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 2jbp_1_L DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GXXAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXXXXXXXX XXXXXXYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNXXXXXXX XMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.428 177.300 0.214 0.000 1.155 44 P CA 0.000 63.138 63.100 0.063 0.000 0.800 44 P CB 0.000 31.725 31.700 0.041 0.000 0.726 45 Q N 0.547 120.472 119.800 0.207 0.000 2.401 45 Q HA -0.159 4.181 4.340 0.000 0.000 0.355 45 Q C -1.769 174.491 176.000 0.433 0.000 1.355 45 Q CA 0.912 56.865 55.803 0.250 0.000 0.971 45 Q CB -2.650 26.186 28.738 0.163 0.000 1.102 45 Q HN 0.326 nan 8.270 nan 0.000 0.309 46 F N 2.032 122.019 119.950 0.061 0.000 2.574 46 F HA 0.340 4.867 4.527 0.000 0.000 0.313 46 F C 0.226 176.077 175.800 0.085 0.000 1.130 46 F CA -0.776 57.255 58.000 0.052 0.000 0.936 46 F CB 1.436 40.441 39.000 0.008 0.000 1.219 46 F HN 0.494 nan 8.300 nan 0.000 0.445 47 H N 1.447 120.533 119.070 0.027 0.000 2.410 47 H HA 0.631 5.187 4.556 0.000 0.000 0.232 47 H C -1.443 173.909 175.328 0.040 0.000 1.535 47 H CA -0.935 55.134 56.048 0.034 0.000 1.310 47 H CB 0.169 29.929 29.762 -0.002 0.000 1.518 47 H HN 0.235 nan 8.280 nan 0.000 0.545 48 V N 0.435 120.353 119.914 0.007 0.000 2.347 48 V HA 0.435 4.555 4.120 0.000 0.000 0.280 48 V C 0.046 176.173 176.094 0.055 0.000 1.021 48 V CA -1.116 61.181 62.300 -0.005 0.000 0.847 48 V CB 1.162 33.017 31.823 0.053 0.000 0.990 48 V HN 0.333 nan 8.190 nan 0.000 0.444 49 K N 2.908 123.341 120.400 0.056 0.000 2.138 49 K HA 0.442 4.762 4.320 0.000 0.000 0.251 49 K C 0.725 177.384 176.600 0.097 0.000 1.015 49 K CA 0.078 56.408 56.287 0.072 0.000 0.917 49 K CB 1.578 34.105 32.500 0.046 0.000 1.021 49 K HN 1.009 nan 8.250 nan 0.000 0.485 50 S N -0.695 115.084 115.700 0.132 0.000 2.652 50 S HA 0.534 5.004 4.470 0.000 0.000 0.270 50 S C 0.547 175.298 174.600 0.252 0.000 1.243 50 S CA -0.483 57.808 58.200 0.152 0.000 0.999 50 S CB 1.258 64.540 63.200 0.136 0.000 0.973 50 S HN 0.575 nan 8.310 nan 0.000 0.544 51 G N -0.017 108.892 108.800 0.182 0.000 2.543 51 G HA2 0.477 4.437 3.960 0.000 0.000 0.290 51 G HA3 0.477 4.437 3.960 0.000 0.000 0.290 51 G C -0.718 174.203 174.900 0.035 0.000 1.310 51 G CA -0.834 44.376 45.100 0.183 0.000 1.025 51 G HN 0.702 nan 8.290 nan 0.000 0.502 52 L N -0.375 120.692 121.223 -0.259 0.000 2.367 52 L HA 0.429 4.769 4.340 0.000 0.000 0.275 52 L C 0.017 176.611 176.870 -0.461 0.000 1.129 52 L CA -0.469 53.902 54.840 -0.781 0.000 0.839 52 L CB 1.332 42.806 42.059 -0.974 0.000 1.133 52 L HN 0.467 nan 8.230 nan 0.000 0.453 53 Q N 5.081 124.596 119.800 -0.475 0.000 2.506 53 Q HA 0.385 4.725 4.340 0.000 0.000 0.242 53 Q C -1.026 174.783 176.000 -0.319 0.000 1.060 53 Q CA -0.241 55.383 55.803 -0.298 0.000 0.826 53 Q CB 0.306 28.915 28.738 -0.215 0.000 1.169 53 Q HN 0.589 nan 8.270 nan 0.000 0.521 54 I N 4.008 124.417 120.570 -0.269 0.000 2.494 54 I HA 0.054 4.224 4.170 0.000 0.000 0.289 54 I C 0.451 176.461 176.117 -0.177 0.000 1.106 54 I CA 0.153 61.310 61.300 -0.238 0.000 1.369 54 I CB 0.199 38.093 38.000 -0.176 0.000 1.410 54 I HN 0.442 nan 8.210 nan 0.000 0.523 55 K N 6.630 126.897 120.400 -0.223 0.000 2.276 55 K HA 0.169 4.489 4.320 0.000 0.000 0.283 55 K C 0.716 177.366 176.600 0.083 0.000 1.044 55 K CA -0.602 55.621 56.287 -0.107 0.000 0.944 55 K CB 1.669 33.982 32.500 -0.311 0.000 1.012 55 K HN 0.357 nan 8.250 nan 0.000 0.472 56 K N 1.217 121.669 120.400 0.086 0.000 2.334 56 K HA 0.016 4.336 4.320 0.000 0.000 0.195 56 K C 0.574 177.225 176.600 0.084 0.000 1.045 56 K CA 0.291 56.625 56.287 0.078 0.000 1.004 56 K CB -0.048 32.468 32.500 0.026 0.000 0.837 56 K HN 0.685 nan 8.250 nan 0.000 0.510 57 N N 1.953 120.714 118.700 0.101 0.000 2.307 57 N HA -0.022 4.718 4.740 0.000 0.000 0.230 57 N C 0.098 175.581 175.510 -0.045 0.000 1.297 57 N CA 0.111 53.181 53.050 0.034 0.000 0.884 57 N CB 0.347 38.858 38.487 0.040 0.000 1.115 57 N HN -0.065 nan 8.380 nan 0.000 0.436 58 A N 0.634 123.410 122.820 -0.072 0.000 2.561 58 A HA -0.014 4.306 4.320 0.000 0.000 0.234 58 A C 1.391 178.814 177.584 -0.269 0.000 1.055 58 A CA -0.280 51.683 52.037 -0.123 0.000 0.756 58 A CB -0.318 18.635 19.000 -0.077 0.000 0.986 58 A HN 0.854 nan 8.150 nan 0.000 0.505 59 I N 2.408 122.748 120.570 -0.383 0.000 2.716 59 I HA -0.096 4.074 4.170 0.000 0.000 0.259 59 I C 1.912 177.849 176.117 -0.299 0.000 1.172 59 I CA 1.069 61.957 61.300 -0.685 0.000 1.478 59 I CB -0.084 37.525 38.000 -0.651 0.000 1.104 59 I HN 0.836 nan 8.210 nan 0.000 0.439 60 I N -1.991 118.479 120.570 -0.166 0.000 2.756 60 I HA -0.182 3.988 4.170 0.000 0.000 0.262 60 I C 1.264 177.356 176.117 -0.042 0.000 1.225 60 I CA 1.071 62.333 61.300 -0.063 0.000 1.472 60 I CB -0.903 37.070 38.000 -0.046 0.000 1.094 60 I HN 0.065 nan 8.210 nan 0.000 0.454 61 D N 1.993 122.351 120.400 -0.070 0.000 2.322 61 D HA -0.175 4.465 4.640 0.000 0.000 0.210 61 D C 0.880 177.156 176.300 -0.040 0.000 0.983 61 D CA 1.311 55.283 54.000 -0.046 0.000 0.902 61 D CB -0.122 40.650 40.800 -0.046 0.000 0.905 61 D HN 0.556 nan 8.370 nan 0.000 0.483 62 D N -2.502 117.877 120.400 -0.034 0.000 2.497 62 D HA 0.094 4.734 4.640 0.000 0.000 0.256 62 D C -0.724 175.405 176.300 -0.286 0.000 1.273 62 D CA -0.177 53.764 54.000 -0.100 0.000 0.812 62 D CB 0.768 41.581 40.800 0.022 0.000 1.190 62 D HN 0.138 nan 8.370 nan 0.000 0.524 63 Y N 0.348 120.635 120.300 -0.022 0.000 2.314 63 Y HA 0.165 4.715 4.550 0.000 0.000 0.317 63 Y C -0.310 175.601 175.900 0.019 0.000 1.234 63 Y CA -1.416 56.695 58.100 0.019 0.000 1.111 63 Y CB 1.259 39.709 38.460 -0.016 0.000 1.283 63 Y HN -0.374 nan 8.280 nan 0.000 0.418 64 K N 2.156 122.678 120.400 0.203 0.000 2.350 64 K HA 0.575 4.895 4.320 0.000 0.000 0.279 64 K C -1.389 175.309 176.600 0.162 0.000 1.027 64 K CA -0.129 56.263 56.287 0.175 0.000 0.969 64 K CB 0.674 33.303 32.500 0.215 0.000 0.954 64 K HN 0.403 nan 8.250 nan 0.000 0.474 65 V N 4.689 124.654 119.914 0.086 0.000 2.384 65 V HA 0.392 4.512 4.120 0.000 0.000 0.287 65 V C -0.429 175.680 176.094 0.025 0.000 1.020 65 V CA -0.650 61.659 62.300 0.016 0.000 0.850 65 V CB 1.164 32.966 31.823 -0.036 0.000 0.987 65 V HN 1.018 nan 8.190 nan 0.000 0.436 66 T N 0.059 114.611 114.554 -0.004 0.000 2.848 66 T HA 0.346 4.696 4.350 0.000 0.000 0.285 66 T C 0.638 175.341 174.700 0.006 0.000 0.995 66 T CA -0.044 62.083 62.100 0.045 0.000 0.970 66 T CB 1.702 70.662 68.868 0.154 0.000 0.976 66 T HN 0.659 nan 8.240 nan 0.000 0.441 67 S N 1.524 117.240 115.700 0.027 0.000 2.754 67 S HA 0.042 4.512 4.470 0.000 0.000 0.223 67 S C 0.601 175.215 174.600 0.023 0.000 0.951 67 S CA -0.506 57.704 58.200 0.016 0.000 0.954 67 S CB -0.462 62.753 63.200 0.025 0.000 0.780 67 S HN 0.858 nan 8.310 nan 0.000 0.509 68 Q N 1.741 121.561 119.800 0.032 0.000 2.297 68 Q HA 0.261 4.601 4.340 0.000 0.000 0.267 68 Q C -1.096 174.914 176.000 0.017 0.000 1.006 68 Q CA -0.179 55.648 55.803 0.038 0.000 0.896 68 Q CB 0.743 29.522 28.738 0.068 0.000 1.186 68 Q HN 0.324 nan 8.270 nan 0.000 0.392 69 V N 6.550 126.477 119.914 0.022 0.000 2.427 69 V HA 0.162 4.282 4.120 0.000 0.000 0.286 69 V C 0.691 176.797 176.094 0.020 0.000 1.034 69 V CA -0.361 61.949 62.300 0.016 0.000 0.893 69 V CB 1.354 33.190 31.823 0.022 0.000 0.982 69 V HN 0.841 nan 8.190 nan 0.000 0.452 70 L N 3.896 125.128 121.223 0.016 0.000 2.769 70 L HA 0.629 4.969 4.340 0.000 0.000 0.240 70 L C 0.868 177.756 176.870 0.030 0.000 1.163 70 L CA 0.299 55.153 54.840 0.024 0.000 0.962 70 L CB 0.130 42.200 42.059 0.018 0.000 1.258 70 L HN 0.956 nan 8.230 nan 0.000 0.513 71 G N 0.607 109.425 108.800 0.030 0.000 2.316 71 G HA2 0.164 4.124 3.960 0.000 0.000 0.468 71 G HA3 0.164 4.124 3.960 0.000 0.000 0.468 71 G C -2.167 172.754 174.900 0.035 0.000 1.523 71 G CA -0.924 44.196 45.100 0.034 0.000 0.972 71 G HN -0.148 nan 8.290 nan 0.000 0.667 72 L N 1.499 122.744 121.223 0.037 0.000 2.296 72 L HA 0.864 5.204 4.340 0.000 0.000 0.286 72 L C 0.766 177.664 176.870 0.048 0.000 1.023 72 L CA 0.395 55.260 54.840 0.040 0.000 0.812 72 L CB 1.492 43.574 42.059 0.038 0.000 1.223 72 L HN 1.208 nan 8.230 nan 0.000 0.421 73 G N 3.280 112.116 108.800 0.061 0.000 2.471 73 G HA2 0.375 4.335 3.960 0.000 0.000 0.332 73 G HA3 0.375 4.335 3.960 0.000 0.000 0.332 73 G C 0.509 175.464 174.900 0.091 0.000 1.176 73 G CA -0.254 44.894 45.100 0.080 0.000 0.949 73 G HN 0.806 nan 8.290 nan 0.000 0.488 74 I N 0.719 121.366 120.570 0.128 0.000 2.052 74 I HA -0.239 3.931 4.170 0.000 0.000 0.235 74 I C 2.170 178.360 176.117 0.122 0.000 1.046 74 I CA 1.922 63.316 61.300 0.157 0.000 1.308 74 I CB -0.643 37.548 38.000 0.317 0.000 1.031 74 I HN 0.672 nan 8.210 nan 0.000 0.395 75 N N 0.753 119.527 118.700 0.123 0.000 2.003 75 N HA -0.096 4.644 4.740 0.000 0.000 0.188 75 N C 0.901 176.452 175.510 0.068 0.000 1.102 75 N CA 1.482 54.580 53.050 0.081 0.000 0.912 75 N CB -1.294 37.238 38.487 0.075 0.000 1.051 75 N HN 0.527 nan 8.380 nan 0.000 0.454 76 G N 0.638 109.476 108.800 0.063 0.000 2.454 76 G HA2 0.387 4.347 3.960 0.000 0.000 0.329 76 G HA3 0.387 4.347 3.960 