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 2anw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTNSSWG EWPWQVSLQV KLQRHLcGGS LIGHQWVLTA AHcFPLQXXR DATA SEQUENCE IYSGILNLSD ITKDTPFSQI KEIIIHQNYK VSEGNHDIAL IKLQAPLNYT DATA SEQUENCE EFQKPISLPS KGDTSTIYTN cWVTGWGFSK EKGXEIQNIL QKVNIPLVTN DATA SEQUENCE EEcQKRYDYK ITQRMVcAYK KXXDAcKGDS GGPLVcKHNG XXRLVGITSW DATA SEQUENCE GEXGcRREQP GVYTKVAEYM DWILEKTQSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 17 V N 6.840 126.779 119.914 0.043 0.000 2.383 17 V HA 0.307 nan 4.120 nan 0.000 0.275 17 V C 0.140 176.244 176.094 0.016 0.000 1.036 17 V CA -1.315 61.009 62.300 0.041 0.000 0.889 17 V CB -0.012 31.841 31.823 0.050 0.000 0.985 17 V HN 0.891 9.103 8.190 0.037 0.000 0.459 18 G N 6.872 115.676 108.800 0.006 0.000 2.136 18 G HA2 -0.334 nan 3.960 nan 0.000 0.242 18 G HA3 -0.334 nan 3.960 nan 0.000 0.242 18 G C -0.659 174.235 174.900 -0.009 0.000 0.989 18 G CA 0.198 45.288 45.100 -0.017 0.000 0.682 18 G HN 0.595 8.893 8.290 0.014 0.000 0.522 19 G N -1.592 107.215 108.800 0.012 0.000 2.557 19 G HA2 0.471 nan 3.960 nan 0.000 0.302 19 G HA3 0.471 nan 3.960 nan 0.000 0.302 19 G C -1.488 173.441 174.900 0.050 0.000 1.311 19 G CA -1.046 44.076 45.100 0.036 0.000 1.030 19 G HN -0.505 7.794 8.290 0.015 0.000 0.509 20 T N -4.600 110.003 114.554 0.083 0.000 2.887 20 T HA 0.284 nan 4.350 nan 0.000 0.292 20 T C -1.476 173.265 174.700 0.068 0.000 1.087 20 T CA -2.123 60.022 62.100 0.075 0.000 1.009 20 T CB 2.518 71.444 68.868 0.096 0.000 1.203 20 T HN -0.053 8.259 8.240 0.121 0.000 0.518 21 N N 0.262 118.990 118.700 0.046 0.000 2.479 21 N HA 0.262 nan 4.740 nan 0.000 0.257 21 N C -0.696 174.835 175.510 0.036 0.000 1.232 21 N CA 0.554 53.619 53.050 0.024 0.000 0.920 21 N CB 0.309 38.806 38.487 0.015 0.000 1.105 21 N HN 0.195 8.602 8.380 0.044 0.000 0.444 22 S N 2.301 118.010 115.700 0.015 0.000 2.713 22 S HA 0.336 nan 4.470 nan 0.000 0.283 22 S C -0.704 173.846 174.600 -0.083 0.000 1.161 22 S CA -0.328 57.890 58.200 0.031 0.000 0.999 22 S CB 1.730 65.023 63.200 0.156 0.000 1.039 22 S HN 0.117 8.412 8.310 -0.026 0.000 0.548 23 S N 0.475 116.086 115.700 -0.149 0.000 2.704 23 S HA 0.253 nan 4.470 nan 0.000 0.305 23 S C -0.736 173.763 174.600 -0.167 0.000 1.107 23 S CA -0.650 57.473 58.200 -0.129 0.000 0.993 23 S CB 1.617 64.770 63.200 -0.077 0.000 1.110 23 S HN 0.206 8.692 8.310 -0.209 -0.301 0.534 24 W N 0.521 121.825 121.300 0.006 0.000 2.231 24 W HA -0.216 nan 4.660 nan 0.000 0.341 24 W C 0.757 177.277 176.519 0.002 0.000 1.298 24 W CA 2.558 59.963 57.345 0.099 0.000 1.266 24 W CB -0.011 29.597 29.460 0.248 0.000 1.172 24 W HN 0.187 8.476 8.180 0.183 0.000 0.568 25 G N 2.220 111.204 108.800 0.305 0.000 2.220 25 G HA2 -0.550 nan 3.960 nan 0.000 0.269 25 G HA3 -0.550 nan 3.960 nan 0.000 0.269 25 G C -0.015 174.692 174.900 -0.322 0.000 0.977 25 G CA 0.697 45.758 45.100 -0.064 0.000 0.634 25 G HN 0.520 9.105 8.290 0.491 0.000 0.539 26 E N 0.241 120.160 120.200 -0.468 0.000 2.047 26 E HA -0.162 nan 4.350 nan 0.000 0.191 26 E C -0.058 175.752 176.600 -1.316 0.000 0.987 26 E CA 1.783 57.613 56.400 -0.949 0.000 0.799 26 E CB 0.667 29.710 29.700 -1.095 0.000 0.752 26 E HN -0.580 7.503 8.360 -0.334 0.077 0.449 27 W N -3.136 117.804 121.300 -0.599 0.000 2.148 27 W HA 0.424 nan 4.660 nan 0.000 0.288 27 W C -1.920 173.958 176.519 -1.069 0.000 0.920 27 W CA -3.375 53.333 57.345 -1.062 0.000 1.904 27 W CB -0.088 28.994 29.460 -0.631 0.000 2.083 27 W HN -0.213 7.579 8.180 -0.648 0.000 0.398 28 P HA -0.133 nan 4.420 nan 0.000 0.233 28 P C -0.175 177.045 177.300 -0.133 0.000 1.167 28 P CA 1.705 64.603 63.100 -0.336 0.000 0.770 28 P CB -0.107 31.462 31.700 -0.220 0.000 0.837 29 W N -4.000 117.362 121.300 0.102 0.000 2.863 29 W HA 0.077 nan 4.660 nan 0.000 0.258 29 W C -0.686 175.910 176.519 0.127 0.000 1.298 29 W CA -1.822 55.573 57.345 0.084 0.000 1.451 29 W CB -1.373 28.118 29.460 0.052 0.000 1.107 29 W HN -0.369 7.038 8.180 -1.202 0.051 0.641 30 Q N 1.987 121.831 119.800 0.073 0.000 2.286 30 Q HA -0.027 nan 4.340 nan 0.000 0.290 30 Q C -1.252 174.916 176.000 0.280 0.000 1.049 30 Q CA 1.372 57.273 55.803 0.164 0.000 0.923 30 Q CB -0.023 28.693 28.738 -0.036 0.000 1.183 30 Q HN -0.571 7.534 8.270 -0.275 0.000 0.383 31 V N -0.457 119.669 119.914 0.354 0.000 3.102 31 V HA 0.840 nan 4.120 nan 0.000 0.312 31 V C -2.103 174.293 176.094 0.502 0.000 1.135 31 V CA -3.381 59.158 62.300 0.398 0.000 1.022 31 V CB 3.563 35.560 31.823 0.291 0.000 1.056 31 V HN 0.148 8.531 8.190 0.323 0.000 0.436 32 S N -0.034 115.911 115.700 0.409 0.000 2.498 32 S HA 0.572 nan 4.470 nan 0.000 0.317 32 S C -0.734 174.009 174.600 0.238 0.000 1.090 32 S CA -1.806 56.599 58.200 0.341 0.000 1.089 32 S CB 1.294 64.485 63.200 -0.014 0.000 0.997 32 S HN 0.379 8.797 8.310 0.360 0.108 0.470 33 L N 6.642 127.928 121.223 0.105 0.000 2.264 33 L HA 0.527 nan 4.340 nan 0.000 0.289 33 L C -1.428 175.384 176.870 -0.097 0.000 1.044 33 L CA -0.677 54.175 54.840 0.020 0.000 0.807 33 L CB -0.093 41.933 42.059 -0.055 0.000 1.192 33 L HN 0.933 9.210 8.230 0.078 0.000 0.425 34 Q N 2.306 122.108 119.800 0.004 0.000 2.377 34 Q HA 0.811 nan 4.340 nan 0.000 0.271 34 Q C -1.273 174.717 176.000 -0.017 0.000 1.077 34 Q CA -1.767 54.023 55.803 -0.022 0.000 0.820 34 Q CB 3.902 32.682 28.738 0.071 0.000 1.347 34 Q HN 0.567 8.883 8.270 0.076 0.000 0.444 35 V N -3.776 116.112 119.914 -0.043 0.000 2.581 35 V HA 0.669 nan 4.120 nan 0.000 0.303 35 V C -2.278 173.800 176.094 -0.027 0.000 1.041 35 V CA -3.354 58.929 62.300 -0.028 0.000 0.907 35 V CB 1.389 33.194 31.823 -0.031 0.000 0.994 35 V HN 0.878 9.033 8.190 -0.059 0.000 0.442 36 K N 4.708 125.093 120.400 -0.026 0.000 2.464 36 K HA 0.457 nan 4.320 nan 0.000 0.252 36 K C -1.409 175.180 176.600 -0.018 0.000 1.000 36 K CA -0.989 55.278 56.287 -0.034 0.000 0.951 36 K CB 0.699 33.163 32.500 -0.058 0.000 1.183 36 K HN 0.136 8.375 8.250 -0.019 0.000 0.445 37 L N 1.376 122.590 121.223 -0.014 0.000 2.717 37 L HA 0.160 nan 4.340 nan 0.000 0.239 37 L C -0.666 176.200 176.870 -0.007 0.000 1.086 37 L CA 0.736 55.573 54.840 -0.005 0.000 0.897 37 L CB 1.371 43.429 42.059 -0.001 0.000 1.214 37 L HN 0.145 8.364 8.230 -0.018 0.000 0.508 38 Q N -1.581 118.196 119.800 -0.038 0.000 2.310 38 Q HA 0.265 nan 4.340 nan 0.000 0.270 38 Q C -1.386 174.584 176.000 -0.049 0.000 1.025 38 Q CA -0.383 55.392 55.803 -0.047 0.000 0.772 38 Q CB 1.685 30.386 28.738 -0.062 0.000 1.253 38 Q HN -0.529 7.717 8.270 -0.042 0.000 0.450 39 R N 4.320 124.796 120.500 -0.041 0.000 2.575 39 R HA 0.408 nan 4.340 nan 0.000 0.293 39 R C -1.562 174.712 176.300 -0.043 0.000 0.983 39 R CA -1.997 54.085 56.100 -0.030 0.000 0.887 39 R CB 2.943 33.238 30.300 -0.008 0.000 1.184 39 R HN 0.640 8.886 8.270 -0.039 0.000 0.445 40 H N 4.776 123.786 119.070 -0.100 0.000 3.107 40 H HA -0.092 nan 4.556 nan 0.000 0.301 40 H C -0.548 174.758 175.328 -0.036 0.000 0.981 40 H CA 1.680 57.672 56.048 -0.094 0.000 1.443 40 H CB -0.254 29.419 29.762 -0.148 0.000 1.479 40 H HN 0.459 8.770 8.280 0.051 0.000 0.564 41 L N 5.481 126.375 121.223 -0.548 0.000 2.425 41 L HA 0.168 nan 4.340 nan 0.000 0.215 41 L C -1.018 175.587 176.870 -0.442 0.000 1.065 41 L CA 0.761 55.379 54.840 -0.370 0.000 0.842 41 L CB 1.492 43.394 42.059 -0.261 0.000 1.033 41 L HN 0.225 8.123 8.230 -0.553 0.000 0.474 42 c N -5.140 113.097 118.600 -0.606 0.000 