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 1zgp_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSMVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.536 175.510 0.044 0.000 1.280 6 N CA 0.000 53.076 53.050 0.044 0.000 0.885 6 N CB 0.000 38.510 38.487 0.038 0.000 1.341 7 V N -1.039 118.906 119.914 0.051 0.000 2.788 7 V HA 0.339 4.457 4.120 -0.004 0.000 0.251 7 V C 0.712 176.804 176.094 -0.003 0.000 1.068 7 V CA 0.834 63.146 62.300 0.020 0.000 1.090 7 V CB -0.423 31.421 31.823 0.034 0.000 0.710 7 V HN 0.567 nan 8.190 nan 0.000 0.467 8 I N 2.243 122.852 120.570 0.065 0.000 2.281 8 I HA 0.289 4.456 4.170 -0.004 0.000 0.293 8 I C 0.616 176.845 176.117 0.186 0.000 1.085 8 I CA 0.263 61.609 61.300 0.076 0.000 1.257 8 I CB 0.339 38.366 38.000 0.045 0.000 1.430 8 I HN 0.156 nan 8.210 nan 0.000 0.489 9 K N 3.661 124.134 120.400 0.122 0.000 2.140 9 K HA 0.133 4.451 4.320 -0.004 0.000 0.237 9 K C 1.030 177.790 176.600 0.267 0.000 1.045 9 K CA -0.507 55.880 56.287 0.167 0.000 0.896 9 K CB 0.719 33.286 32.500 0.111 0.000 1.122 9 K HN 0.338 nan 8.250 nan 0.000 0.503 10 E N 0.209 120.557 120.200 0.247 0.000 2.153 10 E HA -0.102 4.246 4.350 -0.004 0.000 0.194 10 E C -0.637 176.167 176.600 0.339 0.000 0.988 10 E CA 1.153 57.726 56.400 0.289 0.000 0.811 10 E CB 0.091 29.904 29.700 0.187 0.000 0.746 10 E HN 0.349 nan 8.360 nan 0.000 0.466 11 F N 0.270 120.304 119.950 0.141 0.000 2.518 11 F HA 0.491 5.016 4.527 -0.003 0.000 0.323 11 F C -1.195 174.697 175.800 0.153 0.000 1.129 11 F CA -0.954 57.137 58.000 0.153 0.000 0.920 11 F CB 1.154 40.224 39.000 0.116 0.000 1.160 11 F HN -0.259 nan 8.300 nan 0.000 0.440 12 M N 6.064 125.481 119.600 -0.304 0.000 2.386 12 M HA 0.466 4.944 4.480 -0.004 0.000 0.293 12 M C -0.711 175.496 176.300 -0.156 0.000 1.120 12 M CA -0.497 54.721 55.300 -0.136 0.000 0.909 12 M CB 2.704 35.379 32.600 0.124 0.000 1.661 12 M HN 0.616 nan 8.290 nan 0.000 0.452 13 R N 1.671 122.116 120.500 -0.091 0.000 2.668 13 R HA 0.862 5.200 4.340 -0.004 0.000 0.279 13 R C -1.127 175.299 176.300 0.210 0.000 0.976 13 R CA -0.471 55.609 56.100 -0.033 0.000 0.978 13 R CB 1.964 32.218 30.300 -0.077 0.000 1.133 13 R HN 0.644 nan 8.270 nan 0.000 0.484 14 F N -1.475 118.480 119.950 0.010 0.000 2.613 14 F HA 0.596 5.121 4.527 -0.003 0.000 0.310 14 F C -1.149 174.614 175.800 -0.062 0.000 1.085 14 F CA -1.191 56.775 58.000 -0.057 0.000 0.945 14 F CB 1.565 40.464 39.000 -0.169 0.000 1.298 14 F HN 0.074 nan 8.300 nan 0.000 0.455 15 K N 2.420 122.916 120.400 0.160 0.000 2.345 15 K HA 0.716 5.034 4.320 -0.004 0.000 0.255 15 K C -1.784 174.975 176.600 0.266 0.000 0.934 15 K CA -1.133 55.235 56.287 0.136 0.000 0.801 15 K CB 2.736 35.285 32.500 0.082 0.000 1.137 15 K HN 0.676 nan 8.250 nan 0.000 0.424 16 V N 3.361 123.477 119.914 0.337 0.000 2.789 16 V HA 0.561 4.679 4.120 -0.004 0.000 0.311 16 V C -1.442 174.862 176.094 0.350 0.000 1.073 16 V CA -0.752 61.824 62.300 0.461 0.000 0.921 16 V CB 1.951 34.217 31.823 0.739 0.000 1.009 16 V HN 0.787 nan 8.190 nan 0.000 0.426 17 R N 6.176 126.879 120.500 0.338 0.000 2.538 17 R HA 0.610 4.947 4.340 -0.004 0.000 0.292 17 R C -1.449 175.019 176.300 0.279 0.000 1.008 17 R CA -0.634 55.629 56.100 0.271 0.000 0.896 17 R CB 1.880 32.290 30.300 0.184 0.000 1.187 17 R HN 0.854 nan 8.270 nan 0.000 0.440 18 M N 3.464 123.251 119.600 0.312 0.000 2.383 18 M HA 0.384 4.862 4.480 -0.004 0.000 0.325 18 M C -1.352 175.014 176.300 0.110 0.000 1.092 18 M CA -0.401 55.039 55.300 0.233 0.000 0.961 18 M CB 1.998 34.805 32.600 0.346 0.000 1.672 18 M HN 0.606 nan 8.290 nan 0.000 0.438 19 E N 2.916 123.111 120.200 -0.009 0.000 2.185 19 E HA 0.611 4.958 4.350 -0.004 0.000 0.261 19 E C -0.742 175.699 176.600 -0.265 0.000 0.879 19 E CA -0.538 55.788 56.400 -0.123 0.000 0.756 19 E CB 2.173 31.835 29.700 -0.064 0.000 1.152 19 E HN 0.900 nan 8.360 nan 0.000 0.416 20 G N 1.270 109.655 108.800 -0.692 0.000 2.798 20 G HA2 0.686 4.644 3.960 -0.004 0.000 0.286 20 G HA3 0.686 4.644 3.960 -0.004 0.000 0.286 20 G C -0.964 173.455 174.900 -0.801 0.000 1.389 20 G CA -0.453 44.174 45.100 -0.789 0.000 0.894 20 G HN 0.293 nan 8.290 nan 0.000 0.488 21 T N -0.438 114.001 114.554 -0.191 0.000 3.071 21 T HA 0.531 4.878 4.350 -0.004 0.000 0.311 21 T C -1.229 173.639 174.700 0.280 0.000 1.042 21 T CA -0.336 61.816 62.100 0.088 0.000 1.028 21 T CB 1.826 70.713 68.868 0.031 0.000 1.068 21 T HN 0.519 nan 8.240 nan 0.000 0.451 22 V N 3.700 123.788 119.914 0.290 0.000 2.482 22 V HA 0.409 4.527 4.120 -0.004 0.000 0.295 22 V C -0.013 176.134 176.094 0.090 0.000 1.026 22 V CA -1.003 61.330 62.300 0.054 0.000 0.856 22 V CB 1.437 32.863 31.823 -0.662 0.000 1.001 22 V HN 0.997 nan 8.190 nan 0.000 0.424 23 N N 3.968 122.745 118.700 0.129 0.000 2.721 23 N HA -0.218 4.519 4.740 -0.004 0.000 0.249 23 N C 1.161 176.749 175.510 0.130 0.000 1.072 23 N CA 1.971 55.097 53.050 0.126 0.000 0.710 23 N CB -1.005 37.557 38.487 0.126 0.000 0.993 23 N HN 1.516 nan 8.380 nan 0.000 0.547 24 G N -1.838 107.038 108.800 0.127 0.000 2.195 24 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.246 24 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.246 24 G C -0.119 174.877 174.900 0.160 0.000 0.984 24 G CA 0.463 45.633 45.100 0.117 0.000 0.633 24 G HN 0.824 nan 8.290 nan 0.000 0.525 25 H N 1.860 121.021 119.070 0.152 0.000 2.652 25 H HA 0.592 5.145 4.556 -0.005 0.000 0.298 25 H C 0.385 175.903 175.328 0.317 0.000 1.076 25 H CA -0.196 55.985 56.048 0.222 0.000 1.360 25 H CB 0.451 30.373 29.762 0.267 0.000 1.421 25 H HN 0.453 nan 8.280 nan 0.000 0.464 26 E N 4.860 125.052 120.200 -0.012 0.000 2.313 26 E HA 0.306 4.653 4.350 -0.004 0.000 0.272 26 E C -0.904 175.821 176.600 0.209 0.000 1.038 26 E CA -0.495 55.927 56.400 0.037 0.000 0.863 26 E CB 1.284 30.950 29.700 -0.056 0.000 1.060 26 E HN 0.511 nan 8.360 nan 0.000 0.402 27 F N -1.372 118.648 119.950 0.117 0.000 2.693 27 F HA 0.545 5.068 4.527 -0.007 0.000 0.309 27 F C -1.143 174.742 175.800 0.142 0.000 1.129 27 F CA -1.091 57.008 58.000 0.165 0.000 0.948 27 F CB 1.407 40.581 39.000 0.289 0.000 1.315 27 F HN 0.212 nan 8.300 nan 0.000 0.447 28 E N 2.198 122.585 120.200 0.312 0.000 2.256 28 E HA 0.691 5.038 4.350 -0.004 0.000 0.268 28 E C -1.463 175.331 176.600 0.325 0.000 0.877 28 E CA -0.727 55.803 56.400 0.217 0.000 0.757 28 E CB 3.204 32.984 29.700 0.133 0.000 1.183 28 E HN 0.612 nan 8.360 nan 0.000 0.418 29 I N 1.768 122.542 120.570 0.338 0.000 2.608 29 I HA 0.349 4.516 4.170 -0.004 0.000 0.295 29 I C -0.478 175.794 176.117 0.259 0.000 1.049 29 I CA -0.586 60.919 61.300 0.342 0.000 1.063 29 I CB 2.202 40.501 38.000 0.499 0.000 1.248 29 I HN 0.446 nan 8.210 nan 0.000 0.424 30 E N 3.019 123.324 120.200 0.175 0.000 2.288 30 E HA 0.796 5.144 4.350 -0.004 0.000 0.268 30 E C -1.000 175.645 176.600 0.075 0.000 0.885 30 E CA -0.705 55.776 56.400 0.135 0.000 0.767 30 E CB 2.613 32.376 29.700 0.104 0.000 1.220 30 E HN 0.804 nan 8.360 nan 0.000 0.427 31 G N 2.016 110.863 108.800 0.078 0.000 2.677 31 G HA2 0.463 4.421 3.960 -0.004 0.000 0.291 31 G HA3 0.463 4.421 3.960 -0.004 0.000 0.291 31 G C -1.531 173.371 174.900 0.004 0.000 1.435 31 G CA -0.566 44.543 45.100 0.015 0.000 0.826 31 G HN 0.426 nan 8.290 nan 0.000 0.491 32 E N -1.259 118.883 120.200 -0.096 0.000 2.272 32 E HA 0.665 5.013 4.350 -0.004 0.000 0.269 32 E C 0.049 176.386 176.600 -0.439 0.000 0.877 32 E CA -0.329 55.948 56.400 -0.205 0.000 0.755 32 E CB 2.406 32.028 29.700 -0.129 0.000 