0.000 0.000 0.329 76 G C -0.003 174.926 174.900 0.049 0.000 1.177 76 G CA -0.517 44.614 45.100 0.051 0.000 0.951 76 G HN 0.333 nan 8.290 nan 0.000 0.485 77 K N -0.466 119.957 120.400 0.039 0.000 2.233 77 K HA 0.415 4.735 4.320 0.000 0.000 0.239 77 K C -0.246 176.368 176.600 0.023 0.000 1.064 77 K CA -0.333 55.975 56.287 0.034 0.000 0.884 77 K CB 0.106 32.623 32.500 0.029 0.000 1.166 77 K HN 0.188 nan 8.250 nan 0.000 0.512 78 V N -0.130 119.796 119.914 0.020 0.000 2.994 78 V HA 0.561 4.681 4.120 0.000 0.000 0.318 78 V C 0.026 176.114 176.094 -0.010 0.000 1.085 78 V CA -1.054 61.249 62.300 0.005 0.000 0.998 78 V CB 1.430 33.264 31.823 0.018 0.000 1.063 78 V HN 0.633 nan 8.190 nan 0.000 0.447 79 L N 1.384 122.587 121.223 -0.033 0.000 2.518 79 L HA 0.486 4.826 4.340 0.000 0.000 0.257 79 L C -1.135 175.686 176.870 -0.083 0.000 0.980 79 L CA -0.656 54.154 54.840 -0.051 0.000 0.837 79 L CB 2.489 44.509 42.059 -0.064 0.000 1.410 79 L HN 0.661 nan 8.230 nan 0.000 0.410 80 Q N 2.977 122.708 119.800 -0.116 0.000 2.257 80 Q HA 0.735 5.075 4.340 0.000 0.000 0.255 80 Q C -1.212 174.560 176.000 -0.380 0.000 0.920 80 Q CA -0.278 55.399 55.803 -0.209 0.000 0.927 80 Q CB 1.547 30.174 28.738 -0.184 0.000 1.229 80 Q HN 0.481 nan 8.270 nan 0.000 0.433 81 I N -0.144 120.175 120.570 -0.419 0.000 2.686 81 I HA 0.637 4.807 4.170 0.000 0.000 0.295 81 I C -1.423 174.459 176.117 -0.391 0.000 1.114 81 I CA -1.195 59.863 61.300 -0.403 0.000 1.038 81 I CB 1.715 39.645 38.000 -0.117 0.000 1.238 81 I HN 0.430 nan 8.210 nan 0.000 0.420 82 F N 2.501 122.596 119.950 0.243 0.000 2.443 82 F HA 0.400 4.927 4.527 0.000 0.000 0.335 82 F C 0.534 176.486 175.800 0.253 0.000 1.104 82 F CA -0.710 57.430 58.000 0.233 0.000 1.013 82 F CB 1.297 40.367 39.000 0.117 0.000 1.136 82 F HN 0.601 nan 8.300 nan 0.000 0.470 83 N N 3.365 122.295 118.700 0.384 0.000 2.402 83 N HA 0.028 4.768 4.740 0.000 0.000 0.259 83 N C 1.044 176.544 175.510 -0.016 0.000 1.167 83 N CA -0.225 52.839 53.050 0.023 0.000 0.949 83 N CB 0.445 39.007 38.487 0.126 0.000 1.212 83 N HN 0.625 nan 8.380 nan 0.000 0.493 84 K N 1.730 122.097 120.400 -0.054 0.000 2.277 84 K HA -0.222 4.098 4.320 0.000 0.000 0.206 84 K C 0.466 177.056 176.600 -0.017 0.000 1.044 84 K CA 1.477 57.758 56.287 -0.009 0.000 0.932 84 K CB -0.087 32.397 32.500 -0.026 0.000 0.726 84 K HN 0.698 nan 8.250 nan 0.000 0.473 85 R N -0.971 119.502 120.500 -0.045 0.000 2.989 85 R HA 0.219 4.560 4.340 0.000 0.000 0.340 85 R C -0.196 176.105 176.300 0.000 0.000 1.205 85 R CA -0.209 55.877 56.100 -0.022 0.000 1.235 85 R CB 0.503 30.782 30.300 -0.035 0.000 1.394 85 R HN -0.194 nan 8.270 nan 0.000 0.598 86 T N -0.715 113.853 114.554 0.023 0.000 5.279 86 T HA -0.084 4.266 4.350 0.000 0.000 0.306 86 T C 0.192 174.929 174.700 0.062 0.000 1.239 86 T CA 0.145 62.272 62.100 0.045 0.000 0.589 86 T CB -0.501 68.411 68.868 0.073 0.000 0.588 86 T HN 0.281 nan 8.240 nan 0.000 0.354 87 Q N 1.153 120.994 119.800 0.068 0.000 2.010 87 Q HA -0.243 4.097 4.340 0.000 0.000 0.181 87 Q C 0.242 176.328 176.000 0.143 0.000 0.682 87 Q CA 2.150 58.006 55.803 0.088 0.000 1.544 87 Q CB -0.933 27.816 28.738 0.017 0.000 1.985 87 Q HN 0.818 nan 8.270 nan 0.000 0.655 88 E N 1.048 121.309 120.200 0.100 0.000 2.481 88 E HA -0.041 4.309 4.350 0.000 0.000 0.263 88 E C -0.404 176.219 176.600 0.039 0.000 0.992 88 E CA 0.335 56.729 56.400 -0.009 0.000 0.938 88 E CB 0.420 30.051 29.700 -0.115 0.000 0.933 88 E HN 0.076 nan 8.360 nan 0.000 0.453 89 K N 4.510 124.869 120.400 -0.067 0.000 2.339 89 K HA 0.273 4.593 4.320 0.000 0.000 0.264 89 K C -1.111 175.404 176.600 -0.142 0.000 0.986 89 K CA -0.434 55.886 56.287 0.054 0.000 0.866 89 K CB 0.641 33.295 32.500 0.255 0.000 1.103 89 K HN 0.163 nan 8.250 nan 0.000 0.441 90 F N 0.862 120.834 119.950 0.036 0.000 2.452 90 F HA 0.658 5.185 4.527 0.000 0.000 0.353 90 F C 0.585 176.335 175.800 -0.083 0.000 1.089 90 F CA -1.267 56.737 58.000 0.005 0.000 1.080 90 F CB 0.753 39.783 39.000 0.050 0.000 1.399 90 F HN 0.590 nan 8.300 nan 0.000 0.492 91 A N 0.904 123.817 122.820 0.156 0.000 2.324 91 A HA 0.730 5.050 4.320 0.000 0.000 0.330 91 A C -1.611 175.956 177.584 -0.029 0.000 1.165 91 A CA -0.566 51.487 52.037 0.027 0.000 0.813 91 A CB 1.138 20.160 19.000 0.038 0.000 1.197 91 A HN 0.691 nan 8.150 nan 0.000 0.484 92 L N 1.482 122.661 121.223 -0.074 0.000 2.322 92 L HA 0.721 5.061 4.340 0.000 0.000 0.281 92 L C -0.241 176.583 176.870 -0.076 0.000 1.014 92 L CA -0.295 54.476 54.840 -0.115 0.000 0.815 92 L CB 1.568 43.534 42.059 -0.155 0.000 1.247 92 L HN 0.662 nan 8.230 nan 0.000 0.421 93 K N 6.022 126.378 120.400 -0.073 0.000 2.559 93 K HA 0.534 4.854 4.320 0.000 0.000 0.249 93 K C -1.485 175.090 176.600 -0.041 0.000 0.958 93 K CA -0.416 55.849 56.287 -0.036 0.000 0.901 93 K CB 0.897 33.392 32.500 -0.009 0.000 1.124 93 K HN 0.708 nan 8.250 nan 0.000 0.437 94 M N 6.003 125.582 119.600 -0.036 0.000 2.084 94 M HA 0.303 4.783 4.480 0.000 0.000 0.351 94 M C -0.746 175.555 176.300 0.002 0.000 1.240 94 M CA -0.536 54.742 55.300 -0.036 0.000 1.083 94 M CB 0.712 33.275 32.600 -0.061 0.000 1.593 94 M HN 0.363 nan 8.290 nan 0.000 0.463 95 L N 2.632 123.857 121.223 0.004 0.000 2.317 95 L HA 0.445 4.785 4.340 0.000 0.000 0.281 95 L C 0.206 177.092 176.870 0.027 0.000 1.024 95 L CA -0.746 54.106 54.840 0.019 0.000 0.810 95 L CB 1.622 43.688 42.059 0.012 0.000 1.240 95 L HN 0.713 nan 8.230 nan 0.000 0.427 96 Q N 1.619 121.441 119.800 0.036 0.000 2.492 96 Q HA 0.009 4.349 4.340 0.000 0.000 0.238 96 Q C -0.703 175.308 176.000 0.018 0.000 1.045 96 Q CA -0.240 55.584 55.803 0.036 0.000 0.934 96 Q CB 1.097 29.854 28.738 0.032 0.000 1.276 96 Q HN 0.483 nan 8.270 nan 0.000 0.521 97 D N 0.788 121.196 120.400 0.014 0.000 2.225 97 D HA 0.331 4.971 4.640 0.000 0.000 0.248 97 D C -0.830 175.468 176.300 -0.003 0.000 1.096 97 D CA -0.163 53.839 54.000 0.002 0.000 0.863 97 D CB 0.395 41.195 40.800 0.000 0.000 1.156 97 D HN 0.662 nan 8.370 nan 0.000 0.450 98 C N 2.581 121.876 119.300 -0.008 0.000 3.166 98 C HA 0.534 4.994 4.460 0.000 0.000 0.377 98 C C -2.158 172.822 174.990 -0.016 0.000 2.575 98 C CA -0.785 58.226 59.018 -0.012 0.000 1.180 98 C CB 0.933 28.665 27.740 -0.013 0.000 2.963 98 C HN 0.412 nan 8.230 nan 0.000 0.427 99 P HA 0.176 nan 4.420 nan 0.000 0.269 99 P C 1.133 178.419 177.300 -0.023 0.000 1.231 99 P CA 0.787 63.874 63.100 -0.020 0.000 0.865 99 P CB 0.125 31.812 31.700 -0.021 0.000 1.243 100 K N 0.837 121.220 120.400 -0.029 0.000 2.001 100 K HA -0.103 4.217 4.320 0.000 0.000 0.214 100 K C 2.063 178.650 176.600 -0.022 0.000 1.050 100 K CA 1.990 58.253 56.287 -0.039 0.000 0.934 100 K CB -1.050 31.419 32.500 -0.052 0.000 0.718 100 K HN 0.047 nan 8.250 nan 0.000 0.443 101 A N 1.801 124.613 122.820 -0.013 0.000 1.902 101 A HA -0.164 4.156 4.320 0.000 0.000 0.217 101 A C 2.110 179.693 177.584 -0.003 0.000 1.181 101 A CA 1.231 53.267 52.037 -0.001 0.000 0.623 101 A CB -0.353 18.647 19.000 0.000 0.000 0.818 101 A HN 0.187 nan 8.150 nan 0.000 0.443 102 R N -0.520 119.973 120.500 -0.012 0.000 2.159 102 R HA -0.136 4.204 4.340 0.000 0.000 0.237 102 R C 2.253 178.551 176.300 -0.004 0.000 1.131 102 R CA 1.559 57.649 56.100 -0.017 0.000 0.982 102 R CB -0.599 29.687 30.300 -0.022 0.000 0.868 102 R HN 0.724 nan 8.270 nan 0.000 0.453 103 R N 1.040 121.542 120.500 0.003 0.000 2.090 103 R HA -0.109 4.231 4.340 0.000 0.000 0.228 103 R C 2.033 178.363 176.300 0.050 0.000 1.110 103 R CA 1.461 57.571 56.100 0.018 0.000 0.973 103 R CB -0.063 30.239 30.300 0.005 0.000 0.869 103 R HN 0.249 nan 8.270 nan 0.000 0.440 104 E N 0.050 120.286 120.200 0.060 0.000 2.026 104 E HA -0.224 4.126 4.350 0.000 0.000 0.206 104 E C 1.819 178.473 176.600 0.090 0.000 1.028 104 E CA 2.461 58.931 56.400 0.116 0.000 0.845 104 E CB -0.108 29.667 29.700 0.125 0.000 0.772 104 E HN 0.197 nan 8.360 nan 0.000 0.462 105 V N 1.588 121.523 119.914 0.036 0.000 2.252 105 V HA -0.290 3.830 4.120 0.000 0.000 0.249 105 V C 2.555 178.680 176.094 0.052 0.000 1.056 105 V CA 2.257 64.557 62.300 0.000 0.000 1.022 105 V CB -0.787 31.000 31.823 -0.061 0.000 0.641 105 V HN 0.369 nan 8.190 nan 0.000 0.445 106 E N 0.007 120.232 120.200 0.041 0.000 2.065 106 E HA -0.237 4.113 4.350 0.000 0.000 0.201 106 E C 2.208 178.891 176.600 0.139 0.000 1.016 106 E CA 1.915 58.363 56.400 0.081 0.000 0.818 106 E CB -0.272 29.456 29.700 0.046 0.000 0.749 106 E HN 0.550 nan 8.360 nan 0.000 0.453 107 L N -0.656 120.631 121.223 0.106 0.000 1.988 107 L HA -0.178 4.162 4.340 0.000 0.000 0.207 107 L C 2.689 179.591 176.870 0.053 0.000 1.071 107 L CA 1.468 56.376 54.840 0.114 0.000 0.744 107 L CB -0.700 41.460 42.059 0.169 0.000 0.893 107 L HN 0.313 nan 8.230 nan 0.000 0.433 108 H N -1.097 117.821 119.070 -0.254 0.000 2.518 108 H HA -0.268 4.288 4.556 0.000 0.000 0.292 108 H C 2.065 177.182 175.328 -0.351 0.000 1.068 108 H CA 1.118 56.668 56.048 -0.828 0.000 1.275 108 H CB 0.122 29.386 29.762 -0.829 0.000 1.375 108 H HN 0.496 nan 8.280 nan 0.000 0.563 109 W N 1.175 122.400 121.300 -0.125 0.000 2.539 109 W HA -0.049 4.611 4.660 0.000 0.000 0.281 109 W C 1.787 178.286 176.519 -0.033 