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 2qu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 5.386 126.615 121.223 0.009 0.000 2.305 2 L HA 0.881 5.222 4.340 0.000 0.000 0.284 2 L C -1.441 175.372 176.870 -0.095 0.000 1.013 2 L CA -0.837 53.942 54.840 -0.102 0.000 0.819 2 L CB 1.434 43.439 42.059 -0.090 0.000 1.227 2 L HN 0.689 nan 8.230 nan 0.000 0.417 3 V N 4.651 124.425 119.914 -0.235 0.000 2.495 3 V HA 0.408 4.528 4.120 0.000 0.000 0.298 3 V C -0.487 175.429 176.094 -0.296 0.000 1.031 3 V CA -0.541 61.692 62.300 -0.112 0.000 0.871 3 V CB 1.707 33.448 31.823 -0.138 0.000 0.988 3 V HN 0.433 nan 8.190 nan 0.000 0.432 4 F N 4.790 124.815 119.950 0.124 0.000 2.408 4 F HA 0.638 5.165 4.527 0.000 0.000 0.344 4 F C 0.251 176.085 175.800 0.056 0.000 1.112 4 F CA -0.440 57.608 58.000 0.080 0.000 1.096 4 F CB 1.151 40.234 39.000 0.139 0.000 1.129 4 F HN 0.233 nan 8.300 nan 0.000 0.486 5 I N 2.718 123.351 120.570 0.105 0.000 2.447 5 I HA 0.190 4.360 4.170 0.000 0.000 0.287 5 I C -0.971 175.177 176.117 0.053 0.000 1.023 5 I CA -0.714 60.617 61.300 0.051 0.000 1.083 5 I CB 1.835 39.792 38.000 -0.071 0.000 1.245 5 I HN 0.404 nan 8.210 nan 0.000 0.434 6 D N 6.641 127.082 120.400 0.069 0.000 2.518 6 D HA 0.097 4.737 4.640 0.000 0.000 0.230 6 D C -0.563 175.765 176.300 0.046 0.000 1.138 6 D CA -0.457 53.572 54.000 0.047 0.000 0.964 6 D CB 0.463 41.283 40.800 0.033 0.000 1.011 6 D HN 0.388 nan 8.370 nan 0.000 0.517 7 D N 1.891 122.332 120.400 0.068 0.000 2.522 7 D HA 0.313 4.953 4.640 0.000 0.000 0.218 7 D C 0.828 177.209 176.300 0.134 0.000 1.149 7 D CA -0.712 53.367 54.000 0.132 0.000 0.981 7 D CB 0.521 41.435 40.800 0.190 0.000 1.041 7 D HN 0.279 nan 8.370 nan 0.000 0.518 8 G N 0.194 109.024 108.800 0.050 0.000 2.510 8 G HA2 0.291 4.251 3.960 0.000 0.000 0.280 8 G HA3 0.291 4.251 3.960 0.000 0.000 0.280 8 G C 0.963 175.804 174.900 -0.099 0.000 1.386 8 G CA -0.316 44.781 45.100 -0.006 0.000 1.047 8 G HN 0.319 nan 8.290 nan 0.000 0.527 9 S N -2.099 113.518 115.700 -0.138 0.000 2.561 9 S HA -0.036 4.434 4.470 0.000 0.000 0.225 9 S C 1.614 176.029 174.600 -0.308 0.000 0.977 9 S CA 1.478 59.527 58.200 -0.251 0.000 0.926 9 S CB -0.090 63.017 63.200 -0.155 0.000 0.769 9 S HN 0.919 nan 8.310 nan 0.000 0.533 10 T N -1.437 112.984 114.554 -0.222 0.000 2.986 10 T HA 0.302 4.652 4.350 0.000 0.000 0.264 10 T C 0.094 174.706 174.700 -0.147 0.000 0.964 10 T CA -0.040 61.947 62.100 -0.189 0.000 0.895 10 T CB -0.393 68.397 68.868 -0.131 0.000 1.163 10 T HN 0.724 nan 8.240 nan 0.000 0.517 11 N N -0.213 118.413 118.700 -0.123 0.000 3.465 11 N HA 0.352 5.092 4.740 0.000 0.000 0.244 11 N C -2.306 173.197 175.510 -0.012 0.000 1.454 11 N CA -0.922 52.096 53.050 -0.053 0.000 0.865 11 N CB 0.454 38.904 38.487 -0.061 0.000 1.439 11 N HN -0.025 nan 8.380 nan 0.000 0.480 12 I N 0.616 121.199 120.570 0.022 0.000 2.389 12 I HA 0.379 4.549 4.170 0.000 0.000 0.288 12 I C -0.510 175.609 176.117 0.003 0.000 0.999 12 I CA -0.239 61.086 61.300 0.042 0.000 1.129 12 I CB 1.502 39.558 38.000 0.093 0.000 1.288 12 I HN 0.393 nan 8.210 nan 0.000 0.444 13 K N 6.822 127.233 120.400 0.019 0.000 2.292 13 K HA 0.764 5.084 4.320 0.000 0.000 0.257 13 K C -1.186 175.508 176.600 0.157 0.000 0.940 13 K CA -0.648 55.673 56.287 0.057 0.000 0.811 13 K CB 2.132 34.614 32.500 -0.029 0.000 1.120 13 K HN 0.415 nan 8.250 nan 0.000 0.428 14 L N 1.854 123.235 121.223 0.263 0.000 2.333 14 L HA 0.535 4.875 4.340 0.000 0.000 0.269 14 L C -0.579 176.511 176.870 0.367 0.000 1.010 14 L CA -0.941 54.100 54.840 0.335 0.000 0.818 14 L CB 1.989 44.297 42.059 0.415 0.000 1.306 14 L HN 0.610 nan 8.230 nan 0.000 0.430 15 Q N 1.504 121.535 119.800 0.385 0.000 2.320 15 Q HA 0.505 4.845 4.340 0.000 0.000 0.272 15 Q C -2.131 174.097 176.000 0.379 0.000 1.023 15 Q CA -0.680 55.210 55.803 0.144 0.000 0.855 15 Q CB 2.622 31.339 28.738 -0.035 0.000 1.367 15 Q HN 0.585 nan 8.270 nan 0.000 0.406 16 W N 1.441 122.734 121.300 -0.012 0.000 3.005 16 W HA 0.480 5.140 4.660 0.000 0.000 0.343 16 W C -2.096 174.422 176.519 -0.002 0.000 1.243 16 W CA -0.787 56.617 57.345 0.098 0.000 1.186 16 W CB 0.985 30.498 29.460 0.089 0.000 1.453 16 W HN 0.614 nan 8.180 nan 0.000 0.575 17 Q N 2.031 122.010 119.800 0.298 0.000 2.322 17 Q HA 0.275 4.615 4.340 0.000 0.000 0.265 17 Q C -0.092 176.074 176.000 0.277 0.000 0.985 17 Q CA -0.504 55.395 55.803 0.159 0.000 0.849 17 Q CB 1.603 30.516 28.738 0.291 0.000 1.274 17 Q HN 0.414 nan 8.270 nan 0.000 0.449 18 E N 1.332 121.631 120.200 0.164 0.000 2.397 18 E HA 0.058 4.408 4.350 0.000 0.000 0.254 18 E C 0.766 177.449 176.600 0.138 0.000 1.231 18 E CA 0.079 56.602 56.400 0.206 0.000 0.954 18 E CB 0.926 30.712 29.700 0.142 0.000 1.024 18 E HN 0.754 nan 8.360 nan 0.000 0.481 19 S N 1.425 117.196 115.700 0.118 0.000 2.380 19 S HA -0.244 4.226 4.470 0.000 0.000 0.229 19 S C 1.312 175.952 174.600 0.065 0.000 1.050 19 S CA 2.068 60.318 58.200 0.083 0.000 1.100 19 S CB -0.435 62.804 63.200 0.065 0.000 0.984 19 S HN 0.627 nan 8.310 nan 0.000 0.434 20 D N 0.599 121.031 120.400 0.053 0.000 2.087 20 D HA -0.011 4.629 4.640 0.000 0.000 0.218 20 D C 1.537 177.862 176.300 0.042 0.000 0.982 20 D CA 1.660 55.683 54.000 0.039 0.000 0.900 20 D CB -0.688 40.128 40.800 0.027 0.000 1.072 20 D HN 0.552 nan 8.370 nan 0.000 0.459 21 G N -0.774 108.046 108.800 0.034 0.000 3.988 21 G HA2 0.050 4.010 3.960 0.000 0.000 0.195 21 G HA3 0.050 4.010 3.960 0.000 0.000 0.195 21 G C 0.134 175.037 174.900 0.006 0.000 1.060 21 G CA 0.360 45.482 45.100 0.035 0.000 0.847 21 G HN 0.583 nan 8.290 nan 0.000 0.515 22 T N 0.602 115.143 114.554 -0.021 0.000 2.928 22 T HA 0.531 4.881 4.350 0.000 0.000 0.305 22 T C 0.332 174.935 174.700 -0.161 0.000 1.035 22 T CA 0.052 62.104 62.100 -0.080 0.000 1.145 22 T CB 1.625 70.446 68.868 -0.078 0.000 0.963 22 T HN 0.129 nan 8.240 nan 0.000 0.545 23 I N 2.878 123.302 120.570 -0.244 0.000 2.315 23 I HA 0.330 4.500 4.170 0.000 0.000 0.291 23 I C 0.641 176.427 176.117 -0.552 0.000 1.006 23 I CA -0.664 60.379 61.300 -0.428 0.000 1.265 23 I CB 0.975 38.705 38.000 -0.450 0.000 1.387 23 I HN 0.549 nan 8.210 nan 0.000 0.475 24 K N 6.092 125.968 120.400 -0.874 0.000 2.208 24 K HA 0.627 4.947 4.320 0.000 0.000 0.247 24 K C -0.922 175.010 176.600 -1.114 0.000 0.953 24 K CA -0.848 54.833 56.287 -1.011 0.000 0.837 24 K CB 2.202 33.982 32.500 -1.200 0.000 1.131 24 K HN 0.507 nan 8.250 nan 0.000 0.431 25 Q N 0.687 120.053 119.800 -0.722 0.000 2.433 25 Q HA 0.404 4.744 4.340 0.000 0.000 0.279 25 Q C -1.486 174.496 176.000 -0.030 0.000 1.105 25 Q CA -0.972 54.565 55.803 -0.444 0.000 0.815 25 Q CB 2.385 30.657 28.738 -0.776 0.000 1.403 25 Q HN 0.517 nan 8.270 nan 0.000 0.435 26 H N 0.269 119.430 119.070 0.152 0.000 3.079 26 H HA 0.594 5.151 4.556 0.000 0.000 0.356 26 H C -2.121 173.371 175.328 0.273 0.000 1.221 26 H CA -0.537 55.658 56.048 0.246 0.000 1.185 26 H CB 1.221 31.184 29.762 0.335 0.000 1.882 26 H HN 0.646 nan 8.280 nan 0.000 0.543 27 I N 3.292 123.651 120.570 -0.352 0.000 2.545 27 I HA 0.597 4.767 4.170 0.000 0.000 0.292 27 I C -1.253 174.561 176.117 -0.504 0.000 1.040 27 I CA -0.265 60.860 61.300 -0.292 0.000 1.068 27 I CB 1.506 39.433 38.000 -0.120 0.000 1.251 27 I HN 0.550 nan 8.210 nan 0.000 0.424 28 S N 7.692 123.234 115.700 -0.264 0.000 2.569 28 S HA 0.690 5.160 4.470 0.000 0.000 0.280 28 S C -2.814 171.799 174.600 0.023 0.000 1.111 28 S CA -1.379 56.750 58.200 -0.118 0.000 0.887 28 S CB 2.136 65.323 63.200 -0.022 0.000 1.095 28 S HN 0.480 nan 8.310 nan 0.000 0.476 29 P HA 0.283 nan 4.420 nan 0.000 0.274 29 P C -0.627 176.823 177.300 0.249 0.000 1.256 29 P CA -0.245 62.931 63.100 0.127 0.000 0.795 29 P CB 0.363 32.158 31.700 0.159 0.000 1.038 30 N N -1.907 116.904 118.700 0.185 0.000 2.204 30 N HA -0.012 4.728 4.740 0.000 0.000 0.219 30 N C -0.372 175.350 175.510 0.354 0.000 1.151 30 N CA -0.323 52.926 53.050 0.331 0.000 0.867 30 N CB -0.564 37.901 38.487 -0.037 0.000 1.043 30 N HN 0.188 nan 8.380 nan 0.000 0.516 31 S N 0.345 116.068 115.700 0.037 0.000 2.411 31 S HA 0.532 5.002 4.470 0.000 0.000 0.304 31 S C -0.794 173.481 174.600 -0.541 0.000 1.098 31 S CA -0.650 57.450 58.200 -0.166 0.000 1.068 31 S CB -0.824 62.211 63.200 -0.276 0.000 1.032 31 S HN 0.140 nan 8.310 nan 0.000 0.511 32 F N 1.541 121.531 119.950 0.066 0.000 2.576 32 F HA 0.610 5.137 4.527 0.000 0.000 0.313 32 F C 0.122 175.997 175.800 0.125 0.000 1.078 32 F CA -1.007 57.050 58.000 0.095 0.000 0.921 32 F CB 2.252 41.326 39.000 0.124 0.000 1.232 32 F HN 0.549 nan 8.300 nan 0.000 0.459 33 K N 0.355 120.927 120.400 0.287 0.000 2.340 33 K HA 0.624 4.944 4.320 0.000 0.000 0.244 33 K C -0.607 176.170 176.600 0.294 0.000 0.973 33 K CA -1.136 55.290 56.287 0.231 0.000 0.828 33 K CB 2.340 34.903 32.500 0.105 0.000 1.226 33 K HN 0.641 nan 8.250 nan 0.000 0.437 34 R N 1.729 122.351 120.500 0.203 0.000 4.496 34 R HA 0.025 4.365 4.340 0.000 0.000 0.211 34 R C -1.015 175.277 176.300 -0.014 0.000 1.738 34 R CA 0.175 56.292 56.100 0.029 0.000 1.528 34 R CB -0.250 30.059 30.300 0.016 0.000 1.414 34 R HN 0.894 nan 8.270 nan 0.000 0.812 35 E N -0.407 119.826 120.200 0.055 0.000 2.417 35 E HA 0.036 4.386 4.350 0.000 0.000 0.280 35 E C -1.513 175.202 176.600 0.192 0.000 1.112 35 E CA -1.026 55.437 56.400 0.104 0.000 0.863 35 E CB 0.265 30.021 29.700 0.093 0.000 1.346 35 E HN 0.137 nan 8.360 nan 0.000 0.443 36 W N 1.541 122.847 121.300 0.009 0.000 2.311 36 W HA 0.571 5.232 4.660 0.000 0.000 0.310 36 W C -0.775 175.754 176.519 0.016 0.000 1.274 36 W CA -0.069 57.288 57.345 0.020 0.000 1.215 36 W CB 1.388 30.844 29.460 -0.008 0.000 1.227 36 W HN 0.652 nan 8.180 nan 0.000 0.523 37 A N 5.852 128.612 122.820 -0.099 0.000 2.320 37 A HA 0.412 4.732 4.320 0.000 0.000 0.287 37 A C -0.887 176.677 177.584 -0.033 0.000 1.181 37 A CA -0.477 51.535 52.037 -0.042 0.000 0.831 37 A CB 1.202 20.164 19.000 -0.064 0.000 1.102 37 A HN 0.517 nan 8.150 nan 0.000 0.513 38 V N 2.740 122.675 119.914 0.034 0.000 2.644 38 V HA 0.726 4.846 4.120 0.000 0.000 0.295 38 V C 0.232 176.255 176.094 -0.119 0.000 1.053 38 V CA 0.184 62.476 62.300 -0.013 0.000 0.987 38 V CB 1.797 33.568 31.823 -0.087 0.000 1.006 38 V HN 1.069 