1.192 32 E HN 0.834 nan 8.360 nan 0.000 0.422 33 G N 1.455 109.709 108.800 -0.911 0.000 2.680 33 G HA2 0.734 4.692 3.960 -0.004 0.000 0.290 33 G HA3 0.734 4.692 3.960 -0.004 0.000 0.290 33 G C -1.335 173.025 174.900 -0.901 0.000 1.355 33 G CA -0.706 43.606 45.100 -1.313 0.000 0.903 33 G HN 0.521 nan 8.290 nan 0.000 0.474 34 E N -1.427 118.459 120.200 -0.523 0.000 2.423 34 E HA 0.736 5.083 4.350 -0.004 0.000 0.280 34 E C -0.390 176.104 176.600 -0.176 0.000 1.030 34 E CA -0.924 55.303 56.400 -0.287 0.000 0.812 34 E CB 1.906 31.523 29.700 -0.138 0.000 1.313 34 E HN 1.527 nan 8.360 nan 0.000 0.456 35 G N 0.378 109.082 108.800 -0.161 0.000 2.321 35 G HA2 0.314 4.271 3.960 -0.004 0.000 0.296 35 G HA3 0.314 4.271 3.960 -0.004 0.000 0.296 35 G C -1.583 173.468 174.900 0.251 0.000 1.287 35 G CA -1.071 44.081 45.100 0.087 0.000 0.846 35 G HN 0.290 nan 8.290 nan 0.000 0.508 36 R N 0.872 121.515 120.500 0.238 0.000 2.272 36 R HA 0.316 4.654 4.340 -0.004 0.000 0.323 36 R C -2.081 174.271 176.300 0.087 0.000 1.002 36 R CA -1.563 54.630 56.100 0.155 0.000 0.900 36 R CB 2.059 32.366 30.300 0.011 0.000 1.151 36 R HN 0.181 nan 8.270 nan 0.000 0.507 37 P HA -0.164 nan 4.420 nan 0.000 0.216 37 P C 0.517 177.597 177.300 -0.366 0.000 1.154 37 P CA 1.534 64.431 63.100 -0.338 0.000 0.865 37 P CB 0.098 31.428 31.700 -0.616 0.000 0.789 38 Y N -1.199 119.078 120.300 -0.038 0.000 2.523 38 Y HA 0.075 4.623 4.550 -0.003 0.000 0.279 38 Y C 1.928 177.815 175.900 -0.021 0.000 1.139 38 Y CA 0.550 58.638 58.100 -0.020 0.000 1.296 38 Y CB -0.408 38.050 38.460 -0.003 0.000 1.045 38 Y HN 0.052 nan 8.280 nan 0.000 0.538 39 E N -0.711 119.514 120.200 0.041 0.000 2.476 39 E HA 0.180 4.527 4.350 -0.004 0.000 0.199 39 E C 1.222 177.781 176.600 -0.069 0.000 1.021 39 E CA 0.381 56.768 56.400 -0.023 0.000 0.907 39 E CB 0.417 30.061 29.700 -0.093 0.000 0.974 39 E HN 0.402 nan 8.360 nan 0.000 0.489 40 G N 2.913 111.659 108.800 -0.091 0.000 2.212 40 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.255 40 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.255 40 G C -0.228 174.684 174.900 0.019 0.000 1.062 40 G CA 0.631 45.713 45.100 -0.030 0.000 0.815 40 G HN 0.520 nan 8.290 nan 0.000 0.497 41 H N -2.047 117.057 119.070 0.057 0.000 2.996 41 H HA 0.679 5.232 4.556 -0.005 0.000 0.368 41 H C -0.550 174.739 175.328 -0.065 0.000 1.185 41 H CA -0.538 55.471 56.048 -0.066 0.000 1.160 41 H CB 1.414 31.168 29.762 -0.014 0.000 1.820 41 H HN 0.565 nan 8.280 nan 0.000 0.547 42 N N 0.361 119.013 118.700 -0.081 0.000 2.484 42 N HA 0.408 5.145 4.740 -0.004 0.000 0.269 42 N C -1.457 174.029 175.510 -0.039 0.000 1.237 42 N CA -0.747 52.221 53.050 -0.136 0.000 0.838 42 N CB 2.636 40.776 38.487 -0.578 0.000 1.593 42 N HN 0.786 nan 8.380 nan 0.000 0.485 43 T N -1.745 112.838 114.554 0.048 0.000 2.932 43 T HA 0.769 5.116 4.350 -0.004 0.000 0.289 43 T C -0.944 173.755 174.700 -0.002 0.000 1.039 43 T CA -0.850 61.315 62.100 0.109 0.000 1.024 43 T CB 1.671 70.632 68.868 0.155 0.000 1.090 43 T HN 0.639 nan 8.240 nan 0.000 0.496 44 V N 0.611 120.547 119.914 0.037 0.000 2.891 44 V HA 0.686 4.803 4.120 -0.004 0.000 0.304 44 V C -1.533 174.551 176.094 -0.018 0.000 1.171 44 V CA -0.903 61.373 62.300 -0.041 0.000 0.943 44 V CB 2.139 34.058 31.823 0.159 0.000 1.037 44 V HN 1.142 nan 8.190 nan 0.000 0.427 45 K N 6.518 126.869 120.400 -0.082 0.000 2.339 45 K HA 0.660 4.978 4.320 -0.004 0.000 0.264 45 K C -1.638 174.908 176.600 -0.090 0.000 0.986 45 K CA -0.671 55.571 56.287 -0.075 0.000 0.866 45 K CB 1.162 33.616 32.500 -0.076 0.000 1.103 45 K HN 0.540 nan 8.250 nan 0.000 0.441 46 L N 3.372 124.532 121.223 -0.106 0.000 2.334 46 L HA 0.555 4.892 4.340 -0.004 0.000 0.273 46 L C -0.460 176.362 176.870 -0.079 0.000 1.013 46 L CA -0.696 54.078 54.840 -0.109 0.000 0.816 46 L CB 1.448 43.435 42.059 -0.121 0.000 1.278 46 L HN 0.674 nan 8.230 nan 0.000 0.431 47 K N 1.078 121.475 120.400 -0.005 0.000 2.482 47 K HA 0.518 4.835 4.320 -0.004 0.000 0.251 47 K C -1.175 175.489 176.600 0.107 0.000 0.936 47 K CA -0.688 55.610 56.287 0.019 0.000 0.791 47 K CB 2.827 35.334 32.500 0.012 0.000 1.213 47 K HN 0.204 nan 8.250 nan 0.000 0.428 48 V N 3.186 123.176 119.914 0.127 0.000 2.405 48 V HA 0.004 4.122 4.120 -0.004 0.000 0.264 48 V C 1.357 177.539 176.094 0.146 0.000 1.048 48 V CA 0.147 62.565 62.300 0.196 0.000 0.966 48 V CB 0.593 32.536 31.823 0.200 0.000 1.015 48 V HN 1.020 nan 8.190 nan 0.000 0.477 49 T N 1.474 116.125 114.554 0.161 0.000 3.051 49 T HA 0.179 4.527 4.350 -0.004 0.000 0.255 49 T C 0.528 175.302 174.700 0.123 0.000 1.085 49 T CA 0.250 62.423 62.100 0.122 0.000 1.109 49 T CB 0.386 69.320 68.868 0.110 0.000 0.921 49 T HN 0.492 nan 8.240 nan 0.000 0.488 50 K N -0.585 119.913 120.400 0.163 0.000 2.546 50 K HA 0.474 4.791 4.320 -0.004 0.000 0.264 50 K C 0.038 176.772 176.600 0.223 0.000 0.937 50 K CA -0.125 56.253 56.287 0.152 0.000 0.833 50 K CB 1.446 34.016 32.500 0.116 0.000 1.378 50 K HN 0.193 nan 8.250 nan 0.000 0.432 51 G N 1.001 109.921 108.800 0.199 0.000 2.147 51 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.244 51 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.244 51 G C 0.144 175.266 174.900 0.370 0.000 1.005 51 G CA 0.063 45.341 45.100 0.296 0.000 0.713 51 G HN 0.812 nan 8.290 nan 0.000 0.515 52 G N 0.290 109.221 108.800 0.218 0.000 2.367 52 G HA2 0.735 4.693 3.960 -0.004 0.000 0.314 52 G HA3 0.735 4.693 3.960 -0.004 0.000 0.314 52 G C -1.219 173.740 174.900 0.099 0.000 1.130 52 G CA -0.590 44.592 45.100 0.137 0.000 0.864 52 G HN 0.339 nan 8.290 nan 0.000 0.486 53 P HA 0.270 nan 4.420 nan 0.000 0.279 53 P C -0.187 177.052 177.300 -0.102 0.000 1.239 53 P CA -0.466 62.625 63.100 -0.015 0.000 0.789 53 P CB 1.488 33.173 31.700 -0.025 0.000 0.933 54 L N 4.824 125.915 121.223 -0.220 0.000 2.462 54 L HA 0.117 4.455 4.340 -0.004 0.000 0.272 54 L C -1.097 175.442 176.870 -0.553 0.000 1.166 54 L CA -1.295 53.228 54.840 -0.527 0.000 0.880 54 L CB 0.151 41.632 42.059 -0.963 0.000 1.142 54 L HN 0.305 nan 8.230 nan 0.000 0.473 55 P HA 0.053 nan 4.420 nan 0.000 0.253 55 P C -0.734 176.492 177.300 -0.123 0.000 1.508 55 P CA 0.239 63.184 63.100 -0.257 0.000 0.883 55 P CB -0.299 31.264 31.700 -0.228 0.000 1.519 56 F N -2.704 117.088 119.950 -0.264 0.000 2.715 56 F HA 0.788 5.315 4.527 -0.000 0.000 0.318 56 F C -0.859 174.773 175.800 -0.280 0.000 1.141 56 F CA -2.170 55.657 58.000 -0.288 0.000 0.950 56 F CB 0.423 39.213 39.000 -0.350 0.000 1.374 56 F HN -0.201 nan 8.300 nan 0.000 0.477 57 A N 2.279 125.024 122.820 -0.124 0.000 2.488 57 A HA 0.080 4.398 4.320 -0.004 0.000 0.249 57 A C 0.681 178.198 177.584 -0.111 0.000 1.083 57 A CA -0.265 51.659 52.037 -0.188 0.000 0.768 57 A CB -0.254 18.661 19.000 -0.142 0.000 1.017 57 A HN 1.058 nan 8.150 nan 0.000 0.496 58 W N 2.684 123.763 121.300 -0.369 0.000 2.342 58 W HA -0.172 4.488 4.660 0.000 0.000 0.297 58 W C 0.486 177.055 176.519 0.083 0.000 1.213 58 W CA 2.053 59.294 57.345 -0.174 0.000 1.251 58 W CB -0.133 29.217 29.460 -0.183 0.000 1.136 58 W HN 0.855 nan 8.180 nan 0.000 0.526 59 D N 1.205 121.680 120.400 0.125 0.000 2.254 59 D HA -0.257 4.381 4.640 -0.004 0.000 0.201 59 D C 1.925 178.479 176.300 0.424 0.000 0.998 59 D CA 2.233 56.352 54.000 0.198 0.000 0.885 59 D CB -0.610 40.109 40.800 -0.134 0.000 0.915 59 D HN 0.517 nan 8.370 nan 0.000 0.460 60 I N -2.599 118.158 120.570 0.312 0.000 2.761 60 I HA -0.079 4.088 4.170 -0.004 0.000 0.261 60 I C 1.948 178.297 