0.000 1.220 109 W CA 0.223 57.506 57.345 -0.103 0.000 1.332 109 W CB -0.093 29.304 29.460 -0.105 0.000 1.095 109 W HN 0.074 nan 8.180 nan 0.000 0.571 110 R N 0.749 121.218 120.500 -0.051 0.000 2.285 110 R HA -0.051 4.289 4.340 0.000 0.000 0.213 110 R C 2.169 178.402 176.300 -0.111 0.000 1.068 110 R CA 1.387 57.420 56.100 -0.112 0.000 1.004 110 R CB -0.171 30.142 30.300 0.023 0.000 0.873 110 R HN 0.143 nan 8.270 nan 0.000 0.467 111 A N -1.345 121.428 122.820 -0.079 0.000 2.035 111 A HA 0.020 4.340 4.320 0.000 0.000 0.208 111 A C 1.814 179.403 177.584 0.008 0.000 1.206 111 A CA 0.604 52.672 52.037 0.053 0.000 0.773 111 A CB -0.171 18.911 19.000 0.137 0.000 0.878 111 A HN 0.283 nan 8.150 nan 0.000 0.469 112 S N -0.273 115.337 115.700 -0.150 0.000 2.440 112 S HA -0.266 4.204 4.470 0.000 0.000 0.240 112 S C 1.997 176.506 174.600 -0.152 0.000 1.014 112 S CA 1.966 60.084 58.200 -0.137 0.000 0.980 112 S CB -0.381 62.659 63.200 -0.267 0.000 0.775 112 S HN 0.597 nan 8.310 nan 0.000 0.499 113 Q N 1.632 121.322 119.800 -0.184 0.000 1.861 113 Q HA -0.161 4.179 4.340 0.000 0.000 0.242 113 Q C 1.295 177.203 176.000 -0.153 0.000 1.025 113 Q CA 2.018 57.740 55.803 -0.135 0.000 0.886 113 Q CB -1.297 27.435 28.738 -0.010 0.000 0.969 113 Q HN 0.701 nan 8.270 nan 0.000 0.418 114 C N 1.508 120.668 119.300 -0.232 0.000 2.250 114 C HA -0.070 4.390 4.460 0.000 0.000 0.389 114 C C -1.291 173.597 174.990 -0.171 0.000 1.488 114 C CA -0.524 58.276 59.018 -0.363 0.000 1.514 114 C CB -0.094 27.458 27.740 -0.313 0.000 2.546 114 C HN 0.595 nan 8.230 nan 0.000 0.579 115 P HA 0.013 nan 4.420 nan 0.000 0.236 115 P C 0.802 177.902 177.300 -0.333 0.000 1.177 115 P CA 1.351 64.297 63.100 -0.256 0.000 0.773 115 P CB -0.106 31.407 31.700 -0.312 0.000 0.878 116 H N -1.367 117.680 119.070 -0.039 0.000 2.520 116 H HA 0.264 4.820 4.556 0.000 0.000 0.284 116 H C 0.479 175.818 175.328 0.017 0.000 1.037 116 H CA -0.061 55.976 56.048 -0.019 0.000 1.168 116 H CB 0.519 30.272 29.762 -0.015 0.000 1.497 116 H HN 0.142 nan 8.280 nan 0.000 0.547 117 I N 1.633 122.257 120.570 0.091 0.000 2.377 117 I HA 0.043 4.213 4.170 0.000 0.000 0.293 117 I C 0.490 176.663 176.117 0.094 0.000 0.987 117 I CA -0.721 60.657 61.300 0.130 0.000 1.185 117 I CB 2.756 40.855 38.000 0.166 0.000 1.341 117 I HN -0.185 nan 8.210 nan 0.000 0.455 118 V N 7.901 127.898 119.914 0.139 0.000 2.493 118 V HA 0.028 4.148 4.120 0.000 0.000 0.292 118 V C 0.774 176.966 176.094 0.163 0.000 1.016 118 V CA 0.006 62.392 62.300 0.143 0.000 1.097 118 V CB 0.450 32.384 31.823 0.184 0.000 0.947 118 V HN 0.866 nan 8.190 nan 0.000 0.479 119 R N 6.829 127.381 120.500 0.087 0.000 2.543 119 R HA 0.280 4.620 4.340 0.000 0.000 0.277 119 R C -0.489 175.832 176.300 0.035 0.000 1.074 119 R CA -0.672 55.455 56.100 0.044 0.000 1.076 119 R CB 0.560 30.881 30.300 0.036 0.000 0.993 119 R HN 0.739 nan 8.270 nan 0.000 0.459 120 I N 6.056 126.626 120.570 -0.000 0.000 2.312 120 I HA 0.025 4.195 4.170 0.000 0.000 0.291 120 I C 1.289 177.461 176.117 0.091 0.000 1.031 120 I CA -0.176 61.120 61.300 -0.007 0.000 1.293 120 I CB 1.486 39.536 38.000 0.084 0.000 1.403 120 I HN 0.615 nan 8.210 nan 0.000 0.484 121 V N 5.231 125.147 119.914 0.003 0.000 2.346 121 V HA -0.013 4.107 4.120 0.000 0.000 0.244 121 V C 0.420 176.471 176.094 -0.072 0.000 1.037 121 V CA 1.529 63.816 62.300 -0.021 0.000 1.029 121 V CB -0.285 31.428 31.823 -0.182 0.000 0.663 121 V HN 0.723 nan 8.190 nan 0.000 0.454 122 D N -1.861 118.429 120.400 -0.184 0.000 2.654 122 D HA 0.484 5.124 4.640 0.000 0.000 0.231 122 D C -1.427 174.653 176.300 -0.368 0.000 1.239 122 D CA -0.116 53.689 54.000 -0.326 0.000 0.790 122 D CB 2.982 43.532 40.800 -0.417 0.000 1.480 122 D HN -0.075 nan 8.370 nan 0.000 0.442 123 V N 1.919 121.562 119.914 -0.452 0.000 2.409 123 V HA 0.404 4.524 4.120 0.000 0.000 0.290 123 V C -0.813 175.051 176.094 -0.383 0.000 1.017 123 V CA -0.784 61.301 62.300 -0.357 0.000 0.841 123 V CB 0.660 32.295 31.823 -0.313 0.000 1.003 123 V HN 0.423 nan 8.190 nan 0.000 0.426 124 Y N 1.862 122.069 120.300 -0.156 0.000 2.310 124 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 124 Y C 0.685 176.523 175.900 -0.104 0.000 1.151 124 Y CA -0.164 57.864 58.100 -0.121 0.000 1.195 124 Y CB 1.546 39.937 38.460 -0.115 0.000 1.210 124 Y HN 0.619 nan 8.280 nan 0.000 0.483 125 E N 3.374 123.628 120.200 0.089 0.000 2.133 125 E HA 0.366 4.716 4.350 0.000 0.000 0.274 125 E C -1.352 175.274 176.600 0.042 0.000 0.930 125 E CA -0.320 56.099 56.400 0.032 0.000 0.770 125 E CB 0.749 30.447 29.700 -0.004 0.000 1.104 125 E HN 0.803 nan 8.360 nan 0.000 0.403 126 N N 2.971 121.688 118.700 0.027 0.000 2.825 126 N HA 0.366 5.106 4.740 0.000 0.000 0.253 126 N C -1.484 174.048 175.510 0.037 0.000 1.426 126 N CA -0.722 52.341 53.050 0.021 0.000 0.851 126 N CB 1.409 39.892 38.487 -0.007 0.000 1.470 126 N HN 0.261 nan 8.380 nan 0.000 0.517 127 L N 2.487 123.737 121.223 0.045 0.000 2.262 127 L HA 0.317 4.657 4.340 0.000 0.000 0.288 127 L C -1.169 175.790 176.870 0.148 0.000 1.035 127 L CA -0.468 54.415 54.840 0.071 0.000 0.820 127 L CB 0.405 42.489 42.059 0.042 0.000 1.204 127 L HN 0.537 nan 8.230 nan 0.000 0.424 128 Y N 4.506 124.796 120.300 -0.017 0.000 2.804 128 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 128 Y C 0.573 176.465 175.900 -0.012 0.000 1.092 128 Y CA -1.186 56.904 58.100 -0.016 0.000 1.315 128 Y CB 0.369 38.819 38.460 -0.016 0.000 1.188 128 Y HN 0.683 nan 8.280 nan 0.000 0.512 129 A N 3.619 126.407 122.820 -0.054 0.000 2.632 129 A HA 0.063 4.383 4.320 0.000 0.000 0.294 129 A C 1.631 179.146 177.584 -0.116 0.000 1.447 129 A CA 1.170 53.101 52.037 -0.176 0.000 0.728 129 A CB -1.917 16.820 19.000 -0.438 0.000 1.102 129 A HN 2.163 nan 8.150 nan 0.000 0.422 130 G N -0.872 107.902 108.800 -0.044 0.000 2.322 130 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 130 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 130 G C 0.340 175.227 174.900 -0.022 0.000 0.992 130 G CA 1.239 46.321 45.100 -0.030 0.000 0.624 130 G HN 1.471 nan 8.290 nan 0.000 0.543 131 R N 0.265 120.748 120.500 -0.028 0.000 2.407 131 R HA 0.521 4.861 4.340 0.000 0.000 0.303 131 R C -0.039 176.280 176.300 0.032 0.000 0.981 131 R CA -0.676 55.419 56.100 -0.008 0.000 0.905 131 R CB 1.249 31.532 30.300 -0.028 0.000 1.099 131 R HN 0.177 nan 8.270 nan 0.000 0.459 132 K N 2.478 122.894 120.400 0.026 0.000 2.292 132 K HA 0.147 4.467 4.320 0.000 0.000 0.290 132 K C -1.163 175.461 176.600 0.039 0.000 1.083 132 K CA -0.166 56.140 56.287 0.031 0.000 0.918 132 K CB 0.365 32.873 32.500 0.013 0.000 1.089 132 K HN 0.523 nan 8.250 nan 0.000 0.473 133 C N 5.197 124.531 119.300 0.056 0.000 2.329 133 C HA 0.402 4.862 4.460 0.000 0.000 0.329 133 C C -0.719 174.282 174.990 0.019 0.000 1.275 133 C CA -1.070 57.979 59.018 0.051 0.000 1.726 133 C CB 0.214 28.006 27.740 0.085 0.000 2.291 133 C HN 0.698 nan 8.230 nan 0.000 0.514 134 L N 4.530 125.756 121.223 0.005 0.000 2.281 134 L HA 0.518 4.858 4.340 0.000 0.000 0.285 134 L C -0.350 176.504 176.870 -0.026 0.000 1.074 134 L CA 0.298 55.129 54.840 -0.015 0.000 0.817 134 L CB 0.299 42.344 42.059 -0.024 0.000 1.168 134 L HN 0.539 nan 8.230 nan 0.000 0.434 135 L N 6.473 127.679 121.223 -0.028 0.000 2.343 135 L HA 0.515 4.855 4.340 0.000 0.000 0.278 135 L C -0.514 176.316 176.870 -0.067 0.000 0.996 135 L CA -0.367 54.447 54.840 -0.044 0.000 0.831 135 L CB 1.621 43.662 42.059 -0.030 0.000 1.232 135 L HN 0.447 nan 8.230 nan 0.000 0.413 136 I N 3.698 124.209 120.570 -0.098 0.000 2.336 136 I HA 0.321 4.491 4.170 0.000 0.000 0.292 136 I C -0.246 175.775 176.117 -0.161 0.000 0.991 136 I CA -0.707 60.508 61.300 -0.141 0.000 1.227 136 I CB 2.075 39.991 38.000 -0.140 0.000 1.366 136 I HN 0.207 nan 8.210 nan 0.000 0.466 137 V N 7.792 127.580 119.914 -0.211 0.000 2.370 137 V HA 0.472 4.592 4.120 0.000 0.000 0.279 137 V C 0.147 176.138 176.094 -0.172 0.000 1.029 137 V CA -0.383 61.760 62.300 -0.262 0.000 0.870 137 V CB 1.350 32.907 31.823 -0.442 0.000 0.984 137 V HN 0.673 nan 8.190 nan 0.000 0.451 138 M N 3.252 122.811 119.600 -0.067 0.000 2.572 138 M HA 0.666 5.146 4.480 0.000 0.000 0.299 138 M C -0.193 176.228 176.300 0.201 0.000 1.205 138 M CA -0.865 54.455 55.300 0.033 0.000 0.876 138 M CB 1.971 34.579 32.600 0.013 0.000 1.728 138 M HN 0.704 nan 8.290 nan 0.000 0.458 139 E N 0.670 121.017 120.200 0.245 0.000 2.508 139 E HA 0.056 4.406 4.350 0.000 0.000 0.266 139 E C -1.132 175.567 176.600 0.164 0.000 1.010 139 E CA -0.396 56.171 56.400 0.277 0.000 0.955 139 E CB 0.788 30.588 29.700 0.167 0.000 0.946 139 E HN 0.694 nan 8.360 nan 0.000 0.454 140 C N 5.430 124.783 119.300 0.088 0.000 2.303 140 C HA 0.303 4.763 4.460 0.000 0.000 0.341 140 C C 0.189 175.203 174.990 0.040 0.000 1.244 140 C CA -0.626 58.422 59.018 0.050 0.000 1.765 140 C CB -1.218 26.519 27.740 -0.005 0.000 2.379 140 C HN 0.720 nan 8.230 nan 0.000 0.530 141 L N 7.521 128.778 121.223 0.055 0.000 2.589 141 L HA 0.258 4.598 4.340 0.000 0.000 0.244 141 L C 1.169 178.077 176.870 0.063 0.000 1.159 141 L CA -0.118 54.758 54.840 0.060 0.000 1.074 141 L CB 0.152 42.248 42.059 0.061 