nan 8.190 nan 0.000 0.472 39 S N 4.176 119.773 115.700 -0.172 0.000 2.547 39 S HA 0.557 5.028 4.470 0.000 0.000 0.281 39 S C -0.378 174.087 174.600 -0.225 0.000 1.118 39 S CA -0.525 57.592 58.200 -0.138 0.000 0.947 39 S CB 1.277 64.448 63.200 -0.047 0.000 1.053 39 S HN 0.590 nan 8.310 nan 0.000 0.482 40 F N 2.898 122.871 119.950 0.038 0.000 2.731 40 F HA 0.333 4.860 4.527 0.000 0.000 0.304 40 F C 1.942 177.757 175.800 0.024 0.000 1.133 40 F CA 0.551 58.570 58.000 0.032 0.000 1.380 40 F CB 0.291 39.307 39.000 0.027 0.000 1.079 40 F HN 0.950 nan 8.300 nan 0.000 0.550 41 G N 0.227 109.098 108.800 0.118 0.000 2.175 41 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 41 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 41 G C 1.077 176.024 174.900 0.078 0.000 0.982 41 G CA 0.558 45.704 45.100 0.077 0.000 0.641 41 G HN 0.432 nan 8.290 nan 0.000 0.527 42 D N 0.534 121.001 120.400 0.112 0.000 2.162 42 D HA 0.039 4.679 4.640 0.000 0.000 0.205 42 D C 1.144 177.487 176.300 0.071 0.000 0.964 42 D CA 1.445 55.500 54.000 0.092 0.000 0.847 42 D CB -0.024 40.845 40.800 0.116 0.000 0.988 42 D HN 0.722 nan 8.370 nan 0.000 0.480 43 K N 0.099 120.542 120.400 0.072 0.000 2.350 43 K HA 0.490 4.810 4.320 0.000 0.000 0.241 43 K C -0.707 175.918 176.600 0.042 0.000 0.994 43 K CA -1.020 55.307 56.287 0.066 0.000 0.839 43 K CB 2.134 34.683 32.500 0.083 0.000 1.244 43 K HN -0.312 nan 8.250 nan 0.000 0.443 44 K N 1.137 121.571 120.400 0.057 0.000 2.298 44 K HA 0.270 4.590 4.320 0.000 0.000 0.280 44 K C -0.251 176.379 176.600 0.050 0.000 1.032 44 K CA -0.775 55.514 56.287 0.004 0.000 0.958 44 K CB 1.240 33.767 32.500 0.045 0.000 0.978 44 K HN 0.544 nan 8.250 nan 0.000 0.472 45 V N -0.576 119.269 119.914 -0.115 0.000 2.925 45 V HA 0.603 4.724 4.120 0.000 0.000 0.311 45 V C -1.323 174.624 176.094 -0.245 0.000 1.104 45 V CA -1.148 61.145 62.300 -0.011 0.000 0.954 45 V CB 1.283 33.064 31.823 -0.070 0.000 1.022 45 V HN 0.536 nan 8.190 nan 0.000 0.427 46 F N 1.783 121.726 119.950 -0.012 0.000 2.434 46 F HA 0.567 5.095 4.527 0.000 0.000 0.355 46 F C 0.204 175.798 175.800 -0.345 0.000 1.115 46 F CA -0.586 57.320 58.000 -0.157 0.000 1.010 46 F CB 1.350 40.447 39.000 0.163 0.000 1.234 46 F HN 0.587 nan 8.300 nan 0.000 0.439 47 N N 3.203 121.595 118.700 -0.514 0.000 2.444 47 N HA 0.423 5.163 4.740 0.000 0.000 0.262 47 N C -1.366 173.844 175.510 -0.500 0.000 0.974 47 N CA -0.568 52.076 53.050 -0.676 0.000 0.933 47 N CB 1.171 38.713 38.487 -1.575 0.000 1.137 47 N HN 0.398 nan 8.380 nan 0.000 0.498 48 Y N 0.356 120.664 120.300 0.012 0.000 2.528 48 Y HA 0.547 5.097 4.550 0.000 0.000 0.335 48 Y C 0.393 176.406 175.900 0.188 0.000 1.093 48 Y CA -0.749 57.424 58.100 0.121 0.000 1.134 48 Y CB 1.990 40.552 38.460 0.170 0.000 1.253 48 Y HN 0.227 nan 8.280 nan 0.000 0.478 49 T N 2.849 117.614 114.554 0.352 0.000 2.881 49 T HA 0.316 4.666 4.350 0.000 0.000 0.291 49 T C -0.263 174.563 174.700 0.211 0.000 0.990 49 T CA -0.427 61.836 62.100 0.272 0.000 0.976 49 T CB 1.525 70.521 68.868 0.213 0.000 0.970 49 T HN 0.525 nan 8.240 nan 0.000 0.438 50 L N 4.206 125.559 121.223 0.215 0.000 3.076 50 L HA 0.518 4.859 4.340 0.000 0.000 0.173 50 L C 1.505 178.420 176.870 0.075 0.000 1.343 50 L CA 1.111 56.017 54.840 0.109 0.000 0.894 50 L CB -0.372 41.726 42.059 0.064 0.000 1.372 50 L HN 0.472 nan 8.230 nan 0.000 0.565 51 N N -0.988 117.767 118.700 0.091 0.000 2.258 51 N HA 0.203 4.943 4.740 0.000 0.000 0.183 51 N C 1.108 176.652 175.510 0.056 0.000 1.029 51 N CA 1.208 54.290 53.050 0.052 0.000 0.857 51 N CB 0.075 38.587 38.487 0.041 0.000 1.008 51 N HN 0.526 nan 8.380 nan 0.000 0.433 52 G N -0.773 108.070 108.800 0.073 0.000 2.647 52 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 52 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 52 G C -0.136 174.795 174.900 0.050 0.000 1.540 52 G CA -0.312 44.818 45.100 0.050 0.000 0.608 52 G HN -0.066 nan 8.290 nan 0.000 1.094 53 E N 1.299 121.523 120.200 0.041 0.000 2.442 53 E HA 0.271 4.621 4.350 0.000 0.000 0.260 53 E C -0.039 176.516 176.600 -0.075 0.000 1.148 53 E CA 0.479 56.836 56.400 -0.072 0.000 0.976 53 E CB 0.597 30.189 29.700 -0.180 0.000 0.967 53 E HN 0.475 nan 8.360 nan 0.000 0.454 54 Q N 0.202 119.877 119.800 -0.209 0.000 2.297 54 Q HA 0.590 4.930 4.340 0.000 0.000 0.269 54 Q C -1.053 174.739 176.000 -0.346 0.000 1.051 54 Q CA -0.622 55.172 55.803 -0.015 0.000 0.869 54 Q CB 1.507 30.380 28.738 0.225 0.000 1.346 54 Q HN 0.394 nan 8.270 nan 0.000 0.457 55 Y N -0.908 119.529 120.300 0.228 0.000 2.609 55 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 55 Y C -0.636 175.445 175.900 0.301 0.000 1.129 55 Y CA -0.831 57.411 58.100 0.236 0.000 1.040 55 Y CB 2.325 40.903 38.460 0.196 0.000 1.310 55 Y HN 0.703 nan 8.280 nan 0.000 0.460 56 S N 0.576 116.572 115.700 0.494 0.000 2.588 56 S HA 0.647 5.117 4.470 0.000 0.000 0.275 56 S C -1.454 173.424 174.600 0.463 0.000 1.130 56 S CA -0.852 57.599 58.200 0.417 0.000 0.855 56 S CB 1.836 65.110 63.200 0.123 0.000 1.116 56 S HN 0.531 nan 8.310 nan 0.000 0.472 57 F N 2.280 122.368 119.950 0.231 0.000 2.538 57 F HA 0.474 5.001 4.527 0.000 0.000 0.371 57 F C 0.091 175.760 175.800 -0.218 0.000 1.087 57 F CA -0.336 57.486 58.000 -0.296 0.000 1.250 57 F CB 0.561 39.357 39.000 -0.340 0.000 1.110 57 F HN 0.757 nan 8.300 nan 0.000 0.570 58 D N 8.492 128.309 120.400 -0.971 0.000 2.432 58 D HA 0.289 4.929 4.640 0.000 0.000 0.265 58 D C -2.751 172.950 176.300 -0.998 0.000 1.160 58 D CA -2.363 51.212 54.000 -0.709 0.000 0.911 58 D CB 0.613 41.207 40.800 -0.344 0.000 1.052 58 D HN 0.215 nan 8.370 nan 0.000 0.508 59 P HA 0.126 nan 4.420 nan 0.000 0.267 59 P C -0.130 176.956 177.300 -0.356 0.000 1.209 59 P CA -0.100 62.532 63.100 -0.780 0.000 0.763 59 P CB 0.651 32.105 31.700 -0.410 0.000 0.816 60 I N -0.955 119.465 120.570 -0.250 0.000 3.145 60 I HA 0.519 4.689 4.170 0.000 0.000 0.313 60 I C 0.025 176.096 176.117 -0.077 0.000 1.122 60 I CA -1.466 59.749 61.300 -0.141 0.000 0.987 60 I CB 1.953 39.873 38.000 -0.133 0.000 1.236 60 I HN 0.137 nan 8.210 nan 0.000 0.453 61 S N 1.952 117.623 115.700 -0.049 0.000 2.563 61 S HA 0.170 4.640 4.470 0.000 0.000 0.294 61 S C -1.663 172.926 174.600 -0.019 0.000 1.279 61 S CA -0.533 57.653 58.200 -0.023 0.000 1.069 61 S CB 0.161 63.353 63.200 -0.014 0.000 0.828 61 S HN 0.564 nan 8.310 nan 0.000 0.497 62 P HA 0.043 nan 4.420 nan 0.000 0.244 62 P C 0.389 177.688 177.300 -0.001 0.000 1.211 62 P CA 0.470 63.570 63.100 -0.000 0.000 0.760 62 P CB 0.111 31.819 31.700 0.013 0.000 0.961 63 D N -0.991 119.408 120.400 -0.001 0.000 2.417 63 D HA 0.115 4.755 4.640 0.000 0.000 0.207 63 D C 0.823 177.116 176.300 -0.011 0.000 1.075 63 D CA 0.143 54.145 54.000 0.004 0.000 0.851 63 D CB 0.489 41.300 40.800 0.019 0.000 0.976 63 D HN 0.004 nan 8.370 nan 0.000 0.505 64 A N 0.989 123.796 122.820 -0.022 0.000 2.713 64 A HA 0.361 4.681 4.320 0.000 0.000 0.296 64 A C 0.263 177.820 177.584 -0.044 0.000 1.255 64 A CA -0.297 51.721 52.037 -0.031 0.000 0.955 64 A CB 0.153 19.135 19.000 -0.031 0.000 1.149 64 A HN -0.013 nan 8.150 nan 0.000 0.538 65 V N 1.094 120.980 119.914 -0.047 0.000 2.540 65 V HA 0.035 4.155 4.120 0.000 0.000 0.297 65 V C 0.392 176.443 176.094 -0.072 0.000 1.024 65 V CA 0.319 62.582 62.300 -0.062 0.000 1.105 65 V CB 0.991 32.777 31.823 -0.062 0.000 0.938 65 V HN 0.272 nan 8.190 nan 0.000 0.482 66 V N 4.777 124.639 119.914 -0.087 0.000 2.465 66 V HA 0.248 4.368 4.120 0.000 0.000 0.279 66 V C 0.564 176.571 176.094 -0.146 0.000 1.045 66 V CA -0.389 61.853 62.300 -0.096 0.000 0.938 66 V CB 1.557 33.331 31.823 -0.081 0.000 0.986 66 V HN 0.952 nan 8.190 nan 0.000 0.467 67 T N 4.075 118.550 114.554 -0.132 0.000 2.817 67 T HA 0.386 4.736 4.350 0.000 0.000 0.293 67 T C 0.479 175.062 174.700 -0.196 0.000 0.964 67 T CA -0.280 61.722 62.100 -0.163 0.000 1.085 67 T CB 0.762 69.565 68.868 -0.109 0.000 0.921 67 T HN 0.960 nan 8.240 nan 0.000 0.502 68 T N 1.123 115.489 114.554 -0.312 0.000 2.902 68 T HA 0.525 4.875 4.350 0.000 0.000 0.280 68 T C 0.356 174.973 174.700 -0.139 0.000 0.992 68 T CA -1.147 60.753 62.100 -0.332 0.000 1.015 68 T CB 0.787 69.138 68.868 -0.861 0.000 1.044 68 T HN 0.614 nan 8.240 nan 0.000 0.520 69 N N 0.238 118.931 118.700 -0.012 0.000 2.538 69 N HA 0.345 5.085 4.740 0.000 0.000 0.292 69 N C 0.993 176.575 175.510 0.119 0.000 1.262 69 N CA -0.994 52.089 53.050 0.054 0.000 0.976 69 N CB 0.098 38.630 38.487 0.074 0.000 1.161 69 N HN 0.559 nan 8.380 nan 0.000 0.598 70 I N -0.785 119.852 120.570 0.112 0.000 2.226 70 I HA -0.237 3.933 4.170 0.000 0.000 0.245 70 I C 2.282 178.505 176.117 0.176 0.000 1.100 70 I CA 1.632 63.010 61.300 0.129 0.000 1.374 70 I CB -0.644 37.439 38.000 0.137 0.000 1.057 70 I HN 0.747 nan 8.210 nan 0.000 0.413 71 A N -0.083 122.863 122.820 0.210 0.000 1.978 71 A HA -0.280 4.040 4.320 0.000 0.000 0.220 71 A C 2.077 179.788 177.584 0.212 0.000 1.170 71 A CA 1.382 53.569 52.037 0.250 0.000 0.636 71 A CB -1.218 17.889 19.000 0.178 0.000 0.810 71 A HN 0.675 nan 8.150 nan 0.000 0.448 72 W N 0.844 122.147 121.300 0.005 0.000 2.350 72 W HA -0.211 4.449 4.660 0.000 0.000 0.289 72 W C 2.026 178.474 176.519 -0.119 0.000 1.215 72 W CA 1.901 59.221 57.345 -0.041 0.000 1.236 72 W CB 0.039 29.476 29.460 -0.038 0.000 1.130 72 W HN 0.364 nan 8.180 nan 0.000 0.541 73 Q N -0.987 118.813 119.800 -0.001 0.000 2.439 73 Q HA -0.175 4.165 4.340 0.000 0.000 0.211 73 Q C 0.500 176.138 176.000 -0.603 0.000 0.978 73 Q CA 1.235 56.850 55.803 -0.314 0.000 0.897 73 Q CB -0.493 27.985 28.738 -0.434 0.000 0.956 73 Q HN 0.555 nan 8.270 nan 0.000 0.483 74 Y N -0.808 119.409 120.300 -0.139 0.000 2.612 74 Y HA 0.155 4.705 4.550 0.000 0.000 0.250 74 Y C 1.061 176.802 175.900 -0.265 0.000 1.175 74 Y CA -0.565 57.429 58.100 -0.177 0.000 1.205 74 Y CB 0.366 38.770 38.460 -0.093 0.000 1.201 74 Y HN -0.066 nan 8.280 nan 0.000 0.532 75 S N -1.035 114.487 115.700 -0.295 0.000 2.681 75 S HA 0.158 4.628 4.470 0.000 0.000 0.270 75 S C 0.653 174.959 174.600 -0.491 0.000 1.209 75 S CA -0.499 57.486 58.200 -0.358 0.000 0.988 75 S CB 1.173 64.112 63.200 -0.435 0.000 1.006 75 S HN 0.104 nan 8.310 nan 0.000 0.558 76 D N 0.421 120.568 