0.911 185 N CB -0.562 37.967 38.487 0.071 0.000 0.961 185 N HN 0.334 nan 8.380 nan 0.000 0.446 186 D N 0.389 120.874 120.400 0.142 0.000 2.348 186 D HA 0.033 4.674 4.640 0.001 0.000 0.216 186 D C 1.499 177.872 176.300 0.122 0.000 0.970 186 D CA 0.378 54.450 54.000 0.119 0.000 0.889 186 D CB 0.339 41.210 40.800 0.119 0.000 0.912 186 D HN 0.407 nan 8.370 nan 0.000 0.524 187 L N 0.729 122.046 121.223 0.156 0.000 2.585 187 L HA 0.190 4.530 4.340 0.001 0.000 0.226 187 L C 2.331 179.233 176.870 0.053 0.000 1.113 187 L CA 0.058 54.982 54.840 0.141 0.000 0.876 187 L CB -0.175 42.034 42.059 0.249 0.000 1.072 187 L HN -0.012 nan 8.230 nan 0.000 0.468 188 I N -2.531 118.057 120.570 0.030 0.000 2.454 188 I HA -0.147 4.024 4.170 0.001 0.000 0.254 188 I C 0.853 176.927 176.117 -0.072 0.000 1.156 188 I CA 1.431 62.683 61.300 -0.080 0.000 1.433 188 I CB -0.254 37.720 38.000 -0.042 0.000 1.082 188 I HN 0.078 nan 8.210 nan 0.000 0.432 189 D N 1.050 121.440 120.400 -0.017 0.000 2.368 189 D HA 0.148 4.789 4.640 0.001 0.000 0.218 189 D C 0.377 176.683 176.300 0.010 0.000 1.112 189 D CA 0.205 54.199 54.000 -0.009 0.000 0.834 189 D CB 0.173 40.976 40.800 0.004 0.000 0.953 189 D HN 0.431 nan 8.370 nan 0.000 0.505 190 E N 0.711 120.922 120.200 0.019 0.000 2.283 190 E HA 0.150 4.500 4.350 0.001 0.000 0.267 190 E C 0.312 176.920 176.600 0.014 0.000 1.045 190 E CA -0.451 55.978 56.400 0.049 0.000 0.884 190 E CB 1.613 31.358 29.700 0.075 0.000 1.106 190 E HN -0.091 nan 8.360 nan 0.000 0.408 191 K N 2.408 122.826 120.400 0.030 0.000 2.338 191 K HA 0.210 4.530 4.320 0.001 0.000 0.290 191 K C -0.442 176.167 176.600 0.015 0.000 1.069 191 K CA -0.104 56.191 56.287 0.014 0.000 0.941 191 K CB 0.018 32.531 32.500 0.023 0.000 1.023 191 K HN 0.404 nan 8.250 nan 0.000 0.477 192 I N 5.830 126.402 120.570 0.003 0.000 2.359 192 I HA 0.209 4.380 4.170 0.001 0.000 0.294 192 I C -0.187 175.959 176.117 0.050 0.000 0.987 192 I CA -0.858 60.457 61.300 0.024 0.000 1.225 192 I CB 1.417 39.415 38.000 -0.004 0.000 1.366 192 I HN 0.387 nan 8.210 nan 0.000 0.466 193 L N 6.963 128.241 121.223 0.091 0.000 2.262 193 L HA 0.368 4.709 4.340 0.001 0.000 0.288 193 L C -0.619 176.374 176.870 0.206 0.000 1.035 193 L CA -0.630 54.289 54.840 0.132 0.000 0.820 193 L CB 0.909 43.048 42.059 0.134 0.000 1.204 193 L HN 0.353 nan 8.230 nan 0.000 0.424 194 L N 4.716 126.041 121.223 0.168 0.000 2.375 194 L HA 0.575 4.915 4.340 0.001 0.000 0.268 194 L C -0.401 176.636 176.870 0.278 0.000 1.058 194 L CA -0.337 54.590 54.840 0.145 0.000 0.803 194 L CB 1.204 43.290 42.059 0.046 0.000 1.212 194 L HN 0.435 nan 8.230 nan 0.000 0.451 195 Y N 0.411 120.822 120.300 0.185 0.000 2.677 195 Y HA 0.751 5.301 4.550 0.001 0.000 0.334 195 Y C -3.085 172.982 175.900 0.279 0.000 1.196 195 Y CA -2.197 56.023 58.100 0.199 0.000 1.059 195 Y CB 0.819 39.394 38.460 0.191 0.000 1.315 195 Y HN 0.424 nan 8.280 nan 0.000 0.455 196 P HA 0.195 nan 4.420 nan 0.000 0.282 196 P C 0.080 177.495 177.300 0.192 0.000 1.287 196 P CA -0.265 63.026 63.100 0.320 0.000 0.792 196 P CB 1.503 33.358 31.700 0.259 0.000 1.163 197 S N -2.593 113.199 115.700 0.153 0.000 2.577 197 S HA 0.092 4.562 4.470 0.001 0.000 0.219 197 S C 0.814 175.463 174.600 0.082 0.000 0.962 197 S CA -0.359 57.904 58.200 0.105 0.000 0.921 197 S CB -1.094 62.161 63.200 0.092 0.000 0.789 197 S HN 0.520 nan 8.310 nan 0.000 0.497 198 S N 2.149 117.901 115.700 0.088 0.000 2.596 198 S HA 0.423 4.893 4.470 0.001 0.000 0.260 198 S C -2.704 171.930 174.600 0.057 0.000 1.336 198 S CA -1.125 57.115 58.200 0.067 0.000 0.993 198 S CB -0.936 62.305 63.200 0.068 0.000 0.923 198 S HN 0.143 nan 8.310 nan 0.000 0.567 199 P HA 0.075 nan 4.420 nan 0.000 0.265 199 P C -0.214 177.111 177.300 0.042 0.000 1.187 199 P CA 0.002 63.124 63.100 0.037 0.000 0.766 199 P CB 0.278 31.994 31.700 0.028 0.000 0.820 200 K N 2.909 123.331 120.400 0.037 0.000 2.090 200 K HA 0.504 4.825 4.320 0.001 0.000 0.250 200 K C -2.342 174.278 176.600 0.032 0.000 1.004 200 K CA -1.822 