3.311 42 c HA 0.391 nan 4.570 nan 0.000 0.325 42 c C -1.086 172.994 174.090 -0.017 0.000 1.352 42 c CA -0.711 55.462 56.329 -0.260 0.000 1.308 42 c CB 4.374 46.721 42.510 -0.273 0.000 1.619 42 c HN -0.509 7.274 8.230 -0.745 0.000 0.469 43 G N -0.745 108.158 108.800 0.172 0.000 2.543 43 G HA2 0.649 nan 3.960 nan 0.000 0.290 43 G HA3 0.649 nan 3.960 nan 0.000 0.290 43 G C -2.220 172.776 174.900 0.161 0.000 1.310 43 G CA -1.007 44.258 45.100 0.276 0.000 1.025 43 G HN 0.638 8.988 8.290 0.100 0.000 0.502 44 G N -4.293 104.628 108.800 0.202 0.000 2.523 44 G HA2 0.408 nan 3.960 nan 0.000 0.291 44 G HA3 0.408 nan 3.960 nan 0.000 0.291 44 G C -2.895 172.136 174.900 0.219 0.000 1.450 44 G CA 0.280 45.490 45.100 0.182 0.000 0.790 44 G HN -0.666 7.769 8.290 0.241 0.000 0.496 45 S N -0.040 115.787 115.700 0.211 0.000 2.647 45 S HA 0.585 nan 4.470 nan 0.000 0.300 45 S C -1.525 173.210 174.600 0.225 0.000 1.129 45 S CA -0.698 57.648 58.200 0.243 0.000 1.029 45 S CB 2.599 65.897 63.200 0.164 0.000 1.007 45 S HN 0.245 8.669 8.310 0.190 0.000 0.484 46 L N 7.280 128.659 121.223 0.261 0.000 2.477 46 L HA 0.159 nan 4.340 nan 0.000 0.272 46 L C -1.045 175.928 176.870 0.172 0.000 1.157 46 L CA 0.481 55.455 54.840 0.223 0.000 0.889 46 L CB 0.624 42.812 42.059 0.214 0.000 1.158 46 L HN 0.592 8.905 8.230 0.319 0.109 0.473 47 I N 0.046 120.723 120.570 0.178 0.000 4.154 47 I HA 0.518 nan 4.170 nan 0.000 0.334 47 I C -0.266 175.940 176.117 0.149 0.000 1.371 47 I CA -0.808 60.565 61.300 0.122 0.000 1.110 47 I CB 1.140 39.203 38.000 0.105 0.000 1.085 47 I HN 0.367 8.716 8.210 0.232 0.000 0.398 48 G N -0.653 108.287 108.800 0.233 0.000 2.506 48 G HA2 0.186 nan 3.960 nan 0.000 0.292 48 G HA3 0.186 nan 3.960 nan 0.000 0.292 48 G C -0.036 175.065 174.900 0.334 0.000 1.425 48 G CA 0.097 45.377 45.100 0.300 0.000 0.788 48 G HN -0.895 7.545 8.290 0.251 0.000 0.490 49 H N 1.274 120.574 119.070 0.384 0.000 2.426 49 H HA -0.364 nan 4.556 nan 0.000 0.298 49 H C 0.753 176.148 175.328 0.111 0.000 1.107 49 H CA 3.681 59.846 56.048 0.195 0.000 1.298 49 H CB 0.444 30.184 29.762 -0.036 0.000 1.377 49 H HN 0.135 8.557 8.280 0.237 0.000 0.519 50 Q N -5.415 114.482 119.800 0.162 0.000 2.115 50 Q HA 0.241 nan 4.340 nan 0.000 0.249 50 Q C -1.598 174.179 176.000 -0.372 0.000 0.830 50 Q CA -1.701 54.029 55.803 -0.123 0.000 1.104 50 Q CB -0.244 28.339 28.738 -0.260 0.000 1.207 50 Q HN 0.111 8.524 8.270 0.270 0.019 0.464 51 W N -1.100 120.261 121.300 0.102 0.000 2.998 51 W HA 0.424 nan 4.660 nan 0.000 0.335 51 W C -2.085 174.493 176.519 0.098 0.000 1.110 51 W CA -0.386 57.006 57.345 0.079 0.000 1.230 51 W CB 3.764 33.258 29.460 0.056 0.000 1.405 51 W HN -0.573 7.761 8.180 0.256 0.000 0.493 52 V N 2.923 123.050 119.914 0.356 0.000 2.656 52 V HA 0.781 nan 4.120 nan 0.000 0.307 52 V C -2.302 173.963 176.094 0.285 0.000 1.051 52 V CA -1.443 61.021 62.300 0.274 0.000 0.893 52 V CB 3.498 35.451 31.823 0.217 0.000 0.999 52 V HN 0.984 9.402 8.190 0.379 0.000 0.426 53 L N 7.547 128.908 121.223 0.230 0.000 2.317 53 L HA 0.880 nan 4.340 nan 0.000 0.281 53 L C -2.127 174.848 176.870 0.174 0.000 1.024 53 L CA -1.189 53.775 54.840 0.206 0.000 0.810 53 L CB 2.986 45.142 42.059 0.162 0.000 1.240 53 L HN 0.652 9.008 8.230 0.210 0.000 0.427 54 T N 6.205 120.860 114.554 0.169 0.000 2.618 54 T HA 0.542 nan 4.350 nan 0.000 0.293 54 T C -2.440 172.287 174.700 0.045 0.000 1.093 54 T CA -1.634 60.530 62.100 0.106 0.000 1.061 54 T CB 3.321 72.264 68.868 0.126 0.000 1.498 54 T HN 0.752 9.111 8.240 0.198 0.000 0.494 55 A N -0.597 122.189 122.820 -0.056 0.000 2.290 55 A HA 0.546 nan 4.320 nan 0.000 0.310 55 A C 0.277 177.764 177.584 -0.162 0.000 1.202 55 A CA -1.679 50.275 52.037 -0.139 0.000 0.837 55 A CB 1.040 19.908 19.000 -0.219 0.000 1.139 55 A HN 0.418 8.509 8.150 -0.098 0.000 0.509 56 A N 5.360 128.048 122.820 -0.219 0.000 1.972 56 A HA -0.246 nan 4.320 nan 0.000 0.219 56 A C 1.651 179.052 177.584 -0.305 0.000 1.169 56 A CA 3.063 54.920 52.037 -0.299 0.000 0.635 56 A CB -0.598 17.895 19.000 -0.845 0.000 0.810 56 A HN 0.726 8.745 8.150 -0.255 -0.022 0.446 57 H N -3.983 114.875 119.070 -0.353 0.000 2.545 57 H HA -0.120 nan 4.556 nan 0.000 0.282 57 H C 2.066 177.334 175.328 -0.101 0.000 1.020 57 H CA 2.427 58.419 56.048 -0.093 0.000 1.243 57 H CB -0.800 28.974 29.762 0.020 0.000 1.377 57 H HN -0.003 8.431 8.280 -0.220 -0.285 0.581 58 c N -0.102 118.184 118.600 -0.525 0.000 2.409 58 c HA -0.261 nan 4.570 nan 0.000 0.284 58 c C 0.204 173.929 174.090 -0.608 0.000 1.354 58 c CA 2.729 58.681 56.329 -0.628 0.000 1.787 58 c CB -1.485 40.528 42.510 -0.828 0.000 1.900 58 c HN -0.542 7.303 8.230 -0.585 0.034 0.520 59 F N -1.326 118.589 119.950 -0.059 0.000 2.411 59 F HA 0.223 nan 4.527 nan 0.000 0.324 59 F C -0.491 175.339 175.800 0.049 0.000 1.086 59 F CA -1.451 56.547 58.000 -0.003 0.000 1.028 59 F CB 0.131 39.132 39.000 0.002 0.000 1.284 59 F HN -0.712 7.389 8.300 -0.087 0.147 0.501 60 P HA 0.278 nan 4.420 nan 0.000 0.291 60 P C -1.295 176.042 177.300 0.062 0.000 1.388 60 P CA -0.061 63.084 63.100 0.077 0.000 1.061 60 P CB 0.643 32.378 31.700 0.059 0.000 1.534 61 L N -0.786 120.479 121.223 0.071 0.000 2.431 61 L HA 0.318 nan 4.340 nan 0.000 0.266 61 L C -1.220 175.693 176.870 0.073 0.000 0.978 61 L CA -0.901 53.973 54.840 0.055 0.000 0.822 61 L CB 1.873 43.958 42.059 0.043 0.000 1.310 61 L HN -0.604 7.678 8.230 0.087 0.000 0.409 66 I N 3.627 124.188 120.570 -0.016 0.000 2.378 66 I HA 0.444 nan 4.170 nan 0.000 0.291 66 I C -1.660 174.397 176.117 -0.100 0.000 0.992 66 I CA -0.542 60.780 61.300 0.035 0.000 1.154 66 I CB 2.501 40.556 38.000 0.091 0.000 1.315 66 I HN 0.736 8.967 8.210 0.035 0.000 0.448 67 Y N 7.319 127.706 120.300 0.146 0.000 2.328 67 Y HA 0.309 nan 4.550 nan 0.000 0.336 67 Y C -1.481 174.522 175.900 0.171 0.000 0.960 67 Y CA -1.100 57.086 58.100 0.143 0.000 1.134 67 Y CB 1.685 40.180 38.460 0.059 0.000 1.166 67 Y HN 0.855 9.343 8.280 0.346 0.000 0.464 68 S N 2.832 118.717 115.700 0.308 0.000 2.599 68 S HA 0.385 nan 4.470 nan 0.000 0.294 68 S C -0.036 174.754 174.600 0.318 0.000 1.094 68 S CA -1.835 56.543 58.200 0.297 0.000 0.931 68 S CB 2.319 65.666 63.200 0.244 0.000 1.093 68 S HN 0.328 8.797 8.310 0.265 0.000 0.488 69 G N 0.131 109.136 108.800 0.341 0.000 2.272 69 G HA2 -0.374 nan 3.960 nan 0.000 0.280 69 G HA3 -0.374 nan 3.960 nan 0.000 0.280 69 G C -1.474 173.749 174.900 0.538 0.000 1.067 69 G CA 0.881 46.258 45.100 0.462 0.000 0.902 69 G HN 0.433 8.907 8.290 0.308 0.000 0.500 70 I N -8.528 112.244 120.570 0.336 0.000 2.934 70 I HA 0.321 nan 4.170 nan 0.000 0.306 70 I C -1.687 174.380 176.117 -0.083 0.000 1.110 70 I CA -2.512 58.909 61.300 0.201 0.000 1.019 70 I CB 3.012 41.125 38.000 0.189 0.000 1.227 70 I HN -0.613 7.781 8.210 0.307 0.000 0.434 71 L N 0.566 121.634 121.223 -0.259 0.000 2.694 71 L HA 0.206 nan 4.340 nan 0.000 0.228 71 L C -1.445 175.510 176.870 0.142 0.000 1.048 71 L CA 1.060 55.745 54.840 -0.258 0.000 0.887 71 L CB 1.964 43.499 42.059 -0.873 0.000 1.265 71 L HN 0.288 8.407 8.230 -0.185 0.000 0.492 72 N N -1.895 116.840 118.700 0.060 0.000 2.483 72 N HA 0.189 nan 4.740 nan 0.000 0.267 72 N C 0.767 176.228 175.510 -0.081 0.000 0.998 72 N CA -0.935 52.147 53.050 0.053 0.000 0.918 72 N CB 1.042 39.556 38.487 0.045 0.000 1.215 72 N HN -0.780 7.609 8.380 0.015 0.000 0.500 73 L N 5.563 126.649 121.223 -0.228 