120.400 -0.421 0.000 2.123 76 D HA -0.035 4.605 4.640 0.000 0.000 0.200 76 D C 2.033 177.892 176.300 -0.735 0.000 0.976 76 D CA 0.796 54.501 54.000 -0.492 0.000 0.831 76 D CB -0.692 39.891 40.800 -0.363 0.000 0.974 76 D HN 0.334 nan 8.370 nan 0.000 0.469 77 V N 1.382 120.829 119.914 -0.777 0.000 2.469 77 V HA -0.260 3.860 4.120 0.000 0.000 0.251 77 V C 2.148 177.695 176.094 -0.913 0.000 1.064 77 V CA 1.681 63.509 62.300 -0.785 0.000 1.066 77 V CB -0.774 30.816 31.823 -0.388 0.000 0.667 77 V HN 0.286 nan 8.190 nan 0.000 0.461 78 N N 0.195 118.158 118.700 -1.228 0.000 2.058 78 N HA -0.169 4.571 4.740 0.000 0.000 0.191 78 N C 1.818 176.919 175.510 -0.683 0.000 1.037 78 N CA 1.602 53.894 53.050 -1.263 0.000 0.848 78 N CB -0.040 37.746 38.487 -1.168 0.000 1.021 78 N HN 0.303 nan 8.380 nan 0.000 0.422 79 V N 0.757 120.250 119.914 -0.702 0.000 2.287 79 V HA -0.203 3.917 4.120 0.000 0.000 0.248 79 V C 2.366 178.262 176.094 -0.329 0.000 1.053 79 V CA 1.324 63.316 62.300 -0.512 0.000 1.027 79 V CB -0.446 31.071 31.823 -0.510 0.000 0.646 79 V HN 0.231 nan 8.190 nan 0.000 0.447 80 V N 0.317 119.896 119.914 -0.559 0.000 2.343 80 V HA -0.249 3.871 4.120 0.000 0.000 0.247 80 V C 2.699 178.295 176.094 -0.829 0.000 1.051 80 V CA 1.958 63.819 62.300 -0.731 0.000 1.036 80 V CB -1.150 30.107 31.823 -0.943 0.000 0.654 80 V HN 0.564 nan 8.190 nan 0.000 0.451 81 A N -0.355 121.949 122.820 -0.859 0.000 1.933 81 A HA -0.141 4.179 4.320 0.000 0.000 0.218 81 A C 2.390 179.897 177.584 -0.129 0.000 1.175 81 A CA 2.001 53.697 52.037 -0.567 0.000 0.628 81 A CB -0.565 18.381 19.000 -0.089 0.000 0.814 81 A HN 0.341 nan 8.150 nan 0.000 0.444 82 V N -0.595 119.242 119.914 -0.128 0.000 2.323 82 V HA -0.211 3.909 4.120 0.000 0.000 0.244 82 V C 2.429 178.423 176.094 -0.166 0.000 1.041 82 V CA 1.922 64.170 62.300 -0.086 0.000 1.025 82 V CB -0.987 30.830 31.823 -0.009 0.000 0.656 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 H N -0.895 118.087 119.070 -0.146 0.000 2.387 83 H HA -0.181 4.375 4.556 0.000 0.000 0.299 83 H C 2.352 177.632 175.328 -0.080 0.000 1.099 83 H CA 1.958 57.928 56.048 -0.130 0.000 1.315 83 H CB -0.276 29.413 29.762 -0.122 0.000 1.380 83 H HN 0.532 nan 8.280 nan 0.000 0.513 84 H N 0.584 119.614 119.070 -0.068 0.000 2.389 84 H HA -0.040 4.516 4.556 0.000 0.000 0.299 84 H C 2.094 177.412 175.328 -0.017 0.000 1.081 84 H CA 1.162 57.224 56.048 0.024 0.000 1.345 84 H CB 0.244 30.069 29.762 0.104 0.000 1.393 84 H HN 0.343 nan 8.280 nan 0.000 0.520 85 A N 1.221 124.068 122.820 0.044 0.000 1.902 85 A HA -0.093 4.227 4.320 0.000 0.000 0.217 85 A C 2.804 180.341 177.584 -0.077 0.000 1.181 85 A CA 1.087 53.156 52.037 0.054 0.000 0.623 85 A CB -0.833 18.214 19.000 0.078 0.000 0.818 85 A HN 0.399 nan 8.150 nan 0.000 0.443 86 L N -0.658 120.390 121.223 -0.291 0.000 2.042 86 L HA -0.197 4.143 4.340 0.000 0.000 0.210 86 L C 2.499 179.098 176.870 -0.453 0.000 1.076 86 L CA 1.182 55.609 54.840 -0.690 0.000 0.749 86 L CB -0.583 40.679 42.059 -1.329 0.000 0.893 86 L HN 0.362 nan 8.230 nan 0.000 0.432 87 L N -0.550 120.589 121.223 -0.141 0.000 2.191 87 L HA -0.157 4.183 4.340 0.000 0.000 0.212 87 L C 2.355 179.220 176.870 -0.009 0.000 1.103 87 L CA 1.667 56.577 54.840 0.117 0.000 0.769 87 L CB -0.702 41.474 42.059 0.196 0.000 0.908 87 L HN 0.461 nan 8.230 nan 0.000 0.438 88 T N -5.349 109.111 114.554 -0.158 0.000 3.069 88 T HA 0.044 4.394 4.350 0.000 0.000 0.252 88 T C 1.821 176.329 174.700 -0.321 0.000 1.053 88 T CA 0.374 62.387 62.100 -0.145 0.000 0.964 88 T CB 0.121 68.891 68.868 -0.162 0.000 1.005 88 T HN 0.319 nan 8.240 nan 0.000 0.532 89 S N 1.357 116.778 115.700 -0.465 0.000 2.383 89 S HA 0.305 4.775 4.470 0.000 0.000 0.227 89 S C 2.145 176.549 174.600 -0.326 0.000 1.026 89 S CA 1.111 58.849 58.200 -0.769 0.000 0.981 89 S CB -0.834 62.054 63.200 -0.520 0.000 0.818 89 S HN 1.223 nan 8.310 nan 0.000 0.472 90 G N 0.527 109.229 108.800 -0.163 0.000 2.380 90 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 90 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 90 G C 0.003 174.897 174.900 -0.010 0.000 1.001 90 G CA -0.130 44.954 45.100 -0.027 0.000 0.668 90 G HN 0.475 nan 8.290 nan 0.000 0.483 91 L N 3.173 124.325 121.223 -0.119 0.000 2.483 91 L HA 0.320 4.660 4.340 0.000 0.000 0.275 91 L C -1.118 175.786 176.870 0.056 0.000 1.220 91 L CA -1.153 53.622 54.840 -0.109 0.000 0.833 91 L CB 0.283 42.154 42.059 -0.314 0.000 1.102 91 L HN 0.125 nan 8.230 nan 0.000 0.490 92 P HA 0.128 nan 4.420 nan 0.000 0.284 92 P C -0.688 176.391 177.300 -0.368 0.000 1.253 92 P CA -0.428 62.606 63.100 -0.111 0.000 0.800 92 P CB 1.208 32.855 31.700 -0.088 0.000 0.961 93 V N 2.882 122.456 119.914 -0.568 0.000 2.617 93 V HA 0.265 4.385 4.120 0.000 0.000 0.304 93 V C 1.112 176.762 176.094 -0.740 0.000 1.040 93 V CA 1.244 62.860 62.300 -1.140 0.000 1.149 93 V CB -0.220 31.233 31.823 -0.617 0.000 0.914 93 V HN 1.050 nan 8.190 nan 0.000 0.487 94 S N 2.882 118.098 115.700 -0.806 0.000 2.654 94 S HA 0.361 4.831 4.470 0.000 0.000 0.267 94 S C -1.110 173.420 174.600 -0.117 0.000 1.151 94 S CA -1.129 56.888 58.200 -0.305 0.000 0.873 94 S CB 1.046 64.134 63.200 -0.187 0.000 1.181 94 S HN 0.586 nan 8.310 nan 0.000 0.489 95 E N 0.315 120.495 120.200 -0.035 0.000 2.331 95 E HA 0.570 4.920 4.350 0.000 0.000 0.272 95 E C -0.503 176.126 176.600 0.048 0.000 1.036 95 E CA -0.609 55.806 56.400 0.026 0.000 0.864 95 E CB 1.529 31.232 29.700 0.006 0.000 1.035 95 E HN 0.772 nan 8.360 nan 0.000 0.408 96 V N -0.635 119.314 119.914 0.059 0.000 3.012 96 V HA 0.449 4.569 4.120 0.000 0.000 0.307 96 V C -1.039 175.025 176.094 -0.049 0.000 1.166 96 V CA -1.176 61.132 62.300 0.012 0.000 0.974 96 V CB 2.288 34.125 31.823 0.024 0.000 1.040 96 V HN 0.464 nan 8.190 nan 0.000 0.428 97 D N 3.028 123.375 120.400 -0.088 0.000 2.181 97 D HA 0.766 5.406 4.640 0.000 0.000 0.248 97 D C -0.209 175.963 176.300 -0.214 0.000 1.020 97 D CA 0.092 54.014 54.000 -0.129 0.000 0.891 97 D CB 2.488 43.221 40.800 -0.112 0.000 1.187 97 D HN 0.935 nan 8.370 nan 0.000 0.443 98 I N -2.552 117.862 120.570 -0.260 0.000 3.174 98 I HA 0.685 4.855 4.170 0.000 0.000 0.313 98 I C -1.289 174.617 176.117 -0.351 0.000 1.155 98 I CA -1.023 60.068 61.300 -0.347 0.000 0.977 98 I CB 2.312 40.079 38.000 -0.389 0.000 1.248 98 I HN -0.021 nan 8.210 nan 0.000 0.453 99 V N 2.632 122.327 119.914 -0.365 0.000 2.525 99 V HA 0.481 4.601 4.120 0.000 0.000 0.299 99 V C 0.073 176.061 176.094 -0.176 0.000 1.034 99 V CA -0.392 61.766 62.300 -0.237 0.000 0.863 99 V CB 1.222 32.940 31.823 -0.174 0.000 0.999 99 V HN 1.148 nan 8.190 nan 0.000 0.423 100 C N 2.202 121.399 119.300 -0.171 0.000 2.803 100 C HA 1.039 5.499 4.460 0.000 0.000 0.389 100 C C 0.511 175.482 174.990 -0.030 0.000 1.433 100 C CA -0.260 58.678 59.018 -0.134 0.000 1.714 100 C CB 1.552 29.134 27.740 -0.262 0.000 2.106 100 C HN 0.916 nan 8.230 nan 0.000 0.480 101 T N -1.022 113.536 114.554 0.007 0.000 2.916 101 T HA 0.774 5.124 4.350 0.000 0.000 0.292 101 T C -1.052 173.681 174.700 0.054 0.000 1.064 101 T CA -0.645 61.474 62.100 0.031 0.000 1.011 101 T CB 1.239 70.121 68.868 0.023 0.000 1.152 101 T HN 0.818 nan 8.240 nan 0.000 0.510 102 L N 1.180 122.452 121.223 0.082 0.000 2.422 102 L HA 0.532 4.872 4.340 0.000 0.000 0.264 102 L C -2.635 174.295 176.870 0.101 0.000 0.984 102 L CA -2.728 52.167 54.840 0.092 0.000 0.819 102 L CB 2.971 45.133 42.059 0.171 0.000 1.330 102 L HN 0.475 nan 8.230 nan 0.000 0.410 103 P HA 0.015 nan 4.420 nan 0.000 0.268 103 P C 0.925 178.313 177.300 0.147 0.000 1.208 103 P CA -0.073 63.082 63.100 0.092 0.000 0.777 103 P CB 0.729 32.477 31.700 0.079 0.000 0.875 104 L N 1.657 122.967 121.223 0.146 0.000 2.021 104 L HA -0.231 4.109 4.340 0.000 0.000 0.215 104 L C 1.907 178.948 176.870 0.285 0.000 1.074 104 L CA 2.822 57.800 54.840 0.230 0.000 0.760 104 L CB -1.041 41.114 42.059 0.160 0.000 0.889 104 L HN 0.515 nan 8.230 nan 0.000 0.433 105 T N -4.767 109.899 114.554 0.188 0.000 3.160 105 T HA -0.022 4.328 4.350 0.000 0.000 0.257 105 T C 1.448 176.247 174.700 0.165 0.000 1.147 105 T CA 0.289 62.493 62.100 0.174 0.000 1.064 105 T CB 0.121 69.058 68.868 0.115 0.000 0.949 105 T HN 0.257 nan 8.240 nan 0.000 0.526 106 E N 0.094 120.398 120.200 0.173 0.000 2.201 106 E HA 0.132 4.482 4.350 0.000 0.000 0.193 106 E C 1.453 178.126 176.600 0.121 0.000 0.957 106 E CA 0.334 56.830 56.400 0.160 0.000 0.858 106 E CB -0.306 29.502 29.700 0.179 0.000 0.816 106 E HN 0.636 nan 8.360 nan 0.000 0.475 107 Y N 0.111 120.414 120.300 0.005 0.000 2.242 107 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 107 Y C 0.221 175.942 175.900 -0.299 0.000 1.137 107 Y CA 1.146 59.143 58.100 -0.173 0.000 1.181 107 Y CB 0.246 38.535 38.460 -0.286 0.000 0.989 107 Y HN -0.114 nan 8.280 nan 0.000 0.527 108 Y N 0.707 121.125 120.300 0.196 0.000 2.446 108 Y HA 0.305 4.855 4.550 0.000 0.000 0.338 108 Y C 0.024 175.960 175.900 0.061 0.000 1.055 108 Y CA -1.390 56.782 58.100 0.120 0.000 1.101 108 Y CB 0.851 39.407 38.460 0.160 0.000 1.221 108 Y HN 0.077 nan 8.280 nan 0.000 0.460 109 D N -0.394 120.124 120.400 0.197 0.000 2.437 109 D HA 0.269 4.909 4.640 0.000 0.000 0.259 109 D C 0.396 176.763 176.300 0.112 0.000 1.118 109 D CA -0.797 53.272 54.000 0.114 0.000 1.017 109 D CB 0.737 41.573 40.800 0.060 0.000 1.120 109 D HN 0.469 nan 8.370 nan 0.000 0.541 110 R N -0.662 119.880 120.500 0.071 0.000 2.397 110 R HA -0.069 4.271 4.340 0.000 0.000 0.213 110 R C 0.916 177.242 176.300 0.044 0.000 1.102 110 R CA 0.612 56.744 56.100 0.053 0.000 1.040 110 R CB -0.613 29.709 30.300 0.037 0.000 0.844 110 R HN 0.531 nan 8.270 nan 0.000 0.478 111 N N 0.718 119.450 118.700 0.054 0.000 2.203 111 N HA -0.017 4.723 4.740 0.000 0.000 0.207 111 N C -0.489 175.053 175.510 0.053 0.000 1.130 111 N CA -0.115 52.961 53.050 0.044 0.000 0.861 111 N CB 0.309 38.820 38.487 0.040 0.000 1.005 111 N HN 0.109 nan 8.380 nan 0.000 0.507 112 N N 1.110 119.854 118.700 0.072 0.000 2.741 112 N HA -0.147 4.593 4.740 0.000 0.000 0.250 112 N C -1.096 174.510 175.510 0.159 0.000 1.115 112 N CA 0.950 54.033 53.050 0.054 0.000 0.724 112 N CB -0.928 37.540 38.487 -0.031 0.000 1.090 112 N HN 0.528 nan 8.380 nan 