54.489 56.287 0.039 0.000 0.919 200 K CB -0.987 31.533 32.500 0.034 0.000 1.045 200 K HN 0.232 nan 8.250 nan 0.000 0.471 201 P HA 0.173 nan 4.420 nan 0.000 0.271 201 P C -0.934 176.405 177.300 0.065 0.000 1.218 201 P CA -0.253 62.876 63.100 0.048 0.000 0.780 201 P CB 0.397 32.125 31.700 0.048 0.000 0.901 202 N N -0.278 118.471 118.700 0.082 0.000 3.364 202 N HA 0.153 4.894 4.740 0.001 0.000 0.294 202 N C -0.004 175.598 175.510 0.154 0.000 1.562 202 N CA -0.825 52.295 53.050 0.116 0.000 0.862 202 N CB -0.331 38.223 38.487 0.110 0.000 1.691 202 N HN 0.152 nan 8.380 nan 0.000 0.572 203 F N 0.839 120.786 119.950 -0.004 0.000 2.216 203 F HA -0.074 4.454 4.527 0.001 0.000 0.300 203 F C 2.279 178.054 175.800 -0.042 0.000 1.085 203 F CA 2.136 60.110 58.000 -0.043 0.000 1.326 203 F CB -0.399 38.500 39.000 -0.167 0.000 1.027 203 F HN 0.607 nan 8.300 nan 0.000 0.497 204 S N -0.966 114.671 115.700 -0.105 0.000 2.368 204 S HA -0.203 4.268 4.470 0.001 0.000 0.224 204 S C 2.127 176.662 174.600 -0.107 0.000 1.029 204 S CA 1.556 59.662 58.200 -0.158 0.000 0.988 204 S CB -1.518 61.659 63.200 -0.039 0.000 0.838 204 S HN 0.550 nan 8.310 nan 0.000 0.462 205 T N -0.715 113.821 114.554 -0.030 0.000 2.821 205 T HA -0.127 4.224 4.350 0.001 0.000 0.267 205 T C 1.765 176.456 174.700 -0.014 0.000 1.046 205 T CA 1.525 63.620 62.100 -0.007 0.000 1.139 205 T CB -1.000 67.883 68.868 0.025 0.000 0.871 205 T HN 0.682 nan 8.240 nan 0.000 0.454 206 H N 1.500 120.507 119.070 -0.106 0.000 2.321 206 H HA 0.129 4.686 4.556 0.001 0.000 0.300 206 H C 0.943 176.155 175.328 -0.193 0.000 1.087 206 H CA 1.343 57.322 56.048 -0.116 0.000 1.319 206 H CB -0.778 28.939 29.762 -0.076 0.000 1.379 206 H HN 0.227 nan 8.280 nan 0.000 0.501 210 I N 0.891 121.326 120.570 -0.226 0.000 2.226 210 I HA -0.170 4.000 4.170 0.001 0.000 0.245 210 I C 1.616 177.654 176.117 -0.132 0.000 1.100 210 I CA 1.269 62.424 61.300 -0.241 0.000 1.374 210 I CB -0.204 37.573 38.000 -0.372 0.000 1.057 210 I HN -0.032 nan 8.210 nan 0.000 0.413 211 F N 1.076 120.998 119.950 -0.046 0.000 2.102 211 F HA -0.267 4.261 4.527 0.001 0.000 0.298 211 F C 3.010 178.806 175.800 -0.007 0.000 1.105 211 F CA 1.873 59.875 58.000 0.003 0.000 1.239 211 F CB -0.988 37.998 39.000 -0.023 0.000 0.991 211 F HN 0.134 nan 8.300 nan 0.000 0.474 212 S N -0.753 115.033 115.700 0.143 0.000 2.423 212 S HA -0.162 4.308 4.470 0.001 0.000 0.231 212 S C 1.652 176.232 174.600 -0.033 0.000 1.014 212 S CA 1.273 59.503 58.200 0.051 0.000 0.965 212 S CB -0.573 62.639 63.200 0.020 0.000 0.785 212 S HN 0.270 nan 8.310 nan 0.000 0.495 213 D N 1.286 121.610 120.400 -0.127 0.000 2.265 213 D HA -0.081 4.559 4.640 0.001 0.000 0.208 213 D C 0.902 176.906 176.300 -0.494 0.000 0.977 213 D CA 1.047 54.855 54.000 -0.320 0.000 0.871 213 D CB -0.237 40.294 40.800 -0.450 0.000 0.925 213 D HN 0.624 nan 8.370 nan 0.000 0.485 214 H N -1.685 117.393 119.070 0.014 0.000 2.662 214 H HA 0.340 4.897 4.556 0.001 0.000 0.268 214 H C 1.233 176.582 175.328 0.034 0.000 1.152 214 H CA 0.417 56.475 56.048 0.018 0.000 1.072 214 H CB 0.792 30.561 29.762 0.012 0.000 1.660 214 H HN 0.066 nan 8.280 nan 0.000 0.584 215 G N 1.592 110.448 108.800 0.094 0.000 2.160 215 G HA2 -0.273 3.687 3.960 0.001 0.000 0.251 215 G HA3 -0.273 3.687 3.960 0.001 0.000 0.251 215 G C 0.023 174.976 174.900 0.088 0.000 1.008 215 G CA 0.108 45.251 45.100 0.071 0.000 0.724 215 G HN 0.294 nan 8.290 nan 0.000 0.514 216 L N -0.231 121.076 121.223 0.140 0.000 2.295 216 L HA 0.604 4.945 4.340 0.001 0.000 0.285 216 L C 0.272 177.181 176.870 0.066 0.000 1.035 216 L CA -0.563 54.362 54.840 0.142 0.000 0.806 216 L CB 1.549 43.794 42.059 0.311 0.000 1.214 216 L HN 0.157 nan 8.230 nan 0.000 0.426 217 E N 3.840 124.022 120.200 -0.030 0.000 2.873 217 E HA 0.275 4.625 4.350 0.001 0.000 0.232 217 E C -2.426 174.076 176.600 -0.163 0.000 1.123 217 E CA -1.758 54.590 56.400 -0.085 0.000 0.809 217 E CB 1.056 30.731 29.700 -0.042 0.000 1.366 217 E HN 0.350 nan 8.360 nan 0.000 0.400 218 P