176.117 0.386 0.000 1.198 60 I CA 0.714 62.341 61.300 0.546 0.000 1.482 60 I CB -0.174 38.088 38.000 0.436 0.000 1.100 60 I HN -0.110 nan 8.210 nan 0.000 0.445 61 L N 1.130 122.335 121.223 -0.031 0.000 2.298 61 L HA 0.013 4.351 4.340 -0.004 0.000 0.209 61 L C 2.925 179.659 176.870 -0.225 0.000 1.084 61 L CA 0.935 55.551 54.840 -0.374 0.000 0.816 61 L CB -0.508 41.107 42.059 -0.739 0.000 0.967 61 L HN 0.400 nan 8.230 nan 0.000 0.460 62 S N 0.981 116.693 115.700 0.021 0.000 2.380 62 S HA -0.128 4.340 4.470 -0.004 0.000 0.229 62 S C -0.619 174.180 174.600 0.333 0.000 1.043 62 S CA 1.245 59.682 58.200 0.395 0.000 1.038 62 S CB -1.876 61.692 63.200 0.614 0.000 0.872 62 S HN 0.246 nan 8.310 nan 0.000 0.456 63 P HA 0.124 nan 4.420 nan 0.000 0.245 63 P C 0.944 178.311 177.300 0.111 0.000 1.212 63 P CA 0.509 63.667 63.100 0.097 0.000 0.774 63 P CB 0.001 31.727 31.700 0.044 0.000 0.999 64 Q N -1.363 118.471 119.800 0.057 0.000 2.398 64 Q HA 0.137 4.474 4.340 -0.004 0.000 0.204 64 Q C 0.680 176.707 176.000 0.044 0.000 0.932 64 Q CA 0.508 56.374 55.803 0.105 0.000 0.916 64 Q CB -0.338 28.407 28.738 0.011 0.000 1.024 64 Q HN 0.336 nan 8.270 nan 0.000 0.504 70 M N 1.331 120.732 119.600 -0.330 0.000 2.108 70 M HA -0.131 4.346 4.480 -0.004 0.000 0.257 70 M C 2.231 178.282 176.300 -0.416 0.000 1.071 70 M CA 2.230 57.280 55.300 -0.417 0.000 1.093 70 M CB -1.607 30.655 32.600 -0.564 0.000 1.345 70 M HN 0.880 nan 8.290 nan 0.000 0.403 71 V N -3.281 116.319 119.914 -0.524 0.000 3.305 71 V HA -0.165 3.952 4.120 -0.004 0.000 0.269 71 V C 1.116 176.792 176.094 -0.698 0.000 1.157 71 V CA 0.981 62.875 62.300 -0.678 0.000 1.157 71 V CB -1.849 29.358 31.823 -1.027 0.000 0.772 71 V HN 0.332 nan 8.190 nan 0.000 0.498 72 Y N 0.031 120.145 120.300 -0.311 0.000 2.583 72 Y HA 0.516 5.063 4.550 -0.005 0.000 0.294 72 Y C 0.709 176.494 175.900 -0.191 0.000 1.170 72 Y CA -0.463 57.499 58.100 -0.231 0.000 1.265 72 Y CB 0.197 38.557 38.460 -0.166 0.000 1.119 72 Y HN 0.084 nan 8.280 nan 0.000 0.522 73 V N 1.479 121.338 119.914 -0.092 0.000 2.383 73 V HA 0.126 4.243 4.120 -0.004 0.000 0.275 73 V C 0.196 176.276 176.094 -0.023 0.000 1.036 73 V CA -1.424 60.837 62.300 -0.064 0.000 0.889 73 V CB 1.361 33.156 31.823 -0.048 0.000 0.985 73 V HN 0.143 nan 8.190 nan 0.000 0.459 74 K N 3.997 124.360 120.400 -0.062 0.000 2.378 74 K HA 0.242 4.560 4.320 -0.004 0.000 0.288 74 K C -0.787 175.761 176.600 -0.087 0.000 1.057 74 K CA -0.160 56.114 56.287 -0.023 0.000 0.971 74 K CB 0.099 32.598 32.500 -0.003 0.000 0.975 74 K HN 0.783 nan 8.250 nan 0.000 0.475 75 H N 4.039 123.098 119.070 -0.018 0.000 2.489 75 H HA 0.326 4.879 4.556 -0.005 0.000 0.343 75 H C -1.987 173.336 175.328 -0.008 0.000 1.086 75 H CA -1.454 54.575 56.048 -0.031 0.000 1.198 75 H CB 1.346 31.062 29.762 -0.077 0.000 1.490 75 H HN 0.604 nan 8.280 nan 0.000 0.504 76 P HA 0.084 nan 4.420 nan 0.000 0.274 76 P C 0.401 177.738 177.300 0.061 0.000 1.246 76 P CA -0.315 62.821 63.100 0.061 0.000 0.795 76 P CB 1.115 32.840 31.700 0.041 0.000 1.006 77 A N 2.083 124.937 122.820 0.056 0.000 1.958 77 A HA -0.237 4.080 4.320 -0.004 0.000 0.221 77 A C 1.744 179.347 177.584 0.032 0.000 1.178 77 A CA 2.213 54.276 52.037 0.044 0.000 0.642 77 A CB -1.275 17.749 19.000 0.040 0.000 0.816 77 A HN 0.753 nan 8.150 nan 0.000 0.453 78 D N -0.576 119.850 120.400 0.044 0.000 2.312 78 D HA -0.019 4.618 4.640 -0.004 0.000 0.211 78 D C 0.575 176.884 176.300 0.014 0.000 0.964 78 D CA 0.450 54.484 54.000 0.056 0.000 0.877 78 D CB -0.214 40.659 40.800 0.121 0.000 0.924 78 D HN 0.493 nan 8.370 nan 0.000 0.515 79 I N 2.914 123.448 120.570 -0.060 0.000 2.328 79 I HA 0.205 4.373 4.170 -0.004 0.000 0.287 79 I C -2.280 173.723 176.117 -0.190 0.000 1.012 79 I CA -2.290 58.893 61.300 -0.194 0.000 1.195 79 I CB 1.691 39.461 38.000 -0.385 0.000 1.350 79 I HN -0.276 nan 8.210 nan 0.000 0.464 80 P HA -0.020 nan 4.420 nan 0.000 0.267 80 P C -0.647 176.448 177.300 -0.342 0.000 1.205 80 P CA -0.096 62.894 63.100 -0.183 0.000 0.765 80 P CB 0.933 32.577 31.700 -0.092 0.000 0.828 81 D N 2.644 122.816 120.400 -0.381 0.000 2.517 81 D HA -0.016 4.622 4.640 -0.004 0.000 0.220 81 D C 1.086 177.220 176.300 -0.276 0.000 1.158 81 D CA -0.450 53.203 54.000 -0.578 0.000 0.992 81 D CB -0.340 40.176 40.800 -0.473 0.000 1.058 81 D HN 0.307 nan 8.370 nan 0.000 0.516 82 Y N 3.876 123.984 120.300 -0.320 0.000 2.102 82 Y HA -0.308 4.240 4.550 -0.003 0.000 0.280 82 Y C 1.754 177.542 175.900 -0.186 0.000 1.178 82 Y CA 1.942 59.940 58.100 -0.171 0.000 1.146 82 Y CB 0.224 38.630 38.460 -0.090 0.000 0.968 82 Y HN 0.215 nan 8.280 nan 0.000 0.504 83 K N -0.054 120.179 120.400 -0.278 0.000 2.097 83 K HA -0.166 4.152 4.320 -0.004 0.000 0.206 83 K C 2.109 178.454 176.600 -0.424 0.000 1.049 83 K CA 1.794 57.708 56.287 -0.621 0.000 0.933 83 K CB -0.148 31.957 32.500 -0.660 0.000 0.717 83 K HN 0.297 nan 8.250 nan 0.000 0.442 84 K N 0.189 120.424 120.400 -0.274 0.000 2.116 84 K HA -0.014 4.303 4.320 -0.004 0.000 0.203 84 K C 1.635 178.226 176.600 -0.017 0.000 1.052 84 K CA 0.576 56.792 56.287 -0.118 0.000 0.952 84 K CB 0.089 32.475 32.500 -0.189 0.000 0.729 84 K HN -0.046 nan 8.250 nan 0.000 0.446 85 L N 1.050 122.204 121.223 -0.114 0.000 2.456 85 L HA -0.059 4.279 4.340 -0.004 0.000 0.224 85 L C 1.787 178.575 176.870 -0.138 0.000 1.148 85 L CA 1.417 56.202 54.840 -0.092 0.000 0.825 85 L CB -0.445 41.553 42.059 -0.102 0.000 0.937 85 L HN -0.008 nan 8.230 nan 0.000 0.450 86 S N -1.406 114.144 115.700 -0.251 0.000 2.481 86 S HA 0.070 4.538 4.470 -0.004 0.000 0.231 86 S C 0.588 174.933 174.600 -0.425 0.000 0.996 86 S CA 0.223 58.205 58.200 -0.364 0.000 0.942 86 S CB -0.238 62.706 63.200 -0.427 0.000 0.768 86 S HN 0.160 nan 8.310 nan 0.000 0.520 87 F N 1.789 121.733 119.950 -0.010 0.000 2.399 87 F HA 0.337 4.861 4.527 -0.005 0.000 0.328 87 F C -1.346 174.471 175.800 0.028 0.000 1.084 87 F CA -2.200 55.833 58.000 0.055 0.000 1.053 87 F CB 0.729 39.810 39.000 0.134 0.000 1.209 87 F HN -0.139 nan 8.300 nan 0.000 0.502 88 P HA -0.019 nan 4.420 nan 0.000 0.245 88 P C 0.416 177.814 177.300 0.163 0.000 1.212 88 P CA 0.795 64.053 63.100 0.263 0.000 0.774 88 P CB 0.253 32.040 31.700 0.144 0.000 0.999 89 E N 0.833 121.054 120.200 0.035 0.000 2.058 89 E HA 0.128 4.476 4.350 -0.004 0.000 0.194 89 E C 1.340 177.908 176.600 -0.054 0.000 0.997 89 E CA 1.610 57.998 56.400 -0.021 0.000 0.801 89 E CB -0.640 29.025 29.700 -0.058 0.000 0.746 89 E HN 0.389 nan 8.360 nan 0.000 0.450 90 G N -1.121 107.548 108.800 -0.219 0.000 2.326 90 G HA2 0.264 4.221 3.960 -0.004 0.000 0.413 90 G HA3 0.264 4.221 3.960 -0.004 0.000 0.413 90 G C -1.784 172.925 174.900 -0.319 0.000 1.444 90 G CA -0.713 44.254 45.100 -0.223 0.000 1.002 90 G HN 0.091 nan 8.290 nan 0.000 0.649 91 F N 0.234 119.971 119.950 -0.355 0.000 2.641 91 F HA 0.812 5.336 4.527 -0.005 0.000 0.308 91 F C -0.889 174.894 175.800 -0.029 0.000 1.105 91 F CA -0.812 57.041 58.000 -0.245 0.000 0.964 91 F CB 2.131 40.927 39.000 -0.339 0.000 1.294 91 F HN 0.577 nan 8.300 nan 0.000 0.442 92 K N 4.854 124.771 120.400 -0.805 0.000 2.502 92 K HA 0.470 4.788 4.320 -0.004 0.000 0.257 92 K C -1.814 174.435 176.600 -0.586 0.000 0.938 92 K CA -0.782 55.207 56.287 -0.496 0.000 0.819 92 K CB 2.690 34.998 32.500 -0.320 0.000 1.333 92 K HN 0.693 nan 8.250 nan 0.000 0.434 93 W N 1.655 122.748 121.300 -0.345 0.000 3.107 93 W HA 0.549 5.203 4.660 -0.010 0.000 0.331 93 W C -1.291 175.109 176.519 -0.198 0.000 1.204 