0.000 2.131 73 L HA -0.231 nan 4.340 nan 0.000 0.210 73 L C 1.376 178.097 176.870 -0.249 0.000 1.092 73 L CA 2.186 56.780 54.840 -0.409 0.000 0.759 73 L CB -0.185 41.512 42.059 -0.603 0.000 0.903 73 L HN 0.849 8.986 8.230 -0.155 0.000 0.435 74 S N -0.604 115.013 115.700 -0.139 0.000 2.515 74 S HA -0.202 nan 4.470 nan 0.000 0.231 74 S C 0.913 175.469 174.600 -0.073 0.000 0.987 74 S CA 2.717 60.858 58.200 -0.097 0.000 0.936 74 S CB -0.698 62.469 63.200 -0.054 0.000 0.766 74 S HN 0.244 8.771 8.310 -0.106 -0.281 0.528 75 D N 1.854 122.220 120.400 -0.056 0.000 2.310 75 D HA -0.102 nan 4.640 nan 0.000 0.212 75 D C -0.797 175.476 176.300 -0.045 0.000 0.965 75 D CA 1.681 55.669 54.000 -0.020 0.000 0.879 75 D CB 0.134 40.956 40.800 0.037 0.000 0.921 75 D HN -0.518 7.794 8.370 -0.056 0.025 0.510 76 I N -0.008 120.485 120.570 -0.128 0.000 2.471 76 I HA -0.164 nan 4.170 nan 0.000 0.286 76 I C 0.186 176.235 176.117 -0.112 0.000 1.079 76 I CA 0.692 61.886 61.300 -0.178 0.000 1.398 76 I CB 0.070 37.788 38.000 -0.469 0.000 1.403 76 I HN -0.677 7.363 8.210 -0.167 0.069 0.530 77 T N 5.024 119.560 114.554 -0.030 0.000 2.742 77 T HA 0.503 nan 4.350 nan 0.000 0.282 77 T C 0.199 174.931 174.700 0.052 0.000 1.025 77 T CA -1.555 60.545 62.100 -0.000 0.000 1.020 77 T CB 2.342 71.219 68.868 0.014 0.000 1.317 77 T HN 0.408 8.655 8.240 0.012 0.000 0.538 78 K N -2.178 118.253 120.400 0.051 0.000 2.442 78 K HA -0.176 nan 4.320 nan 0.000 0.198 78 K C -0.058 176.616 176.600 0.124 0.000 1.044 78 K CA 2.513 58.850 56.287 0.084 0.000 0.948 78 K CB -0.404 32.128 32.500 0.054 0.000 0.762 78 K HN 0.356 8.622 8.250 0.027 0.000 0.472 79 D N -0.623 119.840 120.400 0.105 0.000 2.333 79 D HA 0.055 nan 4.640 nan 0.000 0.208 79 D C 0.025 176.417 176.300 0.153 0.000 0.984 79 D CA 0.379 54.444 54.000 0.107 0.000 0.873 79 D CB 0.365 41.205 40.800 0.067 0.000 0.935 79 D HN -0.312 8.060 8.370 0.079 0.046 0.521 80 T N 2.984 117.664 114.554 0.209 0.000 2.870 80 T HA 0.101 nan 4.350 nan 0.000 0.300 80 T C -1.970 172.950 174.700 0.366 0.000 0.989 80 T CA -0.883 61.385 62.100 0.281 0.000 1.139 80 T CB 0.143 69.208 68.868 0.328 0.000 0.920 80 T HN -0.463 7.742 8.240 0.213 0.163 0.537 81 P HA 0.145 nan 4.420 nan 0.000 0.272 81 P C -1.859 175.493 177.300 0.086 0.000 1.223 81 P CA -0.466 62.689 63.100 0.092 0.000 0.784 81 P CB 0.659 32.374 31.700 0.024 0.000 0.923 82 F N -3.469 116.355 119.950 -0.209 0.000 2.645 82 F HA 0.470 nan 4.527 nan 0.000 0.310 82 F C -1.846 173.798 175.800 -0.261 0.000 1.102 82 F CA -1.906 55.793 58.000 -0.502 0.000 0.952 82 F CB 2.298 40.726 39.000 -0.953 0.000 1.326 82 F HN -0.330 7.577 8.300 -0.655 0.000 0.456 83 S N 0.977 116.591 115.700 -0.143 0.000 2.617 83 S HA 0.336 nan 4.470 nan 0.000 0.283 83 S C -1.259 173.357 174.600 0.027 0.000 1.189 83 S CA -0.736 57.400 58.200 -0.108 0.000 1.036 83 S CB 2.103 65.282 63.200 -0.034 0.000 1.014 83 S HN 0.653 8.781 8.310 -0.112 0.115 0.522 84 Q N 0.682 120.476 119.800 -0.010 0.000 2.297 84 Q HA 0.379 nan 4.340 nan 0.000 0.268 84 Q C -1.204 174.802 176.000 0.010 0.000 1.045 84 Q CA -1.961 53.876 55.803 0.056 0.000 0.861 84 Q CB 3.716 32.482 28.738 0.047 0.000 1.344 84 Q HN 0.287 8.510 8.270 -0.078 0.000 0.452 85 I N 1.623 122.209 120.570 0.026 0.000 2.416 85 I HA -0.149 nan 4.170 nan 0.000 0.288 85 I C -1.260 174.836 176.117 -0.036 0.000 1.051 85 I CA 0.373 61.673 61.300 -0.001 0.000 1.375 85 I CB 0.127 38.148 38.000 0.035 0.000 1.407 85 I HN 0.546 8.789 8.210 0.054 0.000 0.516 86 K N 5.947 126.298 120.400 -0.083 0.000 2.244 86 K HA -0.114 nan 4.320 nan 0.000 0.200 86 K C -0.255 176.297 176.600 -0.081 0.000 1.052 86 K CA 0.432 56.666 56.287 -0.089 0.000 0.980 86 K CB 1.999 34.418 32.500 -0.134 0.000 0.838 86 K HN 0.901 9.083 8.250 -0.114 0.000 0.481 87 E N -4.448 115.694 120.200 -0.096 0.000 2.388 87 E HA 0.115 nan 4.350 nan 0.000 0.280 87 E C -2.242 174.322 176.600 -0.061 0.000 1.019 87 E CA -1.204 55.157 56.400 -0.065 0.000 0.806 87 E CB 2.655 32.332 29.700 -0.038 0.000 1.246 87 E HN -0.499 7.782 8.360 -0.131 0.000 0.443 88 I N 0.726 121.243 120.570 -0.089 0.000 2.378 88 I HA 0.520 nan 4.170 nan 0.000 0.291 88 I C -0.360 175.719 176.117 -0.064 0.000 0.992 88 I CA -0.924 60.281 61.300 -0.158 0.000 1.154 88 I CB 1.885 39.614 38.000 -0.451 0.000 1.315 88 I HN 0.313 8.470 8.210 -0.088 0.000 0.448 89 I N 8.491 129.083 120.570 0.037 0.000 2.371 89 I HA 0.243 nan 4.170 nan 0.000 0.282 89 I C -1.336 174.907 176.117 0.211 0.000 1.031 89 I CA -1.090 60.277 61.300 0.111 0.000 1.180 89 I CB 1.177 39.233 38.000 0.093 0.000 1.336 89 I HN 0.857 9.113 8.210 0.076 0.000 0.467 90 I N 6.984 127.644 120.570 0.151 0.000 2.472 90 I HA -0.000 nan 4.170 nan 0.000 0.290 90 I C -0.437 175.867 176.117 0.313 0.000 1.016 90 I CA -0.786 60.623 61.300 0.182 0.000 1.348 90 I CB 0.851 38.915 38.000 0.106 0.000 1.417 90 I HN 0.201 8.466 8.210 0.093 0.000 0.521 91 H N 7.165 126.309 119.070 0.125 0.000 3.001 91 H HA -0.105 nan 4.556 nan 0.000 0.334 91 H C 1.044 176.435 175.328 0.105 0.000 1.034 91 H CA 1.109 57.147 56.048 -0.017 0.000 1.420 91 H CB 1.907 31.393 29.762 -0.459 0.000 1.405 91 H HN -0.334 8.048 8.280 0.170 0.000 0.593 92 Q N 7.770 127.577 119.800 0.011 0.000 2.082 92 Q HA -0.377 nan 4.340 nan 0.000 0.211 92 Q C 0.186 176.285 176.000 0.165 0.000 1.002 92 Q CA 2.939 58.785 55.803 0.073 0.000 0.868 92 Q CB -0.231 28.486 28.738 -0.034 0.000 0.931 92 Q HN 0.728 8.909 8.270 -0.149 0.000 0.414 93 N N -2.785 116.073 118.700 0.263 0.000 2.434 93 N HA -0.099 nan 4.740 nan 0.000 0.196 93 N C -1.183 174.539 175.510 0.353 0.000 1.183 93 N CA -0.246 52.948 53.050 0.240 0.000 0.849 93 N CB 0.299 38.837 38.487 0.085 0.000 0.992 93 N HN -0.259 8.275 8.380 0.257 0.000 0.460 94 Y N 1.765 122.207 120.300 0.237 0.000 2.359 94 Y HA -0.147 nan 4.550 nan 0.000 0.330 94 Y C -1.483 174.483 175.900 0.110 0.000 1.143 94 Y CA 0.727 58.923 58.100 0.159 0.000 1.318 94 Y CB 0.661 39.192 38.460 0.119 0.000 1.234 94 Y HN -0.582 7.884 8.280 0.424 0.068 0.522 95 K N 7.484 127.386 120.400 -0.831 0.000 2.426 95 K HA 0.262 nan 4.320 nan 0.000 0.254 95 K C -1.254 174.790 176.600 -0.927 0.000 0.936 95 K CA -1.611 54.303 56.287 -0.622 0.000 0.801 95 K CB 3.010 35.340 32.500 -0.283 0.000 1.139 95 K HN 0.341 8.061 8.250 -0.883 0.000 0.424 96 V N 6.802 126.365 119.914 -0.584 0.000 2.720 96 V HA -0.204 nan 4.120 nan 0.000 0.307 96 V C 0.412 176.403 176.094 -0.172 0.000 1.071 96 V CA 1.811 63.967 62.300 -0.240 0.000 1.199 96 V CB -0.685 31.133 31.823 -0.007 0.000 0.900 96 V HN 0.670 8.643 8.190 -0.362 0.000 0.494 97 S N 2.737 118.397 115.700 -0.067 0.000 2.829 97 S HA -0.413 nan 4.470 nan 0.000 0.267 97 S C -0.126 174.370 174.600 -0.173 0.000 1.293 97 S CA 1.741 59.882 58.200 -0.099 0.000 1.375 97 S CB -0.688 62.461 63.200 -0.085 0.000 1.700 97 S HN 0.526 9.035 8.310 0.069 -0.158 0.668 98 E N 1.718 121.782 120.200 -0.227 0.000 2.254 98 E HA 0.213 nan 4.350 nan 0.000 0.261 98 E C -0.196 176.286 176.600 -0.197 0.000 1.051 98 E CA -1.152 55.108 56.400 -0.234 0.000 0.902 98 E CB 1.223 30.786 29.700 -0.228 0.000 1.168 98 E HN -0.291 7.674 8.360 -0.305 0.212 0.423 99 G N -1.374 107.290 108.800 -0.226 0.000 3.393 99 G HA2 0.125 nan 3.960 nan 0.000 0.255 99 G HA3 0.125 nan 3.960 nan 0.000 0.255 99 G C -1.118 173.758 174.900 -0.039 0.000 1.097 99 G CA -0.809 44.193 45.100 -0.162 0.000 0.780 99 G HN 0.240 8.384 8.290 -0.245 