0.000 1.391 141 L HN 0.779 nan 8.230 nan 0.000 0.423 142 D N 0.470 120.904 120.400 0.057 0.000 2.310 142 D HA -0.137 4.503 4.640 0.000 0.000 0.212 142 D C 1.730 178.071 176.300 0.069 0.000 0.965 142 D CA 0.848 54.882 54.000 0.056 0.000 0.879 142 D CB 0.158 40.986 40.800 0.048 0.000 0.921 142 D HN 0.475 nan 8.370 nan 0.000 0.510 143 G N 0.421 109.277 108.800 0.092 0.000 2.535 143 G HA2 0.195 4.155 3.960 0.000 0.000 0.218 143 G HA3 0.195 4.155 3.960 0.000 0.000 0.218 143 G C 0.976 175.953 174.900 0.128 0.000 1.122 143 G CA 0.557 45.730 45.100 0.122 0.000 0.769 143 G HN 0.768 nan 8.290 nan 0.000 0.549 144 G N 0.018 108.883 108.800 0.108 0.000 2.707 144 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 144 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 144 G C -0.092 174.877 174.900 0.115 0.000 1.315 144 G CA -0.149 45.010 45.100 0.098 0.000 0.832 144 G HN 0.841 nan 8.290 nan 0.000 0.573 145 E N 1.438 121.691 120.200 0.089 0.000 2.028 145 E HA 0.416 4.766 4.350 0.000 0.000 0.275 145 E C 1.562 178.209 176.600 0.077 0.000 1.171 145 E CA -0.123 56.311 56.400 0.057 0.000 1.186 145 E CB 0.594 30.308 29.700 0.024 0.000 1.256 145 E HN 1.586 nan 8.360 nan 0.000 0.474 146 L N 1.997 123.306 121.223 0.143 0.000 3.396 146 L HA -0.388 3.952 4.340 0.000 0.000 0.109 146 L C 1.021 178.043 176.870 0.252 0.000 4.440 146 L CA 2.442 57.406 54.840 0.206 0.000 0.473 146 L CB -1.330 40.775 42.059 0.076 0.000 3.543 146 L HN 0.737 nan 8.230 nan 0.000 0.585 147 F N -0.420 119.543 119.950 0.021 0.000 2.668 147 F HA -0.144 4.383 4.527 0.000 0.000 0.293 147 F C 1.351 177.146 175.800 -0.010 0.000 1.258 147 F CA 0.561 58.557 58.000 -0.006 0.000 1.480 147 F CB -0.246 38.759 39.000 0.007 0.000 1.122 147 F HN 0.313 nan 8.300 nan 0.000 0.611 148 S N -1.836 113.961 115.700 0.163 0.000 2.648 148 S HA 0.119 4.589 4.470 0.000 0.000 0.270 148 S C 1.177 175.799 174.600 0.036 0.000 1.034 148 S CA -0.486 57.761 58.200 0.078 0.000 1.376 148 S CB 0.295 63.547 63.200 0.087 0.000 1.227 148 S HN 0.196 nan 8.310 nan 0.000 0.676 149 R N 0.750 121.273 120.500 0.038 0.000 2.320 149 R HA 0.354 4.694 4.340 0.000 0.000 0.211 149 R C 0.809 177.061 176.300 -0.080 0.000 0.931 149 R CA 0.295 56.370 56.100 -0.040 0.000 1.071 149 R CB -0.071 30.166 30.300 -0.105 0.000 1.025 149 R HN 0.368 nan 8.270 nan 0.000 0.495 150 I N 0.010 120.535 120.570 -0.075 0.000 3.812 150 I HA -0.062 4.108 4.170 0.000 0.000 0.292 150 I C 1.549 177.582 176.117 -0.139 0.000 1.206 150 I CA 0.648 61.839 61.300 -0.182 0.000 1.370 150 I CB 0.285 38.123 38.000 -0.269 0.000 1.328 150 I HN 0.012 nan 8.210 nan 0.000 0.453 151 Q N 1.770 121.518 119.800 -0.086 0.000 2.307 151 Q HA 0.066 4.406 4.340 0.000 0.000 0.216 151 Q C -1.197 174.779 176.000 -0.040 0.000 0.931 151 Q CA 0.418 56.179 55.803 -0.069 0.000 0.953 151 Q CB -0.622 28.085 28.738 -0.051 0.000 1.006 151 Q HN 0.581 nan 8.270 nan 0.000 0.472 152 D N -0.866 119.508 120.400 -0.043 0.000 2.227 152 D HA 0.102 4.742 4.640 0.000 0.000 0.176 152 D C -0.467 175.816 176.300 -0.028 0.000 1.228 152 D CA -0.478 53.506 54.000 -0.027 0.000 1.043 152 D CB 0.070 40.860 40.800 -0.017 0.000 1.758 152 D HN 0.310 nan 8.370 nan 0.000 0.544 153 R N 0.510 120.997 120.500 -0.022 0.000 2.424 153 R HA 0.363 4.703 4.340 0.000 0.000 0.175 153 R C 0.597 176.892 176.300 -0.008 0.000 0.929 153 R CA 0.260 56.349 56.100 -0.018 0.000 1.790 153 R CB 1.501 31.788 30.300 -0.022 0.000 1.653 153 R HN 0.451 nan 8.270 nan 0.000 0.487 158 F N 2.294 122.225 119.950 -0.031 0.000 2.490 158 F HA 0.458 4.985 4.527 0.000 0.000 0.336 158 F C 0.938 176.728 175.800 -0.016 0.000 1.178 158 F CA 1.197 59.187 58.000 -0.017 0.000 1.301 158 F CB 0.925 39.917 39.000 -0.013 0.000 1.175 158 F HN 0.278 nan 8.300 nan 0.000 0.593 159 T N 0.467 114.725 114.554 -0.494 0.000 2.893 159 T HA 0.171 4.521 4.350 0.000 0.000 0.293 159 T C 0.198 174.519 174.700 -0.631 0.000 1.027 159 T CA -0.884 60.962 62.100 -0.425 0.000 0.988 159 T CB 1.662 70.425 68.868 -0.174 0.000 1.043 159 T HN 0.803 nan 8.240 nan 0.000 0.461 160 E N 0.665 120.668 120.200 -0.328 0.000 2.510 160 E HA -0.120 4.230 4.350 0.000 0.000 0.202 160 E C 1.708 178.287 176.600 -0.035 0.000 1.072 160 E CA 0.420 56.736 56.400 -0.142 0.000 0.883 160 E CB 0.113 29.810 29.700 -0.006 0.000 0.818 160 E HN 0.636 nan 8.360 nan 0.000 0.548 161 R N -0.081 120.336 120.500 -0.138 0.000 2.175 161 R HA 0.015 4.355 4.340 0.000 0.000 0.202 161 R C 1.647 177.863 176.300 -0.140 0.000 1.018 161 R CA 0.388 56.416 56.100 -0.119 0.000 1.029 161 R CB 0.269 30.521 30.300 -0.080 0.000 0.959 161 R HN 0.136 nan 8.270 nan 0.000 0.480 162 E N 0.422 120.548 120.200 -0.124 0.000 2.046 162 E HA -0.060 4.290 4.350 0.000 0.000 0.190 162 E C 1.254 177.929 176.600 0.125 0.000 0.982 162 E CA 0.969 57.401 56.400 0.054 0.000 0.800 162 E CB 0.020 29.909 29.700 0.315 0.000 0.756 162 E HN 0.314 nan 8.360 nan 0.000 0.449 163 A N 0.917 123.780 122.820 0.071 0.000 2.215 163 A HA -0.013 4.307 4.320 0.000 0.000 0.208 163 A C 1.668 179.242 177.584 -0.018 0.000 1.296 163 A CA 0.824 53.014 52.037 0.254 0.000 0.918 163 A CB -0.292 18.900 19.000 0.319 0.000 0.806 163 A HN 0.123 nan 8.150 nan 0.000 0.490 164 S N -1.737 113.792 115.700 -0.285 0.000 2.787 164 S HA 0.132 4.602 4.470 0.000 0.000 0.255 164 S C 1.053 175.391 174.600 -0.437 0.000 1.051 164 S CA 0.397 58.135 58.200 -0.770 0.000 1.124 164 S CB 0.097 62.596 63.200 -1.167 0.000 1.104 164 S HN 0.613 nan 8.310 nan 0.000 0.623 165 E N 0.693 120.774 120.200 -0.198 0.000 2.244 165 E HA 0.261 4.611 4.350 0.000 0.000 0.196 165 E C 1.482 178.059 176.600 -0.038 0.000 0.939 165 E CA 0.291 56.628 56.400 -0.103 0.000 0.884 165 E CB 0.058 29.736 29.700 -0.037 0.000 0.850 165 E HN 0.425 nan 8.360 nan 0.000 0.481 166 I N 1.326 121.914 120.570 0.030 0.000 2.208 166 I HA -0.250 3.920 4.170 0.000 0.000 0.245 166 I C 2.233 178.374 176.117 0.040 0.000 1.097 166 I CA 0.988 62.337 61.300 0.082 0.000 1.363 166 I CB -0.043 38.070 38.000 0.188 0.000 1.051 166 I HN 0.170 nan 8.210 nan 0.000 0.413 167 M N -0.260 119.367 119.600 0.045 0.000 2.419 167 M HA -0.105 4.375 4.480 0.000 0.000 0.264 167 M C 2.023 178.401 176.300 0.130 0.000 1.082 167 M CA 1.250 56.629 55.300 0.132 0.000 1.119 167 M CB -0.970 31.782 32.600 0.254 0.000 1.398 167 M HN 0.134 nan 8.290 nan 0.000 0.453 168 K N -0.124 120.258 120.400 -0.030 0.000 2.487 168 K HA 0.052 4.372 4.320 0.000 0.000 0.192 168 K C 1.412 177.928 176.600 -0.141 0.000 1.027 168 K CA 0.242 56.490 56.287 -0.064 0.000 1.054 168 K CB 0.412 32.831 32.500 -0.134 0.000 0.824 168 K HN 0.101 nan 8.250 nan 0.000 0.510 169 S N 0.892 116.483 115.700 -0.182 0.000 2.324 169 S HA 0.084 4.554 4.470 0.000 0.000 0.210 169 S C 1.588 175.963 174.600 -0.375 0.000 1.027 169 S CA 0.371 58.294 58.200 -0.462 0.000 0.945 169 S CB -0.049 63.000 63.200 -0.251 0.000 0.908 169 S HN 0.245 nan 8.310 nan 0.000 0.496 170 I N 2.059 122.533 120.570 -0.161 0.000 2.761 170 I HA -0.147 4.023 4.170 0.000 0.000 0.266 170 I C 2.161 178.233 176.117 -0.075 0.000 1.239 170 I CA 0.900 62.135 61.300 -0.110 0.000 1.451 170 I CB -0.629 37.314 38.000 -0.095 0.000 1.096 170 I HN 0.365 nan 8.210 nan 0.000 0.465 171 G N -0.020 108.771 108.800 -0.016 0.000 2.441 171 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 171 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 171 G C 1.475 176.424 174.900 0.080 0.000 1.164 171 G CA -0.081 45.083 45.100 0.108 0.000 0.811 171 G HN 0.314 nan 8.290 nan 0.000 0.535 172 E N 0.544 120.728 120.200 -0.027 0.000 2.265 172 E HA -0.039 4.311 4.350 0.000 0.000 0.196 172 E C 2.656 179.324 176.600 0.115 0.000 0.996 172 E CA 0.668 57.081 56.400 0.021 0.000 0.832 172 E CB 0.051 29.717 29.700 -0.056 0.000 0.756 172 E HN 0.422 nan 8.360 nan 0.000 0.491 173 A N 1.417 124.297 122.820 0.101 0.000 1.844 173 A HA -0.056 4.264 4.320 0.000 0.000 0.212 173 A C 2.116 179.818 177.584 0.198 0.000 1.221 173 A CA 0.312 52.456 52.037 0.179 0.000 0.607 173 A CB -0.436 18.659 19.000 0.158 0.000 0.878 173 A HN 0.065 nan 8.150 nan 0.000 0.451 174 I N 0.624 121.278 120.570 0.140 0.000 2.185 174 I HA -0.358 3.812 4.170 0.000 0.000 0.246 174 I C 2.779 179.097 176.117 0.334 0.000 1.088 174 I CA 2.366 63.783 61.300 0.195 0.000 1.347 174 I CB -0.997 37.081 38.000 0.130 0.000 1.041 174 I HN 0.682 nan 8.210 nan 0.000 0.415 175 Q N 0.299 120.249 119.800 0.250 0.000 2.297 175 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 175 Q C 2.145 178.321 176.000 0.293 0.000 0.981 175 Q CA 1.666 57.618 55.803 0.249 0.000 0.876 175 Q CB -0.340 28.516 28.738 0.196 0.000 0.921 175 Q HN 0.527 nan 8.270 nan 0.000 0.446 176 Y N 0.128 120.504 120.300 0.126 0.000 2.269 176 Y HA 0.047 4.597 4.550 0.000 0.000 0.294 176 Y C 1.678 177.626 175.900 0.080 0.000 1.120 176 Y CA 0.833 58.989 58.100 0.093 0.000 1.159 176 Y CB -0.128 38.379 38.460 0.077 0.000 1.024 176 Y HN 0.107 nan 8.280 nan 0.000 0.532 177 L N -0.625 120.677 121.223 0.132 0.000 2.043 177 L HA -0.335 4.005 4.340 0.000 0.000 0.212 177 L C 2.331 179.105 176.870 -0.161 0.000 1.075 177 L CA 1.742 56.552 54.840 -0.050 0.000 0.752 177 L CB -0.569 41.435 42.059 -0.091 0.000 0.891 177 