HA -0.035 nan 4.420 nan 0.000 0.267 218 P C 0.743 177.932 177.300 -0.185 0.000 1.209 218 P CA 0.174 63.082 63.100 -0.319 0.000 0.763 218 P CB 0.887 32.245 31.700 -0.570 0.000 0.816 219 T N -0.494 113.986 114.554 -0.122 0.000 3.037 219 T HA 0.095 4.446 4.350 0.001 0.000 0.252 219 T C 0.622 175.285 174.700 -0.061 0.000 1.073 219 T CA 0.234 62.287 62.100 -0.077 0.000 1.091 219 T CB 0.001 68.837 68.868 -0.053 0.000 0.935 219 T HN 0.187 nan 8.240 nan 0.000 0.488 220 K N 2.102 122.463 120.400 -0.065 0.000 2.229 220 K HA 0.399 4.719 4.320 0.001 0.000 0.247 220 K C -1.010 175.565 176.600 -0.041 0.000 1.117 220 K CA -0.350 55.913 56.287 -0.040 0.000 1.036 220 K CB 0.374 32.858 32.500 -0.027 0.000 1.654 220 K HN 0.298 nan 8.250 nan 0.000 0.405 221 I N 1.816 122.366 120.570 -0.034 0.000 2.509 221 I HA 0.332 4.503 4.170 0.001 0.000 0.293 221 I C -0.358 175.760 176.117 0.002 0.000 1.020 221 I CA -0.739 60.546 61.300 -0.024 0.000 1.088 221 I CB 1.797 39.773 38.000 -0.040 0.000 1.267 221 I HN 0.388 nan 8.210 nan 0.000 0.430 222 N N 4.412 123.126 118.700 0.022 0.000 2.310 222 N HA 0.290 5.031 4.740 0.001 0.000 0.292 222 N C -0.937 174.610 175.510 0.063 0.000 1.049 222 N CA -0.550 52.522 53.050 0.037 0.000 0.849 222 N CB 2.783 41.293 38.487 0.038 0.000 1.532 222 N HN 0.455 nan 8.380 nan 0.000 0.479 223 E N 1.395 121.634 120.200 0.066 0.000 2.174 223 E HA 0.374 4.724 4.350 0.001 0.000 0.282 223 E C -0.080 176.584 176.600 0.107 0.000 0.992 223 E CA -0.595 55.862 56.400 0.094 0.000 0.803 223 E CB 2.154 31.900 29.700 0.076 0.000 1.090 223 E HN 0.408 nan 8.360 nan 0.000 0.396 224 V N 0.405 120.411 119.914 0.154 0.000 3.113 224 V HA 0.435 4.556 4.120 0.001 0.000 0.316 224 V C 1.331 177.522 176.094 0.162 0.000 1.125 224 V CA -0.926 61.454 62.300 0.134 0.000 1.026 224 V CB 2.094 33.984 31.823 0.111 0.000 1.080 224 V HN 0.695 nan 8.190 nan 0.000 0.444 225 R N 0.667 121.235 120.500 0.113 0.000 2.066 225 R HA 0.030 4.371 4.340 0.001 0.000 0.232 225 R C 0.593 176.975 176.300 0.137 0.000 1.131 225 R CA 2.002 58.168 56.100 0.109 0.000 0.955 225 R CB 0.170 30.512 30.300 0.070 0.000 0.851 225 R HN 0.979 nan 8.270 nan 0.000 0.432 226 E N -2.861 117.388 120.200 0.082 0.000 2.447 226 E HA 0.054 4.405 4.350 0.001 0.000 0.279 226 E C 0.188 176.615 176.600 -0.290 0.000 1.053 226 E CA -0.555 55.856 56.400 0.019 0.000 0.840 226 E CB 1.051 30.779 29.700 0.046 0.000 1.409 226 E HN -0.161 nan 8.360 nan 0.000 0.461 227 V N 0.983 120.579 119.914 -0.530 0.000 2.332 227 V HA -0.325 3.796 4.120 0.001 0.000 0.248 227 V C 2.425 178.313 176.094 -0.342 0.000 1.055 227 V CA 2.973 64.785 62.300 -0.813 0.000 1.038 227 V CB -0.735 30.785 31.823 -0.506 0.000 0.651 227 V HN 0.803 nan 8.190 nan 0.000 0.450 228 Q N -0.611 119.100 119.800 -0.148 0.000 2.135 228 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 228 Q C 2.261 178.225 176.000 -0.060 0.000 0.981 228 Q CA 2.502 58.263 55.803 -0.069 0.000 0.856 228 Q CB -0.566 28.175 28.738 0.006 0.000 0.902 228 Q HN 0.625 nan 8.270 nan 0.000 0.425 229 L N 0.317 121.502 121.223 -0.063 0.000 2.056 229 L HA -0.126 4.214 4.340 0.001 0.000 0.207 229 L C 2.595 179.447 176.870 -0.029 0.000 1.078 229 L CA 1.166 55.989 54.840 -0.027 0.000 0.749 229 L CB -0.537 41.520 42.059 -0.003 0.000 0.901 229 L HN 0.469 nan 8.230 nan 0.000 0.433 230 A N -0.009 122.768 122.820 -0.072 0.000 1.883 230 A HA -0.213 4.108 4.320 0.001 0.000 0.217 230 A C 2.136 179.708 177.584 -0.020 0.000 1.186 230 A CA 1.576 53.598 52.037 -0.024 0.000 0.624 230 A CB -0.743 18.240 19.000 -0.029 0.000 0.822 230 A HN 0.443 nan 8.150 nan 0.000 0.444 231 L N -0.816 120.375 121.223 -0.054 0.000 2.017 231 L HA -0.112 4.229 4.340 0.001 0.000 0.208 231 L C 2.868 179.727 176.870 -0.020 0.000 1.073 231 L CA 1.131 55.946 54.840 -0.042 0.000 0.745 231 L CB -0.975 41.057 42.059 -0.045 0.000 0.894 231 L HN 0.488 nan 8.230 nan 0.000 0.432 232 G N 0.202 108.997 108.800 -0.008 0.000 2.442 232 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 232 