0.000 0.540 100 N N -0.499 118.131 118.700 -0.117 0.000 2.498 100 N HA 0.157 nan 4.740 nan 0.000 0.287 100 N C -0.487 174.860 175.510 -0.273 0.000 1.097 100 N CA 0.050 52.909 53.050 -0.318 0.000 0.973 100 N CB 1.090 39.225 38.487 -0.587 0.000 1.153 100 N HN -0.563 7.743 8.380 -0.122 0.000 0.472 101 H N -3.683 115.368 119.070 -0.030 0.000 2.770 101 H HA -0.365 nan 4.556 nan 0.000 0.309 101 H C -1.331 173.874 175.328 -0.206 0.000 1.206 101 H CA 0.543 56.419 56.048 -0.287 0.000 1.147 101 H CB -2.304 27.195 29.762 -0.438 0.000 1.422 101 H HN 0.658 8.743 8.280 -0.325 0.000 0.420 102 D N 0.070 120.413 120.400 -0.095 0.000 2.483 102 D HA 0.147 nan 4.640 nan 0.000 0.220 102 D C -1.800 174.352 176.300 -0.248 0.000 1.173 102 D CA -0.255 53.682 54.000 -0.104 0.000 0.964 102 D CB -0.391 40.449 40.800 0.065 0.000 1.046 102 D HN 0.119 8.426 8.370 -0.104 0.000 0.517 103 I N 2.792 123.166 120.570 -0.326 0.000 2.753 103 I HA 0.497 nan 4.170 nan 0.000 0.291 103 I C -3.482 172.562 176.117 -0.122 0.000 1.425 103 I CA -0.574 60.556 61.300 -0.284 0.000 1.039 103 I CB 4.039 41.669 38.000 -0.618 0.000 1.349 103 I HN -0.403 7.587 8.210 -0.342 0.015 0.430 104 A N 5.729 128.619 122.820 0.117 0.000 2.574 104 A HA 0.912 nan 4.320 nan 0.000 0.297 104 A C -2.928 174.870 177.584 0.355 0.000 1.062 104 A CA -1.134 51.077 52.037 0.289 0.000 0.686 104 A CB 3.846 22.959 19.000 0.188 0.000 1.285 104 A HN 0.306 8.526 8.150 0.117 0.000 0.403 105 L N 0.739 122.182 121.223 0.368 0.000 2.325 105 L HA 0.844 nan 4.340 nan 0.000 0.278 105 L C -1.215 175.834 176.870 0.299 0.000 1.023 105 L CA -1.305 53.724 54.840 0.315 0.000 0.811 105 L CB 2.911 45.072 42.059 0.170 0.000 1.249 105 L HN 0.326 8.799 8.230 0.405 0.000 0.431 106 I N 1.767 122.534 120.570 0.329 0.000 2.389 106 I HA 0.374 nan 4.170 nan 0.000 0.288 106 I C -1.841 174.309 176.117 0.055 0.000 0.999 106 I CA -1.181 60.228 61.300 0.183 0.000 1.129 106 I CB 1.764 39.871 38.000 0.178 0.000 1.288 106 I HN 1.033 9.465 8.210 0.369 0.000 0.444 107 K N 7.606 127.844 120.400 -0.269 0.000 2.258 107 K HA 0.412 nan 4.320 nan 0.000 0.284 107 K C -1.340 175.009 176.600 -0.417 0.000 1.051 107 K CA -0.939 54.840 56.287 -0.846 0.000 0.923 107 K CB 1.395 33.326 32.500 -0.948 0.000 1.046 107 K HN 0.662 8.833 8.250 -0.131 0.000 0.474 108 L N 5.825 126.826 121.223 -0.371 0.000 2.439 108 L HA 0.089 nan 4.340 nan 0.000 0.261 108 L C 0.673 177.431 176.870 -0.185 0.000 1.153 108 L CA -0.158 54.569 54.840 -0.188 0.000 0.808 108 L CB 0.670 42.659 42.059 -0.116 0.000 1.126 108 L HN 0.591 8.400 8.230 -0.521 0.108 0.460 109 Q N -0.776 118.950 119.800 -0.124 0.000 2.297 109 Q HA -0.269 nan 4.340 nan 0.000 0.204 109 Q C -0.611 175.323 176.000 -0.110 0.000 0.962 109 Q CA 2.127 57.862 55.803 -0.112 0.000 0.879 109 Q CB 0.456 29.143 28.738 -0.085 0.000 0.947 109 Q HN 0.250 8.463 8.270 -0.096 0.000 0.462 110 A N -2.736 120.021 122.820 -0.105 0.000 2.486 110 A HA 0.393 nan 4.320 nan 0.000 0.300 110 A C -3.222 174.320 177.584 -0.071 0.000 1.048 110 A CA -2.378 49.605 52.037 -0.090 0.000 0.696 110 A CB 1.527 20.474 19.000 -0.088 0.000 1.278 110 A HN -0.516 7.541 8.150 -0.104 0.031 0.405 111 P HA -0.006 nan 4.420 nan 0.000 0.268 111 P C -1.622 175.697 177.300 0.031 0.000 1.205 111 P CA -0.245 62.851 63.100 -0.007 0.000 0.771 111 P CB 0.644 32.316 31.700 -0.047 0.000 0.858 112 L N 2.185 123.482 121.223 0.124 0.000 2.307 112 L HA 0.117 nan 4.340 nan 0.000 0.282 112 L C -0.329 176.667 176.870 0.209 0.000 1.051 112 L CA -0.928 54.004 54.840 0.153 0.000 0.804 112 L CB 1.408 43.589 42.059 0.204 0.000 1.197 112 L HN 0.526 8.739 8.230 0.174 0.122 0.431 113 N N 3.081 121.868 118.700 0.146 0.000 2.530 113 N HA -0.075 nan 4.740 nan 0.000 0.273 113 N C -1.463 174.214 175.510 0.278 0.000 1.173 113 N CA 0.061 53.185 53.050 0.124 0.000 0.967 113 N CB 0.689 39.224 38.487 0.080 0.000 1.109 113 N HN 0.167 8.609 8.380 0.105 0.000 0.453 114 Y N -0.038 120.369 120.300 0.179 0.000 2.319 114 Y HA 0.035 nan 4.550 nan 0.000 0.328 114 Y C 0.413 176.373 175.900 0.101 0.000 1.133 114 Y CA -1.105 57.064 58.100 0.115 0.000 1.265 114 Y CB 0.392 38.901 38.460 0.081 0.000 1.218 114 Y HN -0.063 8.286 8.280 0.115 0.000 0.508 115 T N 0.554 115.256 114.554 0.247 0.000 2.742 115 T HA 0.384 nan 4.350 nan 0.000 0.282 115 T C 0.558 175.253 174.700 -0.009 0.000 1.025 115 T CA -2.342 59.857 62.100 0.165 0.000 1.020 115 T CB 2.169 71.221 68.868 0.307 0.000 1.317 115 T HN 0.395 8.654 8.240 0.238 0.123 0.538 116 E N -1.170 118.839 120.200 -0.319 0.000 2.418 116 E HA -0.077 nan 4.350 nan 0.000 0.197 116 E C 0.029 176.287 176.600 -0.570 0.000 1.026 116 E CA 1.740 57.793 56.400 -0.578 0.000 0.862 116 E CB -0.091 29.054 29.700 -0.925 0.000 0.799 116 E HN 0.597 8.746 8.360 -0.351 0.000 0.518 117 F N -4.774 115.233 119.950 0.094 0.000 2.721 117 F HA 0.135 nan 4.527 nan 0.000 0.301 117 F C -1.059 174.843 175.800 0.169 0.000 1.096 117 F CA 0.131 58.251 58.000 0.201 0.000 1.308 117 F CB 1.154 40.324 39.000 0.283 0.000 1.086 117 F HN -0.629 7.535 8.300 -0.086 0.084 0.587 118 Q N -0.710 119.232 119.800 0.236 0.000 2.526 118 Q HA 0.161 nan 4.340 nan 0.000 0.238 118 Q C -1.964 174.097 176.000 0.101 0.000 0.866 118 Q CA -0.322 55.599 55.803 0.198 0.000 0.801 118 Q CB 1.650 30.554 28.738 0.276 0.000 1.380 118 Q HN -0.757 7.450 8.270 0.170 0.165 0.446 119 K N 6.463 126.850 120.400 -0.023 0.000 2.546 119 K HA 0.432 nan 4.320 nan 0.000 0.264 119 K C -2.794 173.717 176.600 -0.148 0.000 0.937 119 K CA -2.588 53.530 56.287 -0.281 0.000 0.833 119 K CB 2.090 34.502 32.500 -0.145 0.000 1.378 119 K HN -0.057 8.099 8.250 0.038 0.117 0.432 120 P HA 0.218 nan 4.420 nan 0.000 0.274 120 P C -1.246 176.081 177.300 0.045 0.000 1.237 120 P CA -0.722 62.327 63.100 -0.086 0.000 0.793 120 P CB 0.777 32.367 31.700 -0.185 0.000 0.977 121 I N 0.125 120.663 120.570 -0.053 0.000 2.385 121 I HA 0.085 nan 4.170 nan 0.000 0.294 121 I C -0.980 174.985 176.117 -0.253 0.000 0.988 121 I CA -1.944 59.102 61.300 -0.424 0.000 1.265 121 I CB 2.016 39.440 38.000 -0.960 0.000 1.388 121 I HN -0.053 8.158 8.210 0.000 0.000 0.480 122 S N 8.499 124.051 115.700 -0.247 0.000 2.531 122 S HA 0.007 nan 4.470 nan 0.000 0.279 122 S C -0.996 173.514 174.600 -0.150 0.000 1.305 122 S CA 0.636 58.752 58.200 -0.140 0.000 1.058 122 S CB 0.650 63.789 63.200 -0.102 0.000 0.899 122 S HN 0.383 8.505 8.310 -0.313 0.000 0.493 123 L N 3.701 124.872 121.223 -0.087 0.000 2.375 123 L HA 0.342 nan 4.340 nan 0.000 0.271 123 L C -0.957 175.888 176.870 -0.043 0.000 1.107 123 L CA -2.708 52.093 54.840 -0.066 0.000 0.806 123 L CB 0.300 42.341 42.059 -0.030 0.000 1.146 123 L HN 0.244 8.437 8.230 -0.061 0.000 0.447 124 P HA 0.344 nan 4.420 nan 0.000 0.277 124 P C -1.479 175.835 177.300 0.022 0.000 1.271 124 P CA -0.947 62.157 63.100 0.007 0.000 0.795 124 P CB 0.785 32.495 31.700 0.017 0.000 1.101 125 S N -0.451 115.268 115.700 0.032 0.000 2.687 125 S HA 0.172 nan 4.470 nan 0.000 0.283 125 S C 1.124 175.742 174.600 0.030 0.000 1.170 125 S CA -1.805 56.411 58.200 0.026 0.000 1.008 125 S CB 1.201 64.414 63.200 0.022 0.000 1.026 125 S HN -0.101 8.575 8.310 0.041 -0.341 0.541 126 K N 4.919 125.334 120.400 0.024 0.000 2.063 126 K HA -0.263 nan 4.320 nan 0.000 0.208 126 K C 2.306 178.911 176.600 0.008 0.000 1.048 126 K CA 3.537 59.835 56.287 0.018 0.000 0.928 126 K CB -0.118 32.390 32.500 0.013 0.000 0.713 126 K HN 0.589 