0.000 0.558 113 Q N 0.059 119.991 119.800 0.221 0.000 2.306 113 Q HA 0.457 4.798 4.340 0.000 0.000 0.265 113 Q C -2.334 173.817 176.000 0.250 0.000 1.022 113 Q CA -1.598 54.341 55.803 0.227 0.000 0.853 113 Q CB 1.709 30.512 28.738 0.108 0.000 1.327 113 Q HN 0.049 nan 8.270 nan 0.000 0.449 114 P HA -0.059 nan 4.420 nan 0.000 0.267 114 P C -0.396 176.784 177.300 -0.201 0.000 1.209 114 P CA 0.237 63.220 63.100 -0.194 0.000 0.763 114 P CB 0.219 31.776 31.700 -0.238 0.000 0.816 115 N N 2.619 121.159 118.700 -0.266 0.000 2.549 115 N HA 0.017 4.757 4.740 0.000 0.000 0.267 115 N C 0.940 176.326 175.510 -0.206 0.000 1.182 115 N CA -0.213 52.737 53.050 -0.166 0.000 1.019 115 N CB 0.071 38.494 38.487 -0.106 0.000 1.380 115 N HN 0.242 nan 8.380 nan 0.000 0.505 116 T N 1.882 116.342 114.554 -0.157 0.000 2.699 116 T HA -0.272 4.078 4.350 0.000 0.000 0.268 116 T C 1.500 176.138 174.700 -0.103 0.000 1.036 116 T CA 1.421 63.441 62.100 -0.133 0.000 1.147 116 T CB -0.170 68.647 68.868 -0.084 0.000 0.862 116 T HN 0.677 nan 8.240 nan 0.000 0.446 117 E N 0.927 121.075 120.200 -0.087 0.000 2.070 117 E HA -0.235 4.115 4.350 0.000 0.000 0.197 117 E C 2.102 178.650 176.600 -0.086 0.000 1.004 117 E CA 1.399 57.751 56.400 -0.079 0.000 0.805 117 E CB -0.076 29.578 29.700 -0.077 0.000 0.744 117 E HN 0.342 nan 8.360 nan 0.000 0.451 118 N N 0.586 119.237 118.700 -0.081 0.000 2.106 118 N HA -0.128 4.612 4.740 0.000 0.000 0.188 118 N C 2.064 177.611 175.510 0.061 0.000 1.029 118 N CA 1.247 54.286 53.050 -0.019 0.000 0.848 118 N CB -0.316 38.203 38.487 0.053 0.000 1.007 118 N HN 0.291 nan 8.380 nan 0.000 0.423 119 I N 1.550 122.089 120.570 -0.051 0.000 2.163 119 I HA -0.235 3.935 4.170 0.000 0.000 0.243 119 I C 2.035 178.158 176.117 0.010 0.000 1.085 119 I CA 1.175 62.442 61.300 -0.055 0.000 1.347 119 I CB -0.178 37.697 38.000 -0.209 0.000 1.044 119 I HN 0.080 nan 8.210 nan 0.000 0.408 120 E N 0.483 120.673 120.200 -0.016 0.000 2.110 120 E HA -0.227 4.123 4.350 0.000 0.000 0.193 120 E C 2.162 178.778 176.600 0.027 0.000 0.988 120 E CA 0.938 57.337 56.400 -0.000 0.000 0.804 120 E CB -0.398 29.288 29.700 -0.023 0.000 0.745 120 E HN 0.442 nan 8.360 nan 0.000 0.458 121 R N 0.893 121.406 120.500 0.022 0.000 2.096 121 R HA -0.117 4.223 4.340 0.000 0.000 0.235 121 R C 2.254 178.648 176.300 0.157 0.000 1.127 121 R CA 1.114 57.230 56.100 0.027 0.000 0.968 121 R CB 0.106 30.342 30.300 -0.106 0.000 0.861 121 R HN -0.115 nan 8.270 nan 0.000 0.440 122 K N 1.208 121.758 120.400 0.249 0.000 2.026 122 K HA -0.139 4.181 4.320 0.000 0.000 0.208 122 K C 1.835 178.584 176.600 0.249 0.000 1.048 122 K CA 1.635 58.080 56.287 0.263 0.000 0.929 122 K CB -0.042 32.585 32.500 0.212 0.000 0.713 122 K HN 0.209 nan 8.250 nan 0.000 0.439 123 K N 0.011 120.518 120.400 0.178 0.000 2.057 123 K HA -0.099 4.221 4.320 0.000 0.000 0.207 123 K C 2.153 178.851 176.600 0.163 0.000 1.049 123 K CA 1.332 57.721 56.287 0.170 0.000 0.931 123 K CB -0.185 32.361 32.500 0.076 0.000 0.714 123 K HN 0.130 nan 8.250 nan 0.000 0.440 124 A N 1.848 124.723 122.820 0.091 0.000 1.972 124 A HA -0.228 4.092 4.320 0.000 0.000 0.219 124 A C 1.926 179.519 177.584 0.016 0.000 1.169 124 A CA 1.782 53.847 52.037 0.047 0.000 0.635 124 A CB -0.637 18.372 19.000 0.015 0.000 0.810 124 A HN 0.276 nan 8.150 nan 0.000 0.446 125 N N -0.494 118.195 118.700 -0.018 0.000 2.094 125 N HA -0.148 4.592 4.740 0.000 0.000 0.191 125 N C 0.876 176.190 175.510 -0.326 0.000 1.023 125 N CA 1.564 54.490 53.050 -0.207 0.000 0.857 125 N CB -0.505 37.790 38.487 -0.320 0.000 1.013 125 N HN 0.446 nan 8.380 nan 0.000 0.426 126 F N -0.448 119.473 119.950 -0.047 0.000 2.795 126 F HA 0.196 4.723 4.527 0.000 0.000 0.303 126 F C 1.642 177.440 175.800 -0.003 0.000 1.186 126 F CA 0.022 57.997 58.000 -0.042 0.000 1.415 126 F CB 0.217 39.172 39.000 -0.075 0.000 1.106 126 F HN -0.112 nan 8.300 nan 0.000 0.558 127 R N 0.577 121.130 120.500 0.089 0.000 2.210 127 R HA 0.074 4.414 4.340 0.000 0.000 0.203 127 R C 0.402 176.726 176.300 0.040 0.000 1.010 127 R CA 0.205 56.346 56.100 0.068 0.000 1.008 127 R CB -0.204 30.121 30.300 0.042 0.000 0.923 127 R HN 0.072 nan 8.270 nan 0.000 0.469 128 K N 2.398 122.798 120.400 0.001 0.000 2.484 128 K HA -0.028 4.292 4.320 0.000 0.000 0.280 128 K C -0.205 176.400 176.600 0.010 0.000 1.013 128 K CA 0.490 56.768 56.287 -0.014 0.000 1.029 128 K CB 0.347 32.809 32.500 -0.065 0.000 0.902 128 K HN 0.085 nan 8.250 nan 0.000 0.481 129 K N 3.545 123.949 120.400 0.007 0.000 2.249 129 K HA 0.326 4.646 4.320 0.000 0.000 0.280 129 K C -0.308 176.275 176.600 -0.028 0.000 1.033 129 K CA -0.367 55.921 56.287 0.002 0.000 0.946 129 K CB 1.043 33.551 32.500 0.013 0.000 1.005 129 K HN 0.523 nan 8.250 nan 0.000 0.469 130 I N 1.681 122.199 120.570 -0.087 0.000 2.608 130 I HA 0.267 4.437 4.170 0.000 0.000 0.295 130 I C -0.862 175.241 176.117 -0.024 0.000 1.049 130 I CA -0.396 60.843 61.300 -0.103 0.000 1.063 130 I CB 2.404 40.189 38.000 -0.359 0.000 1.248 130 I HN 0.982 nan 8.210 nan 0.000 0.424 131 T N 4.638 119.238 114.554 0.077 0.000 2.907 131 T HA 0.653 5.003 4.350 0.000 0.000 0.292 131 T C -1.101 173.686 174.700 0.146 0.000 1.043 131 T CA -0.743 61.413 62.100 0.094 0.000 1.003 131 T CB 1.934 70.851 68.868 0.082 0.000 1.084 131 T HN 0.441 nan 8.240 nan 0.000 0.483 132 L N 2.040 123.307 121.223 0.073 0.000 2.362 132 L HA 0.658 4.998 4.340 0.000 0.000 0.275 132 L C -0.482 176.346 176.870 -0.070 0.000 0.998 132 L CA -0.624 54.178 54.840 -0.063 0.000 0.820 132 L CB 1.742 43.769 42.059 -0.052 0.000 1.270 132 L HN 0.870 nan 8.230 nan 0.000 0.415 133 N N 3.377 121.998 118.700 -0.132 0.000 2.475 133 N HA 0.446 5.186 4.740 0.000 0.000 0.267 133 N C 0.928 176.385 175.510 -0.089 0.000 1.169 133 N CA 1.402 54.424 53.050 -0.046 0.000 0.947 133 N CB 0.744 39.221 38.487 -0.018 0.000 1.061 133 N HN 0.947 nan 8.380 nan 0.000 0.466 134 G N 1.321 110.099 108.800 -0.037 0.000 2.157 134 G HA2 -0.051 3.909 3.960 0.000 0.000 0.248 134 G HA3 -0.051 3.909 3.960 0.000 0.000 0.248 134 G C 0.288 175.151 174.900 -0.061 0.000 0.979 134 G CA 0.054 45.121 45.100 -0.054 0.000 0.650 134 G HN 1.067 nan 8.290 nan 0.000 0.529 135 G N -0.801 107.970 108.800 -0.048 0.000 2.506 135 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 135 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 135 G C -1.196 173.697 174.900 -0.011 0.000 1.425 135 G CA 0.465 45.544 45.100 -0.035 0.000 0.788 135 G HN 0.817 nan 8.290 nan 0.000 0.490 136 D N -1.103 119.292 120.400 -0.009 0.000 2.387 136 D HA 0.674 5.314 4.640 0.000 0.000 0.255 136 D C 0.327 176.649 176.300 0.037 0.000 1.081 136 D CA -0.072 53.928 54.000 0.000 0.000 0.994 136 D CB 1.526 42.308 40.800 -0.031 0.000 1.127 136 D HN 0.687 nan 8.370 nan 0.000 0.513 137 T N -2.921 111.666 114.554 0.055 0.000 2.930 137 T HA 0.558 4.908 4.350 0.000 0.000 0.290 137 T C 0.096 174.881 174.700 0.141 0.000 1.052 137 T CA -0.872 61.322 62.100 0.156 0.000 1.017 137 T CB 0.505 69.459 68.868 0.143 0.000 1.137 137 T HN 0.214 nan 8.240 nan 0.000 0.511 138 F N 1.178 121.207 119.950 0.131 0.000 2.535 138 F HA 0.407 4.934 4.527 0.000 0.000 0.332 138 F C 1.432 177.324 175.800 0.152 0.000 1.208 138 F CA 0.087 58.154 58.000 0.112 0.000 1.330 138 F CB 0.456 39.514 39.000 0.095 0.000 1.167 138 F HN 0.563 nan 8.300 nan 0.000 0.597 139 T N 3.429 118.142 114.554 0.265 0.000 2.815 139 T HA 0.481 4.831 4.350 0.000 0.000 0.289 139 T C -0.170 174.630 174.700 0.167 0.000 1.000 139 T CA -0.482 61.734 62.100 0.192 0.000 0.958 139 T CB 0.512 69.432 68.868 0.088 0.000 0.944 139 T HN 0.250 nan 8.240 nan 0.000 0.442 140 I N 4.455 125.128 120.570 0.170 0.000 2.352 140 I HA 0.231 4.401 4.170 0.000 0.000 0.290 140 I C 0.989 177.134 176.117 0.048 0.000 1.036 140 I CA -0.526 60.815 61.300 0.070 0.000 1.336 140 I CB 0.879 38.911 38.000 0.054 0.000 1.407 140 I HN 0.458 nan 8.210 nan 0.000 0.497 141 K N 3.852 124.256 120.400 0.007 0.000 2.530 141 K HA 0.155 4.475 4.320 0.000 0.000 0.218 141 K C -0.050 176.539 176.600 -0.018 0.000 1.064 141 K CA 0.191 56.479 56.287 0.001 0.000 1.084 141 K CB -0.359 32.138 32.500 -0.006 0.000 1.392 141 K HN 0.485 nan 8.250 nan 0.000 0.465 142 D N 0.928 121.303 120.400 -0.041 0.000 2.304 142 D HA 0.232 4.872 4.640 0.000 0.000 0.250 142 D C -1.197 175.047 176.300 -0.093 0.000 1.107 142 D CA -0.188 53.781 54.000 -0.053 0.000 0.885 142 D CB 0.922 41.690 40.800 -0.052 0.000 1.192 142 D HN -0.157 nan 8.370 nan 0.000 0.436 143 V N 4.305 124.169 119.914 -0.084 0.000 2.444 143 V HA 0.400 4.520 4.120 0.000 0.000 0.294 143 V C 0.016 176.054 176.094 -0.094 0.000 1.022 143 V CA -0.809 61.413 62.300 -0.131 0.000 0.850 143 V CB 1.588 33.343 31.823 -0.113 0.000 0.992 143 V HN 0.498 nan 8.190 nan 0.000 0.426 144 K N 2.891 123.222 120.400 -0.115 0.000 2.281 144 K HA 0.876 5.196 4.320 0.000 0.000 0.242 144 K C -1.390 175.185 176.600 -0.042 0.000 0.971 144 K CA -0.819 55.434 56.287 -0.057 0.000 0.834 144 K CB 2.704 35.174 32.500 -0.050 0.000 1.181 144 K HN 0.429 nan 8.250 nan 0.000 0.435 145 V N 2.593 122.528 119.914 0.034 0.000 2.680 145 V HA 0.507 4.627 4.120 0.000 0.000 0.309 145 V C -0.508 175.672 176.094 0.144 0.000 1.052 145 V CA -0.839 61.517 62.300 0.092 0.000 0.908 145 V CB 1.737 33.651 31.823 0.152 0.000 1.001 145 V HN 0.720 nan 8.190 nan 0.000 0.431 146 M N 5.476 125.096 119.600 0.033 0.000 2.591 146 M HA 0.529 5.009 4.480 0.000 0.000 0.306 146 M C -2.832 173.273 176.300 -0.326 0.000 1.190 146 M CA -1.802 53.391 55.300 -0.180 0.000 0.889 146 M CB 3.248 35.785 32.600 -0.104 0.000 1.728 146 M HN 0.369 nan 8.290 nan 0.000 0.458 147 P HA 0.124 nan 4.420 nan 0.000 0.274 147 P C -0.423 176.792 177.300 -0.141 0.000 1.237 147 P CA 0.030 62.861 63.100 -0.448 0.000 0.793 147 P CB 1.109 32.509 31.700 -0.500 0.000 0.977 148 E N 0.641 120.822 120.200 -0.031 0.000 1.998 148 E HA -0.155 4.195 4.350 0.000 0.000 0.196 148 E C 2.041 178.638 176.600 -0.004 0.000 1.003 148 E CA 1.610 58.007 56.400 -0.005 0.000 0.829 148 E CB -0.569 29.143 29.700 0.019 0.000 0.777 148 E HN 0.436 nan 8.360 nan 0.000 0.460 149 S N 0.337 116.044 115.700 0.012 0.000 2.368 149 S HA -0.128 4.342 4.470 0.000 0.000 0.225 149 S C 2.086 176.691 174.600 0.009 