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 232 G C 1.642 176.557 174.900 0.026 0.000 1.141 232 G CA 0.588 45.696 45.100 0.014 0.000 0.763 232 G HN 0.229 nan 8.290 nan 0.000 0.554 233 L N 0.133 121.368 121.223 0.020 0.000 2.109 233 L HA -0.028 4.312 4.340 0.001 0.000 0.207 233 L C 2.960 179.848 176.870 0.032 0.000 1.086 233 L CA 0.191 55.047 54.840 0.027 0.000 0.760 233 L CB -0.373 41.702 42.059 0.028 0.000 0.910 233 L HN 0.079 nan 8.230 nan 0.000 0.437 234 V N 0.288 120.216 119.914 0.024 0.000 2.295 234 V HA -0.294 3.827 4.120 0.001 0.000 0.246 234 V C 2.777 178.919 176.094 0.081 0.000 1.049 234 V CA 1.882 64.197 62.300 0.026 0.000 1.024 234 V CB -0.896 30.914 31.823 -0.022 0.000 0.648 234 V HN 0.481 nan 8.190 nan 0.000 0.447 235 A N -0.073 122.792 122.820 0.075 0.000 1.972 235 A HA -0.076 4.245 4.320 0.001 0.000 0.219 235 A C 2.280 179.994 177.584 0.216 0.000 1.169 235 A CA 1.880 54.010 52.037 0.154 0.000 0.635 235 A CB -0.613 18.441 19.000 0.091 0.000 0.810 235 A HN 0.601 nan 8.150 nan 0.000 0.446 236 A N -1.982 120.903 122.820 0.109 0.000 2.167 236 A HA 0.388 4.709 4.320 0.001 0.000 0.214 236 A C 1.791 179.373 177.584 -0.003 0.000 1.151 236 A CA 1.330 53.406 52.037 0.064 0.000 0.735 236 A CB -0.777 18.247 19.000 0.040 0.000 0.802 236 A HN 1.885 nan 8.150 nan 0.000 0.467 237 G N -1.084 107.704 108.800 -0.020 0.000 2.144 237 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 237 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 237 G C 0.542 175.420 174.900 -0.036 0.000 0.988 237 G CA 0.559 45.588 45.100 -0.119 0.000 0.659 237 G HN 0.511 nan 8.290 nan 0.000 0.522 238 E N -0.316 119.884 120.200 0.001 0.000 2.299 238 E HA 0.393 4.743 4.350 0.001 0.000 0.193 238 E C 1.473 178.087 176.600 0.023 0.000 0.998 238 E CA 1.159 57.566 56.400 0.011 0.000 0.851 238 E CB 0.115 29.826 29.700 0.018 0.000 0.795 238 E HN 1.016 nan 8.360 nan 0.000 0.492 239 G N 0.250 109.067 108.800 0.028 0.000 2.392 239 G HA2 0.264 4.224 3.960 0.001 0.000 0.260 239 G HA3 0.264 4.224 3.960 0.001 0.000 0.260 239 G C -1.301 173.595 174.900 -0.006 0.000 1.226 239 G CA -0.341 44.775 45.100 0.028 0.000 0.913 239 G HN 0.166 nan 8.290 nan 0.000 0.483 240 I N -2.457 118.100 120.570 -0.021 0.000 3.108 240 I HA 0.926 5.096 4.170 0.001 0.000 0.312 240 I C -0.537 175.599 176.117 0.031 0.000 1.095 240 I CA -1.091 60.179 61.300 -0.051 0.000 1.000 240 I CB 2.311 40.236 38.000 -0.125 0.000 1.229 240 I HN 0.713 nan 8.210 nan 0.000 0.454 241 S N 2.552 118.287 115.700 0.058 0.000 2.546 241 S HA 0.677 5.147 4.470 0.001 0.000 0.272 241 S C -1.192 173.525 174.600 0.196 0.000 1.140 241 S CA -0.532 57.765 58.200 0.161 0.000 0.920 241 S CB 1.450 64.778 63.200 0.213 0.000 1.083 241 S HN 0.533 nan 8.310 nan 0.000 0.476 242 L N 4.332 125.699 121.223 0.239 0.000 2.305 242 L HA 0.696 5.037 4.340 0.001 0.000 0.281 242 L C -0.133 176.998 176.870 0.434 0.000 1.085 242 L CA -0.149 54.839 54.840 0.247 0.000 0.813 242 L CB 1.391 43.537 42.059 0.146 0.000 1.157 242 L HN 0.515 nan 8.230 nan 0.000 0.436 243 V N 1.456 121.617 119.914 0.412 0.000 3.049 243 V HA 0.752 4.873 4.120 0.001 0.000 0.309 243 V C -2.772 173.495 176.094 0.288 0.000 1.148 243 V CA -2.440 60.125 62.300 0.441 0.000 0.990 243 V CB 1.933 33.971 31.823 0.359 0.000 1.039 243 V HN 0.473 nan 8.190 nan 0.000 0.430 244 P HA 0.326 nan 4.420 nan 0.000 0.269 244 P C 0.853 178.165 177.300 0.021 0.000 1.209 244 P CA 0.521 63.666 63.100 0.076 0.000 0.776 244 P CB 1.061 32.755 31.700 -0.011 0.000 0.876 245 A N 2.621 125.442 122.820 0.002 0.000 1.948 245 A HA -0.223 4.098 4.320 0.001 0.000 0.220 245 A C 2.038 179.551 177.584 -0.117 0.000 1.177 245 A CA 2.425 54.428 52.037 -0.055 0.000 0.636 245 A CB -1.784 17.198 19.000 -0.029 0.000 0.815 245 A HN 0.628 nan 8.150 nan 0.000 0.449 246 S N -1.008 114.653 115.700 -0.064 0.000 2.507 246 S HA -0.106 4.365 4.470 0.001 0.000 0.235 246 S C 1.553 176.079 174.600 -0.124 0.000 0.988 246 S CA 1.496 59.666 58.200 -0.049 0.000 0.944 246 S CB -1.076 62.147 63.200 0.039 