8.853 8.250 0.022 0.000 0.442 127 G N -3.072 105.731 108.800 0.006 0.000 2.479 127 G HA2 -0.205 nan 3.960 nan 0.000 0.220 127 G HA3 -0.205 nan 3.960 nan 0.000 0.220 127 G C 0.861 175.756 174.900 -0.008 0.000 1.115 127 G CA 1.370 46.469 45.100 -0.003 0.000 0.757 127 G HN 0.210 8.505 8.290 0.008 0.000 0.560 128 D N 0.211 120.615 120.400 0.006 0.000 2.378 128 D HA -0.042 nan 4.640 nan 0.000 0.227 128 D C 1.924 178.222 176.300 -0.004 0.000 1.012 128 D CA 2.143 56.143 54.000 -0.000 0.000 0.905 128 D CB -0.345 40.496 40.800 0.068 0.000 0.895 128 D HN -0.211 8.002 8.370 0.020 0.169 0.532 129 T N 1.983 116.538 114.554 0.002 0.000 2.803 129 T HA -0.248 nan 4.350 nan 0.000 0.269 129 T C 1.659 176.336 174.700 -0.038 0.000 1.052 129 T CA 3.916 66.016 62.100 -0.000 0.000 1.136 129 T CB -0.397 68.467 68.868 -0.006 0.000 0.864 129 T HN -0.305 7.872 8.240 0.004 0.065 0.467 130 S N -0.578 115.084 115.700 -0.062 0.000 2.561 130 S HA -0.083 nan 4.470 nan 0.000 0.225 130 S C 0.267 174.773 174.600 -0.156 0.000 0.977 130 S CA 0.824 58.972 58.200 -0.086 0.000 0.926 130 S CB 0.192 63.352 63.200 -0.067 0.000 0.769 130 S HN -0.438 7.842 8.310 -0.051 0.000 0.533 131 T N 4.869 119.272 114.554 -0.253 0.000 2.884 131 T HA -0.034 nan 4.350 nan 0.000 0.298 131 T C -0.600 173.736 174.700 -0.606 0.000 0.998 131 T CA 1.333 63.133 62.100 -0.499 0.000 1.124 131 T CB 0.564 68.959 68.868 -0.788 0.000 0.931 131 T HN -0.470 7.460 8.240 -0.204 0.188 0.531 132 I N 5.858 126.132 120.570 -0.494 0.000 2.306 132 I HA 0.101 nan 4.170 nan 0.000 0.288 132 I C -0.782 175.110 176.117 -0.375 0.000 1.036 132 I CA -1.383 59.723 61.300 -0.322 0.000 1.221 132 I CB 0.316 38.224 38.000 -0.152 0.000 1.385 132 I HN 0.167 8.133 8.210 -0.406 0.000 0.472 133 Y N 5.577 125.831 120.300 -0.077 0.000 2.334 133 Y HA 0.062 nan 4.550 nan 0.000 0.325 133 Y C 0.154 176.051 175.900 -0.005 0.000 1.308 133 Y CA -0.311 57.773 58.100 -0.027 0.000 1.389 133 Y CB 1.418 39.850 38.460 -0.047 0.000 1.328 133 Y HN -0.035 8.217 8.280 -0.048 0.000 0.532 134 T N -1.384 113.294 114.554 0.206 0.000 3.123 134 T HA 0.037 nan 4.350 nan 0.000 0.266 134 T C -1.308 173.448 174.700 0.094 0.000 0.873 134 T CA 0.957 63.123 62.100 0.109 0.000 0.854 134 T CB 0.721 69.652 68.868 0.105 0.000 1.254 134 T HN 0.360 8.785 8.240 0.308 0.000 0.570 135 N N 3.296 122.090 118.700 0.157 0.000 2.727 135 N HA 0.248 nan 4.740 nan 0.000 0.252 135 N C -2.401 173.234 175.510 0.209 0.000 1.283 135 N CA -0.175 52.984 53.050 0.181 0.000 0.782 135 N CB 0.744 39.386 38.487 0.258 0.000 1.199 135 N HN -0.403 8.103 8.380 0.211 0.000 0.520 136 c N 2.286 120.887 118.600 0.002 0.000 2.376 136 c HA 0.769 nan 4.570 nan 0.000 0.335 136 c C -1.424 172.471 174.090 -0.324 0.000 1.229 136 c CA -0.801 55.493 56.329 -0.058 0.000 1.867 136 c CB 2.199 44.612 42.510 -0.162 0.000 2.319 136 c HN 0.242 8.415 8.230 -0.094 0.000 0.515 137 W N 1.065 122.286 121.300 -0.131 0.000 2.883 137 W HA 0.492 nan 4.660 nan 0.000 0.335 137 W C -1.848 174.491 176.519 -0.299 0.000 1.083 137 W CA -1.108 56.123 57.345 -0.190 0.000 1.233 137 W CB 2.890 32.222 29.460 -0.213 0.000 1.412 137 W HN 0.845 9.086 8.180 0.103 0.000 0.490 138 V N 2.668 122.505 119.914 -0.128 0.000 2.555 138 V HA 0.767 nan 4.120 nan 0.000 0.302 138 V C -1.518 174.454 176.094 -0.203 0.000 1.038 138 V CA -1.884 60.332 62.300 -0.140 0.000 0.887 138 V CB 2.036 33.830 31.823 -0.048 0.000 0.991 138 V HN 0.650 8.765 8.190 -0.126 0.000 0.434 139 T N 0.362 114.757 114.554 -0.266 0.000 2.883 139 T HA 0.839 nan 4.350 nan 0.000 0.296 139 T C -1.274 173.248 174.700 -0.296 0.000 1.117 139 T CA -2.421 59.451 62.100 -0.381 0.000 1.006 139 T CB 3.636 72.064 68.868 -0.734 0.000 1.191 139 T HN -0.064 8.058 8.240 -0.197 0.000 0.508 140 G N -0.248 108.309 108.800 -0.405 0.000 2.356 140 G HA2 0.169 nan 3.960 nan 0.000 0.300 140 G HA3 0.169 nan 3.960 nan 0.000 0.300 140 G C -1.738 172.920 174.900 -0.403 0.000 1.331 140 G CA 0.459 45.326 45.100 -0.388 0.000 0.905 140 G HN -0.121 7.898 8.290 -0.453 0.000 0.587 141 W N 0.782 121.993 121.300 -0.148 0.000 3.067 141 W HA 0.326 nan 4.660 nan 0.000 0.417 141 W C -0.251 176.193 176.519 -0.125 0.000 1.029 141 W CA -1.480 55.731 57.345 -0.224 0.000 1.992 141 W CB 0.269 29.427 29.460 -0.504 0.000 1.122 141 W HN 0.625 8.907 8.180 0.171 0.000 0.681 142 G N 0.282 109.171 108.800 0.148 0.000 2.535 142 G HA2 0.297 nan 3.960 nan 0.000 0.282 142 G HA3 0.297 nan 3.960 nan 0.000 0.282 142 G C -0.756 174.303 174.900 0.266 0.000 1.350 142 G CA -0.955 44.240 45.100 0.158 0.000 1.039 142 G HN -0.378 8.155 8.290 0.087 -0.190 0.509 143 F N 0.274 120.265 119.950 0.067 0.000 2.602 143 F HA -0.143 nan 4.527 nan 0.000 0.367 143 F C 0.568 176.387 175.800 0.032 0.000 1.126 143 F CA -1.053 56.975 58.000 0.047 0.000 1.321 143 F CB 0.049 39.075 39.000 0.043 0.000 1.094 143 F HN 0.058 8.355 8.300 -0.005 0.000 0.594 144 S N 0.497 116.322 115.700 0.207 0.000 2.593 144 S HA -0.098 nan 4.470 nan 0.000 0.217 144 S C -0.941 173.714 174.600 0.092 0.000 0.966 144 S CA 1.159 59.426 58.200 0.111 0.000 0.914 144 S CB 0.884 64.123 63.200 0.065 0.000 0.776 144 S HN 0.171 8.586 8.310 0.175 0.000 0.523 145 K N -3.747 116.728 120.400 0.124 0.000 2.597 145 K HA 0.116 nan 4.320 nan 0.000 0.282 145 K C -1.724 174.969 176.600 0.156 0.000 0.975 145 K CA -1.376 54.966 56.287 0.093 0.000 0.867 145 K CB 2.448 34.972 32.500 0.040 0.000 1.465 145 K HN -1.066 7.228 8.250 0.193 0.072 0.417 146 E N 1.342 121.622 120.200 0.133 0.000 2.414 146 E HA -0.192 nan 4.350 nan 0.000 0.263 146 E C 0.059 176.746 176.600 0.144 0.000 1.000 146 E CA 1.206 57.708 56.400 0.169 0.000 0.914 146 E CB 0.229 29.993 29.700 0.105 0.000 0.948 146 E HN 0.249 8.665 8.360 0.093 0.000 0.444 147 K N 1.836 122.369 120.400 0.222 0.000 3.974 147 K HA -0.359 nan 4.320 nan 0.000 0.280 147 K C -1.901 174.602 176.600 -0.161 0.000 0.949 147 K CA 0.595 56.917 56.287 0.059 0.000 0.817 147 K CB -1.035 31.491 32.500 0.044 0.000 1.535 147 K HN 0.607 9.086 8.250 0.383 0.000 0.444 151 I N 1.782 122.492 120.570 0.234 0.000 2.598 151 I HA -0.187 nan 4.170 nan 0.000 0.284 151 I C -0.172 176.025 176.117 0.132 0.000 1.140 151 I CA 0.290 61.746 61.300 0.260 0.000 1.420 151 I CB -0.590 37.549 38.000 0.233 0.000 1.387 151 I HN 0.079 8.398 8.210 0.182 0.000 0.553 152 Q N 7.944 127.837 119.800 0.155 0.000 2.312 152 Q HA 0.061 nan 4.340 nan 0.000 0.236 152 Q C -0.453 175.641 176.000 0.156 0.000 0.965 152 Q CA -0.727 55.158 55.803 0.136 0.000 0.894 152 Q CB 0.603 29.428 28.738 0.145 0.000 1.225 152 Q HN -0.171 8.217 8.270 0.197 0.000 0.478 153 N N -0.687 118.086 118.700 0.123 0.000 2.387 153 N HA -0.014 nan 4.740 nan 0.000 0.176 153 N C -1.018 174.631 175.510 0.232 0.000 1.022 153 N CA 1.377 54.483 53.050 0.093 0.000 0.883 153 N CB 0.598 39.105 38.487 0.033 0.000 1.019 153 N HN 0.401 8.837 8.380 0.093 0.000 0.435 154 I N -0.919 119.775 120.570 0.207 0.000 2.353 154 I HA 0.209 nan 4.170 nan 0.000 0.293 154 I C -0.290 175.872 176.117 0.075 0.000 0.992 154 I CA -2.659 58.733 61.300 0.153 0.000 1.268 154 I CB 0.274 38.303 38.000 0.047 0.000 1.387 154 I HN -0.887 7.414 8.210 0.151 0.000 0.478 155 L N 10.186 131.361 121.223 -0.080 0.000 2.667 155 L HA -0.214 nan 4.340 nan 0.000 0.278 155 L C -1.477 175.197 176.870 -0.328 0.000 1.217 155 L CA 1.192 55.645 54.840 -0.645 0.000 0.935 155 L CB 0.079 41.765 42.059 -0.622 0.000 1.193 155 L HN 0.625 