L HN 0.384 nan 8.230 nan 0.000 0.432 178 H N -1.501 117.572 119.070 0.006 0.000 2.482 178 H HA 0.028 4.584 4.556 0.000 0.000 0.286 178 H C 2.317 177.629 175.328 -0.028 0.000 1.017 178 H CA 1.246 57.293 56.048 -0.002 0.000 1.322 178 H CB 0.211 29.988 29.762 0.024 0.000 1.426 178 H HN 0.397 nan 8.280 nan 0.000 0.546 179 S N 1.135 116.869 115.700 0.057 0.000 2.607 179 S HA 0.026 4.496 4.470 0.000 0.000 0.224 179 S C 1.110 175.644 174.600 -0.110 0.000 0.969 179 S CA -0.038 58.155 58.200 -0.011 0.000 0.927 179 S CB -0.946 62.256 63.200 0.002 0.000 0.772 179 S HN 0.418 nan 8.310 nan 0.000 0.533 180 I N -1.817 118.659 120.570 -0.157 0.000 2.862 180 I HA 0.465 4.635 4.170 0.000 0.000 0.285 180 I C -1.079 174.979 176.117 -0.099 0.000 1.339 180 I CA -1.010 60.193 61.300 -0.161 0.000 1.002 180 I CB -0.440 37.403 38.000 -0.262 0.000 1.618 180 I HN -0.246 nan 8.210 nan 0.000 0.593 181 N N 4.426 123.094 118.700 -0.055 0.000 2.754 181 N HA -0.097 4.643 4.740 0.000 0.000 0.277 181 N C -0.834 174.635 175.510 -0.068 0.000 1.204 181 N CA 0.950 53.976 53.050 -0.040 0.000 0.982 181 N CB -0.507 37.970 38.487 -0.017 0.000 1.143 181 N HN 0.637 nan 8.380 nan 0.000 0.578 182 I N 0.521 121.018 120.570 -0.122 0.000 2.439 182 I HA 0.385 4.555 4.170 0.000 0.000 0.285 182 I C -0.064 175.900 176.117 -0.256 0.000 1.021 182 I CA -1.011 60.210 61.300 -0.131 0.000 1.091 182 I CB 1.571 39.530 38.000 -0.069 0.000 1.242 182 I HN 0.226 nan 8.210 nan 0.000 0.439 183 A N 4.565 127.274 122.820 -0.185 0.000 2.328 183 A HA 0.241 4.561 4.320 0.000 0.000 0.284 183 A C 0.702 178.215 177.584 -0.120 0.000 1.160 183 A CA -0.134 51.796 52.037 -0.179 0.000 0.818 183 A CB 0.086 19.046 19.000 -0.065 0.000 1.087 183 A HN 0.935 nan 8.150 nan 0.000 0.504 184 H N 1.966 120.899 119.070 -0.228 0.000 2.372 184 H HA 0.007 4.563 4.556 0.000 0.000 0.301 184 H C 0.753 175.982 175.328 -0.165 0.000 1.065 184 H CA 1.249 57.128 56.048 -0.280 0.000 1.364 184 H CB 0.022 29.582 29.762 -0.336 0.000 1.406 184 H HN 0.776 nan 8.280 nan 0.000 0.521 185 R N -0.238 120.369 120.500 0.178 0.000 3.963 185 R HA -0.198 4.142 4.340 0.000 0.000 0.394 185 R C -0.796 175.579 176.300 0.124 0.000 1.131 185 R CA 1.177 57.362 56.100 0.141 0.000 1.059 185 R CB -2.433 27.955 30.300 0.147 0.000 1.614 185 R HN 0.631 nan 8.270 nan 0.000 0.546 186 D N -0.522 119.952 120.400 0.124 0.000 3.937 186 D HA 0.097 4.737 4.640 0.000 0.000 0.250 186 D C -0.948 175.163 176.300 -0.315 0.000 1.434 186 D CA -0.155 53.801 54.000 -0.072 0.000 0.834 186 D CB 0.557 41.285 40.800 -0.119 0.000 1.395 186 D HN -0.039 nan 8.370 nan 0.000 0.778 187 V N 2.837 122.479 119.914 -0.454 0.000 2.223 187 V HA 0.240 4.360 4.120 0.000 0.000 0.249 187 V C 0.992 176.896 176.094 -0.318 0.000 1.233 187 V CA 0.023 61.990 62.300 -0.555 0.000 1.131 187 V CB 0.015 31.571 31.823 -0.445 0.000 1.298 187 V HN 0.201 nan 8.190 nan 0.000 0.498 188 K N 4.522 124.762 120.400 -0.267 0.000 2.761 188 K HA 0.360 4.680 4.320 0.000 0.000 0.286 188 K C -1.473 174.974 176.600 -0.255 0.000 1.019 188 K CA -1.306 54.854 56.287 -0.212 0.000 1.070 188 K CB 0.104 32.505 32.500 -0.164 0.000 1.387 188 K HN 0.140 nan 8.250 nan 0.000 0.509 189 P HA 0.024 nan 4.420 nan 0.000 0.214 189 P C 0.255 177.414 177.300 -0.236 0.000 1.152 189 P CA 0.910 63.775 63.100 -0.390 0.000 0.874 189 P CB 0.190 31.508 31.700 -0.638 0.000 0.782 190 E N -0.038 120.072 120.200 -0.151 0.000 2.401 190 E HA -0.190 4.160 4.350 0.000 0.000 0.204 190 E C 0.829 177.394 176.600 -0.058 0.000 1.036 190 E CA 1.139 57.494 56.400 -0.075 0.000 0.856 190 E CB -1.160 28.515 29.700 -0.043 0.000 0.770 190 E HN 0.469 nan 8.360 nan 0.000 0.527 191 N N -0.313 118.334 118.700 -0.088 0.000 2.230 191 N HA 0.153 4.893 4.740 0.000 0.000 0.202 191 N C -0.786 174.685 175.510 -0.066 0.000 1.119 191 N CA -0.197 52.824 53.050 -0.048 0.000 0.851 191 N CB 0.551 39.010 38.487 -0.046 0.000 0.990 191 N HN 0.012 nan 8.380 nan 0.000 0.497 192 L N 1.876 123.034 121.223 -0.109 0.000 2.325 192 L HA 0.549 4.889 4.340 0.000 0.000 0.281 192 L C -0.671 176.140 176.870 -0.098 0.000 1.004 192 L CA -0.328 54.441 54.840 -0.120 0.000 0.823 192 L CB 1.527 43.481 42.059 -0.174 0.000 1.236 192 L HN -0.122 nan 8.230 nan 0.000 0.415 193 L N 1.717 122.879 121.223 -0.101 0.000 2.409 193 L HA 0.553 4.893 4.340 0.000 0.000 0.255 193 L C -1.357 175.421 176.870 -0.154 0.000 1.027 193 L CA -0.959 53.846 54.840 -0.059 0.000 0.834 193 L CB 2.081 44.148 42.059 0.013 0.000 1.426 193 L HN 0.278 nan 8.230 nan 0.000 0.411 194 Y N -0.239 120.080 120.300 0.032 0.000 2.361 194 Y HA 0.180 4.730 4.550 0.000 0.000 0.332 194 Y C 1.616 177.533 175.900 0.029 0.000 1.101 194 Y CA 0.021 58.141 58.100 0.033 0.000 1.137 194 Y CB 2.056 40.533 38.460 0.028 0.000 1.207 194 Y HN 0.782 nan 8.280 nan 0.000 0.463 195 T N -1.213 113.454 114.554 0.188 0.000 2.620 195 T HA -0.184 4.166 4.350 0.000 0.000 0.267 195 T C 0.707 175.473 174.700 0.111 0.000 1.044 195 T CA 2.010 64.179 62.100 0.116 0.000 1.161 195 T CB -0.452 68.473 68.868 0.095 0.000 0.862 195 T HN 0.588 nan 8.240 nan 0.000 0.438 196 S N -0.223 115.558 115.700 0.135 0.000 3.642 196 S HA 0.673 5.143 4.470 0.000 0.000 0.312 196 S C 0.427 175.058 174.600 0.052 0.000 1.117 196 S CA -1.021 57.226 58.200 0.077 0.000 1.104 196 S CB 1.730 64.956 63.200 0.043 0.000 1.397 196 S HN 0.140 nan 8.310 nan 0.000 0.756 197 K N 0.103 120.508 120.400 0.009 0.000 2.329 197 K HA 0.360 4.680 4.320 0.000 0.000 0.198 197 K C 0.018 176.584 176.600 -0.057 0.000 1.085 197 K CA -0.045 56.223 56.287 -0.032 0.000 0.961 197 K CB -0.008 32.482 32.500 -0.016 0.000 0.971 197 K HN 0.332 nan 8.250 nan 0.000 0.502 198 R N 2.455 122.937 120.500 -0.029 0.000 2.474 198 R HA -0.076 4.264 4.340 0.000 0.000 0.290 198 R C -1.890 174.377 176.300 -0.054 0.000 0.918 198 R CA -0.358 55.724 56.100 -0.030 0.000 1.130 198 R CB -0.197 30.097 30.300 -0.010 0.000 0.881 198 R HN 0.169 nan 8.270 nan 0.000 0.416 199 P HA -0.200 nan 4.420 nan 0.000 0.216 199 P C 0.128 177.382 177.300 -0.076 0.000 1.150 199 P CA 1.550 64.598 63.100 -0.088 0.000 0.843 199 P CB -0.020 31.649 31.700 -0.053 0.000 0.787 200 N N 0.205 118.890 118.700 -0.025 0.000 2.575 200 N HA 0.079 4.819 4.740 0.000 0.000 0.192 200 N C 0.686 176.230 175.510 0.056 0.000 1.200 200 N CA 0.169 53.227 53.050 0.014 0.000 0.897 200 N CB -1.216 37.280 38.487 0.015 0.000 0.990 200 N HN 0.161 nan 8.380 nan 0.000 0.449 201 A N 0.361 123.209 122.820 0.047 0.000 2.547 201 A HA 0.215 4.535 4.320 0.000 0.000 0.233 201 A C 0.107 177.916 177.584 0.375 0.000 1.067 201 A CA -0.031 52.116 52.037 0.184 0.000 0.763 201 A CB -0.098 19.014 19.000 0.186 0.000 1.007 201 A HN 0.186 nan 8.150 nan 0.000 0.506 202 I N 0.797 121.542 120.570 0.292 0.000 2.428 202 I HA 0.349 4.519 4.170 0.000 0.000 0.296 202 I C -0.022 176.058 176.117 -0.061 0.000 0.985 202 I CA -0.534 60.868 61.300 0.171 0.000 1.260 202 I CB 1.366 39.372 38.000 0.010 0.000 1.389 202 I HN 0.575 nan 8.210 nan 0.000 0.484 203 L N 7.476 128.514 121.223 -0.309 0.000 2.275 203 L HA 0.523 4.863 4.340 0.000 0.000 0.288 203 L C -0.652 176.154 176.870 -0.105 0.000 1.046 203 L CA 0.146 54.615 54.840 -0.618 0.000 0.805 203 L CB 0.185 41.743 42.059 -0.836 0.000 1.193 203 L HN 0.535 nan 8.230 nan 0.000 0.426 204 K N 4.680 125.015 120.400 -0.108 0.000 2.395 204 K HA 0.650 4.970 4.320 0.000 0.000 0.247 204 K C -1.526 175.073 176.600 -0.001 0.000 0.973 204 K CA -0.905 55.386 56.287 0.007 0.000 0.828 204 K CB 2.282 34.784 32.500 0.005 0.000 1.272 204 K HN 0.539 nan 8.250 nan 0.000 0.439 205 L N 0.378 121.634 121.223 0.054 0.000 2.325 205 L HA 0.563 4.903 4.340 0.000 0.000 0.278 205 L C -0.227 176.731 176.870 0.147 0.000 1.023 205 L CA 0.346 55.217 54.840 0.051 0.000 0.811 205 L CB 1.671 43.739 42.059 0.015 0.000 1.249 205 L HN 0.875 nan 8.230 nan 0.000 0.431 206 T N -0.147 114.493 114.554 0.144 0.000 2.708 206 T HA 0.445 4.795 4.350 0.000 0.000 0.256 206 T C -0.403 174.433 174.700 0.226 0.000 0.946 206 T CA -0.315 61.912 62.100 0.211 0.000 1.039 206 T CB 0.098 69.067 68.868 0.169 0.000 1.557 206 T HN 0.836 nan 8.240 nan 0.000 0.576 207 D N -0.103 120.440 120.400 0.237 0.000 4.184 207 D HA -0.178 4.462 4.640 0.000 0.000 0.219 207 D C -0.789 175.555 176.300 0.074 0.000 0.988 207 D CA 0.368 54.493 54.000 0.209 0.000 1.191 207 D CB -0.701 40.179 40.800 0.134 0.000 0.768 207 D HN 0.519 nan 8.370 nan 0.000 0.400 208 F N 1.420 121.308 119.950 -0.103 0.000 2.653 208 F HA 0.342 4.869 4.527 0.000 0.000 0.304 208 F C 2.320 178.110 175.800 -0.017 0.000 1.092 208 F CA 0.210 58.093 58.000 -0.197 0.000 1.279 208 F CB 0.464 39.347 39.000 -0.195 0.000 1.044 208 F HN 0.461 nan 8.300 nan 0.000 0.564 209 G N -0.869 108.081 108.800 0.251 0.000 2.564 209 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 209 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 209 G C 1.179 176.138 174.900 0.099 0.000 1.124 209 G CA 1.001 46.238 45.100 0.228 0.000 0.764 209 G HN 0.423 nan 8.290 nan 0.000 0.550 210 F N -0.293 119.624 119.950 -0.055 0.000 2.876 210 F HA 0.482 5.009 4.527 0.000 0.000 0.344 210 F C 1.709 177.449 175.800 -0.099 0.000 1.029 210 F CA -0.433 57.533 