93 W CA -0.749 56.455 57.345 -0.235 0.000 1.184 93 W CB 1.052 30.552 29.460 0.068 0.000 1.421 93 W HN 0.670 nan 8.180 nan 0.000 0.544 94 E N 1.936 122.205 120.200 0.115 0.000 2.383 94 E HA 0.774 5.122 4.350 -0.004 0.000 0.275 94 E C -1.543 175.096 176.600 0.064 0.000 0.918 94 E CA -1.224 55.168 56.400 -0.014 0.000 0.764 94 E CB 3.536 33.160 29.700 -0.128 0.000 1.252 94 E HN 0.526 nan 8.360 nan 0.000 0.449 95 R N 1.042 121.554 120.500 0.020 0.000 2.643 95 R HA 0.577 4.915 4.340 -0.004 0.000 0.269 95 R C -2.143 174.065 176.300 -0.154 0.000 1.037 95 R CA -0.857 55.215 56.100 -0.048 0.000 0.894 95 R CB 2.598 32.944 30.300 0.076 0.000 1.238 95 R HN 0.444 nan 8.270 nan 0.000 0.459 96 V N 5.264 125.059 119.914 -0.199 0.000 2.588 96 V HA 0.555 4.672 4.120 -0.004 0.000 0.304 96 V C -0.989 174.927 176.094 -0.296 0.000 1.042 96 V CA -0.674 61.497 62.300 -0.215 0.000 0.877 96 V CB 1.922 33.652 31.823 -0.156 0.000 0.996 96 V HN 0.804 nan 8.190 nan 0.000 0.425 97 M N 6.680 126.086 119.600 -0.324 0.000 2.125 97 M HA 0.542 5.020 4.480 -0.004 0.000 0.321 97 M C -0.866 175.301 176.300 -0.222 0.000 0.983 97 M CA -0.410 54.627 55.300 -0.439 0.000 0.934 97 M CB 1.560 33.808 32.600 -0.587 0.000 1.542 97 M HN 0.541 nan 8.290 nan 0.000 0.424 98 N N 3.675 122.247 118.700 -0.212 0.000 2.501 98 N HA 0.394 5.131 4.740 -0.004 0.000 0.245 98 N C -1.289 174.148 175.510 -0.122 0.000 0.974 98 N CA -0.079 52.920 53.050 -0.085 0.000 0.941 98 N CB 0.824 39.278 38.487 -0.056 0.000 1.122 98 N HN 0.398 nan 8.380 nan 0.000 0.507 99 F N 0.927 120.851 119.950 -0.044 0.000 2.399 99 F HA 0.101 4.621 4.527 -0.011 0.000 0.342 99 F C 2.122 177.900 175.800 -0.036 0.000 1.106 99 F CA -0.710 57.256 58.000 -0.055 0.000 1.196 99 F CB 0.955 39.990 39.000 0.059 0.000 1.163 99 F HN 0.474 nan 8.300 nan 0.000 0.547 100 E N -0.005 120.252 120.200 0.096 0.000 2.333 100 E HA -0.206 4.142 4.350 -0.004 0.000 0.198 100 E C 0.437 177.151 176.600 0.189 0.000 1.007 100 E CA 1.425 57.897 56.400 0.121 0.000 0.845 100 E CB -0.379 29.379 29.700 0.096 0.000 0.766 100 E HN 0.676 nan 8.360 nan 0.000 0.507 101 D N -0.544 120.034 120.400 0.297 0.000 2.388 101 D HA 0.145 4.782 4.640 -0.004 0.000 0.221 101 D C 1.229 177.612 176.300 0.137 0.000 1.133 101 D CA 0.268 54.412 54.000 0.239 0.000 0.831 101 D CB 0.548 41.535 40.800 0.312 0.000 0.962 101 D HN 0.323 nan 8.370 nan 0.000 0.502 102 G N -0.690 108.169 108.800 0.098 0.000 2.213 102 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.226 102 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.226 102 G C 0.699 175.529 174.900 -0.116 0.000 0.992 102 G CA -0.175 44.927 45.100 0.002 0.000 0.632 102 G HN 0.761 nan 8.290 nan 0.000 0.511 103 G N -0.293 108.381 108.800 -0.211 0.000 2.398 103 G HA2 0.573 4.531 3.960 -0.004 0.000 0.246 103 G HA3 0.573 4.531 3.960 -0.004 0.000 0.246 103 G C -0.242 174.417 174.900 -0.402 0.000 1.289 103 G CA 0.645 45.246 45.100 -0.831 0.000 0.869 103 G HN 1.141 nan 8.290 nan 0.000 0.543 104 V N 2.363 121.983 119.914 -0.490 0.000 2.638 104 V HA 0.518 4.635 4.120 -0.004 0.000 0.306 104 V C -0.356 175.621 176.094 -0.195 0.000 1.052 104 V CA -0.722 61.471 62.300 -0.178 0.000 0.885 104 V CB 1.933 33.664 31.823 -0.153 0.000 0.999 104 V HN 0.583 nan 8.190 nan 0.000 0.424 105 V N 3.183 123.042 119.914 -0.092 0.000 2.656 105 V HA 0.738 4.855 4.120 -0.004 0.000 0.307 105 V C -0.041 175.872 176.094 -0.302 0.000 1.051 105 V CA -0.415 61.740 62.300 -0.242 0.000 0.893 105 V CB 2.550 34.230 31.823 -0.237 0.000 0.999 105 V HN 1.046 nan 8.190 nan 0.000 0.426 106 T N 1.544 115.884 114.554 -0.358 0.000 2.824 106 T HA 0.838 5.186 4.350 -0.004 0.000 0.282 106 T C -0.881 173.618 174.700 -0.336 0.000 0.993 106 T CA -0.686 61.243 62.100 -0.285 0.000 0.967 106 T CB 1.621 70.367 68.868 -0.203 0.000 0.960 106 T HN 0.349 nan 8.240 nan 0.000 0.441 107 V N 2.198 121.956 119.914 -0.260 0.000 2.680 107 V HA 0.820 4.937 4.120 -0.004 0.000 0.309 107 V C 0.130 176.057 176.094 -0.278 0.000 1.052 107 V CA -0.741 61.419 62.300 -0.233 0.000 0.908 107 V CB 1.951 33.715 31.823 -0.099 0.000 1.001 107 V HN 1.124 nan 8.190 nan 0.000 0.431 108 T N 3.582 117.928 114.554 -0.345 0.000 2.921 108 T HA 0.482 4.830 4.350 -0.004 0.000 0.297 108 T C -1.221 173.158 174.700 -0.534 0.000 1.013 108 T CA -0.368 61.492 62.100 -0.399 0.000 0.990 108 T CB 1.533 70.251 68.868 -0.250 0.000 1.023 108 T HN 0.765 nan 8.240 nan 0.000 0.447 109 Q N 3.028 122.373 119.800 -0.758 0.000 2.397 109 Q HA 0.442 4.780 4.340 -0.004 0.000 0.275 109 Q C -1.953 173.784 176.000 -0.438 0.000 1.090 109 Q CA -0.617 54.740 55.803 -0.743 0.000 0.809 109 Q CB 2.455 30.301 28.738 -1.487 0.000 1.362 109 Q HN 0.702 nan 8.270 nan 0.000 0.431 110 D N 0.411 120.697 120.400 -0.190 0.000 2.505 110 D HA 0.466 5.104 4.640 -0.004 0.000 0.249 110 D C -1.535 174.866 176.300 0.169 0.000 1.082 110 D CA -0.085 53.898 54.000 -0.029 0.000 0.839 110 D CB 1.671 42.468 40.800 -0.004 0.000 1.317 110 D HN 0.312 nan 8.370 nan 0.000 0.497 111 S N 1.390 117.265 115.700 0.293 0.000 2.519 111 S HA 0.719 5.187 4.470 -0.004 0.000 0.309 111 S C -0.882 174.068 174.600 0.583 0.000 1.100 111 S CA -0.746 57.816 58.200 0.604 0.000 1.059 111 S CB 1.217 64.909 63.200 0.821 0.000 1.008 111 S HN 0.507 nan 8.310 nan 0.000 0.478 112 S N 2.193 118.257 115.700 0.606 0.000 2.595 112 S HA 0.800 5.267 4.470 -0.004 0.000 0.281 112 S C -1.361 173.547 174.600 0.513 0.000 1.117 112 S CA -0.902 57.609 58.200 0.519 0.000 0.873 112 S CB 1.363 64.729 63.200 0.277 0.000 1.108 112 S HN 0.461 nan 8.310 nan 0.000 0.477 113 L N 1.521 122.978 121.223 0.389 0.000 2.319 113 L HA 0.585 4.922 4.340 -0.004 0.000 0.281 113 L C -0.621 176.265 176.870 0.027 0.000 1.005 113 L CA -0.105 54.786 54.840 0.084 0.000 0.828 113 L CB 1.342 43.411 42.059 0.017 0.000 1.227 113 L HN 0.936 nan 8.230 nan 0.000 0.415 114 Q N 4.386 124.164 119.800 -0.037 0.000 2.320 114 Q HA 0.297 4.635 4.340 -0.004 0.000 0.268 114 Q C -1.033 174.931 176.000 -0.061 0.000 1.023 114 Q CA -0.419 55.373 55.803 -0.019 0.000 0.744 114 Q CB 0.941 29.688 28.738 0.016 0.000 1.246 114 Q HN 0.747 nan 8.270 nan 0.000 0.462 115 D N 3.556 123.923 120.400 -0.055 0.000 2.697 115 D HA -0.207 4.430 4.640 -0.004 0.000 0.238 115 D C 0.558 176.802 176.300 -0.093 0.000 1.152 115 D CA 1.423 55.389 54.000 -0.057 0.000 0.666 115 D CB -1.053 39.728 40.800 -0.030 0.000 1.037 115 D HN 1.132 nan 8.370 nan 0.000 0.423 116 G N -0.852 107.855 108.800 -0.155 0.000 2.155 116 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.257 116 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.257 116 G C 0.338 175.058 174.900 -0.300 0.000 0.983 116 G CA 0.472 45.443 45.100 -0.216 0.000 0.676 116 G HN 0.877 nan 8.290 nan 0.000 0.528 117 C N 0.096 119.209 119.300 -0.312 0.000 2.482 117 C HA 0.762 5.220 4.460 -0.004 0.000 0.317 117 C C 0.210 175.015 174.990 -0.309 0.000 1.197 117 C CA -1.618 57.236 59.018 -0.273 0.000 1.432 117 C CB 0.069 27.747 27.740 -0.103 0.000 2.062 117 C HN 0.328 nan 8.230 nan 0.000 0.471 118 F N 5.498 125.366 119.950 -0.137 0.000 2.427 118 F HA 0.514 5.039 4.527 -0.002 0.000 0.352 118 F C 0.695 176.347 175.800 -0.248 0.000 1.100 118 F CA -0.081 57.776 58.000 -0.237 0.000 1.191 118 F CB 0.653 39.391 39.000 -0.436 0.000 1.128 118 F HN 0.322 nan 8.300 nan 0.000 0.533 119 I N 4.434 125.059 120.570 0.092 0.000 2.355 119 I HA 0.234 4.401 4.170 -0.004 0.000 0.288 119 I C -1.140 175.134 176.117 0.263 0.000 0.999 119 I CA -0.791 60.574 61.300 0.108 