8.921 8.230 0.110 0.000 0.493 156 Q N 5.693 125.304 119.800 -0.315 0.000 2.221 156 Q HA 0.612 nan 4.340 nan 0.000 0.242 156 Q C -1.152 174.767 176.000 -0.135 0.000 0.940 156 Q CA -1.562 54.160 55.803 -0.135 0.000 0.896 156 Q CB 1.797 30.484 28.738 -0.084 0.000 1.226 156 Q HN 0.093 8.095 8.270 -0.447 0.000 0.463 157 K N -3.257 117.149 120.400 0.009 0.000 2.498 157 K HA 0.746 nan 4.320 nan 0.000 0.254 157 K C -2.508 174.220 176.600 0.214 0.000 0.933 157 K CA -1.410 54.925 56.287 0.079 0.000 0.806 157 K CB 3.928 36.620 32.500 0.320 0.000 1.301 157 K HN 0.241 8.531 8.250 0.066 0.000 0.432 158 V N 0.879 120.884 119.914 0.153 0.000 2.932 158 V HA 0.316 nan 4.120 nan 0.000 0.307 158 V C -2.614 173.177 176.094 -0.505 0.000 1.147 158 V CA -1.414 60.854 62.300 -0.054 0.000 0.951 158 V CB 4.310 36.105 31.823 -0.046 0.000 1.031 158 V HN 0.351 8.599 8.190 0.096 0.000 0.426 159 N N 6.168 124.305 118.700 -0.938 0.000 2.414 159 N HA 0.557 nan 4.740 nan 0.000 0.256 159 N C -1.116 174.099 175.510 -0.491 0.000 1.029 159 N CA 0.018 52.262 53.050 -1.343 0.000 0.948 159 N CB 0.643 38.465 38.487 -1.107 0.000 1.102 159 N HN 0.356 8.393 8.380 -0.572 0.000 0.496 160 I N 5.267 125.567 120.570 -0.451 0.000 2.582 160 I HA 0.393 nan 4.170 nan 0.000 0.292 160 I C -2.636 173.266 176.117 -0.359 0.000 1.066 160 I CA -3.617 57.510 61.300 -0.287 0.000 1.053 160 I CB 3.225 41.103 38.000 -0.203 0.000 1.241 160 I HN 0.713 8.453 8.210 -0.597 0.112 0.421 161 P HA 0.210 nan 4.420 nan 0.000 0.285 161 P C -1.506 175.627 177.300 -0.278 0.000 1.259 161 P CA -0.692 62.201 63.100 -0.344 0.000 0.794 161 P CB 0.556 32.016 31.700 -0.399 0.000 0.940 162 L N -0.088 121.026 121.223 -0.182 0.000 2.453 162 L HA 0.347 nan 4.340 nan 0.000 0.261 162 L C 0.091 176.894 176.870 -0.112 0.000 1.179 162 L CA 0.060 54.820 54.840 -0.133 0.000 0.813 162 L CB 0.664 42.676 42.059 -0.077 0.000 1.110 162 L HN -0.092 8.048 8.230 -0.150 0.000 0.466 163 V N 2.012 121.877 119.914 -0.082 0.000 2.864 163 V HA 0.386 nan 4.120 nan 0.000 0.314 163 V C -1.073 175.000 176.094 -0.035 0.000 1.073 163 V CA -1.751 60.514 62.300 -0.060 0.000 0.956 163 V CB 3.870 35.660 31.823 -0.054 0.000 1.023 163 V HN 0.583 8.641 8.190 -0.072 0.088 0.435 164 T N 2.776 117.314 114.554 -0.026 0.000 2.860 164 T HA 0.077 nan 4.350 nan 0.000 0.299 164 T C 0.903 175.599 174.700 -0.006 0.000 1.045 164 T CA -0.619 61.471 62.100 -0.017 0.000 1.071 164 T CB 1.248 70.107 68.868 -0.016 0.000 0.985 164 T HN -0.083 8.141 8.240 -0.027 0.000 0.537 165 N N 1.748 120.447 118.700 -0.003 0.000 2.381 165 N HA -0.205 nan 4.740 nan 0.000 0.182 165 N C 2.063 177.585 175.510 0.020 0.000 1.025 165 N CA 2.568 55.621 53.050 0.006 0.000 0.888 165 N CB -0.218 38.272 38.487 0.005 0.000 0.965 165 N HN 0.435 8.811 8.380 -0.006 0.000 0.438 166 E N -0.447 119.762 120.200 0.016 0.000 2.051 166 E HA -0.220 nan 4.350 nan 0.000 0.189 166 E C 1.925 178.542 176.600 0.028 0.000 0.979 166 E CA 3.298 59.711 56.400 0.022 0.000 0.803 166 E CB -0.243 29.464 29.700 0.012 0.000 0.761 166 E HN 0.250 8.577 8.360 0.007 0.037 0.451 167 E N 0.388 120.599 120.200 0.018 0.000 2.051 167 E HA -0.277 nan 4.350 nan 0.000 0.192 167 E C 2.377 179.002 176.600 0.041 0.000 0.991 167 E CA 2.607 59.019 56.400 0.019 0.000 0.799 167 E CB -0.247 29.455 29.700 0.003 0.000 0.748 167 E HN -0.587 7.779 8.360 0.009 0.000 0.449 168 c N -1.026 117.604 118.600 0.050 0.000 2.413 168 c HA -0.239 nan 4.570 nan 0.000 0.277 168 c C 2.652 176.843 174.090 0.168 0.000 1.265 168 c CA 2.786 59.176 56.329 0.103 0.000 1.752 168 c CB -1.387 41.153 42.510 0.049 0.000 1.998 168 c HN 0.206 8.453 8.230 0.029 0.000 0.489 169 Q N 0.753 120.623 119.800 0.117 0.000 2.124 169 Q HA -0.311 nan 4.340 nan 0.000 0.202 169 Q C 1.639 177.722 176.000 0.139 0.000 0.977 169 Q CA 2.635 58.522 55.803 0.140 0.000 0.850 169 Q CB -0.538 28.254 28.738 0.090 0.000 0.901 169 Q HN 0.008 8.140 8.270 0.076 0.184 0.429 170 K N -3.496 116.957 120.400 0.089 0.000 2.362 170 K HA -0.209 nan 4.320 nan 0.000 0.200 170 K C 2.245 178.873 176.600 0.046 0.000 1.046 170 K CA 2.153 58.476 56.287 0.060 0.000 0.952 170 K CB -0.187 32.332 32.500 0.033 0.000 0.753 170 K HN -0.455 7.758 8.250 0.072 0.081 0.466 171 R N -4.823 115.710 120.500 0.054 0.000 2.280 171 R HA 0.051 nan 4.340 nan 0.000 0.195 171 R C -0.353 175.841 176.300 -0.176 0.000 0.935 171 R CA -1.262 54.795 56.100 -0.071 0.000 1.033 171 R CB 0.144 30.373 30.300 -0.118 0.000 0.964 171 R HN -0.488 7.679 8.270 0.109 0.168 0.489 172 Y N -1.612 118.766 120.300 0.130 0.000 2.421 172 Y HA 0.112 nan 4.550 nan 0.000 0.339 172 Y C -0.947 175.120 175.900 0.277 0.000 0.996 172 Y CA -0.247 58.026 58.100 0.288 0.000 1.046 172 Y CB 3.314 41.958 38.460 0.307 0.000 1.226 172 Y HN -0.695 7.581 8.280 0.270 0.166 0.445 173 D N 1.688 122.102 120.400 0.024 0.000 2.911 173 D HA -0.420 nan 4.640 nan 0.000 0.201 173 D C -0.646 175.416 176.300 -0.397 0.000 1.109 173 D CA 2.651 56.498 54.000 -0.257 0.000 0.986 173 D CB -0.546 39.974 40.800 -0.465 0.000 1.078 173 D HN 0.730 9.194 8.370 0.157 0.000 0.384 174 Y N -1.794 118.591 120.300 0.143 0.000 2.602 174 Y HA 0.143 nan 4.550 nan 0.000 0.342 174 Y C -1.595 174.373 175.900 0.114 0.000 1.029 174 Y CA -1.460 56.715 58.100 0.126 0.000 1.080 174 Y CB 2.944 41.554 38.460 0.250 0.000 1.284 174 Y HN -0.275 8.065 8.280 0.253 0.092 0.485 175 K N 0.231 120.781 120.400 0.250 0.000 2.425 175 K HA 0.270 nan 4.320 nan 0.000 0.259 175 K C -1.349 175.342 176.600 0.151 0.000 0.978 175 K CA -0.870 55.508 56.287 0.152 0.000 0.883 175 K CB 0.578 33.125 32.500 0.077 0.000 1.110 175 K HN 0.253 8.663 8.250 0.267 0.000 0.436 176 I N 6.375 127.025 120.570 0.133 0.000 2.312 176 I HA 0.097 nan 4.170 nan 0.000 0.291 176 I C 0.259 176.405 176.117 0.049 0.000 1.031 176 I CA -1.064 60.281 61.300 0.076 0.000 1.293 176 I CB -1.436 36.589 38.000 0.042 0.000 1.403 176 I HN -0.017 8.531 8.210 0.138 -0.255 0.484 177 T N 5.574 120.149 114.554 0.035 0.000 2.893 177 T HA 0.454 nan 4.350 nan 0.000 0.279 177 T C 0.677 175.387 174.700 0.017 0.000 0.991 177 T CA -1.443 60.671 62.100 0.023 0.000 0.950 177 T CB 2.048 70.924 68.868 0.014 0.000 1.223 177 T HN -0.356 7.905 8.240 0.036 0.000 0.585 178 Q N -2.500 117.306 119.800 0.010 0.000 2.297 178 Q HA -0.166 nan 4.340 nan 0.000 0.204 178 Q C 0.972 176.975 176.000 0.005 0.000 0.962 178 Q CA 2.552 58.356 55.803 0.003 0.000 0.879 178 Q CB -0.192 28.542 28.738 -0.007 0.000 0.947 178 Q HN 0.480 8.756 8.270 0.009 0.000 0.462 179 R N -3.240 117.269 120.500 0.014 0.000 2.320 179 R HA 0.041 nan 4.340 nan 0.000 0.211 179 R C -0.752 175.631 176.300 0.138 0.000 0.931 179 R CA -1.245 54.885 56.100 0.050 0.000 1.071 179 R CB -0.390 29.937 30.300 0.044 0.000 1.025 179 R HN -0.655 7.581 8.270 0.014 0.042 0.495 180 M N -1.544 118.099 119.600 0.071 0.000 2.598 180 M HA 0.470 nan 4.480 nan 0.000 0.317 180 M C -1.871 174.446 176.300 0.028 0.000 1.179 180 M CA -0.468 54.859 55.300 0.047 0.000 0.936 180 M CB 3.953 36.553 32.600 0.000 0.000 1.713 180 M HN -0.735 7.495 8.290 0.042 0.086 0.460 181 V N 1.357 121.292 119.914 0.035 0.000 2.789 181 V HA 0.596 nan 4.120 nan 0.000 0.311 181 V C -2.573 173.554 176.094 0.056 0.000 1.073 181 V CA -1.980 60.336 62.300 0.027 0.000 0.921 181 V CB 4.365 36.199 31.823 0.018 0.000 1.009 181 V HN 0.529 8.752 8.190 0.055 0.000 0.426 182 c N 6.690 125.297 118.600 0.012 0.000 2.493 182 c HA 1.002 