58.000 -0.056 0.000 1.154 210 F CB 0.392 39.373 39.000 -0.031 0.000 1.040 210 F HN 0.148 nan 8.300 nan 0.000 0.576 211 A N 2.202 124.995 122.820 -0.046 0.000 2.609 211 A HA 0.178 4.498 4.320 0.000 0.000 0.232 211 A C 0.203 177.766 177.584 -0.035 0.000 1.041 211 A CA 0.682 52.643 52.037 -0.128 0.000 0.753 211 A CB 0.030 18.927 19.000 -0.173 0.000 0.966 211 A HN 0.368 nan 8.150 nan 0.000 0.510 212 K N 1.402 121.776 120.400 -0.043 0.000 2.508 212 K HA 0.350 4.670 4.320 0.000 0.000 0.260 212 K C -0.728 175.848 176.600 -0.040 0.000 0.949 212 K CA -0.616 55.649 56.287 -0.038 0.000 0.834 212 K CB 1.340 33.809 32.500 -0.052 0.000 1.365 212 K HN 0.804 nan 8.250 nan 0.000 0.437 213 E N 0.931 121.112 120.200 -0.032 0.000 2.366 213 E HA 0.041 4.391 4.350 0.000 0.000 0.266 213 E C -0.225 176.347 176.600 -0.046 0.000 1.051 213 E CA 0.032 56.412 56.400 -0.034 0.000 0.884 213 E CB 1.133 30.820 29.700 -0.022 0.000 1.006 213 E HN 0.636 nan 8.360 nan 0.000 0.417 214 T N -0.886 113.642 114.554 -0.042 0.000 3.256 214 T HA 0.249 4.599 4.350 0.000 0.000 0.249 214 T C -0.135 174.549 174.700 -0.028 0.000 0.975 214 T CA -0.617 61.458 62.100 -0.042 0.000 1.011 214 T CB -0.320 68.533 68.868 -0.026 0.000 1.127 214 T HN 0.481 nan 8.240 nan 0.000 0.543 241 D N 2.387 122.576 120.400 -0.352 0.000 2.280 241 D HA -0.167 4.473 4.640 0.000 0.000 0.206 241 D C 1.213 177.540 176.300 0.045 0.000 0.988 241 D CA 1.786 55.639 54.000 -0.244 0.000 0.886 241 D CB 0.275 40.956 40.800 -0.198 0.000 0.914 241 D HN 0.642 nan 8.370 nan 0.000 0.473 242 K N 0.438 120.921 120.400 0.138 0.000 2.186 242 K HA -0.031 4.289 4.320 0.000 0.000 0.202 242 K C 2.342 179.083 176.600 0.236 0.000 1.052 242 K CA 0.641 57.098 56.287 0.284 0.000 0.965 242 K CB 0.069 32.790 32.500 0.367 0.000 0.746 242 K HN 0.052 nan 8.250 nan 0.000 0.457 243 S N 0.977 116.789 115.700 0.187 0.000 2.419 243 S HA -0.202 4.268 4.470 0.000 0.000 0.235 243 S C 2.074 176.777 174.600 0.173 0.000 1.019 243 S CA 1.128 59.416 58.200 0.146 0.000 0.982 243 S CB -0.932 62.353 63.200 0.142 0.000 0.789 243 S HN 0.428 nan 8.310 nan 0.000 0.490 244 C N 1.662 121.078 119.300 0.193 0.000 2.514 244 C HA 0.114 4.574 4.460 0.000 0.000 0.289 244 C C 1.169 176.250 174.990 0.151 0.000 1.458 244 C CA 0.386 59.510 59.018 0.177 0.000 1.669 244 C CB -2.003 25.829 27.740 0.153 0.000 1.613 244 C HN 0.490 nan 8.230 nan 0.000 0.594 245 D N -0.441 120.042 120.400 0.139 0.000 2.766 245 D HA 0.065 4.705 4.640 0.000 0.000 0.284 245 D C 2.068 178.359 176.300 -0.016 0.000 1.050 245 D CA 0.485 54.525 54.000 0.068 0.000 0.945 245 D CB -0.342 40.560 40.800 0.171 0.000 1.272 245 D HN 0.234 nan 8.370 nan 0.000 0.482 246 M N 0.541 120.130 119.600 -0.020 0.000 2.108 246 M HA -0.179 4.301 4.480 0.000 0.000 0.257 246 M C 1.989 178.275 176.300 -0.024 0.000 1.071 246 M CA 1.189 56.449 55.300 -0.067 0.000 1.093 246 M CB -1.356 31.238 32.600 -0.010 0.000 1.345 246 M HN 0.334 nan 8.290 nan 0.000 0.403 247 W N 0.566 121.815 121.300 -0.086 0.000 2.355 247 W HA -0.189 4.471 4.660 0.000 0.000 0.309 247 W C 1.956 178.405 176.519 -0.117 0.000 1.206 247 W CA 1.809 59.098 57.345 -0.093 0.000 1.284 247 W CB -0.289 29.120 29.460 -0.084 0.000 1.145 247 W HN 0.226 nan 8.180 nan 0.000 0.502 248 S N 1.270 116.876 115.700 -0.157 0.000 2.402 248 S HA -0.198 4.272 4.470 0.000 0.000 0.229 248 S C 1.680 176.099 174.600 -0.300 0.000 1.021 248 S CA 1.183 59.225 58.200 -0.262 0.000 0.974 248 S CB -0.672 62.445 63.200 -0.137 0.000 0.800 248 S HN 0.251 nan 8.310 nan 0.000 0.484 249 L N 1.543 122.605 121.223 -0.270 0.000 2.349 249 L HA -0.032 4.308 4.340 0.000 0.000 0.220 249 L C 1.972 178.685 176.870 -0.263 0.000 1.130 249 L CA 1.238 55.902 54.840 -0.294 0.000 0.791 249 L CB -0.475 41.334 42.059 -0.417 0.000 0.918 249 L HN 0.362 nan 8.230 nan 0.000 0.444 250 G N -2.291 106.305 108.800 -0.341 0.000 2.510 250 G HA2 -0.049 3.911 3.960 0.000 0.000 0.212 250 G HA3 -0.049 3.911 3.960 0.000 0.000 0.212 250 G C 1.314 176.026 174.900 -0.314 0.000 1.151 250 G CA 0.546 45.452 45.100 -0.324 0.000 0.817 250 G HN 0.216 nan 8.290 nan 0.000 0.534 251 V N 1.115 120.773 119.914 -0.428 0.000 2.913 251 V HA 0.050 4.170 4.120 0.000 0.000 0.260 251 V C 2.298 178.356 176.094 -0.060 0.000 1.098 251 V CA 0.961 63.096 62.300 -0.274 0.000 1.121 251 V CB -0.240 31.392 31.823 -0.319 0.000 0.714 251 V HN 0.359 nan 8.190 nan 0.000 0.487 252 I N -1.111 119.414 120.570 -0.075 0.000 3.860 252 I HA 0.041 4.211 4.170 0.000 0.000 0.319 252 I C 2.002 178.183 176.117 0.107 0.000 1.279 252 I CA 0.587 61.896 61.300 0.014 0.000 1.220 252 I CB 0.224 38.174 38.000 -0.083 0.000 1.027 252 I HN 0.306 nan 8.210 nan 0.000 0.428 253 M N -0.498 119.164 119.600 0.105 0.000 2.429 253 M HA -0.134 4.346 4.480 0.000 0.000 0.265 253 M C 2.298 178.732 176.300 0.223 0.000 1.120 253 M CA 1.462 56.887 55.300 0.208 0.000 1.173 253 M CB 0.029 32.768 32.600 0.231 0.000 1.343 253 M HN 0.166 nan 8.290 nan 0.000 0.464 254 Y N 1.612 121.928 120.300 0.026 0.000 2.070 254 Y HA -0.247 4.303 4.550 0.000 0.000 0.279 254 Y C 1.946 177.863 175.900 0.028 0.000 1.134 254 Y CA 2.251 60.371 58.100 0.033 0.000 1.113 254 Y CB -0.572 37.759 38.460 -0.216 0.000 0.981 254 Y HN 0.161 nan 8.280 nan 0.000 0.487 255 I N 0.146 120.922 120.570 0.343 0.000 2.185 255 I HA -0.363 3.807 4.170 0.000 0.000 0.246 255 I C 2.543 178.718 176.117 0.097 0.000 1.088 255 I CA 1.742 63.172 61.300 0.217 0.000 1.347 255 I CB -0.504 37.698 38.000 0.336 0.000 1.041 255 I HN 0.390 nan 8.210 nan 0.000 0.415 256 L N -0.030 121.321 121.223 0.213 0.000 2.341 256 L HA -0.084 4.256 4.340 0.000 0.000 0.214 256 L C 2.276 179.323 176.870 0.294 0.000 1.115 256 L CA 0.792 55.784 54.840 0.252 0.000 0.820 256 L CB 0.223 42.497 42.059 0.359 0.000 0.944 256 L HN 0.277 nan 8.230 nan 0.000 0.452 257 L N -1.128 120.177 121.223 0.135 0.000 2.202 257 L HA -0.142 4.198 4.340 0.000 0.000 0.205 257 L C 2.624 179.321 176.870 -0.289 0.000 1.083 257 L CA 0.847 55.682 54.840 -0.007 0.000 0.790 257 L CB 0.223 42.225 42.059 -0.095 0.000 0.942 257 L HN 0.525 nan 8.230 nan 0.000 0.452 258 C N -2.139 116.878 119.300 -0.472 0.000 2.810 258 C HA 0.534 4.994 4.460 0.000 0.000 0.283 258 C C 1.759 176.605 174.990 -0.240 0.000 1.408 258 C CA 0.546 59.191 59.018 -0.621 0.000 1.727 258 C CB 0.166 27.314 27.740 -0.987 0.000 2.089 258 C HN 0.555 nan 8.230 nan 0.000 0.608 259 G N -0.805 107.874 108.800 -0.202 0.000 3.272 259 G HA2 0.145 4.105 3.960 0.000 0.000 0.219 259 G HA3 0.145 4.105 3.960 0.000 0.000 0.219 259 G C -0.245 174.739 174.900 0.141 0.000 0.952 259 G CA 0.299 45.391 45.100 -0.014 0.000 0.833 259 G HN 1.109 nan 8.290 nan 0.000 0.608 260 Y N -0.866 119.481 120.300 0.078 0.000 2.638 260 Y HA 0.869 5.419 4.550 0.000 0.000 0.339 260 Y C -2.850 173.194 175.900 0.240 0.000 1.084 260 Y CA -3.638 54.562 58.100 0.167 0.000 1.068 260 Y CB 0.848 39.458 38.460 0.250 0.000 1.294 260 Y HN -0.019 nan 8.280 nan 0.000 0.480 261 P HA 0.147 nan 4.420 nan 0.000 0.276 261 P C -2.209 174.933 177.300 -0.263 0.000 1.243 261 P CA -1.692 61.456 63.100 0.080 0.000 0.768 261 P CB 1.449 33.239 31.700 0.150 0.000 0.856 262 P HA -0.101 nan 4.420 nan 0.000 0.227 262 P C -0.281 176.485 177.300 -0.891 0.000 1.145 262 P CA 1.328 63.603 63.100 -1.375 0.000 0.769 262 P CB -0.063 30.718 31.700 -1.532 0.000 0.769 263 F N -2.101 117.601 119.950 -0.413 0.000 2.588 263 F HA 0.516 5.043 4.527 0.000 0.000 0.314 263 F C 0.391 176.187 175.800 -0.008 0.000 1.069 263 F CA -1.102 56.784 58.000 -0.191 0.000 0.931 263 F CB 1.338 40.298 39.000 -0.067 0.000 1.260 263 F HN -0.249 nan 8.300 nan 0.000 0.465 264 Y N -0.684 119.738 120.300 0.204 0.000 2.669 264 Y HA 0.591 5.141 4.550 0.000 0.000 0.335 264 Y C 0.142 176.104 175.900 0.104 0.000 1.116 264 Y CA -0.851 57.323 58.100 0.123 0.000 1.081 264 Y CB 2.615 41.120 38.460 0.076 0.000 1.297 264 Y HN 0.651 nan 8.280 nan 0.000 0.484 265 S N -0.138 115.681 115.700 0.197 0.000 3.359 265 S HA 0.655 5.125 4.470 0.000 0.000 0.323 265 S C -1.507 173.104 174.600 0.018 0.000 1.143 265 S CA -0.408 57.850 58.200 0.096 0.000 0.989 265 S CB 1.736 64.982 63.200 0.078 0.000 1.375 265 S HN 0.856 nan 8.310 nan 0.000 0.728 276 K N 1.295 121.718 120.400 0.038 0.000 2.444 276 K HA -0.128 4.192 4.320 0.000 0.000 0.200 276 K C 0.864 177.458 176.600 -0.010 0.000 1.045 276 K CA 2.238 58.522 56.287 -0.005 0.000 0.934 276 K CB -0.079 32.415 32.500 -0.010 0.000 0.756 276 K HN 0.702 nan 8.250 nan 0.000 0.477 277 T N -2.167 112.406 114.554 0.032 0.000 3.044 277 T HA 0.094 4.444 4.350 0.000 0.000 0.237 277 T C 1.712 176.464 174.700 0.086 0.000 1.001 277 T CA -0.157 61.965 62.100 0.036 0.000 1.160 277 T CB -0.246 68.644 68.868 0.036 0.000 0.889 277 T HN 0.196 nan 8.240 nan 0.000 0.442 278 R N 1.135 121.723 120.500 0.147 0.000 2.332 278 R HA 0.050 4.390 4.340 0.000 0.000 0.239 278 R C 2.099 178.647 176.300 0.414 0.000 1.160 278 R CA 1.119 57.355 56.100 0.227 0.000 1.020 278 R CB -0.809 29.630 30.300 0.232 0.000 0.859 278 R HN 0.530 nan 8.270 nan 0.000 0.478 279 I N -0.066 120.670 120.570 0.277 0.000 2.480 279 I HA -0.163 4.007 4.170 0.000 0.000 0.251 279 I C 1.951 178.083 176.117 