0.000 1.030 149 S CA 0.852 59.059 58.200 0.010 0.000 0.999 149 S CB -0.340 62.871 63.200 0.018 0.000 0.844 149 S HN 0.198 nan 8.310 nan 0.000 0.459 150 I N 2.136 122.713 120.570 0.011 0.000 2.248 150 I HA -0.151 4.019 4.170 0.000 0.000 0.248 150 I C -0.968 175.161 176.117 0.020 0.000 1.107 150 I CA 1.237 62.546 61.300 0.016 0.000 1.373 150 I CB -1.366 36.645 38.000 0.019 0.000 1.055 150 I HN 0.319 nan 8.210 nan 0.000 0.418 151 P HA -0.132 nan 4.420 nan 0.000 0.220 151 P C 1.393 178.714 177.300 0.034 0.000 1.148 151 P CA 1.466 64.561 63.100 -0.007 0.000 0.803 151 P CB -0.016 31.656 31.700 -0.048 0.000 0.782 152 A N -0.341 122.490 122.820 0.018 0.000 2.125 152 A HA 0.007 4.327 4.320 0.000 0.000 0.219 152 A C 2.046 179.640 177.584 0.018 0.000 1.156 152 A CA 1.699 53.744 52.037 0.013 0.000 0.671 152 A CB -1.418 17.581 19.000 -0.003 0.000 0.794 152 A HN 0.314 nan 8.150 nan 0.000 0.459 153 G N -3.011 105.813 108.800 0.040 0.000 3.393 153 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 153 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 153 G C 0.897 175.831 174.900 0.055 0.000 1.097 153 G CA 0.373 45.491 45.100 0.030 0.000 0.780 153 G HN 0.406 nan 8.290 nan 0.000 0.540 154 Y N 1.473 121.743 120.300 -0.051 0.000 2.181 154 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 154 Y C 2.450 178.310 175.900 -0.067 0.000 1.146 154 Y CA 1.977 60.044 58.100 -0.055 0.000 1.164 154 Y CB 0.068 38.491 38.460 -0.062 0.000 0.982 154 Y HN 0.362 nan 8.280 nan 0.000 0.515 155 E N -0.893 119.211 120.200 -0.160 0.000 2.097 155 E HA -0.219 4.131 4.350 0.000 0.000 0.196 155 E C 2.228 178.662 176.600 -0.277 0.000 1.000 155 E CA 1.824 58.064 56.400 -0.267 0.000 0.804 155 E CB -0.265 29.323 29.700 -0.187 0.000 0.740 155 E HN 0.337 nan 8.360 nan 0.000 0.454 156 V N 1.108 120.910 119.914 -0.186 0.000 2.323 156 V HA -0.227 3.893 4.120 0.000 0.000 0.244 156 V C 2.300 178.311 176.094 -0.139 0.000 1.041 156 V CA 1.288 63.505 62.300 -0.139 0.000 1.025 156 V CB -0.389 31.395 31.823 -0.065 0.000 0.656 156 V HN 0.254 nan 8.190 nan 0.000 0.451 157 L N -0.393 120.748 121.223 -0.137 0.000 2.043 157 L HA -0.305 4.035 4.340 0.000 0.000 0.212 157 L C 2.711 179.468 176.870 -0.188 0.000 1.075 157 L CA 1.791 56.563 54.840 -0.112 0.000 0.752 157 L CB -0.679 41.357 42.059 -0.038 0.000 0.891 157 L HN 0.387 nan 8.230 nan 0.000 0.432 158 Q N -0.039 119.529 119.800 -0.386 0.000 2.217 158 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 158 Q C 1.509 177.391 176.000 -0.197 0.000 0.988 158 Q CA 1.923 57.499 55.803 -0.378 0.000 0.878 158 Q CB -0.109 28.305 28.738 -0.540 0.000 0.909 158 Q HN 0.677 nan 8.270 nan 0.000 0.424 159 E N -0.532 119.570 120.200 -0.163 0.000 2.463 159 E HA 0.088 4.438 4.350 0.000 0.000 0.193 159 E C -0.243 176.325 176.600 -0.053 0.000 1.041 159 E CA -0.210 56.131 56.400 -0.098 0.000 0.879 159 E CB 0.361 30.001 29.700 -0.100 0.000 0.997 159 E HN 0.066 nan 8.360 nan 0.000 0.478 160 L N 1.474 122.666 121.223 -0.051 0.000 2.416 160 L HA 0.271 4.611 4.340 0.000 0.000 0.262 160 L C 0.038 176.900 176.870 -0.014 0.000 1.093 160 L CA -0.328 54.501 54.840 -0.018 0.000 0.801 160 L CB 0.973 43.027 42.059 -0.009 0.000 1.191 160 L HN -0.151 nan 8.230 nan 0.000 0.459 161 D N -0.307 120.092 120.400 -0.001 0.000 2.302 161 D HA 0.125 4.765 4.640 0.000 0.000 0.248 161 D C 0.826 177.129 176.300 0.005 0.000 1.094 161 D CA 0.033 54.034 54.000 0.001 0.000 0.897 161 D CB 0.929 41.732 40.800 0.005 0.000 1.200 161 D HN 0.504 nan 8.370 nan 0.000 0.429 162 E N 1.367 121.571 120.200 0.007 0.000 2.267 162 E HA -0.167 4.183 4.350 0.000 0.000 0.197 162 E C 1.520 178.128 176.600 0.013 0.000 0.998 162 E CA 0.708 57.116 56.400 0.013 0.000 0.830 162 E CB 0.094 29.803 29.700 0.015 0.000 0.751 162 E HN 0.539 nan 8.360 nan 0.000 0.491 163 L N 0.830 122.059 121.223 0.010 0.000 2.341 163 L HA -0.016 4.324 4.340 0.000 0.000 0.214 163 L C 0.626 177.501 176.870 0.010 0.000 1.115 163 L CA -0.167 54.679 54.840 0.010 0.000 0.820 163 L CB -0.240 41.824 42.059 0.008 0.000 0.944 163 L HN -0.028 nan 8.230 nan 0.000 0.452 164 D N 0.648 121.040 120.400 -0.014 0.000 2.482 164 D HA -0.127 4.513 4.640 0.000 0.000 0.228 164 D C 0.285 176.591 176.300 0.009 0.000 1.257 164 D CA 0.799 54.807 54.000 0.013 0.000 0.885 164 D CB 0.449 41.187 40.800 -0.103 0.000 1.242 164 D HN -0.071 nan 8.370 nan 0.000 0.520 165 S N 0.457 116.213 115.700 0.094 0.000 2.707 165 S HA 0.420 4.890 4.470 0.000 0.000 0.303 165 S C -1.189 173.511 174.600 0.167 0.000 1.132 165 S CA -0.847 57.421 58.200 0.112 0.000 1.046 165 S CB 0.449 63.743 63.200 0.156 0.000 1.004 165 S HN 0.323 nan 8.310 nan 0.000 0.483 166 L N 6.069 127.333 121.223 0.069 0.000 2.275 166 L HA 0.581 4.921 4.340 0.000 0.000 0.288 166 L C -0.781 176.109 176.870 0.033 0.000 1.046 166 L CA -0.375 54.503 54.840 0.062 0.000 0.805 166 L CB 1.138 43.163 42.059 -0.057 0.000 1.193 166 L HN 0.679 nan 8.230 nan 0.000 0.426 167 L N 7.323 128.546 121.223 -0.000 0.000 2.270 167 L HA 0.402 4.742 4.340 0.000 0.000 0.286 167 L C -0.644 176.103 176.870 -0.206 0.000 1.059 167 L CA -0.267 54.453 54.840 -0.199 0.000 0.839 167 L CB 0.591 42.338 42.059 -0.521 0.000 1.221 167 L HN 0.648 nan 8.230 nan 0.000 0.431 168 I N 6.168 126.623 120.570 -0.192 0.000 2.301 168 I HA 0.270 4.440 4.170 0.000 0.000 0.292 168 I C 0.035 176.026 176.117 -0.210 0.000 1.046 168 I CA -0.219 60.980 61.300 -0.168 0.000 1.282 168 I CB 1.099 39.029 38.000 -0.115 0.000 1.409 168 I HN 0.425 nan 8.210 nan 0.000 0.484 169 I N 5.702 126.150 120.570 -0.203 0.000 2.328 169 I HA 0.217 4.387 4.170 0.000 0.000 0.287 169 I C -0.468 175.570 176.117 -0.132 0.000 1.012 169 I CA -0.246 60.937 61.300 -0.195 0.000 1.195 169 I CB 1.141 39.021 38.000 -0.200 0.000 1.350 169 I HN 0.482 nan 8.210 nan 0.000 0.464 170 D N 7.381 127.718 120.400 -0.105 0.000 2.464 170 D HA 0.280 4.920 4.640 0.000 0.000 0.243 170 D C -1.183 175.084 176.300 -0.055 0.000 1.104 170 D CA -0.485 53.471 54.000 -0.073 0.000 0.883 170 D CB 1.283 42.047 40.800 -0.060 0.000 1.050 170 D HN 0.216 nan 8.370 nan 0.000 0.524 171 L N 3.985 125.177 121.223 -0.052 0.000 2.257 171 L HA 0.736 5.076 4.340 0.000 0.000 0.290 171 L C 0.371 177.221 176.870 -0.033 0.000 1.044 171 L CA -0.037 54.779 54.840 -0.040 0.000 0.810 171 L CB 1.160 43.194 42.059 -0.041 0.000 1.193 171 L HN 0.361 nan 8.230 nan 0.000 0.425 172 G N 2.553 111.337 108.800 -0.026 0.000 2.795 172 G HA2 0.450 4.410 3.960 0.000 0.000 0.267 172 G HA3 0.450 4.410 3.960 0.000 0.000 0.267 172 G C 0.647 175.533 174.900 -0.023 0.000 1.362 172 G CA -0.227 44.858 45.100 -0.026 0.000 1.048 172 G HN 0.784 nan 8.290 nan 0.000 0.547 173 G N -1.165 107.620 108.800 -0.025 0.000 2.418 173 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 173 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 173 G C 1.425 176.312 174.900 -0.022 0.000 1.158 173 G CA 2.370 47.455 45.100 -0.025 0.000 0.771 173 G HN 1.188 nan 8.290 nan 0.000 0.545 174 T N -3.015 111.528 114.554 -0.019 0.000 3.058 174 T HA 0.340 4.690 4.350 0.000 0.000 0.278 174 T C 0.629 175.325 174.700 -0.006 0.000 0.974 174 T CA 0.748 62.840 62.100 -0.014 0.000 0.893 174 T CB 0.528 69.386 68.868 -0.016 0.000 1.138 174 T HN 0.516 nan 8.240 nan 0.000 0.529 175 T N 0.266 114.816 114.554 -0.006 0.000 2.883 175 T HA 0.761 5.111 4.350 0.000 0.000 0.296 175 T C -1.630 173.073 174.700 0.005 0.000 1.117 175 T CA -0.950 61.152 62.100 0.004 0.000 1.006 175 T CB 2.132 71.002 68.868 0.004 0.000 1.191 175 T HN 0.204 nan 8.240 nan 0.000 0.508 176 L N 1.281 122.519 121.223 0.025 0.000 2.406 176 L HA 0.708 5.048 4.340 0.000 0.000 0.272 176 L C -1.800 175.102 176.870 0.052 0.000 0.980 176 L CA -0.310 54.543 54.840 0.022 0.000 0.831 176 L CB 1.666 43.739 42.059 0.023 0.000 1.253 176 L HN 0.717 nan 8.230 nan 0.000 0.406 177 D N 6.092 126.503 120.400 0.018 0.000 2.408 177 D HA 0.566 5.206 4.640 0.000 0.000 0.243 177 D C -0.677 175.614 176.300 -0.016 0.000 1.075 177 D CA 0.227 54.246 54.000 0.032 0.000 0.832 177 D CB 2.133 42.939 40.800 0.009 0.000 1.162 177 D HN 0.465 nan 8.370 nan 0.000 0.515 178 I N 1.384 121.964 120.570 0.016 0.000 2.545 178 I HA 0.391 4.561 4.170 0.000 0.000 0.292 178 I C -0.320 175.767 176.117 -0.051 0.000 1.040 178 I CA -0.636 60.568 61.300 -0.160 0.000 1.068 178 I CB 1.970 39.721 38.000 -0.415 0.000 1.251 178 I HN 0.273 nan 8.210 nan 0.000 0.424 179 S N 4.274 119.894 115.700 -0.133 0.000 2.533 179 S HA 0.432 4.902 4.470 0.000 0.000 0.271 179 S C -1.146 173.465 174.600 0.017 0.000 1.143 179 S CA -0.891 57.342 58.200 0.054 0.000 0.891 179 S CB 2.004 65.238 63.200 0.057 0.000 1.105 179 S HN 0.662 nan 8.310 nan 0.000 0.468 180 Q N 2.080 121.996 119.800 0.193 0.000 2.347 180 Q HA 0.639 4.979 4.340 0.000 0.000 0.262 180 Q C -1.579 174.488 176.000 0.111 0.000 0.980 180 Q CA -0.630 55.273 55.803 0.167 0.000 0.867 180 Q CB 1.119 30.059 28.738 0.337 0.000 1.242 180 Q HN 0.695 nan 8.270 nan 0.000 0.453 181 V N 4.715 124.661 119.914 0.053 0.000 2.495 181 V HA 0.393 4.513 4.120 0.000 0.000 0.298 181 V C 0.024 176.111 176.094 -0.010 0.000 1.031 181 V CA -1.040 61.270 62.300 0.018 0.000 0.871 181 V CB 1.671 33.488 31.823 -0.010 0.000 0.988 181 V HN 0.886 nan 8.190 nan 0.000 0.432 182 M N 2.675 122.262 119.600 -0.022 0.000 2.248 182 M HA 0.253 4.733 4.480 0.000 0.000 0.337 182 M C 1.081 177.299 176.300 -0.137 0.000 1.121 182 M CA 0.177 55.444 55.300 -0.055 0.000 1.155 182 M CB 0.235 32.807 32.600 -0.046 0.000 1.514 182 M HN 0.863 nan 8.290 nan 0.000 0.452 183 G N 1.986 110.692 108.800 -0.156 0.000 2.368 183 G HA2 0.008 3.968 3.960 0.000 0.000 0.233 183 G HA3 0.008 3.968 3.960 0.000 0.000 0.233 183 G C 0.452 175.138 174.900 -0.358 0.000 1.267 183 G CA -0.234 44.727 45.100 -0.232 0.000 0.873 183 G HN 0.881 nan 8.290 nan 0.000 0.539 184 K N -0.155 119.981 120.400 -0.440 0.000 3.341 184 K HA -0.190 4.130 4.320 0.000 0.000 0.305 184 K C 0.832 176.415 176.600 -1.694 0.000 1.270 184 K CA 0.675 56.484 56.287 -0.797 0.000 0.897 184 K CB -1.411 30.674 32.500 -0.692 0.000 1.264 184 K HN 0.672 nan 8.250 nan 0.000 0.468 185 L N 0.157 120.943 121.223 -0.728 0.000 3.601 185 L HA -0.253 4.088 4.340 0.000 0.000 0.469 185 L C 0.788 177.541 176.870 -0.195 0.000 1.294 185 L CA 0.800 55.485 54.840 -0.259 0.000 0.829 185 L CB -0.979 41.420 42.059 0.566 0.000 1.628 185 L HN 0.512 nan 8.230 nan 0.000 0.868 186 S N -1.456 114.080 115.700 -0.273 0.000 2.577 186 S HA 0.571 5.041 4.470 0.000 0.000 0.219 186 S C 0.698 175.309 174.600 0.018 0.000 0.962 186 S CA 0.284 58.440 58.200 -0.072 0.000 0.921 186 S CB 1.223 64.339 63.200 -0.140 0.000 0.789 186 S HN 1.091 nan 8.310 nan 0.000 0.497 187 G N 0.254 109.067 108.800 0.021 0.000 2.328 187 G HA2 0.434 4.395 3.960 0.000 0.000 0.299 187 G HA3 0.434 4.395 3.960 0.000 0.000 0.299 187 G C -2.219 172.697 174.900 0.025 0.000 1.435 187 G CA -0.953 44.165 45.100 0.030 0.000 0.865 187 G HN 0.163 nan 8.290 nan 0.000 0.601 188 I N 0.791 121.379 120.570 0.030 0.000 2.465 188 I HA 0.505 4.675 4.170 0.000 0.000 0.291 188 I C 1.210 177.352 176.117 0.042 0.000 1.014 188 I CA -0.227 61.096 61.300 0.039 0.000 1.093 188 I CB 2.192 40.214 38.000 0.036 0.000 1.267 188 I HN 0.690 nan 8.210 nan 0.000 0.431 189 S N 3.851 119.590 115.700 0.064 0.000 2.499 189 S HA 0.327 4.797 4.470 0.000 0.000 0.225 189 S C 0.520 175.155 174.600 0.059 0.000 1.050 189 S CA -0.038 58.199 58.200 0.061 0.000 0.928 189 S CB 0.331 63.578 63.200 0.078 0.000 0.803 189 S HN 0.566 nan 8.310 nan 0.000 0.506 190 K N -0.343 120.123 120.400 0.110 0.000 2.572 190 K HA 0.583 4.903 4.320 0.000 0.000 0.263 190 K C -2.455 174.292 176.600 0.245 0.000 0.932 190 K CA -0.687 55.656 56.287 0.093 0.000 0.838 190 K CB 1.579 34.039 32.500 -0.067 0.000 1.366 190 K HN 0.117 nan 8.250 nan 0.000 0.425 191 I N 3.004 123.685 120.570 0.186 0.000 2.689 191 I HA 0.507 4.677 4.170 0.000 0.000 0.299 191 I C -1.549 174.759 176.117 0.318 0.000 1.059 191 I CA -0.498 60.951 61.300 0.249 0.000 1.055 191 I CB 1.909 39.975 38.000 0.111 0.000 1.243 191 I HN 0.627 nan 8.210 nan 0.000 0.425 192 Y N 3.478 123.931 120.300 0.254 0.000 2.442 192 Y HA 0.681 5.231 4.550 0.000 0.000 0.330 192 Y C -0.509 175.459 175.900 0.113 0.000 1.100 192 Y CA -0.671 57.555 58.100 0.210 0.000 1.034 192 Y CB 2.005 40.709 38.460 0.407 0.000 1.285 192 Y HN 0.607 nan 8.280 nan 0.000 0.440 193 G N 3.816 112.584 108.800 -0.054 0.000 2.617 193 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 193 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 193 G C -2.241 172.681 174.900 0.037 0.000 1.360 193 G CA -0.554 44.586 45.100 0.067 0.000 0.983 193 G HN 0.470 nan 8.290 nan 0.000 0.496 194 D N 0.977 121.477 120.400 0.166 0.000 2.549 194 D HA 0.303 4.943 4.640 0.000 0.000 0.251 194 D C 1.172 177.513 176.300 0.069 0.000 1.153 194 D CA -0.518 53.570 54.000 0.146 0.000 0.861 194 D CB 1.910 42.856 40.800 0.244 0.000 1.207 194 D HN 0.260 nan 8.370 nan 0.000 0.543 195 S N 1.161 116.882 115.700 0.034 0.000 2.593 195 S HA -0.018 4.452 4.470 0.000 0.000 0.217 195 S C 1.088 175.697 174.600 0.015 0.000 0.966 195 S CA 0.135 58.345 58.200 0.017 0.000 0.914 195 S CB -0.160 63.042 63.200 0.003 0.000 0.776 195 S HN 0.294 nan 8.310 nan 0.000 0.523 196 S N 0.370 116.085 115.700 0.025 0.000 2.663 196 S HA 0.464 4.934 4.470 0.000 0.000 0.243 196 S C -0.165 174.446 174.600 0.018 0.000 1.009 196 S CA -0.658 57.553 58.200 0.018 0.000 0.988 196 S CB -0.131 63.081 63.200 0.019 0.000 0.896 196 S HN 0.471 nan 8.310 nan 0.000 0.502 197 L N 1.591 122.827 121.223 0.022 0.000 2.372 197 L HA 0.788 5.128 4.340 0.000 0.000 0.274 197 L C -0.100 176.773 176.870 0.004 0.000 0.988 197 L CA -0.194 54.655 54.840 0.014 0.000 0.833 197 L CB 1.418 43.491 42.059 0.023 0.000 1.236 197 L HN 0.479 nan 8.230 nan 0.000 0.410 198 G N 2.002 110.799 108.800 -0.004 0.000 2.548 198 G HA2 0.315 4.275 3.960 0.000 0.000 0.301 198 G HA3 0.315 4.275 3.960 0.000 0.000 0.301 198 G C 0.211 175.103 174.900 -0.014 0.000 1.349 198 G CA -0.412 44.681 45.100 -0.011 0.000 0.792 198 G HN 0.202 nan 8.290 nan 0.000 0.481 199 V N 1.133 121.036 119.914 -0.018 0.000 2.568 199 V HA -0.187 3.933 4.120 0.000 0.000 0.253 199 V C 3.165 179.249 176.094 -0.017 0.000 1.072 199 V CA 2.841 65.130 62.300 -0.018 0.000 1.084 199 V CB -0.577 31.234 31.823 -0.021 0.000 0.676 199 V HN 0.953 nan 8.190 nan 0.000 0.469 200 S N 0.348 116.037 115.700 -0.018 0.000 2.420 200 S HA -0.256 4.214 4.470 0.000 0.000 0.237 200 S C 1.971 176.563 174.600 -0.013 0.000 1.023 200 S CA 1.865 60.054 58.200 -0.019 0.000 0.991 200 S CB -0.754 62.435 63.200 -0.020 0.000 0.792 200 S HN 0.608 nan 8.310 nan 0.000 0.488 201 L N 0.998 122.215 121.223 -0.010 0.000 2.042 201 L HA -0.071 4.269 4.340 0.000 0.000 0.210 201 L C 2.333 179.199 176.870 -0.006 0.000 1.076 201 L CA 1.513 56.349 54.840 -0.007 0.000 0.749 201 L CB -0.264 41.791 42.059 -0.006 0.000 0.893 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 V N -1.059 118.851 119.914 -0.007 0.000 2.446 202 V HA -0.189 3.931 4.120 0.000 0.000 0.244 202 V C 2.478 178.570 176.094 -0.003 0.000 1.039 202 V CA 1.929 64.226 62.300 -0.005 0.000 1.045 202 V CB -0.405 31.414 31.823 -0.006 0.000 0.681 202 V HN 0.457 nan 8.190 nan 0.000 0.459 203 T N 0.872 115.422 114.554 -0.007 0.000 2.746 203 T HA -0.185 4.165 4.350 0.000 0.000 0.267 203 T C 2.134 176.830 174.700 -0.007 0.000 1.039 203 T CA 2.019 64.114 62.100 -0.008 0.000 1.142 203 T CB -0.320 68.537 68.868 -0.019 0.000 0.866 203 T HN 0.712 nan 8.240 nan 0.000 0.444 204 S N 1.831 117.526 115.700 -0.009 0.000 2.402 204 S HA 0.071 4.541 4.470 0.000 0.000 0.229 204 S C 2.414 177.013 174.600 -0.002 0.000 1.021 204 S CA 0.825 59.021 58.200 -0.007 0.000 0.974 204 S CB -0.550 62.645 63.200 -0.008 0.000 0.800 204 S HN 0.492 nan 8.310 nan 0.000 0.484 205 A N 1.352 124.172 122.820 0.000 0.000 1.969 205 A HA 0.108 4.428 4.320 0.000 0.000 0.218 205 A C 2.357 179.946 177.584 0.007 0.000 1.169 205 A CA 1.496 53.535 52.037 0.003 0.000 0.635 205 A CB -0.910 18.093 19.000 0.004 0.000 0.810 205 A HN 0.439 nan 8.150 nan 0.000 0.445 206 V N -0.099 119.821 119.914 0.009 0.000 2.323 206 V HA -0.213 3.907 4.120 0.000 0.000 0.244 206 V C 2.396 178.499 176.094 0.015 0.000 1.041 206 V CA 2.190 64.499 62.300 0.016 0.000 1.025 206 V CB -0.604 31.233 31.823 0.022 0.000 0.656 206 V HN 0.529 nan 8.190 nan 0.000 0.451 207 K N -0.026 120.380 120.400 0.010 0.000 2.063 207 K HA -0.215 4.106 4.320 0.000 0.000 0.208 207 K C 1.872 178.476 176.600 0.007 0.000 1.048 207 K CA 1.841 58.132 56.287 0.007 0.000 0.928 207 K CB -0.291 32.208 32.500 -0.001 0.000 0.713 207 K HN 0.446 nan 8.250 nan 0.000 0.442 208 D N 0.381 120.784 120.400 0.005 0.000 2.144 208 D HA -0.099 4.541 4.640 0.000 0.000 0.200 208 D C 1.709 178.014 176.300 0.007 0.000 0.978 208 D CA 1.132 55.135 54.000 0.005 0.000 0.833 208 D CB -0.075 40.727 40.800 0.003 0.000 0.961 208 D HN 0.217 nan 8.370 nan 0.000 0.470 209 A N -0.028 122.798 122.820 0.010 0.000 2.119 209 A HA 0.031 4.351 4.320 0.000 0.000 0.217 209 A C 2.092 179.684 177.584 0.013 0.000 1.153 209 A CA 0.520 52.564 52.037 0.011 0.000 0.692 209 A CB -0.241 18.767 19.000 0.013 0.000 0.799 209 A HN 0.201 nan 8.150 nan 0.000 0.458 210 L N -1.433 119.799 121.223 0.014 0.000 2.664 210 L HA 0.087 4.427 4.340 0.000 0.000 0.233 210 L C 0.632 177.509 176.870 0.012 0.000 1.113 210 L CA 0.496 55.345 54.840 0.015 0.000 0.896 210 L CB 0.237 42.309 42.059 0.021 0.000 1.163 210 L HN 0.316 nan 8.230 nan 0.000 0.497 211 S N 0.280 115.985 115.700 0.009 0.000 3.586 211 S HA -0.150 4.320 4.470 0.000 0.000 0.309 211 S C 0.283 174.887 174.600 0.008 0.000 1.195 211 S CA 0.026 58.231 58.200 0.007 0.000 0.895 211 S CB -1.741 61.463 63.200 0.006 0.000 0.983 211 S HN 0.115 nan 8.310 nan 0.000 0.563 212 L N 1.632 122.860 121.223 0.010 0.000 2.514 212 L HA 0.495 4.835 4.340 0.000 0.000 0.280 212 L C 1.144 178.017 176.870 0.006 0.000 1.223 212 L CA 1.142 55.988 54.840 0.011 0.000 0.864 212 L CB -0.471 41.597 42.059 0.014 0.000 1.118 212 L HN 0.501 nan 8.230 nan 0.000 0.494 213 A N 4.420 127.244 122.820 0.007 0.000 2.409 213 A HA 0.175 4.495 4.320 0.000 0.000 0.246 213 A C 1.278 178.862 177.584 -0.001 0.000 1.099 213 A CA 0.015 52.055 52.037 0.004 0.000 0.789 213 A CB 0.090 19.094 19.000 0.007 0.000 1.053 213 A HN 0.792 nan 8.150 nan 0.000 0.503 214 R N -0.387 120.111 120.500 -0.004 0.000 2.307 214 R HA -0.009 4.331 4.340 0.000 0.000 0.199 214 R C 0.608 176.899 176.300 -0.016 0.000 1.000 214 R CA 0.818 56.911 56.100 -0.011 0.000 1.023 214 R CB -0.737 29.557 30.300 -0.010 0.000 0.908 214 R HN 0.906 nan 8.270 nan 0.000 0.473 215 T N -0.647 113.902 114.554 -0.008 0.000 2.906 215 T HA -0.044 4.306 4.350 0.000 0.000 0.320 215 T C 1.005 175.691 174.700 -0.023 0.000 1.088 215 T CA -0.265 61.831 62.100 -0.006 0.000 1.120 215 T CB 1.129 70.004 68.868 0.011 0.000 1.000 215 T HN -0.010 nan 8.240 nan 0.000 0.550 216 K N 1.710 122.090 120.400 -0.035 0.000 2.362 216 K HA 0.055 4.375 4.320 0.000 0.000 0.200 216 K C 2.236 178.792 176.600 -0.072 0.000 1.046 216 K CA 1.486 57.709 56.287 -0.106 0.000 0.952 216 K CB -0.894 31.544 32.500 -0.103 0.000 0.753 216 K HN 0.812 nan 8.250 nan 0.000 0.466 217 G N -0.203 108.627 108.800 0.051 0.000 2.422 217 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 217 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 217 G C 1.516 176.482 174.900 0.110 0.000 1.146 217 G CA 0.953 46.138 45.100 0.142 0.000 0.769 217 G HN 0.498 nan 8.290 nan 0.000 0.547 218 S N 0.254 115.980 115.700 0.042 0.000 2.436 218 S HA 0.012 4.482 4.470 0.000 0.000 0.228 218 S C 2.361 176.969 174.600 0.015 0.000 1.014 218 S CA 1.356 59.577 58.200 0.035 0.000 0.950 218 S CB -0.126 63.083 63.200 0.015 0.000 0.784 218 S HN 0.191 nan 8.310 nan 0.000 0.504 219 S N 0.951 116.617 115.700 -0.055 0.000 2.383 219 S HA 0.014 4.484 4.470 0.000 0.000 0.227 219 S C 1.481 176.024 174.600 -0.094 0.000 1.026 219 S CA 1.131 59.255 58.200 -0.127 0.000 0.981 219 S CB -0.524 62.517 63.200 -0.264 0.000 0.818 219 S HN 0.614 nan 8.310 nan 0.000 0.472 220 Y N 1.420 121.736 120.300 0.026 0.000 2.242 220 Y HA 0.072 4.622 4.550 0.000 0.000 0.291 220 Y C 2.158 178.092 175.900 0.056 0.000 1.137 220 Y CA 0.097 58.218 58.100 0.037 0.000 1.181 220 Y CB -0.601 37.881 38.460 0.036 0.000 0.989 220 Y HN 0.176 nan 8.280 nan 0.000 0.527 221 L N -0.742 120.607 121.223 0.211 0.000 2.017 221 L HA -0.235 4.105 4.340 