0.000 0.762 246 S HN 0.528 nan 8.310 nan 0.000 0.526 247 T N 2.755 117.190 114.554 -0.199 0.000 2.897 247 T HA -0.138 4.212 4.350 0.001 0.000 0.271 247 T C 1.619 175.996 174.700 -0.539 0.000 1.084 247 T CA 1.436 63.317 62.100 -0.364 0.000 1.123 247 T CB -0.442 68.321 68.868 -0.176 0.000 0.865 247 T HN 0.603 nan 8.240 nan 0.000 0.496 248 Q N 0.814 120.211 119.800 -0.671 0.000 2.443 248 Q HA -0.039 4.301 4.340 0.001 0.000 0.213 248 Q C 2.376 178.170 176.000 -0.343 0.000 0.982 248 Q CA 0.705 56.045 55.803 -0.771 0.000 0.894 248 Q CB -0.260 28.113 28.738 -0.608 0.000 0.947 248 Q HN 0.438 nan 8.270 nan 0.000 0.480 249 S N 0.617 116.164 115.700 -0.256 0.000 2.419 249 S HA -0.079 4.391 4.470 0.001 0.000 0.235 249 S C 0.845 175.366 174.600 -0.131 0.000 1.019 249 S CA 0.707 58.829 58.200 -0.130 0.000 0.982 249 S CB -0.011 63.178 63.200 -0.018 0.000 0.789 249 S HN 0.302 nan 8.310 nan 0.000 0.490 250 I N 2.315 122.752 120.570 -0.221 0.000 2.304 250 I HA 0.223 4.393 4.170 0.001 0.000 0.291 250 I C -0.322 175.817 176.117 0.037 0.000 1.018 250 I CA -0.344 60.889 61.300 -0.112 0.000 1.260 250 I CB 0.867 38.754 38.000 -0.189 0.000 1.390 250 I HN 0.013 nan 8.210 nan 0.000 0.475 251 Q N 7.644 127.476 119.800 0.053 0.000 2.327 251 Q HA 0.604 4.945 4.340 0.001 0.000 0.270 251 Q C -0.996 175.046 176.000 0.071 0.000 1.022 251 Q CA -0.497 55.364 55.803 0.097 0.000 0.773 251 Q CB 2.975 31.754 28.738 0.068 0.000 1.251 251 Q HN 0.601 nan 8.270 nan 0.000 0.457 252 L N 1.744 123.003 121.223 0.060 0.000 2.342 252 L HA 0.511 4.852 4.340 0.001 0.000 0.271 252 L C 0.084 176.997 176.870 0.072 0.000 1.008 252 L CA -1.218 53.662 54.840 0.068 0.000 0.818 252 L CB 1.329 43.416 42.059 0.047 0.000 1.296 252 L HN 0.488 nan 8.230 nan 0.000 0.427 253 F N 3.518 123.454 119.950 -0.024 0.000 2.593 253 F HA -0.055 4.473 4.527 0.001 0.000 0.393 253 F C 1.076 176.830 175.800 -0.077 0.000 1.037 253 F CA 0.502 58.481 58.000 -0.035 0.000 1.195 253 F CB -0.006 38.987 39.000 -0.012 0.000 1.034 253 F HN 0.636 nan 8.300 nan 0.000 0.552 254 N N 3.283 121.585 118.700 -0.663 0.000 2.747 254 N HA -0.260 4.480 4.740 0.001 0.000 0.249 254 N C -1.019 174.181 175.510 -0.516 0.000 1.107 254 N CA 1.064 53.701 53.050 -0.689 0.000 0.707 254 N CB -1.382 36.622 38.487 -0.806 0.000 1.054 254 N HN 0.560 nan 8.380 nan 0.000 0.555 255 L N -0.332 120.701 121.223 -0.317 0.000 2.313 255 L HA 0.689 5.029 4.340 0.001 0.000 0.283 255 L C -0.080 176.600 176.870 -0.316 0.000 1.013 255 L CA -0.349 54.313 54.840 -0.297 0.000 0.816 255 L CB 1.996 43.912 42.059 -0.238 0.000 1.236 255 L HN 0.038 nan 8.230 nan 0.000 0.419 256 S N 3.537 119.028 115.700 -0.349 0.000 2.542 256 S HA 0.676 5.146 4.470 0.001 0.000 0.293 256 S C -1.496 172.899 174.600 -0.340 0.000 1.089 256 S CA -0.356 57.696 58.200 -0.247 0.000 0.961 256 S CB 0.765 63.879 63.200 -0.143 0.000 1.062 256 S HN 0.459 nan 8.310 nan 0.000 0.483 257 Y N 2.081 122.354 120.300 -0.044 0.000 2.328 257 Y HA 0.553 5.103 4.550 0.001 0.000 0.337 257 Y C -0.130 175.755 175.900 -0.025 0.000 0.966 257 Y CA -0.741 57.341 58.100 -0.030 0.000 1.136 257 Y CB 1.610 40.053 38.460 -0.029 0.000 1.170 257 Y HN 0.331 nan 8.280 nan 0.000 0.470 258 V N 5.850 125.826 119.914 0.103 0.000 2.417 258 V HA 0.417 4.537 4.120 0.001 0.000 0.291 258 V C -2.238 173.884 176.094 0.046 0.000 1.024 258 V CA -2.418 59.912 62.300 0.050 0.000 0.861 258 V CB 1.592 33.425 31.823 0.016 0.000 0.985 258 V HN 0.582 nan 8.190 nan 0.000 0.436 259 P HA 0.261 nan 4.420 nan 0.000 0.269 259 P C -0.751 176.529 177.300 -0.033 0.000 1.209 259 P CA -0.119 62.980 63.100 -0.001 0.000 0.776 259 P CB 0.590 32.279 31.700 -0.018 0.000 0.876 260 L N 2.766 123.966 121.223 -0.039 0.000 2.309 260 L HA 0.295 4.635 4.340 0.001 0.000 0.282 260 L C 1.459 178.255 176.870 -0.123 0.000 1.036 260 L CA -0.491 54.301 54.840 -0.081 0.000 0.806 260 L CB 1.093 43.121 42.059 -0.052 0.000 1.220 260 L HN 0.352 nan 8.230 nan 0.000 0.429 261 L N 0.779 121.857 121.223 -0.242 0.000 2.416 261 L HA 0.061 