0.000 1.163 119 I CB 0.889 38.971 38.000 0.135 0.000 1.316 119 I HN 0.394 nan 8.210 nan 0.000 0.454 120 Y N 5.223 125.685 120.300 0.271 0.000 2.352 120 Y HA 0.496 5.045 4.550 -0.002 0.000 0.339 120 Y C -0.122 175.887 175.900 0.181 0.000 0.992 120 Y CA -1.622 56.616 58.100 0.229 0.000 1.100 120 Y CB 1.414 40.026 38.460 0.254 0.000 1.192 120 Y HN 0.333 nan 8.280 nan 0.000 0.458 121 K N 2.931 123.492 120.400 0.268 0.000 2.450 121 K HA 0.675 4.992 4.320 -0.004 0.000 0.257 121 K C -1.436 175.186 176.600 0.037 0.000 0.953 121 K CA -0.666 55.708 56.287 0.146 0.000 0.844 121 K CB 2.071 34.628 32.500 0.095 0.000 1.103 121 K HN 0.360 nan 8.250 nan 0.000 0.429 122 V N 3.032 122.971 119.914 0.042 0.000 2.555 122 V HA 0.407 4.524 4.120 -0.004 0.000 0.302 122 V C -0.431 175.638 176.094 -0.042 0.000 1.038 122 V CA -0.963 61.297 62.300 -0.067 0.000 0.887 122 V CB 1.674 33.480 31.823 -0.028 0.000 0.991 122 V HN 0.638 nan 8.190 nan 0.000 0.434 123 K N 3.767 124.111 120.400 -0.092 0.000 2.292 123 K HA 0.636 4.954 4.320 -0.004 0.000 0.257 123 K C -1.561 175.040 176.600 0.001 0.000 0.940 123 K CA -0.434 55.821 56.287 -0.054 0.000 0.811 123 K CB 2.423 34.871 32.500 -0.086 0.000 1.120 123 K HN 0.619 nan 8.250 nan 0.000 0.428 124 F N 4.225 124.081 119.950 -0.157 0.000 2.539 124 F HA 0.515 5.044 4.527 0.003 0.000 0.318 124 F C -1.251 174.486 175.800 -0.104 0.000 1.135 124 F CA -0.761 57.170 58.000 -0.115 0.000 0.915 124 F CB 0.982 39.943 39.000 -0.066 0.000 1.176 124 F HN 0.352 nan 8.300 nan 0.000 0.440 125 I N 5.403 125.833 120.570 -0.234 0.000 2.468 125 I HA 0.466 4.634 4.170 -0.004 0.000 0.285 125 I C -0.181 175.783 176.117 -0.256 0.000 1.039 125 I CA -0.704 60.517 61.300 -0.130 0.000 1.074 125 I CB 1.911 39.844 38.000 -0.111 0.000 1.228 125 I HN 0.746 nan 8.210 nan 0.000 0.436 126 G N 6.027 114.801 108.800 -0.043 0.000 2.417 126 G HA2 0.675 4.632 3.960 -0.004 0.000 0.320 126 G HA3 0.675 4.632 3.960 -0.004 0.000 0.320 126 G C -0.762 174.193 174.900 0.093 0.000 1.204 126 G CA -0.474 44.663 45.100 0.062 0.000 0.923 126 G HN 0.478 nan 8.290 nan 0.000 0.466 127 V N 0.422 120.277 119.914 -0.099 0.000 3.160 127 V HA 0.770 4.888 4.120 -0.004 0.000 0.310 127 V C 0.479 176.378 176.094 -0.326 0.000 1.181 127 V CA -1.073 61.156 62.300 -0.119 0.000 1.047 127 V CB 1.755 33.519 31.823 -0.099 0.000 1.068 127 V HN 0.808 nan 8.190 nan 0.000 0.441 128 N N -0.356 118.237 118.700 -0.178 0.000 2.741 128 N HA -0.203 4.535 4.740 -0.004 0.000 0.250 128 N C -0.827 174.545 175.510 -0.230 0.000 1.115 128 N CA 1.041 53.980 53.050 -0.184 0.000 0.724 128 N CB -1.612 36.765 38.487 -0.184 0.000 1.090 128 N HN 0.753 nan 8.380 nan 0.000 0.558 129 F N 0.718 120.629 119.950 -0.065 0.000 2.438 129 F HA 0.348 4.881 4.527 0.011 0.000 0.356 129 F C -1.297 174.477 175.800 -0.043 0.000 1.099 129 F CA -1.680 56.273 58.000 -0.079 0.000 1.185 129 F CB 0.725 39.642 39.000 -0.138 0.000 1.115 129 F HN -0.054 nan 8.300 nan 0.000 0.526 130 P HA 0.041 nan 4.420 nan 0.000 0.268 130 P C 0.241 177.580 177.300 0.066 0.000 1.205 130 P CA 0.246 63.396 63.100 0.083 0.000 0.771 130 P CB 0.833 32.573 31.700 0.066 0.000 0.858 131 S N 1.313 117.039 115.700 0.042 0.000 2.382 131 S HA -0.153 4.314 4.470 -0.004 0.000 0.228 131 S C 1.191 175.792 174.600 0.002 0.000 1.027 131 S CA 1.659 59.874 58.200 0.024 0.000 0.991 131 S CB -0.568 62.645 63.200 0.021 0.000 0.823 131 S HN 0.683 nan 8.310 nan 0.000 0.469 132 D N 1.077 121.476 120.400 -0.001 0.000 2.328 132 D HA 0.150 4.788 4.640 -0.004 0.000 0.221 132 D C 0.801 177.077 176.300 -0.040 0.000 1.072 132 D CA -0.052 53.937 54.000 -0.019 0.000 0.850 132 D CB -0.447 40.346 40.800 -0.011 0.000 0.922 132 D HN 0.276 nan 8.370 nan 0.000 0.516 133 G N 1.872 110.648 108.800 -0.041 0.000 2.572 133 G HA2 0.254 4.212 3.960 -0.004 0.000 0.261 133 G HA3 0.254 4.212 3.960 -0.004 0.000 0.261 133 G C -1.276 173.517 174.900 -0.177 0.000 1.197 133 G CA -1.002 44.043 45.100 -0.092 0.000 0.870 133 G HN -0.112 nan 8.290 nan 0.000 0.548 134 P HA -0.104 nan 4.420 nan 0.000 0.219 134 P C 1.828 178.949 177.300 -0.298 0.000 1.146 134 P CA 0.607 63.492 63.100 -0.359 0.000 0.808 134 P CB 0.201 31.551 31.700 -0.583 0.000 0.779 135 V N -0.124 119.610 119.914 -0.301 0.000 2.283 135 V HA -0.167 3.951 4.120 -0.004 0.000 0.243 135 V C 2.638 178.603 176.094 -0.215 0.000 1.039 135 V CA 1.655 63.789 62.300 -0.278 0.000 1.016 135 V CB -1.012 30.498 31.823 -0.521 0.000 0.650 135 V HN 0.012 nan 8.190 nan 0.000 0.449 136 M N -0.588 118.906 119.600 -0.177 0.000 2.319 136 M HA -0.030 4.447 4.480 -0.004 0.000 0.265 136 M C 1.884 178.131 176.300 -0.088 0.000 1.068 136 M CA 1.262 56.505 55.300 -0.095 0.000 1.118 136 M CB -0.951 31.621 32.600 -0.047 0.000 1.395 136 M HN 0.340 nan 8.290 nan 0.000 0.435 137 Q N 0.550 120.285 119.800 -0.109 0.000 2.360 137 Q HA 0.090 4.428 4.340 -0.004 0.000 0.202 137 Q C -0.140 175.788 176.000 -0.121 0.000 0.915 137 Q CA 0.022 55.765 55.803 -0.101 0.000 0.943 137 Q CB 0.278 28.962 28.738 -0.091 0.000 1.064 137 Q HN 0.471 nan 8.270 nan 0.000 0.511 138 K N 0.861 121.170 120.400 -0.151 0.000 3.244 138 K HA -0.159 4.159 4.320 -0.004 0.000 0.270 138 K C 0.259 176.762 176.600 -0.162 0.000 1.016 138 K CA 0.309 56.486 56.287 -0.183 0.000 0.754 138 K CB -0.607 31.771 32.500 -0.203 0.000 1.326 138 K HN 0.008 nan 8.250 nan 0.000 0.465 139 K N 0.117 120.422 120.400 -0.158 0.000 2.372 139 K HA 0.017 4.334 4.320 -0.004 0.000 0.200 139 K C 0.737 177.257 176.600 -0.132 0.000 1.022 139 K CA 0.527 56.733 56.287 -0.135 0.000 1.125 139 K CB 0.673 33.095 32.500 -0.131 0.000 0.855 139 K HN 0.547 nan 8.250 nan 0.000 0.524 140 T N -1.659 112.806 114.554 -0.148 0.000 2.909 140 T HA 0.413 4.760 4.350 -0.004 0.000 0.289 140 T C 0.716 175.345 174.700 -0.117 0.000 1.005 140 T CA -0.501 61.520 62.100 -0.131 0.000 1.084 140 T CB 1.254 70.037 68.868 -0.142 0.000 0.975 140 T HN -0.049 nan 8.240 nan 0.000 0.509 141 M N 2.285 121.830 119.600 -0.091 0.000 2.876 141 M HA 0.375 4.852 4.480 -0.004 0.000 0.367 141 M C 0.752 177.042 176.300 -0.018 0.000 1.242 141 M CA -0.143 55.130 55.300 -0.045 0.000 0.889 141 M CB 0.180 32.763 32.600 -0.028 0.000 1.353 141 M HN 1.259 nan 8.290 nan 0.000 0.511 142 G N 0.188 108.948 108.800 -0.067 0.000 2.699 142 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.686 142 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.686 142 G C -1.354 173.514 174.900 -0.052 0.000 1.301 142 G CA -1.110 43.982 45.100 -0.014 0.000 0.816 142 G HN 0.477 nan 8.290 nan 0.000 0.595 143 W N 0.674 122.065 121.300 0.152 0.000 2.313 143 W HA 0.596 5.249 4.660 -0.012 0.000 0.328 143 W C 0.891 177.472 176.519 0.102 0.000 1.197 143 W CA -0.517 56.902 57.345 0.123 0.000 1.235 143 W CB 0.763 30.277 29.460 0.090 0.000 1.158 143 W HN 0.507 nan 8.180 nan 0.000 0.578 144 E N 1.039 121.462 120.200 0.373 0.000 2.349 144 E HA 0.398 4.746 4.350 -0.004 0.000 0.262 144 E C -0.049 176.654 176.600 0.173 0.000 1.088 144 E CA -0.389 56.151 56.400 0.233 0.000 0.899 144 E CB 1.079 30.892 29.700 0.187 0.000 1.044 144 E HN 0.483 nan 8.360 nan 0.000 0.420 145 A N 1.511 124.393 122.820 0.103 0.000 2.498 145 A HA 0.272 4.590 4.320 -0.004 0.000 0.239 145 A C 0.369 177.948 177.584 -0.008 0.000 1.068 145 A CA 0.163 52.226 52.037 0.043 0.000 0.766 145 A CB 0.082 19.103 19.000 0.034 0.000 1.003 145 A HN 0.553 nan 8.150 nan 0.000 0.497 146 S N 0.548 116.209 115.700 -0.065 0.000 2.671 146 S HA 0.846 5.314 4.470 -0.004 0.000 0.299 146 S C -0.521 174.014 