0.000 0.000 0.208 221 L C 2.428 179.380 176.870 0.136 0.000 1.073 221 L CA 1.618 56.554 54.840 0.160 0.000 0.745 221 L CB -0.580 41.545 42.059 0.110 0.000 0.894 221 L HN 0.267 nan 8.230 nan 0.000 0.432 222 A N -0.379 122.495 122.820 0.091 0.000 1.902 222 A HA -0.249 4.071 4.320 0.000 0.000 0.217 222 A C 1.810 179.435 177.584 0.068 0.000 1.181 222 A CA 1.916 53.991 52.037 0.065 0.000 0.623 222 A CB -0.603 18.413 19.000 0.027 0.000 0.818 222 A HN 0.476 nan 8.150 nan 0.000 0.443 223 D N 0.333 120.779 120.400 0.075 0.000 2.123 223 D HA -0.130 4.510 4.640 0.000 0.000 0.196 223 D C 1.383 177.726 176.300 0.073 0.000 0.992 223 D CA 1.421 55.461 54.000 0.068 0.000 0.833 223 D CB -0.386 40.476 40.800 0.103 0.000 0.954 223 D HN 0.389 nan 8.370 nan 0.000 0.455 224 D N 0.220 120.704 120.400 0.140 0.000 2.117 224 D HA -0.067 4.573 4.640 0.000 0.000 0.198 224 D C 2.333 178.743 176.300 0.184 0.000 0.982 224 D CA 0.348 54.459 54.000 0.186 0.000 0.828 224 D CB -0.189 40.811 40.800 0.332 0.000 0.967 224 D HN 0.268 nan 8.370 nan 0.000 0.464 225 I N 0.803 121.488 120.570 0.192 0.000 2.286 225 I HA -0.235 3.936 4.170 0.000 0.000 0.248 225 I C 2.388 178.557 176.117 0.085 0.000 1.115 225 I CA 0.715 62.121 61.300 0.176 0.000 1.392 225 I CB -0.098 37.984 38.000 0.137 0.000 1.065 225 I HN -0.023 nan 8.210 nan 0.000 0.418 226 I N 0.508 121.101 120.570 0.038 0.000 2.202 226 I HA -0.277 3.893 4.170 0.000 0.000 0.242 226 I C 2.488 178.568 176.117 -0.062 0.000 1.091 226 I CA 1.524 62.822 61.300 -0.004 0.000 1.368 226 I CB -0.251 37.744 38.000 -0.008 0.000 1.058 226 I HN 0.120 nan 8.210 nan 0.000 0.410 227 I N 0.277 120.770 120.570 -0.128 0.000 2.194 227 I HA -0.330 3.840 4.170 0.000 0.000 0.246 227 I C 1.761 177.626 176.117 -0.420 0.000 1.093 227 I CA 1.478 62.602 61.300 -0.295 0.000 1.355 227 I CB -0.449 37.290 38.000 -0.435 0.000 1.046 227 I HN 0.346 nan 8.210 nan 0.000 0.413 228 H N 1.123 120.064 119.070 -0.215 0.000 2.507 228 H HA 0.134 4.690 4.556 0.000 0.000 0.294 228 H C 1.669 176.943 175.328 -0.090 0.000 1.064 228 H CA -0.037 55.851 56.048 -0.267 0.000 1.138 228 H CB -0.018 29.303 29.762 -0.736 0.000 1.515 228 H HN 0.459 nan 8.280 nan 0.000 0.547 229 R N 1.212 121.725 120.500 0.023 0.000 2.133 229 R HA -0.158 4.182 4.340 0.000 0.000 0.247 229 R C 1.039 177.368 176.300 0.048 0.000 1.151 229 R CA 1.395 57.522 56.100 0.044 0.000 0.971 229 R CB -0.311 29.999 30.300 0.017 0.000 0.866 229 R HN 0.135 nan 8.270 nan 0.000 0.447 230 K N 0.440 120.860 120.400 0.033 0.000 2.459 230 K HA 0.015 4.336 4.320 0.000 0.000 0.193 230 K C 0.081 176.713 176.600 0.053 0.000 1.030 230 K CA 0.375 56.682 56.287 0.033 0.000 1.026 230 K CB 0.215 32.724 32.500 0.015 0.000 0.809 230 K HN 0.133 nan 8.250 nan 0.000 0.504 231 D N 1.264 121.714 120.400 0.084 0.000 2.485 231 D HA 0.023 4.663 4.640 0.000 0.000 0.229 231 D C 0.264 176.639 176.300 0.124 0.000 1.101 231 D CA -0.102 53.960 54.000 0.103 0.000 0.906 231 D CB 0.226 41.104 40.800 0.131 0.000 1.019 231 D HN 0.004 nan 8.370 nan 0.000 0.516 232 N N 3.549 122.299 118.700 0.084 0.000 2.205 232 N HA -0.232 4.508 4.740 0.000 0.000 0.186 232 N C 1.247 176.798 175.510 0.069 0.000 1.015 232 N CA 0.769 53.863 53.050 0.073 0.000 0.862 232 N CB 0.217 38.732 38.487 0.046 0.000 0.986 232 N HN 0.354 nan 8.380 nan 0.000 0.429 233 N N -0.149 118.590 118.700 0.066 0.000 2.216 233 N HA -0.174 4.566 4.740 0.000 0.000 0.183 233 N C 1.695 177.225 175.510 0.033 0.000 1.017 233 N CA 0.889 53.963 53.050 0.039 0.000 0.861 233 N CB -0.428 38.078 38.487 0.032 0.000 0.986 233 N HN 0.320 nan 8.380 nan 0.000 0.428 234 Y N 0.841 121.114 120.300 -0.046 0.000 2.181 234 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 234 Y C 1.807 177.672 175.900 -0.060 0.000 1.146 234 Y CA 1.583 59.624 58.100 -0.099 0.000 1.164 234 Y CB -0.229 38.122 38.460 -0.181 0.000 0.982 234 Y HN 0.078 nan 8.280 nan 0.000 0.515 235 L N 0.093 121.396 121.223 0.134 0.000 1.994 235 L HA -0.250 4.090 4.340 0.000 0.000 0.208 235 L C 2.483 179.333 176.870 -0.033 0.000 1.071 235 L CA 1.823 56.706 54.840 0.072 0.000 0.745 235 L CB -0.702 41.428 42.059 0.118 0.000 0.892 235 L HN 0.098 nan 8.230 nan 0.000 0.431 236 K N -0.227 120.160 120.400 -0.021 0.000 2.089 236 K HA -0.293 4.027 4.320 0.000 0.000 0.210 236 K C 2.227 178.782 176.600 -0.076 0.000 1.048 236 K CA 1.763 58.029 56.287 -0.035 0.000 0.926 236 K CB -0.172 32.314 32.500 -0.022 0.000 0.714 236 K HN 0.152 nan 8.250 nan 0.000 0.448 237 Q N 0.366 120.089 119.800 -0.128 0.000 2.124 237 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 237 Q C 1.927 177.806 176.000 -0.201 0.000 0.977 237 Q CA 1.536 57.233 55.803 -0.176 0.000 0.850 237 Q CB 0.072 28.659 28.738 -0.252 0.000 0.901 237 Q HN 0.078 nan 8.270 nan 0.000 0.429 238 R N -0.427 119.926 120.500 -0.244 0.000 2.046 238 R HA 0.241 4.581 4.340 0.000 0.000 0.223 238 R C -0.015 176.235 176.300 -0.083 0.000 1.179 238 R CA 0.726 56.711 56.100 -0.192 0.000 0.952 238 R CB 0.018 30.190 30.300 -0.213 0.000 0.843 238 R HN 0.133 nan 8.270 nan 0.000 0.439 239 I N 1.780 122.322 120.570 -0.047 0.000 2.363 239 I HA 0.082 4.252 4.170 0.000 0.000 0.292 239 I C -0.162 175.941 176.117 -0.024 0.000 1.075 239 I CA 0.139 61.428 61.300 -0.017 0.000 1.333 239 I CB 0.638 38.642 38.000 0.006 0.000 1.415 239 I HN 0.265 nan 8.210 nan 0.000 0.502 240 N N 6.645 125.331 118.700 -0.023 0.000 2.807 240 N HA 0.086 4.827 4.740 0.000 0.000 0.259 240 N C -1.148 174.355 175.510 -0.012 0.000 1.149 240 N CA -0.003 53.033 53.050 -0.022 0.000 1.042 240 N CB 0.181 38.654 38.487 -0.024 0.000 1.367 240 N HN 0.583 nan 8.380 nan 0.000 0.516 241 D N 1.650 122.044 120.400 -0.009 0.000 2.141 241 D HA -0.046 4.594 4.640 0.000 0.000 0.146 241 D C 0.389 176.689 176.300 -0.000 0.000 1.035 241 D CA -0.292 53.706 54.000 -0.004 0.000 0.976 241 D CB 0.823 41.623 40.800 -0.001 0.000 3.523 241 D HN 0.265 nan 8.370 nan 0.000 0.515 242 E N 1.806 122.006 120.200 0.000 0.000 2.153 242 E HA -0.100 4.250 4.350 0.000 0.000 0.194 242 E C 1.286 177.890 176.600 0.006 0.000 0.988 242 E CA 0.809 57.211 56.400 0.003 0.000 0.811 242 E CB 0.174 29.875 29.700 0.002 0.000 0.746 242 E HN 0.484 nan 8.360 nan 0.000 0.466 243 N N 0.689 119.392 118.700 0.005 0.000 2.171 243 N HA -0.085 4.655 4.740 0.000 0.000 0.184 243 N C 1.661 177.176 175.510 0.008 0.000 1.021 243 N CA 0.602 53.655 53.050 0.006 0.000 0.854 243 N CB 0.015 38.505 38.487 0.005 0.000 0.994 243 N HN 0.041 nan 8.380 nan 0.000 0.426 244 K N 1.359 121.764 120.400 0.008 0.000 2.057 244 K HA -0.018 4.302 4.320 0.000 0.000 0.207 244 K C 2.034 178.643 176.600 0.015 0.000 1.049 244 K CA 0.427 56.721 56.287 0.011 0.000 0.931 244 K CB -0.371 32.134 32.500 0.009 0.000 0.714 244 K HN 0.156 nan 8.250 nan 0.000 0.440 245 I N 1.142 121.721 120.570 0.016 0.000 2.127 245 I HA -0.258 3.912 4.170 0.000 0.000 0.241 245 I C 2.187 178.318 176.117 0.023 0.000 1.075 245 I CA 1.325 62.639 61.300 0.023 0.000 1.334 245 I CB -1.392 36.621 38.000 0.022 0.000 1.040 245 I HN 0.035 nan 8.210 nan 0.000 0.405 246 S N 0.908 116.619 115.700 0.017 0.000 2.370 246 S HA -0.140 4.331 4.470 0.000 0.000 0.226 246 S C 2.106 176.715 174.600 0.016 0.000 1.033 246 S CA 1.283 59.493 58.200 0.016 0.000 1.011 246 S CB -0.331 62.876 63.200 0.012 0.000 0.852 246 S HN 0.347 nan 8.310 nan 0.000 0.457 247 I N 1.129 121.707 120.570 0.014 0.000 2.142 247 I HA -0.155 4.015 4.170 0.000 0.000 0.240 247 I C 2.162 178.289 176.117 0.016 0.000 1.078 247 I CA 1.021 62.329 61.300 0.013 0.000 1.343 247 I CB -0.492 37.515 38.000 0.012 0.000 1.046 247 I HN 0.155 nan 8.210 nan 0.000 0.405 248 V N 0.073 120.000 119.914 0.020 0.000 2.407 248 V HA -0.267 3.853 4.120 0.000 0.000 0.248 248 V C 2.447 178.557 176.094 0.026 0.000 1.055 248 V CA 2.286 64.600 62.300 0.025 0.000 1.049 248 V CB -1.119 30.724 31.823 0.033 0.000 0.662 248 V HN 0.455 nan 8.190 nan 0.000 0.455 249 T N 0.912 115.482 114.554 0.027 0.000 2.708 249 T HA -0.221 4.129 4.350 0.000 0.000 0.266 249 T C 1.826 176.538 174.700 0.019 0.000 1.037 249 T CA 1.986 64.102 62.100 0.027 0.000 1.146 249 T CB -0.258 68.626 68.868 0.027 0.000 0.865 249 T HN 0.890 nan 8.240 nan 0.000 0.435 250 E N 1.168 121.378 120.200 0.016 0.000 2.208 250 E HA 0.100 4.450 4.350 0.000 0.000 0.193 250 E C 2.310 178.917 176.600 0.011 0.000 0.988 250 E CA 0.828 57.235 56.400 0.012 0.000 0.828 250 E CB -0.257 29.450 29.700 0.011 0.000 0.763 250 E HN 0.446 nan 8.360 nan 0.000 0.478 251 A N 1.798 124.625 122.820 0.012 0.000 1.898 251 A HA -0.102 4.218 4.320 0.000 0.000 0.216 251 A C 2.277 179.867 177.584 0.010 0.000 1.181 251 A CA 1.499 53.543 52.037 0.010 0.000 0.620 251 A CB -0.569 18.438 19.000 0.011 0.000 0.819 251 A HN 0.400 nan 8.150 nan 0.000 0.442 252 M N 0.072 119.680 119.600 0.013 0.000 2.086 252 M HA -0.211 4.269 4.480 0.000 0.000 0.261 252 M C 1.778 178.083 176.300 0.008 0.000 1.067 252 M CA 2.233 57.540 55.300 0.012 0.000 1.116 252 M CB -0.468 32.143 32.600 0.018 0.000 1.348 252 M HN 0.578 nan 8.290 nan 0.000 0.407 253 N N -0.502 118.204 118.700 0.009 0.000 2.166 253 N HA -0.226 4.514 4.740 0.000 0.000 0.186 253 N C 1.625 177.138 175.510 0.005 0.000 1.019 253 N CA 1.360 54.414 53.050 0.007 0.000 0.856 253 N CB -0.111 38.381 38.487 0.008 0.000 0.993 253 N HN 0.380 nan 8.380 nan 0.000 0.426 254 E N 1.533 121.736 120.200 0.005 0.000 2.072 254 E HA -0.043 4.307 4.350 0.000 0.000 0.191 254 E C 1.848 178.449 176.600 0.002 0.000 0.985 254 E CA 1.268 57.670 56.400 0.004 0.000 0.801 254 E CB -0.233 29.470 29.700 0.005 0.000 0.750 254 E HN 0.303 nan 8.360 nan 0.000 0.452 255 A N 0.587 123.408 122.820 0.002 0.000 1.933 255 A HA -0.106 4.214 4.320 0.000 0.000 0.218 255 A C 2.330 179.913 177.584 -0.002 0.000 1.175 255 A CA 1.402 53.440 52.037 0.000 0.000 0.628 255 A CB -0.749 18.252 19.000 0.001 0.000 0.814 255 A HN 0.357 nan 8.150 nan 0.000 0.444 256 L N -1.047 120.175 121.223 -0.002 0.000 2.093 256 L HA -0.191 4.149 4.340 0.000 0.000 0.208 256 L C 2.875 179.741 176.870 -0.006 0.000 1.085 256 L CA 1.385 56.222 54.840 -0.005 0.000 0.755 256 L CB -0.408 41.649 42.059 -0.004 0.000 0.904 256 L HN 0.370 nan 8.230 nan 0.000 0.435 257 R N 0.128 120.626 120.500 -0.003 0.000 2.073 257 R HA -0.166 