0.025 0.000 1.124 279 I CA 0.975 62.300 61.300 0.042 0.000 1.444 279 I CB -0.253 37.468 38.000 -0.465 0.000 1.098 279 I HN 0.102 nan 8.210 nan 0.000 0.428 280 R N 0.819 121.311 120.500 -0.013 0.000 2.115 280 R HA -0.038 4.302 4.340 0.000 0.000 0.230 280 R C 1.988 178.297 176.300 0.015 0.000 1.111 280 R CA 1.132 57.200 56.100 -0.053 0.000 0.976 280 R CB -0.215 30.055 30.300 -0.051 0.000 0.870 280 R HN 0.286 nan 8.270 nan 0.000 0.445 281 M N -0.238 119.415 119.600 0.088 0.000 2.595 281 M HA 0.180 4.660 4.480 0.000 0.000 0.248 281 M C 0.893 177.281 176.300 0.147 0.000 1.119 281 M CA 0.768 56.124 55.300 0.093 0.000 1.079 281 M CB -0.076 32.576 32.600 0.087 0.000 1.472 281 M HN 0.444 nan 8.290 nan 0.000 0.501 282 G N 2.051 111.004 108.800 0.255 0.000 2.246 282 G HA2 -0.241 3.719 3.960 0.000 0.000 0.273 282 G HA3 -0.241 3.719 3.960 0.000 0.000 0.273 282 G C -0.082 175.055 174.900 0.396 0.000 1.055 282 G CA -0.044 45.299 45.100 0.405 0.000 0.851 282 G HN 0.577 nan 8.290 nan 0.000 0.500 283 Q N -0.223 119.789 119.800 0.353 0.000 2.490 283 Q HA 0.515 4.855 4.340 0.000 0.000 0.226 283 Q C -0.120 175.848 176.000 -0.053 0.000 1.132 283 Q CA -0.423 55.455 55.803 0.125 0.000 0.928 283 Q CB 0.351 29.154 28.738 0.108 0.000 1.299 283 Q HN 0.745 nan 8.270 nan 0.000 0.528 284 Y N -0.942 119.163 120.300 -0.325 0.000 2.615 284 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 284 Y C -0.864 174.865 175.900 -0.284 0.000 1.089 284 Y CA -1.685 56.108 58.100 -0.513 0.000 1.049 284 Y CB 1.181 39.149 38.460 -0.821 0.000 1.296 284 Y HN 0.195 nan 8.280 nan 0.000 0.470 285 E N 0.637 120.713 120.200 -0.206 0.000 2.277 285 E HA 0.474 4.824 4.350 0.000 0.000 0.266 285 E C -1.839 174.635 176.600 -0.210 0.000 0.901 285 E CA -0.863 55.450 56.400 -0.146 0.000 0.782 285 E CB 2.038 31.701 29.700 -0.061 0.000 1.228 285 E HN 0.511 nan 8.360 nan 0.000 0.424 286 F N 2.589 122.340 119.950 -0.331 0.000 2.560 286 F HA 0.229 4.756 4.527 0.000 0.000 0.338 286 F C -1.882 173.743 175.800 -0.291 0.000 1.201 286 F CA -2.135 55.474 58.000 -0.652 0.000 1.291 286 F CB 0.078 38.743 39.000 -0.558 0.000 1.627 286 F HN 0.143 nan 8.300 nan 0.000 0.588 287 P HA -0.003 nan 4.420 nan 0.000 0.269 287 P C -0.392 177.111 177.300 0.338 0.000 1.215 287 P CA 0.006 63.228 63.100 0.203 0.000 0.780 287 P CB 0.995 32.831 31.700 0.227 0.000 0.898 288 N N 2.111 120.938 118.700 0.211 0.000 2.477 288 N HA 0.273 5.013 4.740 0.000 0.000 0.284 288 N C -1.328 174.251 175.510 0.114 0.000 1.182 288 N CA -1.370 51.783 53.050 0.172 0.000 0.949 288 N CB 0.512 39.069 38.487 0.118 0.000 1.204 288 N HN 0.391 nan 8.380 nan 0.000 0.526 289 P HA 0.151 nan 4.420 nan 0.000 0.245 289 P C 0.322 177.622 177.300 -0.000 0.000 1.199 289 P CA 0.604 63.742 63.100 0.063 0.000 0.807 289 P CB 0.574 32.319 31.700 0.076 0.000 1.002 290 E N -0.296 119.778 120.200 -0.211 0.000 2.171 290 E HA -0.183 4.167 4.350 0.000 0.000 0.197 290 E C 1.348 177.720 176.600 -0.380 0.000 0.997 290 E CA 1.467 57.485 56.400 -0.636 0.000 0.810 290 E CB -0.607 28.501 29.700 -0.988 0.000 0.738 290 E HN 0.417 nan 8.360 nan 0.000 0.467 291 W N 0.273 121.526 121.300 -0.078 0.000 2.737 291 W HA 0.028 4.688 4.660 0.000 0.000 0.262 291 W C 2.471 178.994 176.519 0.006 0.000 1.282 291 W CA 0.782 58.120 57.345 -0.011 0.000 1.386 291 W CB 0.026 29.528 29.460 0.070 0.000 1.099 291 W HN 0.056 nan 8.180 nan 0.000 0.621 292 S N -0.340 115.474 115.700 0.189 0.000 2.419 292 S HA -0.179 4.291 4.470 0.000 0.000 0.233 292 S C 1.526 176.166 174.600 0.067 0.000 1.016 292 S CA 1.209 59.476 58.200 0.111 0.000 0.974 292 S CB -0.246 63.004 63.200 0.084 0.000 0.786 292 S HN 0.138 nan 8.310 nan 0.000 0.492 293 E N 1.092 121.321 120.200 0.048 0.000 2.442 293 E HA 0.192 4.542 4.350 0.000 0.000 0.195 293 E C 0.301 176.897 176.600 -0.006 0.000 1.030 293 E CA 0.002 56.414 56.400 0.021 0.000 0.869 293 E CB 0.221 29.941 29.700 0.033 0.000 0.857 293 E HN 0.486 nan 8.360 nan 0.000 0.505 294 V N 1.258 121.170 119.914 -0.002 0.000 2.834 294 V HA 0.100 4.220 4.120 0.000 0.000 0.301 294 V C 0.903 176.993 176.094 -0.006 0.000 1.066 294 V CA -0.604 61.683 62.300 -0.021 0.000 1.052 294 V CB 1.404 33.249 31.823 0.037 0.000 1.021 294 V HN -0.041 nan 8.190 nan 0.000 0.480 295 S N 1.704 117.375 115.700 -0.049 0.000 2.559 295 S HA -0.034 4.436 4.470 0.000 0.000 0.282 295 S C 1.212 175.771 174.600 -0.069 0.000 1.336 295 S CA -0.121 58.043 58.200 -0.060 0.000 1.037 295 S CB 0.354 63.497 63.200 -0.096 0.000 0.853 295 S HN 0.877 nan 8.310 nan 0.000 0.523 296 E N 1.176 121.332 120.200 -0.072 0.000 2.358 296 E HA -0.083 4.267 4.350 0.000 0.000 0.195 296 E C 1.813 178.343 176.600 -0.117 0.000 1.010 296 E CA 0.566 56.901 56.400 -0.110 0.000 0.856 296 E CB -0.002 29.646 29.700 -0.087 0.000 0.795 296 E HN 0.800 nan 8.360 nan 0.000 0.504 297 E N 0.037 120.185 120.200 -0.086 0.000 2.001 297 E HA -0.126 4.224 4.350 0.000 0.000 0.193 297 E C 1.890 178.418 176.600 -0.121 0.000 0.994 297 E CA 1.471 57.836 56.400 -0.060 0.000 0.815 297 E CB 0.046 29.733 29.700 -0.021 0.000 0.770 297 E HN 0.018 nan 8.360 nan 0.000 0.453 298 V N 1.541 121.299 119.914 -0.259 0.000 2.909 298 V HA -0.258 3.862 4.120 0.000 0.000 0.265 298 V C 1.964 177.965 176.094 -0.156 0.000 1.128 298 V CA 1.931 63.964 62.300 -0.446 0.000 1.149 298 V CB -0.617 30.784 31.823 -0.703 0.000 0.725 298 V HN 0.268 nan 8.190 nan 0.000 0.511 299 K N -1.555 118.772 120.400 -0.123 0.000 2.284 299 K HA 0.107 4.427 4.320 0.000 0.000 0.198 299 K C 2.044 178.556 176.600 -0.146 0.000 1.048 299 K CA 0.466 56.627 56.287 -0.210 0.000 0.987 299 K CB -0.079 31.927 32.500 -0.824 0.000 0.800 299 K HN 0.261 nan 8.250 nan 0.000 0.486 300 M N 0.832 120.363 119.600 -0.114 0.000 2.123 300 M HA -0.051 4.429 4.480 0.000 0.000 0.263 300 M C 2.137 178.469 176.300 0.053 0.000 1.069 300 M CA 1.075 56.360 55.300 -0.025 0.000 1.133 300 M CB -0.935 31.657 32.600 -0.013 0.000 1.356 300 M HN 0.091 nan 8.290 nan 0.000 0.415 301 L N 1.071 122.304 121.223 0.018 0.000 1.957 301 L HA -0.246 4.094 4.340 0.000 0.000 0.228 301 L C 2.274 179.183 176.870 0.065 0.000 1.086 301 L CA 2.022 56.851 54.840 -0.019 0.000 0.796 301 L CB -1.081 40.820 42.059 -0.264 0.000 0.900 301 L HN 0.280 nan 8.230 nan 0.000 0.439 302 I N -0.792 119.828 120.570 0.083 0.000 2.147 302 I HA -0.435 3.735 4.170 0.000 0.000 0.245 302 I C 2.721 178.945 176.117 0.178 0.000 1.059 302 I CA 2.050 63.432 61.300 0.136 0.000 1.320 302 I CB -0.530 37.615 38.000 0.243 0.000 1.021 302 I HN 0.412 nan 8.210 nan 0.000 0.415 303 R N 0.695 121.382 120.500 0.312 0.000 2.189 303 R HA -0.104 4.236 4.340 0.000 0.000 0.218 303 R C 1.807 178.253 176.300 0.245 0.000 1.074 303 R CA 1.119 57.451 56.100 0.386 0.000 0.991 303 R CB -0.197 30.284 30.300 0.302 0.000 0.883 303 R HN 0.472 nan 8.270 nan 0.000 0.457 304 N N -0.441 118.357 118.700 0.164 0.000 2.373 304 N HA 0.033 4.773 4.740 0.000 0.000 0.181 304 N C 1.006 176.593 175.510 0.128 0.000 1.082 304 N CA -0.036 53.096 53.050 0.138 0.000 0.885 304 N CB 0.349 38.910 38.487 0.123 0.000 0.977 304 N HN 0.176 nan 8.380 nan 0.000 0.462 305 L N 0.358 121.639 121.223 0.097 0.000 2.567 305 L HA 0.160 4.500 4.340 0.000 0.000 0.225 305 L C 1.173 178.083 176.870 0.066 0.000 1.119 305 L CA 0.280 55.151 54.840 0.053 0.000 0.871 305 L CB 0.349 42.385 42.059 -0.040 0.000 1.036 305 L HN 0.174 nan 8.230 nan 0.000 0.459 306 L N -0.705 120.584 121.223 0.110 0.000 2.808 306 L HA 0.154 4.494 4.340 0.000 0.000 0.246 306 L C 0.436 177.619 176.870 0.521 0.000 1.153 306 L CA -0.277 54.655 54.840 0.154 0.000 0.956 306 L CB 0.200 42.144 42.059 -0.192 0.000 1.270 306 L HN 0.047 nan 8.230 nan 0.000 0.528 307 K N 0.939 121.557 120.400 0.363 0.000 2.591 307 K HA -0.062 4.258 4.320 0.000 0.000 0.280 307 K C 1.095 177.824 176.600 0.214 0.000 0.964 307 K CA 0.532 56.978 56.287 0.264 0.000 1.014 307 K CB 0.089 32.688 32.500 0.165 0.000 0.877 307 K HN 0.087 nan 8.250 nan 0.000 0.502 308 T N -2.055 112.542 114.554 0.072 0.000 3.214 308 T HA 0.141 4.491 4.350 0.000 0.000 0.264 308 T C -0.033 174.583 174.700 -0.140 0.000 1.012 308 T CA -0.470 61.559 62.100 -0.118 0.000 0.901 308 T CB 0.092 68.911 68.868 -0.081 0.000 1.070 308 T HN 0.406 nan 8.240 nan 0.000 0.561 309 E N 1.505 121.659 120.200 -0.076 0.000 2.218 309 E HA 0.464 4.814 4.350 0.000 0.000 0.263 309 E C -2.224 174.331 176.600 -0.074 0.000 0.879 309 E CA -2.694 53.650 56.400 -0.093 0.000 0.762 309 E CB 2.007 31.675 29.700 -0.053 0.000 1.166 309 E HN -0.092 nan 8.360 nan 0.000 0.415 310 P HA -0.200 nan 4.420 nan 0.000 0.208 310 P C 1.159 178.445 177.300 -0.024 0.000 1.180 310 P CA 1.968 65.016 63.100 -0.088 0.000 0.935 310 P CB -0.112 31.460 31.700 -0.213 0.000 0.785 311 T N -1.914 112.615 114.554 -0.043 0.000 3.070 311 T HA -0.227 4.123 4.350 0.000 0.000 0.270 311 T C 1.654 176.361 174.700 0.011 0.000 1.175 311 T CA 1.352 63.448 62.100 -0.006 0.000 1.073 311 T CB -0.537 68.319 68.868 -0.020 0.000 0.840 311 T HN 0.136 nan 8.240 nan 0.000 0.576 312 Q N -0.301 119.509 119.800 0.015 0.000 2.363 312 Q HA 0.317 4.657 4.340 0.000 0.000 0.192 312 Q C 0.582 176.613 176.000 0.052 0.000 0.994 312 Q CA -0.472 55.351 