nan 4.570 nan 0.000 0.326 182 c C -1.891 172.198 174.090 -0.002 0.000 1.200 182 c CA -2.221 54.121 56.329 0.021 0.000 1.739 182 c CB 3.024 45.509 42.510 -0.042 0.000 2.300 182 c HN 0.705 8.929 8.230 -0.011 0.000 0.500 183 A N 1.504 124.348 122.820 0.041 0.000 2.488 183 A HA 0.813 nan 4.320 nan 0.000 0.298 183 A C -2.680 174.876 177.584 -0.046 0.000 1.044 183 A CA -0.566 51.433 52.037 -0.064 0.000 0.693 183 A CB 3.267 22.160 19.000 -0.177 0.000 1.272 183 A HN 0.491 8.726 8.150 0.141 0.000 0.402 184 Y N 1.214 121.495 120.300 -0.033 0.000 2.403 184 Y HA -0.012 nan 4.550 nan 0.000 0.323 184 Y C 0.652 176.537 175.900 -0.025 0.000 1.226 184 Y CA -1.568 56.512 58.100 -0.033 0.000 1.235 184 Y CB 2.320 40.758 38.460 -0.037 0.000 1.248 184 Y HN 0.221 8.633 8.280 0.220 0.000 0.489 185 K N 0.906 121.379 120.400 0.122 0.000 2.699 185 K HA -0.214 nan 4.320 nan 0.000 0.205 185 K C -0.652 175.985 176.600 0.063 0.000 1.008 185 K CA 0.328 56.651 56.287 0.060 0.000 1.100 185 K CB -0.870 31.656 32.500 0.043 0.000 0.878 185 K HN 0.637 8.969 8.250 0.138 0.000 0.496 190 A N -1.402 121.445 122.820 0.045 0.000 2.259 190 A HA 0.625 nan 4.320 nan 0.000 0.278 190 A C -1.799 175.777 177.584 -0.014 0.000 1.107 190 A CA -0.804 51.242 52.037 0.016 0.000 0.828 190 A CB 1.560 20.568 19.000 0.013 0.000 1.111 190 A HN 0.315 8.505 8.150 0.066 0.000 0.498 191 c N -2.904 115.676 118.600 -0.034 0.000 3.314 191 c HA 0.294 nan 4.570 nan 0.000 0.344 191 c C -1.486 172.496 174.090 -0.180 0.000 1.461 191 c CA -1.034 55.255 56.329 -0.067 0.000 1.249 191 c CB 3.605 46.125 42.510 0.016 0.000 1.632 191 c HN -0.008 8.404 8.230 -0.039 -0.205 0.452 192 K N 2.058 122.240 120.400 -0.364 0.000 2.543 192 K HA -0.338 nan 4.320 nan 0.000 0.279 192 K C 0.577 176.831 176.600 -0.576 0.000 1.001 192 K CA 2.562 58.498 56.287 -0.584 0.000 1.088 192 K CB 0.024 31.889 32.500 -1.058 0.000 0.863 192 K HN 0.580 8.648 8.250 -0.303 0.000 0.488 193 G N 5.387 114.043 108.800 -0.240 0.000 2.234 193 G HA2 -0.428 nan 3.960 nan 0.000 0.235 193 G HA3 -0.428 nan 3.960 nan 0.000 0.235 193 G C 0.902 175.911 174.900 0.181 0.000 0.997 193 G CA 1.306 46.418 45.100 0.020 0.000 0.623 193 G HN 0.900 9.079 8.290 -0.185 0.000 0.514 194 D N 1.751 122.181 120.400 0.051 0.000 2.323 194 D HA 0.045 nan 4.640 nan 0.000 0.209 194 D C 0.271 176.592 176.300 0.034 0.000 0.973 194 D CA 1.515 55.551 54.000 0.061 0.000 0.874 194 D CB 0.077 40.883 40.800 0.009 0.000 0.930 194 D HN 0.007 8.253 8.370 -0.043 0.098 0.521 195 S N -1.063 114.629 115.700 -0.013 0.000 2.599 195 S HA -0.415 nan 4.470 nan 0.000 0.303 195 S C 1.147 175.695 174.600 -0.087 0.000 1.267 195 S CA 2.584 60.750 58.200 -0.058 0.000 1.055 195 S CB -0.164 62.966 63.200 -0.118 0.000 0.790 195 S HN -0.391 7.860 8.310 -0.024 0.045 0.500 196 G N 4.723 113.476 108.800 -0.079 0.000 2.225 196 G HA2 -0.421 nan 3.960 nan 0.000 0.254 196 G HA3 -0.421 nan 3.960 nan 0.000 0.254 196 G C -0.709 174.214 174.900 0.037 0.000 0.988 196 G CA 0.349 45.418 45.100 -0.052 0.000 0.625 196 G HN 0.708 8.961 8.290 -0.061 0.000 0.527 197 G N 0.416 109.253 108.800 0.061 0.000 2.588 197 G HA2 0.384 nan 3.960 nan 0.000 0.281 197 G HA3 0.384 nan 3.960 nan 0.000 0.281 197 G C -2.752 172.202 174.900 0.090 0.000 1.236 197 G CA -2.210 42.946 45.100 0.093 0.000 0.969 197 G HN -0.372 7.879 8.290 0.045 0.065 0.504 198 P HA 0.190 nan 4.420 nan 0.000 0.279 198 P C -2.115 175.175 177.300 -0.016 0.000 1.239 198 P CA -0.456 62.672 63.100 0.046 0.000 0.789 198 P CB 1.029 32.799 31.700 0.117 0.000 0.933 199 L N 3.250 124.418 121.223 -0.091 0.000 2.345 199 L HA 0.649 nan 4.340 nan 0.000 0.274 199 L C -1.996 174.746 176.870 -0.212 0.000 0.999 199 L CA -0.874 53.825 54.840 -0.233 0.000 0.849 199 L CB 1.663 43.407 42.059 -0.524 0.000 1.220 199 L HN -0.138 8.045 8.230 -0.079 0.000 0.422 200 V N 2.001 121.829 119.914 -0.143 0.000 2.630 200 V HA 0.809 nan 4.120 nan 0.000 0.305 200 V C -1.654 174.400 176.094 -0.067 0.000 1.046 200 V CA -3.350 58.869 62.300 -0.136 0.000 0.934 200 V CB 2.434 34.233 31.823 -0.039 0.000 1.003 200 V HN 0.773 8.903 8.190 -0.100 0.000 0.451 201 c N 3.633 122.143 118.600 -0.149 0.000 2.547 201 c HA 0.602 nan 4.570 nan 0.000 0.313 201 c C -1.307 172.805 174.090 0.037 0.000 1.191 201 c CA -1.159 55.140 56.329 -0.049 0.000 1.474 201 c CB 3.168 45.528 42.510 -0.250 0.000 2.081 201 c HN 0.525 8.601 8.230 -0.256 0.000 0.476 202 K N 3.909 124.414 120.400 0.174 0.000 2.273 202 K HA 0.034 nan 4.320 nan 0.000 0.287 202 K C -1.575 175.156 176.600 0.218 0.000 1.089 202 K CA -0.481 55.905 56.287 0.164 0.000 0.909 202 K CB 0.568 33.165 32.500 0.161 0.000 1.123 202 K HN -0.006 8.388 8.250 0.240 0.000 0.473 203 H N 7.390 126.529 119.070 0.116 0.000 2.609 203 H HA 0.149 nan 4.556 nan 0.000 0.344 203 H C -1.005 174.381 175.328 0.096 0.000 1.040 203 H CA -0.193 55.951 56.048 0.160 0.000 1.216 203 H CB 1.964 31.902 29.762 0.295 0.000 1.529 203 H HN 0.544 8.856 8.280 0.214 0.097 0.519 204 N N 6.945 125.448 118.700 -0.328 0.000 2.705 204 N HA -0.357 nan 4.740 nan 0.000 0.255 204 N C -0.546 174.927 175.510 -0.062 0.000 1.008 204 N CA 0.393 53.317 53.050 -0.210 0.000 0.742 204 N CB -0.558 37.802 38.487 -0.211 0.000 0.906 204 N HN 0.455 8.542 8.380 -0.488 0.000 0.541 209 L N 3.875 124.906 121.223 -0.320 0.000 2.407 209 L HA 0.047 nan 4.340 nan 0.000 0.282 209 L C -1.041 175.691 176.870 -0.230 0.000 1.110 209 L CA 0.668 55.341 54.840 -0.278 0.000 0.863 209 L CB 0.056 41.978 42.059 -0.229 0.000 1.207 209 L HN 0.310 8.366 8.230 -0.291 0.000 0.454 210 V N 7.552 127.296 119.914 -0.283 0.000 2.685 210 V HA 0.233 nan 4.120 nan 0.000 0.244 210 V C -0.650 175.360 176.094 -0.139 0.000 1.054 210 V CA 1.322 63.458 62.300 -0.273 0.000 1.076 210 V CB 1.177 32.711 31.823 -0.480 0.000 0.725 210 V HN 0.607 8.616 8.190 -0.302 0.000 0.467 211 G N -3.600 105.115 108.800 -0.141 0.000 2.642 211 G HA2 0.744 nan 3.960 nan 0.000 0.293 211 G HA3 0.744 nan 3.960 nan 0.000 0.293 211 G C -3.117 171.808 174.900 0.042 0.000 1.341 211 G CA -1.024 44.057 45.100 -0.031 0.000 0.916 211 G HN -0.427 7.750 8.290 -0.188 0.000 0.474 212 I N -0.079 120.566 120.570 0.126 0.000 2.355 212 I HA 0.275 nan 4.170 nan 0.000 0.288 212 I C -0.444 175.786 176.117 0.188 0.000 0.999 212 I CA -1.491 59.881 61.300 0.119 0.000 1.163 212 I CB 1.884 39.906 38.000 0.037 0.000 1.316 212 I HN 0.423 8.713 8.210 0.133 0.000 0.454 213 T N 10.243 124.918 114.554 0.202 0.000 2.822 213 T HA -0.168 nan 4.350 nan 0.000 0.288 213 T C -0.303 174.320 174.700 -0.127 0.000 0.991 213 T CA 2.641 64.704 62.100 -0.062 0.000 1.176 213 T CB -0.633 68.243 68.868 0.014 0.000 0.951 213 T HN 0.333 8.697 8.240 0.208 0.000 0.526 214 S N 6.499 122.029 115.700 -0.284 0.000 3.249 214 S HA 0.594 nan 4.470 nan 0.000 0.237 214 S C -1.214 173.418 174.600 0.052 0.000 1.007 214 S CA -0.004 58.177 58.200 -0.031 0.000 0.811 214 S CB 1.671 64.862 63.200 -0.015 0.000 0.832 214 S HN 0.250 8.171 8.310 -0.648 0.000 0.573 215 W N -1.430 119.677 121.300 -0.322 0.000 2.989 215 W HA 0.235 nan 4.660 nan 0.000 0.344 215 W C -3.063 173.265 176.519 -0.319 0.000 1.233 215 W CA 0.248 57.414 57.345 -0.298 0.000 1.187 215 W CB 1.904 31.171 29.460 -0.322 0.000 1.443 215 W HN -0.128 7.714 8.180 -0.563 0.000 0.573 216 G N -1.462 107.357 108.800 0.033 0.000 2.673 216 G HA2 0.015 nan 3.960 nan 0.000 0.292 216 G HA3 0.015 nan 3.960 nan 0.000 0.292 216 G C -2.042 