174.600 -0.108 0.000 1.116 146 S CA -0.500 57.635 58.200 -0.108 0.000 0.912 146 S CB 1.882 64.956 63.200 -0.210 0.000 1.130 146 S HN 0.759 nan 8.310 nan 0.000 0.501 147 T N 1.316 115.811 114.554 -0.098 0.000 2.906 147 T HA 0.421 4.769 4.350 -0.004 0.000 0.302 147 T C -1.000 173.676 174.700 -0.040 0.000 1.002 147 T CA -0.450 61.614 62.100 -0.060 0.000 0.988 147 T CB 1.174 70.011 68.868 -0.053 0.000 0.972 147 T HN 0.738 nan 8.240 nan 0.000 0.447 148 E N 2.455 122.607 120.200 -0.081 0.000 2.301 148 E HA 0.344 4.691 4.350 -0.004 0.000 0.275 148 E C -0.164 176.338 176.600 -0.163 0.000 1.030 148 E CA -0.891 55.427 56.400 -0.136 0.000 0.852 148 E CB 0.766 30.348 29.700 -0.197 0.000 1.060 148 E HN 0.262 nan 8.360 nan 0.000 0.401 149 R N 4.982 125.342 120.500 -0.234 0.000 2.265 149 R HA 0.298 4.635 4.340 -0.004 0.000 0.328 149 R C -1.554 174.462 176.300 -0.475 0.000 0.969 149 R CA -0.575 55.219 56.100 -0.511 0.000 0.832 149 R CB 0.012 30.131 30.300 -0.302 0.000 1.139 149 R HN 0.453 nan 8.270 nan 0.000 0.457 150 L N 5.965 126.764 121.223 -0.706 0.000 2.334 150 L HA 0.608 4.946 4.340 -0.004 0.000 0.273 150 L C -0.764 175.890 176.870 -0.359 0.000 1.013 150 L CA -0.876 53.661 54.840 -0.505 0.000 0.816 150 L CB 1.491 43.177 42.059 -0.621 0.000 1.278 150 L HN 0.585 nan 8.230 nan 0.000 0.431 151 Y N 0.285 120.424 120.300 -0.269 0.000 2.592 151 Y HA 0.770 5.316 4.550 -0.008 0.000 0.334 151 Y C -3.115 172.750 175.900 -0.058 0.000 1.136 151 Y CA -2.457 55.569 58.100 -0.124 0.000 1.042 151 Y CB 1.284 39.696 38.460 -0.080 0.000 1.325 151 Y HN 0.333 nan 8.280 nan 0.000 0.457 152 P HA 0.466 nan 4.420 nan 0.000 0.288 152 P C -1.313 175.984 177.300 -0.005 0.000 1.267 152 P CA -0.363 62.678 63.100 -0.098 0.000 0.815 152 P CB 2.310 33.989 31.700 -0.035 0.000 0.989 153 R N 1.988 122.443 120.500 -0.075 0.000 2.579 153 R HA 0.202 4.539 4.340 -0.004 0.000 0.260 153 R C -0.832 175.449 176.300 -0.033 0.000 1.103 153 R CA -0.310 55.794 56.100 0.007 0.000 0.942 153 R CB 0.756 31.111 30.300 0.091 0.000 1.251 153 R HN 0.336 nan 8.270 nan 0.000 0.450 154 D N 2.442 122.840 120.400 -0.005 0.000 3.039 154 D HA -0.192 4.445 4.640 -0.004 0.000 0.222 154 D C 0.695 176.986 176.300 -0.014 0.000 1.179 154 D CA 2.326 56.320 54.000 -0.010 0.000 0.880 154 D CB -0.969 39.821 40.800 -0.017 0.000 1.115 154 D HN 1.070 nan 8.370 nan 0.000 0.416 155 G N -2.102 106.687 108.800 -0.018 0.000 2.157 155 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.239 155 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.239 155 G C 0.366 175.262 174.900 -0.007 0.000 0.982 155 G CA 0.955 46.054 45.100 -0.002 0.000 0.650 155 G HN 1.279 nan 8.290 nan 0.000 0.527 156 V N -2.824 117.044 119.914 -0.076 0.000 3.155 156 V HA 0.935 5.053 4.120 -0.004 0.000 0.313 156 V C -0.086 175.811 176.094 -0.328 0.000 1.162 156 V CA -1.535 60.682 62.300 -0.138 0.000 1.048 156 V CB 2.040 33.836 31.823 -0.046 0.000 1.092 156 V HN 0.794 nan 8.190 nan 0.000 0.447 157 L N 1.695 122.657 121.223 -0.436 0.000 2.295 157 L HA 0.672 5.009 4.340 -0.004 0.000 0.285 157 L C -0.176 176.564 176.870 -0.215 0.000 1.035 157 L CA -0.043 54.571 54.840 -0.378 0.000 0.806 157 L CB 0.975 42.770 42.059 -0.440 0.000 1.214 157 L HN 0.836 nan 8.230 nan 0.000 0.426 158 K N 3.240 123.360 120.400 -0.468 0.000 2.318 158 K HA 0.836 5.154 4.320 -0.004 0.000 0.249 158 K C -0.691 175.604 176.600 -0.508 0.000 0.942 158 K CA -0.901 55.053 56.287 -0.555 0.000 0.808 158 K CB 2.143 34.188 32.500 -0.759 0.000 1.189 158 K HN 0.806 nan 8.250 nan 0.000 0.428 159 G N 1.394 110.037 108.800 -0.263 0.000 2.620 159 G HA2 0.525 4.483 3.960 -0.004 0.000 0.301 159 G HA3 0.525 4.483 3.960 -0.004 0.000 0.301 159 G C -1.453 173.402 174.900 -0.076 0.000 1.347 159 G CA -0.368 44.662 45.100 -0.117 0.000 0.971 159 G HN 0.448 nan 8.290 nan 0.000 0.488 160 E N -0.178 119.983 120.200 -0.064 0.000 2.272 160 E HA 0.626 4.973 4.350 -0.004 0.000 0.269 160 E C -0.664 175.846 176.600 -0.151 0.000 0.877 160 E CA -0.447 55.900 56.400 -0.088 0.000 0.755 160 E CB 2.601 32.258 29.700 -0.072 0.000 1.192 160 E HN 0.512 nan 8.360 nan 0.000 0.422 161 I N 0.800 121.260 120.570 -0.183 0.000 2.686 161 I HA 0.392 4.559 4.170 -0.004 0.000 0.295 161 I C -0.787 175.162 176.117 -0.280 0.000 1.114 161 I CA -0.916 60.243 61.300 -0.234 0.000 1.038 161 I CB 2.081 39.887 38.000 -0.324 0.000 1.238 161 I HN 0.473 nan 8.210 nan 0.000 0.420 162 H N 4.650 123.660 119.070 -0.099 0.000 2.685 162 H HA 0.423 4.968 4.556 -0.017 0.000 0.286 162 H C -0.761 174.498 175.328 -0.116 0.000 1.102 162 H CA -0.411 55.591 56.048 -0.077 0.000 1.254 162 H CB 1.017 30.750 29.762 -0.047 0.000 1.397 162 H HN 0.381 nan 8.280 nan 0.000 0.473 163 K N 1.743 122.128 120.400 -0.024 0.000 2.238 163 K HA 0.855 5.173 4.320 -0.004 0.000 0.239 163 K C -0.960 175.739 176.600 0.164 0.000 0.987 163 K CA -1.095 55.176 56.287 -0.027 0.000 0.857 163 K CB 2.123 34.411 32.500 -0.353 0.000 1.154 163 K HN 0.522 nan 8.250 nan 0.000 0.439 164 A N 1.745 124.742 122.820 0.296 0.000 2.488 164 A HA 0.495 4.812 4.320 -0.004 0.000 0.298 164 A C -1.479 176.293 177.584 0.314 0.000 1.044 164 A CA -0.713 51.489 52.037 0.275 0.000 0.693 164 A CB 0.832 19.917 19.000 0.143 0.000 1.272 164 A HN 0.586 nan 8.150 nan 0.000 0.402 165 L N 2.263 123.564 121.223 0.129 0.000 2.289 165 L HA 0.385 4.723 4.340 -0.004 0.000 0.285 165 L C 0.249 177.169 176.870 0.083 0.000 1.049 165 L CA -0.502 54.289 54.840 -0.081 0.000 0.804 165 L CB 1.595 43.555 42.059 -0.166 0.000 1.195 165 L HN 0.705 nan 8.230 nan 0.000 0.428 166 K N 4.267 124.671 120.400 0.007 0.000 2.298 166 K HA 0.434 4.752 4.320 -0.004 0.000 0.280 166 K C -0.871 175.673 176.600 -0.092 0.000 1.032 166 K CA -0.281 55.956 56.287 -0.083 0.000 0.958 166 K CB 0.903 33.373 32.500 -0.052 0.000 0.978 166 K HN 0.420 nan 8.250 nan 0.000 0.472 167 L N 3.729 124.874 121.223 -0.131 0.000 2.322 167 L HA 0.244 4.582 4.340 -0.004 0.000 0.279 167 L C 1.503 178.322 176.870 -0.086 0.000 1.036 167 L CA -0.498 54.287 54.840 -0.091 0.000 0.807 167 L CB 1.490 43.508 42.059 -0.070 0.000 1.226 167 L HN 0.685 nan 8.230 nan 0.000 0.433 168 K N -0.310 120.050 120.400 -0.067 0.000 2.155 168 K HA -0.093 4.225 4.320 -0.004 0.000 0.203 168 K C 0.303 176.877 176.600 -0.043 0.000 1.052 168 K CA 1.271 57.528 56.287 -0.049 0.000 0.948 168 K CB 0.009 32.483 32.500 -0.042 0.000 0.728 168 K HN 0.488 nan 8.250 nan 0.000 0.448 169 D N 0.913 121.286 120.400 -0.045 0.000 2.349 169 D HA 0.136 4.774 4.640 -0.004 0.000 0.224 169 D C 0.110 176.390 176.300 -0.034 0.000 1.029 169 D CA 1.031 55.010 54.000 -0.035 0.000 0.879 169 D CB 0.576 41.356 40.800 -0.033 0.000 0.906 169 D HN 0.517 nan 8.370 nan 0.000 0.528 170 G N -1.350 107.420 108.800 -0.050 0.000 2.712 170 G HA2 0.431 4.389 3.960 -0.004 0.000 0.686 170 G HA3 0.431 4.389 3.960 -0.004 0.000 0.686 170 G C 0.238 175.096 174.900 -0.070 0.000 1.181 170 G CA -0.694 44.371 45.100 -0.059 0.000 0.762 170 G HN 0.761 nan 8.290 nan 0.000 0.641 171 G N 0.662 109.389 108.800 -0.122 0.000 2.549 171 G HA2 0.452 4.410 3.960 -0.004 0.000 0.404 171 G HA3 0.452 4.410 3.960 -0.004 0.000 0.404 171 G C -0.634 174.092 174.900 -0.290 0.000 1.292 171 G CA 0.482 45.521 45.100 -0.102 0.000 0.935 171 G HN 2.053 nan 8.290 nan 0.000 0.512 172 H N -1.685 117.434 119.070 0.082 0.000 2.821 172 H HA 0.637 5.190 4.556 -0.005 0.000 0.373 172 H C -1.254 174.191 175.328 0.194 0.000 1.165 172 H CA -0.417 55.699 56.048 0.113 0.000 1.154 172 H CB 2.001 31.816 29.762 