4.401 4.340 0.001 0.000 0.216 261 L C -0.003 176.811 176.870 -0.094 0.000 1.098 261 L CA 0.090 54.775 54.840 -0.259 0.000 0.840 261 L CB -0.025 41.666 42.059 -0.612 0.000 0.981 261 L HN 0.650 nan 8.230 nan 0.000 0.462 262 D N 1.016 121.394 120.400 -0.036 0.000 2.450 262 D HA -0.001 4.640 4.640 0.001 0.000 0.247 262 D C -1.527 174.765 176.300 -0.013 0.000 1.162 262 D CA -0.809 53.196 54.000 0.008 0.000 0.879 262 D CB 0.548 41.317 40.800 -0.052 0.000 1.163 262 D HN -0.067 nan 8.370 nan 0.000 0.472 263 P HA -0.149 nan 4.420 nan 0.000 0.218 263 P C 0.638 177.947 177.300 0.016 0.000 1.148 263 P CA 0.998 64.103 63.100 0.008 0.000 0.822 263 P CB 0.130 31.839 31.700 0.015 0.000 0.784 264 D N -1.019 119.398 120.400 0.029 0.000 2.328 264 D HA 0.060 4.701 4.640 0.001 0.000 0.221 264 D C 0.498 176.807 176.300 0.013 0.000 1.072 264 D CA -0.176 53.849 54.000 0.042 0.000 0.850 264 D CB -0.772 40.080 40.800 0.087 0.000 0.922 264 D HN -0.004 nan 8.370 nan 0.000 0.516 265 A N 1.081 123.894 122.820 -0.012 0.000 3.026 265 A HA 0.450 4.771 4.320 0.001 0.000 0.272 265 A C 0.206 177.805 177.584 0.024 0.000 1.782 265 A CA -0.445 51.573 52.037 -0.032 0.000 1.451 265 A CB -1.472 17.494 19.000 -0.057 0.000 1.081 265 A HN 0.468 nan 8.150 nan 0.000 0.611 266 I N -2.905 117.708 120.570 0.072 0.000 3.174 266 I HA 0.847 5.018 4.170 0.001 0.000 0.313 266 I C -0.393 175.865 176.117 0.234 0.000 1.155 266 I CA -0.719 60.646 61.300 0.109 0.000 0.977 266 I CB 2.273 40.309 38.000 0.060 0.000 1.248 266 I HN -0.028 nan 8.210 nan 0.000 0.453 267 T N 3.029 117.679 114.554 0.159 0.000 3.011 267 T HA 0.641 4.991 4.350 0.001 0.000 0.303 267 T C -2.959 171.728 174.700 -0.023 0.000 0.997 267 T CA -1.418 60.747 62.100 0.108 0.000 1.007 267 T CB 1.534 70.511 68.868 0.182 0.000 1.017 267 T HN 0.684 nan 8.240 nan 0.000 0.443 268 P HA 0.538 nan 4.420 nan 0.000 0.276 268 P C -0.862 176.280 177.300 -0.264 0.000 1.244 268 P CA -0.581 62.379 63.100 -0.233 0.000 0.801 268 P CB 1.135 32.627 31.700 -0.347 0.000 1.006 269 I N 1.523 121.891 120.570 -0.336 0.000 2.466 269 I HA 0.356 4.527 4.170 0.001 0.000 0.289 269 I C -0.545 175.430 176.117 -0.236 0.000 1.026 269 I CA -0.795 60.411 61.300 -0.156 0.000 1.078 269 I CB 1.311 39.312 38.000 0.003 0.000 1.249 269 I HN 0.268 nan 8.210 nan 0.000 0.429 270 Y N 5.631 126.002 120.300 0.119 0.000 2.524 270 Y HA 0.585 5.135 4.550 0.001 0.000 0.344 270 Y C -0.170 175.755 175.900 0.042 0.000 1.012 270 Y CA -0.848 57.300 58.100 0.079 0.000 1.068 270 Y CB 2.197 40.680 38.460 0.038 0.000 1.249 270 Y HN 0.403 nan 8.280 nan 0.000 0.468 271 I N 2.195 122.832 120.570 0.111 0.000 2.412 271 I HA 0.792 4.963 4.170 0.001 0.000 0.296 271 I C -0.898 175.163 176.117 -0.094 0.000 0.987 271 I CA -0.542 60.647 61.300 -0.185 0.000 1.180 271 I CB 0.773 38.609 38.000 -0.273 0.000 1.340 271 I HN 0.759 nan 8.210 nan 0.000 0.455 272 A N 7.519 130.242 122.820 -0.161 0.000 2.355 272 A HA 0.783 5.104 4.320 0.001 0.000 0.317 272 A C -0.929 176.599 177.584 -0.094 0.000 1.094 272 A CA -0.427 51.557 52.037 -0.089 0.000 0.764 272 A CB 1.537 20.491 19.000 -0.075 0.000 1.230 272 A HN 0.732 nan 8.150 nan 0.000 0.448 273 V N -0.229 119.659 119.914 -0.042 0.000 3.167 273 V HA 0.681 4.801 4.120 0.001 0.000 0.310 273 V C -0.261 175.818 176.094 -0.025 0.000 1.207 273 V CA -1.460 60.818 62.300 -0.036 0.000 1.059 273 V CB 1.376 33.195 31.823 -0.007 0.000 1.079 273 V HN 0.915 nan 8.190 nan 0.000 0.446 274 R N 1.642 122.126 120.500 -0.027 0.000 2.537 274 R HA 0.229 4.570 4.340 0.001 0.000 0.280 274 R C 0.329 176.623 176.300 -0.010 0.000 1.058 274 R CA 0.065 56.151 56.100 -0.023 0.000 1.057 274 R CB 0.096 30.379 30.300 -0.028 0.000 0.973 274 R HN 0.873 nan 8.270 nan 0.000 0.438 278 E N 1.981 122.107 120.200 -0.124 0.000 3.625 278 E HA 0.209 4.560 4.350 0.001 0.000 0.166 278 E C -0.781 175.627 176.600 -0.321 0.000 0.978 278 E CA -0.456 55.777 56.400 -0.278 0.000 1.429 278 E CB 0.633 30.169 29.700 -0.274 0.000 1.100 278 E HN 0.201 nan 8.360 nan 0.000 0.428 279 