173.020 174.900 0.271 0.000 1.450 216 G CA -0.322 44.744 45.100 -0.057 0.000 0.837 216 G HN -0.234 8.240 8.290 0.307 0.000 0.505 220 c N 2.554 121.193 118.600 0.065 0.000 3.421 220 c HA 0.226 nan 4.570 nan 0.000 0.194 220 c C -1.587 172.533 174.090 0.050 0.000 1.418 220 c CA -0.560 55.801 56.329 0.053 0.000 1.226 220 c CB -0.596 41.955 42.510 0.068 0.000 1.875 220 c HN 0.068 8.605 8.230 0.067 -0.267 0.561 221 R N -1.732 118.784 120.500 0.028 0.000 3.466 221 R HA 0.127 nan 4.340 nan 0.000 0.262 221 R C -2.021 174.284 176.300 0.008 0.000 0.997 221 R CA -0.349 55.759 56.100 0.014 0.000 0.978 221 R CB 3.218 33.522 30.300 0.006 0.000 1.256 221 R HN 0.032 8.320 8.270 0.031 0.000 0.536 222 R N 2.739 123.241 120.500 0.004 0.000 2.537 222 R HA -0.237 nan 4.340 nan 0.000 0.281 222 R C 0.466 176.755 176.300 -0.018 0.000 0.988 222 R CA 1.441 57.543 56.100 0.003 0.000 1.077 222 R CB -0.178 30.122 30.300 -0.000 0.000 0.932 222 R HN 0.402 8.674 8.270 0.003 0.000 0.409 223 E N 2.275 122.467 120.200 -0.013 0.000 2.586 223 E HA -0.364 nan 4.350 nan 0.000 0.259 223 E C -1.230 175.313 176.600 -0.095 0.000 1.107 223 E CA 1.900 58.276 56.400 -0.039 0.000 0.754 223 E CB -2.000 27.675 29.700 -0.043 0.000 1.335 223 E HN 0.407 8.668 8.360 0.009 0.105 0.411 224 Q N -2.489 117.265 119.800 -0.077 0.000 3.064 224 Q HA 0.405 nan 4.340 nan 0.000 0.258 224 Q C -2.808 173.201 176.000 0.013 0.000 0.972 224 Q CA -2.831 52.897 55.803 -0.126 0.000 0.761 224 Q CB 0.630 29.297 28.738 -0.118 0.000 1.281 224 Q HN -0.751 7.470 8.270 -0.029 0.032 0.455 225 P HA 0.106 nan 4.420 nan 0.000 0.271 225 P C -0.363 176.962 177.300 0.042 0.000 1.218 225 P CA -0.470 62.670 63.100 0.066 0.000 0.780 225 P CB 1.030 32.757 31.700 0.045 0.000 0.901 226 G N 0.812 109.600 108.800 -0.020 0.000 2.527 226 G HA2 0.205 nan 3.960 nan 0.000 0.248 226 G HA3 0.205 nan 3.960 nan 0.000 0.248 226 G C -1.693 172.953 174.900 -0.422 0.000 1.231 226 G CA -0.635 44.317 45.100 -0.247 0.000 0.838 226 G HN -0.122 8.199 8.290 0.051 0.000 0.570 227 V N 1.603 120.993 119.914 -0.872 0.000 2.581 227 V HA 0.761 nan 4.120 nan 0.000 0.303 227 V C -1.041 174.553 176.094 -0.833 0.000 1.041 227 V CA -0.950 60.834 62.300 -0.861 0.000 0.907 227 V CB 1.813 32.673 31.823 -1.606 0.000 0.994 227 V HN 0.568 8.172 8.190 -0.977 0.000 0.442 228 Y N 3.524 123.654 120.300 -0.283 0.000 2.553 228 Y HA 0.420 nan 4.550 nan 0.000 0.347 228 Y C -0.522 175.323 175.900 -0.092 0.000 1.019 228 Y CA -2.235 55.773 58.100 -0.153 0.000 1.032 228 Y CB 4.249 42.635 38.460 -0.123 0.000 1.284 228 Y HN 0.876 9.123 8.280 -0.054 0.000 0.466 229 T N 4.821 119.424 114.554 0.082 0.000 2.870 229 T HA 0.020 nan 4.350 nan 0.000 0.300 229 T C -0.941 173.830 174.700 0.119 0.000 0.989 229 T CA 1.104 63.239 62.100 0.059 0.000 1.139 229 T CB -0.069 68.755 68.868 -0.074 0.000 0.920 229 T HN 0.453 8.733 8.240 0.067 0.000 0.537 230 K N 7.727 128.234 120.400 0.178 0.000 2.292 230 K HA 0.111 nan 4.320 nan 0.000 0.290 230 K C 1.013 177.750 176.600 0.227 0.000 1.083 230 K CA -0.495 55.885 56.287 0.154 0.000 0.918 230 K CB 0.265 32.835 32.500 0.116 0.000 1.089 230 K HN 0.012 8.296 8.250 0.225 0.101 0.473 231 V N 6.279 126.285 119.914 0.154 0.000 2.490 231 V HA -0.385 nan 4.120 nan 0.000 0.250 231 V C 1.487 177.688 176.094 0.178 0.000 1.061 231 V CA 3.811 66.221 62.300 0.183 0.000 1.064 231 V CB -0.703 31.167 31.823 0.078 0.000 0.670 231 V HN 0.399 8.638 8.190 0.082 0.000 0.461 232 A N -1.640 121.245 122.820 0.108 0.000 1.940 232 A HA -0.326 nan 4.320 nan 0.000 0.219 232 A C 2.363 179.973 177.584 0.044 0.000 1.176 232 A CA 3.162 55.243 52.037 0.073 0.000 0.631 232 A CB -0.877 18.159 19.000 0.060 0.000 0.814 232 A HN 0.390 8.594 8.150 0.088 0.000 0.446 233 E N -2.811 117.393 120.200 0.007 0.000 2.478 233 E HA -0.193 nan 4.350 nan 0.000 0.198 233 E C 1.001 177.370 176.600 -0.384 0.000 1.046 233 E CA 1.835 58.129 56.400 -0.176 0.000 0.870 233 E CB -0.346 29.202 29.700 -0.253 0.000 0.818 233 E HN -0.303 8.079 8.360 0.053 0.010 0.527 234 Y N -2.674 117.684 120.300 0.096 0.000 2.500 234 Y HA 0.183 nan 4.550 nan 0.000 0.246 234 Y C 0.665 176.703 175.900 0.231 0.000 1.146 234 Y CA -0.508 57.697 58.100 0.175 0.000 1.230 234 Y CB 0.576 39.126 38.460 0.150 0.000 1.214 234 Y HN -0.091 8.113 8.280 0.196 0.194 0.526 235 M N 0.928 120.655 119.600 0.212 0.000 2.202 235 M HA -0.404 nan 4.480 nan 0.000 0.262 235 M C 1.790 178.163 176.300 0.121 0.000 1.063 235 M CA 2.438 57.827 55.300 0.149 0.000 1.097 235 M CB -1.273 31.375 32.600 0.079 0.000 1.382 235 M HN -0.769 7.489 8.290 0.146 0.119 0.413 236 D N -0.611 119.861 120.400 0.120 0.000 2.144 236 D HA -0.232 nan 4.640 nan 0.000 0.200 236 D C 2.046 178.425 176.300 0.132 0.000 0.978 236 D CA 3.726 57.781 54.000 0.092 0.000 0.833 236 D CB -0.712 40.133 40.800 0.074 0.000 0.961 236 D HN 0.235 8.668 8.370 0.105 0.000 0.470 237 W N 1.350 122.677 121.300 0.045 0.000 2.381 237 W HA -0.247 nan 4.660 nan 0.000 0.301 237 W C 1.530 178.055 176.519 0.009 0.000 1.205 237 W CA 3.479 60.858 57.345 0.055 0.000 1.285 237 W CB 0.176 29.759 29.460 0.204 0.000 1.133 237 W HN -0.952 7.481 8.180 0.421 0.000 0.521 238 I N -0.648 119.988 120.570 0.111 0.000 2.179 238 I HA -0.672 nan 4.170 nan 0.000 0.242 238 I C 1.853 177.770 176.117 -0.333 0.000 1.088 238 I CA 4.686 65.868 61.300 -0.197 0.000 1.357 238 I CB -0.029 37.999 38.000 0.046 0.000 1.051 238 I HN 0.259 8.694 8.210 0.375 0.000 0.409 239 L N -1.812 119.303 121.223 -0.179 0.000 2.017 239 L HA -0.480 nan 4.340 nan 0.000 0.208 239 L C 2.163 178.906 176.870 -0.212 0.000 1.073 239 L CA 3.236 57.968 54.840 -0.179 0.000 0.745 239 L CB -0.560 41.447 42.059 -0.087 0.000 0.894 239 L HN -0.373 7.815 8.230 -0.071 0.000 0.432 240 E N -1.435 118.647 120.200 -0.196 0.000 2.110 240 E HA -0.362 nan 4.350 nan 0.000 0.193 240 E C 2.729 179.151 176.600 -0.297 0.000 0.988 240 E CA 2.848 59.128 56.400 -0.199 0.000 0.804 240 E CB -0.602 29.012 29.700 -0.143 0.000 0.745 240 E HN -0.052 8.221 8.360 -0.146 0.000 0.458 241 K N -2.165 117.938 120.400 -0.496 0.000 2.186 241 K HA 0.012 nan 4.320 nan 0.000 0.202 241 K C 2.908 179.194 176.600 -0.523 0.000 1.052 241 K CA 1.754 57.723 56.287 -0.530 0.000 0.965 241 K CB -0.286 31.709 32.500 -0.841 0.000 0.746 241 K HN 0.082 7.967 8.250 -0.607 0.000 0.457 242 T N -2.646 111.488 114.554 -0.701 0.000 2.985 242 T HA -0.095 nan 4.350 nan 0.000 0.266 242 T C 2.006 176.514 174.700 -0.320 0.000 1.076 242 T CA 3.206 64.768 62.100 -0.896 0.000 1.135 242 T CB -0.316 67.799 68.868 -1.255 0.000 0.890 242 T HN 0.057 7.897 8.240 -0.666 0.000 0.480 243 Q N 0.640 120.299 119.800 -0.235 0.000 2.123 243 Q HA -0.101 nan 4.340 nan 0.000 0.196 243 Q C 1.796 177.761 176.000 -0.058 0.000 0.958 243 Q CA 1.847 57.587 55.803 -0.105 0.000 0.841 243 Q CB -0.164 28.514 28.738 -0.100 0.000 0.915 243 Q HN -0.352 7.742 8.270 -0.293 0.000 0.455 244 S N -1.008 114.640 115.700 -0.087 0.000 2.359 244 S HA -0.220 nan 4.470 nan 0.000 0.224 244 S C 0.621 175.222 174.600 0.003 0.000 1.035 244 S CA 2.242 60.414 58.200 -0.047 0.000 1.018 244 S CB 0.428 63.585 63.200 -0.071 0.000 0.876 244 S HN -0.360 7.864 8.310 -0.143 0.000 0.448 245 S N 0.000 115.725 115.700 0.041 0.000 2.498 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S CA 0.000 58.280 58.200 0.133 0.000 1.107 245 S CB 0.000 63.389 63.200 0.315 0.000 0.593 245 S HN 0.000 8.312 8.310 0.003 0.000 0.517