0.089 0.000 1.765 172 H HN 0.718 nan 8.280 nan 0.000 0.549 173 Y N 2.873 123.279 120.300 0.177 0.000 2.376 173 Y HA 0.355 4.906 4.550 0.002 0.000 0.326 173 Y C -1.426 174.589 175.900 0.193 0.000 0.970 173 Y CA -1.150 57.044 58.100 0.156 0.000 1.248 173 Y CB 0.282 38.811 38.460 0.115 0.000 1.117 173 Y HN 0.481 nan 8.280 nan 0.000 0.476 174 L N 6.802 128.007 121.223 -0.031 0.000 2.367 174 L HA 0.528 4.865 4.340 -0.004 0.000 0.275 174 L C -0.603 176.145 176.870 -0.203 0.000 1.129 174 L CA -0.733 54.069 54.840 -0.064 0.000 0.839 174 L CB 0.475 42.539 42.059 0.009 0.000 1.133 174 L HN 0.338 nan 8.230 nan 0.000 0.453 175 V N 2.139 121.999 119.914 -0.090 0.000 2.686 175 V HA 0.339 4.456 4.120 -0.004 0.000 0.306 175 V C -0.382 175.727 176.094 0.024 0.000 1.065 175 V CA -0.732 61.462 62.300 -0.178 0.000 0.894 175 V CB 2.031 33.757 31.823 -0.161 0.000 1.004 175 V HN 0.757 nan 8.190 nan 0.000 0.424 176 E N 3.072 123.269 120.200 -0.006 0.000 2.151 176 E HA 0.536 4.883 4.350 -0.004 0.000 0.275 176 E C -1.839 174.825 176.600 0.107 0.000 0.936 176 E CA -0.551 55.877 56.400 0.045 0.000 0.777 176 E CB 1.156 30.858 29.700 0.004 0.000 1.108 176 E HN 0.486 nan 8.360 nan 0.000 0.401 177 F N 3.165 122.977 119.950 -0.229 0.000 2.420 177 F HA 0.409 4.930 4.527 -0.010 0.000 0.342 177 F C 0.175 175.855 175.800 -0.199 0.000 1.113 177 F CA -0.745 57.126 58.000 -0.216 0.000 1.059 177 F CB 1.504 40.363 39.000 -0.235 0.000 1.128 177 F HN 0.237 nan 8.300 nan 0.000 0.475 178 K N 2.600 122.971 120.400 -0.049 0.000 2.502 178 K HA 0.584 4.901 4.320 -0.004 0.000 0.254 178 K C -1.059 175.454 176.600 -0.145 0.000 0.947 178 K CA -0.535 55.699 56.287 -0.087 0.000 0.834 178 K CB 2.016 34.464 32.500 -0.087 0.000 1.112 178 K HN 0.522 nan 8.250 nan 0.000 0.427 179 S N 2.365 117.939 115.700 -0.211 0.000 2.566 179 S HA 0.621 5.089 4.470 -0.004 0.000 0.298 179 S C -0.652 173.612 174.600 -0.561 0.000 1.083 179 S CA -0.799 57.160 58.200 -0.401 0.000 0.978 179 S CB 1.124 63.992 63.200 -0.555 0.000 1.073 179 S HN 0.370 nan 8.310 nan 0.000 0.491 180 I N 2.013 122.238 120.570 -0.575 0.000 2.478 180 I HA 0.346 4.514 4.170 -0.004 0.000 0.287 180 I C -1.471 174.384 176.117 -0.436 0.000 1.042 180 I CA -0.391 60.643 61.300 -0.443 0.000 1.067 180 I CB 0.966 38.829 38.000 -0.229 0.000 1.233 180 I HN 0.565 nan 8.210 nan 0.000 0.431 181 Y N 6.259 126.571 120.300 0.021 0.000 2.353 181 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 181 Y C -0.040 175.928 175.900 0.113 0.000 0.972 181 Y CA -0.709 57.490 58.100 0.164 0.000 1.157 181 Y CB 1.216 39.937 38.460 0.435 0.000 1.157 181 Y HN 0.366 nan 8.280 nan 0.000 0.495 182 M N 3.736 123.244 119.600 -0.154 0.000 2.085 182 M HA 0.591 5.068 4.480 -0.004 0.000 0.309 182 M C -0.397 175.701 176.300 -0.336 0.000 0.947 182 M CA -0.704 54.524 55.300 -0.120 0.000 0.918 182 M CB 1.615 34.114 32.600 -0.167 0.000 1.504 182 M HN 0.700 nan 8.290 nan 0.000 0.420 183 A N 2.789 125.576 122.820 -0.055 0.000 2.354 183 A HA 0.292 4.609 4.320 -0.004 0.000 0.269 183 A C 1.098 178.610 177.584 -0.121 0.000 1.109 183 A CA -0.416 51.529 52.037 -0.153 0.000 0.800 183 A CB 0.632 19.427 19.000 -0.342 0.000 1.045 183 A HN 1.022 nan 8.150 nan 0.000 0.489 184 K N 0.433 120.752 120.400 -0.135 0.000 2.032 184 K HA -0.132 4.186 4.320 -0.004 0.000 0.209 184 K C -0.085 176.477 176.600 -0.064 0.000 1.048 184 K CA 1.543 57.772 56.287 -0.097 0.000 0.927 184 K CB -0.119 32.327 32.500 -0.089 0.000 0.712 184 K HN 0.551 nan 8.250 nan 0.000 0.441 185 K N 1.212 121.572 120.400 -0.067 0.000 2.274 185 K HA 0.234 4.551 4.320 -0.004 0.000 0.262 185 K C -2.594 173.990 176.600 -0.026 0.000 0.961 185 K CA -2.494 53.770 56.287 -0.039 0.000 0.833 185 K CB 1.796 34.274 32.500 -0.037 0.000 1.102 185 K HN 0.016 nan 8.250 nan 0.000 0.436 186 P HA -0.063 nan 4.420 nan 0.000 0.257 186 P C -0.116 177.225 177.300 0.068 0.000 1.227 186 P CA -0.134 63.007 63.100 0.070 0.000 0.981 186 P CB -0.078 31.660 31.700 0.064 0.000 1.044 187 V N 1.214 121.170 119.914 0.070 0.000 3.262 187 V HA 0.335 4.453 4.120 -0.004 0.000 0.313 187 V C 0.657 176.849 176.094 0.163 0.000 1.070 187 V CA -1.210 61.119 62.300 0.048 0.000 1.049 187 V CB 0.115 31.892 31.823 -0.077 0.000 1.157 187 V HN 0.329 nan 8.190 nan 0.000 0.454 188 Q N 0.421 120.286 119.800 0.108 0.000 2.269 188 Q HA 0.225 4.563 4.340 -0.004 0.000 0.300 188 Q C -0.917 175.182 176.000 0.165 0.000 1.070 188 Q CA 0.332 56.197 55.803 0.104 0.000 0.957 188 Q CB 0.176 28.941 28.738 0.045 0.000 1.131 188 Q HN 0.663 nan 8.270 nan 0.000 0.377 189 L N 7.485 128.761 121.223 0.087 0.000 2.307 189 L HA 0.522 4.860 4.340 -0.004 0.000 0.282 189 L C -1.765 175.087 176.870 -0.029 0.000 1.051 189 L CA -1.992 52.848 54.840 0.000 0.000 0.804 189 L CB 1.137 43.163 42.059 -0.055 0.000 1.197 189 L HN 0.672 nan 8.230 nan 0.000 0.431 190 P HA 0.248 nan 4.420 nan 0.000 0.282 190 P C -0.177 177.127 177.300 0.006 0.000 1.287 190 P CA -0.363 62.678 63.100 -0.098 0.000 0.792 190 P CB 1.052 32.580 31.700 -0.287 0.000 1.163 191 G N -1.028 107.807 108.800 0.059 0.000 2.714 191 G HA2 0.165 4.123 3.960 -0.004 0.000 0.197 191 G HA3 0.165 4.123 3.960 -0.004 0.000 0.197 191 G C -1.125 173.948 174.900 0.288 0.000 1.449 191 G CA -0.431 44.773 45.100 0.173 0.000 1.065 191 G HN 0.496 nan 8.290 nan 0.000 0.575 192 Y N 1.225 121.637 120.300 0.187 0.000 2.486 192 Y HA 0.491 5.037 4.550 -0.007 0.000 0.348 192 Y C -0.160 175.876 175.900 0.228 0.000 1.000 192 Y CA -0.424 57.774 58.100 0.163 0.000 1.253 192 Y CB -0.040 38.479 38.460 0.098 0.000 1.140 192 Y HN 0.490 nan 8.280 nan 0.000 0.526 193 Y N 3.035 123.190 120.300 -0.241 0.000 2.829 193 Y HA 0.699 5.249 4.550 -0.001 0.000 0.322 193 Y C -2.278 173.302 175.900 -0.533 0.000 1.357 193 Y CA -1.868 56.117 58.100 -0.192 0.000 1.081 193 Y CB 1.283 39.682 38.460 -0.101 0.000 1.339 193 Y HN 0.324 nan 8.280 nan 0.000 0.469 194 Y N 0.324 120.476 120.300 -0.247 0.000 2.499 194 Y HA 0.678 5.224 4.550 -0.006 0.000 0.347 194 Y C -0.979 174.707 175.900 -0.356 0.000 0.987 194 Y CA -1.297 56.598 58.100 -0.341 0.000 1.044 194 Y CB 2.501 40.884 38.460 -0.129 0.000 1.245 194 Y HN 0.511 nan 8.280 nan 0.000 0.461 195 V N 3.225 123.010 119.914 -0.215 0.000 2.443 195 V HA 0.281 4.399 4.120 -0.004 0.000 0.293 195 V C -0.952 175.067 176.094 -0.125 0.000 1.021 195 V CA -0.936 61.248 62.300 -0.193 0.000 0.848 195 V CB 1.431 33.092 31.823 -0.270 0.000 0.998 195 V HN 0.690 nan 8.190 nan 0.000 0.424 196 D N 2.896 123.239 120.400 -0.096 0.000 2.256 196 D HA 0.656 5.294 4.640 -0.004 0.000 0.250 196 D C -0.176 176.066 176.300 -0.097 0.000 1.093 196 D CA 0.241 54.191 54.000 -0.085 0.000 0.882 196 D CB 1.876 42.638 40.800 -0.064 0.000 1.185 196 D HN 0.532 nan 8.370 nan 0.000 0.437 197 S N 1.277 116.917 115.700 -0.100 0.000 2.579 197 S HA 0.579 5.046 4.470 -0.004 0.000 0.272 197 S C -0.736 173.822 174.600 -0.070 0.000 1.141 197 S CA -0.911 57.227 58.200 -0.103 0.000 0.843 197 S CB 2.648 65.754 63.200 -0.156 0.000 1.122 197 S HN 0.345 nan 8.310 nan 0.000 0.468 198 K N 1.854 122.228 120.400 -0.043 0.000 2.619 198 K HA 0.460 4.777 4.320 -0.004 0.000 0.251 198 K C -2.084 174.541 176.600 0.043 0.000 0.987 198 K CA -0.364 55.936 56.287 0.020 0.000 0.844 198 K CB 1.234 33.771 32.500 0.061 0.000 1.237 198 K HN 0.629 nan 8.250 nan 0.000 0.447 199 L N 4.037 125.314 121.223 0.089 0.000 2.296 199 L HA 0.533 4.870 4.340 -0.004 0.000 0.286 199 L C -1.255 175.773 176.870 0.263 0.000 1.023 199 L CA -0.313 54.620 54.840 0.154 