S N 0.383 115.966 115.700 -0.195 0.000 2.549 279 S HA 0.089 4.560 4.470 0.001 0.000 0.279 279 S C 1.139 175.640 174.600 -0.165 0.000 1.321 279 S CA 0.221 58.345 58.200 -0.126 0.000 1.054 279 S CB 1.171 64.361 63.200 -0.016 0.000 0.899 279 S HN 0.288 nan 8.310 nan 0.000 0.497 280 T N 4.817 119.268 114.554 -0.172 0.000 2.759 280 T HA -0.115 4.235 4.350 0.001 0.000 0.269 280 T C 1.064 175.681 174.700 -0.139 0.000 1.042 280 T CA 1.811 63.796 62.100 -0.192 0.000 1.140 280 T CB -0.547 68.151 68.868 -0.283 0.000 0.864 280 T HN 0.785 nan 8.240 nan 0.000 0.455 281 Y N 0.482 120.773 120.300 -0.015 0.000 2.293 281 Y HA 0.054 4.605 4.550 0.001 0.000 0.291 281 Y C 2.144 178.043 175.900 -0.001 0.000 1.137 281 Y CA 0.567 58.659 58.100 -0.012 0.000 1.202 281 Y CB -0.360 38.074 38.460 -0.043 0.000 0.990 281 Y HN 0.205 nan 8.280 nan 0.000 0.537 282 I N -1.997 118.594 120.570 0.036 0.000 2.480 282 I HA -0.253 3.917 4.170 0.001 0.000 0.251 282 I C 1.743 177.658 176.117 -0.337 0.000 1.124 282 I CA 0.863 62.041 61.300 -0.203 0.000 1.444 282 I CB -0.350 37.496 38.000 -0.256 0.000 1.098 282 I HN 0.195 nan 8.210 nan 0.000 0.428 283 Y N 0.119 120.223 120.300 -0.327 0.000 2.207 283 Y HA -0.339 4.211 4.550 0.001 0.000 0.287 283 Y C 2.996 178.869 175.900 -0.045 0.000 1.156 283 Y CA 1.387 59.376 58.100 -0.185 0.000 1.182 283 Y CB -0.030 38.400 38.460 -0.050 0.000 0.979 283 Y HN 0.174 nan 8.280 nan 0.000 0.521 284 S N -0.064 115.739 115.700 0.172 0.000 2.383 284 S HA -0.168 4.302 4.470 0.001 0.000 0.227 284 S C 1.937 176.702 174.600 0.275 0.000 1.026 284 S CA 0.950 59.309 58.200 0.265 0.000 0.981 284 S CB -0.482 62.963 63.200 0.407 0.000 0.818 284 S HN 0.390 nan 8.310 nan 0.000 0.472 285 L N 1.119 122.391 121.223 0.083 0.000 2.017 285 L HA 0.010 4.350 4.340 0.001 0.000 0.208 285 L C 1.985 178.847 176.870 -0.013 0.000 1.073 285 L CA 1.877 56.593 54.840 -0.206 0.000 0.745 285 L CB -1.180 40.576 42.059 -0.506 0.000 0.894 285 L HN 0.505 nan 8.230 nan 0.000 0.432 286 Y N 0.002 120.232 120.300 -0.117 0.000 2.114 286 Y HA -0.333 4.217 4.550 0.001 0.000 0.282 286 Y C 2.558 178.338 175.900 -0.201 0.000 1.165 286 Y CA 1.211 59.173 58.100 -0.231 0.000 1.148 286 Y CB -0.238 38.030 38.460 -0.321 0.000 0.972 286 Y HN 0.333 nan 8.280 nan 0.000 0.504 287 E N -0.328 119.918 120.200 0.078 0.000 2.085 287 E HA -0.188 4.163 4.350 0.001 0.000 0.194 287 E C 2.066 178.714 176.600 0.080 0.000 0.994 287 E CA 1.914 58.351 56.400 0.061 0.000 0.801 287 E CB -0.209 29.551 29.700 0.100 0.000 0.743 287 E HN 0.406 nan 8.360 nan 0.000 0.453 288 T N 1.071 115.696 114.554 0.120 0.000 2.777 288 T HA -0.099 4.251 4.350 0.001 0.000 0.266 288 T C 1.960 176.715 174.700 0.092 0.000 1.040 288 T CA 0.832 63.014 62.100 0.136 0.000 1.141 288 T CB -0.157 68.835 68.868 0.207 0.000 0.868 288 T HN 0.113 nan 8.240 nan 0.000 0.444 289 I N 0.723 121.305 120.570 0.021 0.000 2.179 289 I HA -0.191 3.979 4.170 0.001 0.000 0.242 289 I C 2.858 178.950 176.117 -0.041 0.000 1.088 289 I CA 1.328 62.581 61.300 -0.079 0.000 1.357 289 I CB -0.350 37.516 38.000 -0.222 0.000 1.051 289 I HN 0.131 nan 8.210 nan 0.000 0.409 290 R N 0.401 120.879 120.500 -0.036 0.000 2.083 290 R HA -0.213 4.127 4.340 0.001 0.000 0.237 290 R C 2.350 178.811 176.300 0.267 0.000 1.137 290 R CA 1.583 57.782 56.100 0.165 0.000 0.951 290 R CB -0.396 29.943 30.300 0.065 0.000 0.851 290 R HN 0.510 nan 8.270 nan 0.000 0.434 291 Q N 0.255 120.168 119.800 0.189 0.000 2.061 291 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 291 Q C 2.220 178.375 176.000 0.258 0.000 0.984 291 Q CA 1.502 57.421 55.803 0.193 0.000 0.846 291 Q CB -0.141 28.678 28.738 0.134 0.000 0.902 291 Q HN 0.367 nan 8.270 nan 0.000 0.421 292 I N -0.555 120.182 120.570 0.279 0.000 2.252 292 I HA -0.271 3.900 4.170 0.001 0.000 0.245 292 I C 1.866 178.292 176.117 0.517 0.000 1.102 292 I CA 0.950 62.458 61.300 0.347 0.000 1.385 292 I CB -0.185 37.998 38.000 0.305 0.000 1.064 292 I HN 0.185 nan 8.210 nan 0.000 0.414 293 Y N 0.795 121.294 120.300 