55.803 0.033 0.000 0.848 312 Q CB 0.304 29.064 28.738 0.036 0.000 0.987 312 Q HN 0.359 nan 8.270 nan 0.000 0.559 313 R N 1.223 121.764 120.500 0.069 0.000 2.976 313 R HA -0.208 4.132 4.340 0.000 0.000 0.207 313 R C -0.103 176.245 176.300 0.081 0.000 0.877 313 R CA 0.372 56.527 56.100 0.091 0.000 0.909 313 R CB 0.014 30.374 30.300 0.101 0.000 0.972 313 R HN 0.417 nan 8.270 nan 0.000 0.363 314 M N 3.291 122.948 119.600 0.095 0.000 2.248 314 M HA -0.002 4.478 4.480 0.000 0.000 0.345 314 M C 0.335 176.679 176.300 0.075 0.000 1.243 314 M CA 0.605 55.965 55.300 0.100 0.000 1.090 314 M CB 0.707 33.391 32.600 0.140 0.000 1.683 314 M HN 0.734 nan 8.290 nan 0.000 0.450 315 T N 2.660 117.254 114.554 0.065 0.000 2.869 315 T HA 0.147 4.497 4.350 0.000 0.000 0.295 315 T C 0.923 175.645 174.700 0.038 0.000 0.987 315 T CA -0.792 61.323 62.100 0.025 0.000 1.109 315 T CB 0.640 69.522 68.868 0.024 0.000 0.932 315 T HN 0.732 nan 8.240 nan 0.000 0.518 316 I N 3.536 124.072 120.570 -0.057 0.000 3.055 316 I HA -0.071 4.099 4.170 0.000 0.000 0.277 316 I C 2.017 178.192 176.117 0.097 0.000 1.306 316 I CA 1.597 62.883 61.300 -0.023 0.000 1.426 316 I CB -0.571 37.283 38.000 -0.243 0.000 1.081 316 I HN 0.925 nan 8.210 nan 0.000 0.502 317 T N -1.026 113.571 114.554 0.073 0.000 3.065 317 T HA 0.067 4.417 4.350 0.000 0.000 0.252 317 T C 1.540 176.302 174.700 0.102 0.000 1.099 317 T CA 0.930 63.085 62.100 0.091 0.000 1.063 317 T CB 0.029 68.934 68.868 0.062 0.000 0.948 317 T HN 0.540 nan 8.240 nan 0.000 0.506 318 E N 0.195 120.469 120.200 0.124 0.000 2.099 318 E HA 0.106 4.456 4.350 0.000 0.000 0.191 318 E C 1.528 178.228 176.600 0.167 0.000 0.962 318 E CA 0.422 56.898 56.400 0.127 0.000 0.826 318 E CB -0.327 29.448 29.700 0.125 0.000 0.788 318 E HN 0.507 nan 8.360 nan 0.000 0.461 319 F N 1.221 121.220 119.950 0.083 0.000 2.354 319 F HA -0.216 4.311 4.527 0.000 0.000 0.300 319 F C 1.656 177.519 175.800 0.104 0.000 1.052 319 F CA 1.158 59.212 58.000 0.091 0.000 1.425 319 F CB 0.115 39.140 39.000 0.041 0.000 1.095 319 F HN -0.023 nan 8.300 nan 0.000 0.560 320 M N -0.831 118.734 119.600 -0.058 0.000 2.331 320 M HA 0.095 4.575 4.480 0.000 0.000 0.266 320 M C 0.826 177.088 176.300 -0.064 0.000 1.055 320 M CA 0.296 55.510 55.300 -0.145 0.000 1.048 320 M CB -0.218 32.401 32.600 0.031 0.000 1.460 320 M HN 0.068 nan 8.290 nan 0.000 0.519 321 N N -0.038 118.661 118.700 -0.001 0.000 2.336 321 N HA -0.013 4.727 4.740 0.000 0.000 0.189 321 N C 0.370 175.883 175.510 0.005 0.000 1.113 321 N CA 0.219 53.271 53.050 0.004 0.000 0.858 321 N CB -0.006 38.492 38.487 0.019 0.000 0.970 321 N HN 0.341 nan 8.380 nan 0.000 0.471 322 H N 2.096 121.122 119.070 -0.072 0.000 2.764 322 H HA 0.080 4.636 4.556 0.000 0.000 0.341 322 H C -1.507 173.801 175.328 -0.033 0.000 1.072 322 H CA -1.098 54.926 56.048 -0.040 0.000 1.444 322 H CB 1.726 31.460 29.762 -0.047 0.000 1.458 322 H HN -0.092 nan 8.280 nan 0.000 0.572 323 P HA -0.167 nan 4.420 nan 0.000 0.215 323 P C 1.439 178.855 177.300 0.193 0.000 1.153 323 P CA 1.057 64.147 63.100 -0.016 0.000 0.853 323 P CB -0.136 31.498 31.700 -0.111 0.000 0.788 324 W N 0.442 121.905 121.300 0.271 0.000 2.302 324 W HA -0.215 4.445 4.660 0.000 0.000 0.320 324 W C 1.915 178.449 176.519 0.025 0.000 1.241 324 W CA 1.525 58.964 57.345 0.155 0.000 1.264 324 W CB -0.981 28.557 29.460 0.131 0.000 1.154 324 W HN -0.188 nan 8.180 nan 0.000 0.483 325 I N -0.009 120.545 120.570 -0.026 0.000 2.233 325 I HA -0.285 3.885 4.170 0.000 0.000 0.243 325 I C 2.425 178.404 176.117 -0.230 0.000 1.093 325 I CA 1.452 62.559 61.300 -0.322 0.000 1.380 325 I CB -1.504 36.231 38.000 -0.441 0.000 1.067 325 I HN 0.081 nan 8.210 nan 0.000 0.413 326 M N -0.215 119.310 119.600 -0.125 0.000 2.144 326 M HA -0.225 4.255 4.480 0.000 0.000 0.260 326 M C 0.393 176.638 176.300 -0.091 0.000 1.067 326 M CA 1.618 56.863 55.300 -0.091 0.000 1.095 326 M CB -0.373 32.195 32.600 -0.053 0.000 1.365 326 M HN 0.205 nan 8.290 nan 0.000 0.406 327 Q N -0.475 119.267 119.800 -0.098 0.000 2.571 327 Q HA 0.214 4.554 4.340 0.000 0.000 0.243 327 Q C 0.461 176.376 176.000 -0.141 0.000 1.055 327 Q CA -0.302 55.448 55.803 -0.089 0.000 0.815 327 Q CB 1.009 29.719 28.738 -0.047 0.000 1.151 327 Q HN 0.075 nan 8.270 nan 0.000 0.519 328 S N -0.111 115.495 115.700 -0.156 0.000 2.603 328 S HA -0.098 4.372 4.470 0.000 0.000 0.229 328 S C 1.574 176.100 174.600 -0.124 0.000 0.972 328 S CA 1.314 59.400 58.200 -0.190 0.000 0.935 328 S CB 0.059 63.166 63.200 -0.156 0.000 0.769 328 S HN 0.795 nan 8.310 nan 0.000 0.536 329 T N -1.913 112.591 114.554 -0.083 0.000 3.026 329 T HA 0.265 4.615 4.350 0.000 0.000 0.245 329 T C 1.259 175.938 174.700 -0.035 0.000 1.004 329 T CA -0.050 62.019 62.100 -0.052 0.000 1.069 329 T CB -0.192 68.653 68.868 -0.037 0.000 1.005 329 T HN -0.075 nan 8.240 nan 0.000 0.472 330 K N 1.466 121.847 120.400 -0.032 0.000 2.591 330 K HA 0.372 4.692 4.320 0.000 0.000 0.197 330 K C -0.571 176.040 176.600 0.017 0.000 1.026 330 K CA -0.048 56.234 56.287 -0.008 0.000 1.127 330 K CB -0.395 32.101 32.500 -0.006 0.000 0.871 330 K HN 0.355 nan 8.250 nan 0.000 0.507 331 V N 1.328 121.246 119.914 0.007 0.000 2.656 331 V HA 0.312 4.432 4.120 0.000 0.000 0.307 331 V C -2.018 174.101 176.094 0.043 0.000 1.051 331 V CA -2.361 59.981 62.300 0.070 0.000 0.893 331 V CB 1.889 33.785 31.823 0.122 0.000 0.999 331 V HN 0.021 nan 8.190 nan 0.000 0.426 332 P HA -0.055 nan 4.420 nan 0.000 0.279 332 P C 0.076 177.374 177.300 -0.004 0.000 1.343 332 P CA 0.406 63.520 63.100 0.023 0.000 0.940 332 P CB 0.290 32.007 31.700 0.029 0.000 1.231 333 Q N -2.410 117.380 119.800 -0.018 0.000 2.086 333 Q HA 0.061 4.401 4.340 0.000 0.000 0.220 333 Q C -0.025 175.944 176.000 -0.051 0.000 0.792 333 Q CA 0.098 55.877 55.803 -0.039 0.000 1.062 333 Q CB -0.039 28.681 28.738 -0.030 0.000 1.198 333 Q HN 0.404 nan 8.270 nan 0.000 0.466 334 T N 2.512 117.040 114.554 -0.043 0.000 2.758 334 T HA 0.113 4.463 4.350 0.000 0.000 0.249 334 T C -2.353 172.297 174.700 -0.083 0.000 1.011 334 T CA -0.993 61.077 62.100 -0.050 0.000 1.301 334 T CB -0.074 68.775 68.868 -0.033 0.000 0.992 334 T HN -0.054 nan 8.240 nan 0.000 0.549 335 P HA 0.179 nan 4.420 nan 0.000 0.270 335 P C -0.812 176.427 177.300 -0.102 0.000 1.221 335 P CA -0.491 62.546 63.100 -0.106 0.000 0.788 335 P CB 0.384 32.032 31.700 -0.086 0.000 0.904 336 L N 1.744 122.924 121.223 -0.071 0.000 2.386 336 L HA 0.258 4.598 4.340 0.000 0.000 0.271 336 L C 1.149 178.093 176.870 0.124 0.000 0.993 336 L CA -0.592 54.276 54.840 0.048 0.000 0.819 336 L CB 0.536 42.589 42.059 -0.010 0.000 1.294 336 L HN 0.446 nan 8.230 nan 0.000 0.414 337 H N 0.056 119.101 119.070 -0.041 0.000 2.543 337 H HA -0.048 4.508 4.556 0.000 0.000 0.286 337 H C 1.538 176.878 175.328 0.021 0.000 1.037 337 H CA 0.929 56.974 56.048 -0.006 0.000 1.250 337 H CB -0.529 29.225 29.762 -0.014 0.000 1.373 337 H HN 0.616 nan 8.280 nan 0.000 0.580 338 T N 0.007 114.672 114.554 0.186 0.000 2.527 338 T HA -0.348 4.002 4.350 0.000 0.000 0.258 338 T C 2.302 177.026 174.700 0.040 0.000 1.175 338 T CA 2.194 64.367 62.100 0.121 0.000 1.168 338 T CB -0.630 68.432 68.868 0.322 0.000 0.860 338 T HN 0.519 nan 8.240 nan 0.000 0.429 339 S N 0.512 116.248 115.700 0.060 0.000 2.404 339 S HA -0.246 4.224 4.470 0.000 0.000 0.230 339 S C 2.119 176.709 174.600 -0.016 0.000 1.046 339 S CA 2.086 60.275 58.200 -0.018 0.000 1.135 339 S CB -0.273 62.942 63.200 0.024 0.000 1.056 339 S HN 0.435 nan 8.310 nan 0.000 0.426 340 R N 0.322 120.832 120.500 0.015 0.000 2.193 340 R HA 0.075 4.415 4.340 0.000 0.000 0.229 340 R C 1.982 178.292 176.300 0.018 0.000 1.110 340 R CA 0.902 57.010 56.100 0.013 0.000 0.988 340 R CB -0.599 29.712 30.300 0.020 0.000 0.871 340 R HN 0.350 nan 8.270 nan 0.000 0.458 341 V N 0.434 120.366 119.914 0.031 0.000 2.809 341 V HA -0.089 4.031 4.120 0.000 0.000 0.256 341 V C 1.954 178.059 176.094 0.017 0.000 1.080 341 V CA 0.989 63.317 62.300 0.047 0.000 1.102 341 V CB -0.351 31.532 31.823 0.099 0.000 0.705 341 V HN 0.304 nan 8.190 nan 0.000 0.475 342 L N -0.213 120.994 121.223 -0.026 0.000 2.217 342 L HA -0.065 4.275 4.340 0.000 0.000 0.211 342 L C 2.370 179.232 176.870 -0.015 0.000 1.107 342 L CA 1.460 56.270 54.840 -0.050 0.000 0.783 342 L CB -0.583 41.407 42.059 -0.115 0.000 0.919 342 L HN 0.307 nan 8.230 nan 0.000 0.442 343 K N 0.299 120.695 120.400 -0.007 0.000 2.147 343 K HA -0.174 4.146 4.320 0.000 0.000 0.205 343 K C 1.852 178.456 176.600 0.006 0.000 1.049 343 K CA 1.111 57.399 56.287 0.002 0.000 0.936 343 K CB 0.017 32.518 32.500 0.002 0.000 0.722 343 K HN 0.326 nan 8.250 nan 0.000 0.446 344 E N -0.635 119.569 120.200 0.008 0.000 2.083 344 E HA 0.206 4.556 4.350 0.000 0.000 0.193 344 E C 0.548 177.156 176.600 0.013 0.000 0.950 344 E CA 1.222 57.626 56.400 0.006 0.000 0.849 344 E CB -0.021 29.679 29.700 0.001 0.000 0.827 344 E HN 0.289 nan 8.360 nan 0.000 0.465 345 D N 0.000 120.417 120.400 0.028 0.000 6.856 345 D HA 0.000 4.640 4.640 0.000 0.000 0.175 345 D CA 0.000 nan 54.000 nan 0.000 0.868 345 D CB 0.000 nan 40.800 nan 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683