0.000 0.812 199 L CB 1.117 43.259 42.059 0.139 0.000 1.223 199 L HN 0.646 nan 8.230 nan 0.000 0.421 200 D N 5.450 126.020 120.400 0.283 0.000 2.619 200 D HA 0.379 5.017 4.640 -0.004 0.000 0.241 200 D C -0.661 175.816 176.300 0.295 0.000 1.087 200 D CA -0.374 53.799 54.000 0.288 0.000 0.851 200 D CB 2.887 43.846 40.800 0.264 0.000 1.474 200 D HN 0.233 nan 8.370 nan 0.000 0.478 201 I N 2.023 122.759 120.570 0.275 0.000 2.337 201 I HA 0.053 4.221 4.170 -0.004 0.000 0.291 201 I C 1.831 178.059 176.117 0.185 0.000 1.046 201 I CA -0.011 61.440 61.300 0.252 0.000 1.324 201 I CB 0.647 38.807 38.000 0.266 0.000 1.409 201 I HN 0.422 nan 8.210 nan 0.000 0.494 202 T N 0.994 115.632 114.554 0.139 0.000 3.037 202 T HA 0.113 4.460 4.350 -0.004 0.000 0.252 202 T C 0.718 175.422 174.700 0.007 0.000 1.073 202 T CA -0.039 62.104 62.100 0.070 0.000 1.091 202 T CB 0.346 69.247 68.868 0.054 0.000 0.935 202 T HN 0.514 nan 8.240 nan 0.000 0.488 203 S N 0.722 116.417 115.700 -0.009 0.000 2.537 203 S HA 0.582 5.049 4.470 -0.004 0.000 0.271 203 S C -1.904 172.605 174.600 -0.151 0.000 1.148 203 S CA -0.810 57.315 58.200 -0.126 0.000 0.868 203 S CB 1.236 64.361 63.200 -0.124 0.000 1.115 203 S HN 0.903 nan 8.310 nan 0.000 0.461 204 H N 0.368 119.248 119.070 -0.316 0.000 3.094 204 H HA 0.596 5.150 4.556 -0.003 0.000 0.335 204 H C -0.841 174.217 175.328 -0.450 0.000 1.254 204 H CA -1.023 54.718 56.048 -0.512 0.000 1.240 204 H CB 0.103 29.313 29.762 -0.919 0.000 1.936 204 H HN 0.608 nan 8.280 nan 0.000 0.536 205 N N 0.790 119.290 118.700 -0.334 0.000 2.405 205 N HA 0.106 4.844 4.740 -0.004 0.000 0.269 205 N C 0.701 176.096 175.510 -0.191 0.000 1.249 205 N CA -0.498 52.404 53.050 -0.247 0.000 0.974 205 N CB 0.559 38.943 38.487 -0.173 0.000 1.204 205 N HN 0.869 nan 8.380 nan 0.000 0.565 206 E N -0.815 119.320 120.200 -0.108 0.000 2.070 206 E HA -0.231 4.117 4.350 -0.004 0.000 0.197 206 E C 0.016 176.637 176.600 0.035 0.000 1.004 206 E CA 1.974 58.357 56.400 -0.028 0.000 0.805 206 E CB -0.165 29.523 29.700 -0.020 0.000 0.744 206 E HN 0.790 nan 8.360 nan 0.000 0.451 207 D N -1.707 118.703 120.400 0.016 0.000 2.358 207 D HA -0.081 4.556 4.640 -0.004 0.000 0.224 207 D C -0.400 175.982 176.300 0.137 0.000 1.123 207 D CA -0.342 53.703 54.000 0.074 0.000 0.833 207 D CB -0.537 40.274 40.800 0.018 0.000 0.946 207 D HN 0.159 nan 8.370 nan 0.000 0.505 208 Y N -0.021 120.205 120.300 -0.123 0.000 3.589 208 Y HA -0.300 4.249 4.550 -0.002 0.000 0.218 208 Y C 1.653 177.402 175.900 -0.252 0.000 1.234 208 Y CA 0.882 58.840 58.100 -0.236 0.000 1.576 208 Y CB -2.648 35.669 38.460 -0.237 0.000 1.487 208 Y HN 0.318 nan 8.280 nan 0.000 0.616 209 T N -3.419 111.082 114.554 -0.088 0.000 3.035 209 T HA 0.275 4.622 4.350 -0.004 0.000 0.259 209 T C 0.588 175.214 174.700 -0.122 0.000 1.078 209 T CA 0.702 62.768 62.100 -0.057 0.000 1.132 209 T CB 0.594 69.452 68.868 -0.017 0.000 0.900 209 T HN 0.314 nan 8.240 nan 0.000 0.480 210 I N 1.930 122.379 120.570 -0.202 0.000 2.439 210 I HA 0.554 4.722 4.170 -0.004 0.000 0.285 210 I C -1.278 174.640 176.117 -0.332 0.000 1.021 210 I CA -1.158 60.013 61.300 -0.214 0.000 1.091 210 I CB 2.359 40.269 38.000 -0.150 0.000 1.242 210 I HN -0.081 nan 8.210 nan 0.000 0.439 211 V N 5.275 124.951 119.914 -0.396 0.000 2.841 211 V HA 0.447 4.565 4.120 -0.004 0.000 0.310 211 V C -0.568 175.393 176.094 -0.221 0.000 1.090 211 V CA -0.734 61.300 62.300 -0.442 0.000 0.930 211 V CB 2.505 33.733 31.823 -0.991 0.000 1.014 211 V HN 0.650 nan 8.190 nan 0.000 0.425 212 E N 2.615 122.744 120.200 -0.118 0.000 2.222 212 E HA 0.641 4.988 4.350 -0.004 0.000 0.267 212 E C -1.261 175.389 176.600 0.082 0.000 0.884 212 E CA -0.682 55.708 56.400 -0.016 0.000 0.764 212 E CB 2.594 32.279 29.700 -0.025 0.000 1.169 212 E HN 0.659 nan 8.360 nan 0.000 0.413 213 Q N 1.436 121.330 119.800 0.157 0.000 2.433 213 Q HA 0.494 4.832 4.340 -0.004 0.000 0.279 213 Q C -1.554 174.609 176.000 0.272 0.000 1.105 213 Q CA -1.048 54.905 55.803 0.249 0.000 0.815 213 Q CB 2.618 31.558 28.738 0.336 0.000 1.403 213 Q HN 0.520 nan 8.270 nan 0.000 0.435 214 Y N 0.290 120.676 120.300 0.142 0.000 2.421 214 Y HA 0.387 4.935 4.550 -0.003 0.000 0.339 214 Y C -1.393 174.581 175.900 0.123 0.000 0.996 214 Y CA -0.504 57.663 58.100 0.111 0.000 1.046 214 Y CB 1.803 40.309 38.460 0.076 0.000 1.226 214 Y HN 0.636 nan 8.280 nan 0.000 0.445 215 E N 5.968 125.870 120.200 -0.495 0.000 2.248 215 E HA 0.422 4.769 4.350 -0.004 0.000 0.267 215 E C -1.566 174.713 176.600 -0.535 0.000 0.877 215 E CA -1.125 55.062 56.400 -0.354 0.000 0.759 215 E CB 1.717 31.332 29.700 -0.141 0.000 1.182 215 E HN 0.787 nan 8.360 nan 0.000 0.418 216 R N 2.340 122.667 120.500 -0.288 0.000 2.439 216 R HA 0.383 4.721 4.340 -0.004 0.000 0.310 216 R C -1.492 174.762 176.300 -0.076 0.000 0.955 216 R CA -0.238 55.779 56.100 -0.138 0.000 0.853 216 R CB 1.854 32.155 30.300 0.001 0.000 1.171 216 R HN 0.477 nan 8.270 nan 0.000 0.449 217 T N 2.327 116.846 114.554 -0.058 0.000 2.971 217 T HA 0.308 4.655 4.350 -0.004 0.000 0.304 217 T C -1.720 172.934 174.700 -0.075 0.000 1.038 217 T CA -0.564 61.489 62.100 -0.079 0.000 1.007 217 T CB 1.384 70.186 68.868 -0.110 0.000 1.055 217 T HN 0.736 nan 8.240 nan 0.000 0.451 218 E N 2.857 122.999 120.200 -0.096 0.000 2.291 218 E HA 0.580 4.928 4.350 -0.004 0.000 0.276 218 E C -0.280 176.222 176.600 -0.163 0.000 0.896 218 E CA -0.858 55.473 56.400 -0.115 0.000 0.774 218 E CB 1.465 31.134 29.700 -0.051 0.000 1.227 218 E HN 0.850 nan 8.360 nan 0.000 0.413 219 G N 3.129 111.747 108.800 -0.304 0.000 2.420 219 G HA2 0.607 4.564 3.960 -0.004 0.000 0.284 219 G HA3 0.607 4.564 3.960 -0.004 0.000 0.284 219 G C -0.615 174.231 174.900 -0.090 0.000 1.177 219 G CA -0.396 44.544 45.100 -0.267 0.000 0.841 219 G HN 0.627 nan 8.290 nan 0.000 0.527 220 R N 0.208 120.762 120.500 0.091 0.000 2.728 220 R HA 0.403 4.741 4.340 -0.004 0.000 0.274 220 R C -1.171 175.252 176.300 0.204 0.000 1.030 220 R CA -1.049 55.105 56.100 0.089 0.000 0.876 220 R CB 0.960 31.302 30.300 0.069 0.000 1.259 220 R HN 0.471 nan 8.270 nan 0.000 0.468 221 H N 0.179 119.394 119.070 0.241 0.000 2.505 221 H HA 0.176 4.729 4.556 -0.005 0.000 0.358 221 H C -0.325 175.187 175.328 0.306 0.000 1.304 221 H CA -0.166 56.068 56.048 0.310 0.000 1.393 221 H CB 0.739 30.636 29.762 0.224 0.000 1.591 221 H HN 0.431 nan 8.280 nan 0.000 0.595 222 H N 1.516 120.845 119.070 0.432 0.000 2.815 222 H HA -0.036 4.516 4.556 -0.005 0.000 0.350 222 H C 1.149 176.523 175.328 0.078 0.000 1.080 222 H CA -0.011 56.131 56.048 0.157 0.000 1.433 222 H CB 0.740 30.620 29.762 0.198 0.000 1.432 222 H HN 0.489 nan 8.280 nan 0.000 0.592 223 L N 4.052 125.077 121.223 -0.331 0.000 2.261 223 L HA -0.225 4.112 4.340 -0.004 0.000 0.216 223 L C 1.574 178.618 176.870 0.291 0.000 1.114 223 L CA 0.743 55.530 54.840 -0.089 0.000 0.777 223 L CB -0.310 41.602 42.059 -0.246 0.000 0.910 223 L HN 0.524 nan 8.230 nan 0.000 0.440 224 F N -0.806 119.302 119.950 0.264 0.000 2.698 224 F HA 0.181 4.707 4.527 -0.003 0.000 0.295 224 F C 1.280 177.170 175.800 0.149 0.000 1.124 224 F CA -0.308 57.821 58.000 0.214 0.000 1.426 224 F CB -0.577 38.572 39.000 0.248 0.000 1.120 224 F HN -0.095 nan 8.300 nan 0.000 0.583 225 L N 0.000 121.436 121.223 0.354 0.000 2.949 225 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 225 L CA 0.000 54.944 54.840 0.173 0.000 0.813 225 L CB 0.000 42.142 42.059 0.138 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502