0.332 0.000 2.224 293 Y HA -0.190 4.361 4.550 0.001 0.000 0.289 293 Y C 2.609 178.669 175.900 0.265 0.000 1.146 293 Y CA 0.747 59.093 58.100 0.410 0.000 1.182 293 Y CB -1.100 37.648 38.460 0.480 0.000 0.983 293 Y HN 0.123 nan 8.280 nan 0.000 0.524 294 A N -0.857 122.202 122.820 0.398 0.000 1.883 294 A HA -0.285 4.035 4.320 0.001 0.000 0.217 294 A C 2.164 179.846 177.584 0.163 0.000 1.186 294 A CA 1.761 53.939 52.037 0.236 0.000 0.624 294 A CB -1.470 17.664 19.000 0.223 0.000 0.822 294 A HN 0.569 nan 8.150 nan 0.000 0.444 295 Y N 0.515 120.869 120.300 0.089 0.000 2.224 295 Y HA -0.174 4.377 4.550 0.001 0.000 0.289 295 Y C 2.223 178.095 175.900 -0.048 0.000 1.146 295 Y CA 1.982 60.100 58.100 0.030 0.000 1.182 295 Y CB 0.134 38.628 38.460 0.056 0.000 0.983 295 Y HN 0.314 nan 8.280 nan 0.000 0.524 296 E N -0.191 119.988 120.200 -0.035 0.000 2.285 296 E HA 0.064 4.415 4.350 0.001 0.000 0.194 296 E C 1.432 177.674 176.600 -0.597 0.000 0.997 296 E CA 0.976 57.157 56.400 -0.366 0.000 0.845 296 E CB -0.355 29.099 29.700 -0.411 0.000 0.782 296 E HN 0.521 nan 8.360 nan 0.000 0.491 297 G N 0.695 109.273 108.800 -0.371 0.000 2.303 297 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 297 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 297 G C 0.257 174.960 174.900 -0.328 0.000 1.106 297 G CA 0.334 45.254 45.100 -0.301 0.000 0.900 297 G HN 0.251 nan 8.290 nan 0.000 0.495 298 F N 0.164 120.051 119.950 -0.105 0.000 2.350 298 F HA 0.328 4.855 4.527 0.001 0.000 0.253 298 F C 1.646 177.339 175.800 -0.178 0.000 1.088 298 F CA 0.857 58.747 58.000 -0.184 0.000 1.037 298 F CB 0.308 39.083 39.000 -0.376 0.000 1.107 298 F HN 0.110 nan 8.300 nan 0.000 0.603 299 T N 1.264 115.835 114.554 0.028 0.000 2.756 299 T HA 0.336 4.687 4.350 0.001 0.000 0.290 299 T C -0.881 173.584 174.700 -0.393 0.000 0.985 299 T CA -0.386 61.488 62.100 -0.377 0.000 0.955 299 T CB 0.983 69.290 68.868 -0.935 0.000 0.930 299 T HN 0.132 nan 8.240 nan 0.000 0.451 300 E N 2.197 122.250 120.200 -0.246 0.000 4.044 300 E HA 0.268 4.619 4.350 0.001 0.000 0.216 300 E C -2.415 174.140 176.600 -0.074 0.000 1.104 300 E CA -1.271 55.071 56.400 -0.097 0.000 1.383 300 E CB 0.144 29.826 29.700 -0.030 0.000 1.195 300 E HN 0.406 nan 8.360 nan 0.000 0.442 301 P HA 0.374 nan 4.420 nan 0.000 0.284 301 P C -2.597 174.750 177.300 0.077 0.000 1.258 301 P CA -1.942 61.144 63.100 -0.023 0.000 0.824 301 P CB 0.360 32.027 31.700 -0.055 0.000 1.038 302 P HA 0.082 nan 4.420 nan 0.000 0.264 302 P C -0.272 177.089 177.300 0.102 0.000 1.193 302 P CA 0.212 63.357 63.100 0.075 0.000 0.763 302 P CB -0.228 31.500 31.700 0.047 0.000 0.810 303 N N -1.132 117.627 118.700 0.098 0.000 2.741 303 N HA -0.225 4.515 4.740 0.001 0.000 0.250 303 N C -0.905 174.666 175.510 0.101 0.000 1.115 303 N CA 0.050 53.146 53.050 0.077 0.000 0.724 303 N CB -1.659 36.860 38.487 0.053 0.000 1.090 303 N HN 0.513 nan 8.380 nan 0.000 0.558 304 W N 2.210 123.480 121.300 -0.050 0.000 2.724 304 W HA 0.356 5.017 4.660 0.001 0.000 0.347 304 W C 0.597 177.023 176.519 -0.154 0.000 1.338 304 W CA 0.211 57.505 57.345 -0.085 0.000 1.450 304 W CB -0.394 29.037 29.460 -0.048 0.000 1.534 304 W HN 0.221 nan 8.180 nan 0.000 0.508 305 L N 4.739 125.620 121.223 -0.571 0.000 4.291 305 L HA -0.376 3.964 4.340 0.001 0.000 0.413 305 L C 1.186 177.762 176.870 -0.490 0.000 1.162 305 L CA 0.940 55.284 54.840 -0.828 0.000 0.961 305 L CB -1.650 39.636 42.059 -1.289 0.000 2.095 305 L HN 0.549 nan 8.230 nan 0.000 0.838 306 E N -0.904 119.142 120.200 -0.257 0.000 2.184 306 E HA 0.160 4.510 4.350 0.001 0.000 0.194 306 E C 0.726 177.297 176.600 -0.048 0.000 0.978 306 E CA 0.095 56.407 56.400 -0.148 0.000 0.998 306 E CB 0.247 29.920 29.700 -0.045 0.000 1.240 306 E HN 0.468 nan 8.360 nan 0.000 0.492 307 H N 0.000 119.030 119.070 -0.066 0.000 2.539 307 H HA 0.000 4.557 4.556 0.001 0.000 0.296 307 H CA 0.000 56.060 56.048 0.020 0.000 1.023 307 H CB 0.000 29.818 29.762 0.093 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496