4.174 4.340 0.000 0.000 0.234 257 R C 2.285 178.582 176.300 -0.005 0.000 1.134 257 R CA 1.333 57.432 56.100 -0.003 0.000 0.952 257 R CB -0.304 29.996 30.300 0.000 0.000 0.850 257 R HN 0.293 nan 8.270 nan 0.000 0.433 258 K N 0.806 121.204 120.400 -0.004 0.000 2.103 258 K HA -0.125 4.195 4.320 0.000 0.000 0.207 258 K C 2.157 178.750 176.600 -0.011 0.000 1.048 258 K CA 1.017 57.301 56.287 -0.005 0.000 0.930 258 K CB -0.213 32.286 32.500 -0.002 0.000 0.716 258 K HN 0.175 nan 8.250 nan 0.000 0.444 259 L N 1.472 122.688 121.223 -0.012 0.000 1.976 259 L HA -0.256 4.084 4.340 0.000 0.000 0.209 259 L C 2.129 178.983 176.870 -0.028 0.000 1.071 259 L CA 1.736 56.566 54.840 -0.018 0.000 0.746 259 L CB -0.261 41.788 42.059 -0.016 0.000 0.890 259 L HN 0.276 nan 8.230 nan 0.000 0.432 260 E N -0.672 119.512 120.200 -0.026 0.000 2.070 260 E HA -0.352 3.998 4.350 0.000 0.000 0.197 260 E C 2.061 178.631 176.600 -0.050 0.000 1.004 260 E CA 1.777 58.155 56.400 -0.036 0.000 0.805 260 E CB -0.088 29.598 29.700 -0.022 0.000 0.744 260 E HN 0.431 nan 8.360 nan 0.000 0.451 261 Q N 0.909 120.690 119.800 -0.033 0.000 2.050 261 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 261 Q C 1.985 177.958 176.000 -0.045 0.000 0.980 261 Q CA 1.633 57.417 55.803 -0.031 0.000 0.840 261 Q CB 0.032 28.763 28.738 -0.011 0.000 0.898 261 Q HN 0.115 nan 8.270 nan 0.000 0.424 262 R N -0.976 119.502 120.500 -0.037 0.000 2.096 262 R HA -0.085 4.255 4.340 0.000 0.000 0.235 262 R C 2.232 178.491 176.300 -0.069 0.000 1.127 262 R CA 1.381 57.459 56.100 -0.038 0.000 0.968 262 R CB -0.285 30.004 30.300 -0.019 0.000 0.861 262 R HN 0.171 nan 8.270 nan 0.000 0.440 263 V N 1.377 121.241 119.914 -0.084 0.000 2.379 263 V HA -0.191 3.929 4.120 0.000 0.000 0.245 263 V C 2.290 178.278 176.094 -0.178 0.000 1.044 263 V CA 1.491 63.719 62.300 -0.121 0.000 1.036 263 V CB -0.373 31.386 31.823 -0.107 0.000 0.664 263 V HN 0.277 nan 8.190 nan 0.000 0.453 264 L N 0.266 121.369 121.223 -0.200 0.000 2.046 264 L HA -0.157 4.183 4.340 0.000 0.000 0.208 264 L C 2.464 179.195 176.870 -0.232 0.000 1.077 264 L CA 1.415 56.047 54.840 -0.347 0.000 0.747 264 L CB -0.817 41.001 42.059 -0.402 0.000 0.896 264 L HN 0.388 nan 8.230 nan 0.000 0.432 265 N N -0.454 118.173 118.700 -0.122 0.000 2.205 265 N HA -0.146 4.594 4.740 0.000 0.000 0.186 265 N C 1.797 177.262 175.510 -0.073 0.000 1.015 265 N CA 1.765 54.782 53.050 -0.057 0.000 0.862 265 N CB -0.486 37.984 38.487 -0.029 0.000 0.986 265 N HN 0.307 nan 8.380 nan 0.000 0.429 266 T N 1.447 115.914 114.554 -0.145 0.000 2.896 266 T HA 0.114 4.465 4.350 0.000 0.000 0.263 266 T C 2.077 176.696 174.700 -0.134 0.000 1.050 266 T CA 0.300 62.245 62.100 -0.259 0.000 1.140 266 T CB -0.081 68.523 68.868 -0.439 0.000 0.877 266 T HN 0.132 nan 8.240 nan 0.000 0.457 267 L N 1.211 122.354 121.223 -0.133 0.000 2.191 267 L HA -0.081 4.259 4.340 0.000 0.000 0.212 267 L C 2.141 179.102 176.870 0.152 0.000 1.103 267 L CA 1.125 55.933 54.840 -0.053 0.000 0.769 267 L CB -0.718 41.237 42.059 -0.174 0.000 0.908 267 L HN 0.365 nan 8.230 nan 0.000 0.438 268 N N -0.260 118.503 118.700 0.105 0.000 2.519 268 N HA -0.166 4.575 4.740 0.000 0.000 0.186 268 N C 1.298 176.899 175.510 0.152 0.000 1.062 268 N CA 0.466 53.617 53.050 0.168 0.000 0.910 268 N CB 0.115 38.676 38.487 0.124 0.000 0.958 268 N HN 0.427 nan 8.380 nan 0.000 0.445 269 E N -0.567 119.722 120.200 0.149 0.000 2.447 269 E HA 0.034 4.384 4.350 0.000 0.000 0.195 269 E C -0.446 176.152 176.600 -0.004 0.000 1.028 269 E CA 0.164 56.598 56.400 0.057 0.000 0.876 269 E CB 0.360 30.057 29.700 -0.005 0.000 0.885 269 E HN 0.181 nan 8.360 nan 0.000 0.500 270 F N 0.069 120.070 119.950 0.085 0.000 2.440 270 F HA 0.448 4.975 4.527 0.000 0.000 0.328 270 F C 0.405 176.381 175.800 0.292 0.000 1.070 270 F CA -0.591 57.504 58.000 0.159 0.000 1.011 270 F CB 1.951 41.004 39.000 0.088 0.000 1.226 270 F HN -0.337 nan 8.300 nan 0.000 0.491 271 S N -0.459 115.519 115.700 0.464 0.000 2.565 271 S HA 0.510 4.980 4.470 0.000 0.000 0.274 271 S C -0.013 174.689 174.600 0.170 0.000 1.144 271 S CA -0.009 58.345 58.200 0.257 0.000 0.849 271 S CB 1.257 64.523 63.200 0.110 0.000 1.103 271 S HN 1.478 nan 8.310 nan 0.000 0.455 272 G N 1.375 110.145 108.800 -0.049 0.000 2.194 272 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 272 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 272 G C -0.119 174.801 174.900 0.034 0.000 0.987 272 G CA 0.464 45.558 45.100 -0.010 0.000 0.635 272 G HN 1.618 nan 8.290 nan 0.000 0.520 273 Y N 0.688 121.058 120.300 0.115 0.000 2.379 273 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 273 Y C 1.465 177.439 175.900 0.122 0.000 1.238 273 Y CA 0.130 58.306 58.100 0.125 0.000 1.405 273 Y CB 0.626 39.164 38.460 0.129 0.000 1.310 273 Y HN 0.263 nan 8.280 nan 0.000 0.569 274 T N -2.658 112.081 114.554 0.308 0.000 2.969 274 T HA 0.276 4.626 4.350 0.000 0.000 0.250 274 T C -0.292 174.503 174.700 0.159 0.000 1.021 274 T CA 0.250 62.478 62.100 0.213 0.000 1.003 274 T CB -0.328 68.713 68.868 0.287 0.000 1.040 274 T HN 0.725 nan 8.240 nan 0.000 0.492 275 H N -0.319 118.900 119.070 0.249 0.000 2.821 275 H HA 0.813 5.369 4.556 0.000 0.000 0.373 275 H C -1.209 174.278 175.328 0.265 0.000 1.165 275 H CA -0.852 55.362 56.048 0.278 0.000 1.154 275 H CB 2.114 32.051 29.762 0.292 0.000 1.765 275 H HN 0.048 nan 8.280 nan 0.000 0.549 276 V N 2.376 122.511 119.914 0.369 0.000 2.789 276 V HA 0.451 4.571 4.120 0.000 0.000 0.311 276 V C -0.567 175.544 176.094 0.028 0.000 1.073 276 V CA -0.778 61.621 62.300 0.166 0.000 0.921 276 V CB 2.087 34.051 31.823 0.235 0.000 1.009 276 V HN 0.768 nan 8.190 nan 0.000 0.426 277 M N 4.523 124.056 119.600 -0.112 0.000 2.326 277 M HA 0.752 5.232 4.480 0.000 0.000 0.292 277 M C -2.222 173.930 176.300 -0.247 0.000 1.081 277 M CA -0.442 54.750 55.300 -0.180 0.000 0.919 277 M CB 2.068 34.614 32.600 -0.091 0.000 1.634 277 M HN 0.422 nan 8.290 nan 0.000 0.451 278 V N 6.594 126.324 119.914 -0.307 0.000 2.409 278 V HA 0.651 4.771 4.120 0.000 0.000 0.291 278 V C -0.199 175.817 176.094 -0.130 0.000 1.020 278 V CA -0.479 61.702 62.300 -0.198 0.000 0.848 278 V CB 1.305 33.029 31.823 -0.164 0.000 0.990 278 V HN 0.902 nan 8.190 nan 0.000 0.430 279 I N 1.305 121.817 120.570 -0.096 0.000 3.467 279 I HA 1.090 5.260 4.170 0.000 0.000 0.314 279 I C 0.191 176.275 176.117 -0.055 0.000 1.177 279 I CA -0.867 60.393 61.300 -0.068 0.000 0.943 279 I CB 2.209 40.171 38.000 -0.064 0.000 1.338 279 I HN 0.982 nan 8.210 nan 0.000 0.482 280 G N 0.054 108.828 108.800 -0.044 0.000 2.662 280 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 280 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 280 G C 0.393 175.274 174.900 -0.032 0.000 1.271 280 G CA -0.294 44.783 45.100 -0.039 0.000 0.816 280 G HN 1.494 nan 8.290 nan 0.000 0.608 281 G N -0.465 108.318 108.800 -0.028 0.000 2.479 281 G HA2 0.290 4.250 3.960 0.000 0.000 0.220 281 G HA3 0.290 4.250 3.960 0.000 0.000 0.220 281 G C 1.536 176.422 174.900 -0.024 0.000 1.115 281 G CA 1.627 46.713 45.100 -0.024 0.000 0.757 281 G HN 1.898 nan 8.290 nan 0.000 0.560 282 G N -0.154 108.630 108.800 -0.027 0.000 3.284 282 G HA2 0.395 4.355 3.960 0.000 0.000 0.236 282 G HA3 0.395 4.355 3.960 0.000 0.000 0.236 282 G C 1.533 176.418 174.900 -0.024 0.000 1.158 282 G CA 0.992 46.077 45.100 -0.025 0.000 0.774 282 G HN 0.466 nan 8.290 nan 0.000 0.545 283 A N 1.039 123.843 122.820 -0.025 0.000 1.908 283 A HA -0.077 4.243 4.320 0.000 0.000 0.218 283 A C 2.099 179.681 177.584 -0.004 0.000 1.181 283 A CA 2.050 54.075 52.037 -0.021 0.000 0.627 283 A CB -0.216 18.767 19.000 -0.029 0.000 0.818 283 A HN 0.321 nan 8.150 nan 0.000 0.445 284 E N 0.036 120.231 120.200 -0.009 0.000 2.153 284 E HA -0.098 4.253 4.350 0.000 0.000 0.194 284 E C 1.819 178.416 176.600 -0.004 0.000 0.988 284 E CA 0.915 57.312 56.400 -0.005 0.000 0.811 284 E CB -0.335 29.351 29.700 -0.023 0.000 0.746 284 E HN 0.660 nan 8.360 nan 0.000 0.466 285 L N 0.117 121.334 121.223 -0.012 0.000 2.291 285 L HA -0.024 4.316 4.340 0.000 0.000 0.214 285 L C 1.973 178.840 176.870 -0.005 0.000 1.120 285 L CA 0.836 55.669 54.840 -0.012 0.000 0.799 285 L CB -0.389 41.660 42.059 -0.017 0.000 0.925 285 L HN 0.263 nan 8.230 nan 0.000 0.446 286 I N -6.385 114.186 120.570 0.002 0.000 4.240 286 I HA 0.070 4.240 4.170 0.000 0.000 0.331 286 I C 2.334 178.477 176.117 0.043 0.000 1.381 286 I CA -0.328 60.976 61.300 0.006 0.000 1.136 286 I CB -0.189 37.803 38.000 -0.014 0.000 1.137 286 I HN 0.034 nan 8.210 nan 0.000 0.411 287 C N 2.401 121.742 119.300 0.069 0.000 2.367 287 C HA -0.248 4.212 4.460 0.000 0.000 0.276 287 C C 2.529 177.588 174.990 0.114 0.000 1.195 287 C CA 2.427 61.540 59.018 0.158 0.000 1.756 287 C CB -0.761 27.065 27.740 0.143 0.000 2.046 287 C HN 0.627 nan 8.230 nan 0.000 0.453 288 D N 0.397 120.818 120.400 0.034 0.000 2.097 288 D HA -0.085 4.555 4.640 0.000 0.000 0.195 288 D C 2.436 178.724 176.300 -0.020 0.000 0.989 288 D CA 1.775 55.762 54.000 -0.022 0.000 0.827 288 D CB -0.654 40.133 40.800 -0.020 0.000 0.966 288 D HN 0.676 nan 8.370 nan 0.000 0.456 289 A N 1.121 123.944 122.820 0.005 0.000 1.933 289 A HA -0.140 4.180 4.320 0.000 0.000 0.218 289 A C 2.518 180.124 177.584 0.038 0.000 1.175 289 A CA 1.974 54.019 52.037 0.014 0.000 0.628 289 A CB -0.738 18.263 19.000 0.001 0.000 0.814 289 A HN 0.255 nan 8.150 nan 0.000 0.444 290 V N -1.963 117.980 119.914 0.049 0.000 2.488 290 V HA -0.110 4.010 4.120 0.000 0.000 0.246 290 V C 2.137 178.288 176.094 0.094 0.000 1.046 290 V CA 2.306 64.660 62.300 0.090 0.000 1.053 290 V CB -0.797 31.104 31.823 0.129 0.000 0.679 290 V HN 0.501 nan 8.190 nan 0.000 0.458 291 K N 0.786 121.151 120.400 -0.058 0.000 2.057 291 K HA -0.214 4.106 4.320 0.000 0.000 0.207 291 K C 2.409 178.916 176.600 -0.155 0.000 1.049 291 K CA 2.001 58.088 56.287 -0.333 0.000 0.931 291 K CB -0.223 31.870 32.500 -0.678 0.000 0.714 291 K HN 0.594 nan 8.250 nan 0.000 0.440 292 K N -0.326 120.028 120.400 -0.077 0.000 2.057 292 K HA -0.204 4.116 4.320 0.000 0.000 0.206 292 K C 2.247 178.858 176.600 0.019 0.000 1.050 292 K CA 1.343 57.607 56.287 -0.037 0.000 0.935 292 K CB -0.215 32.274 32.500 -0.019 0.000 0.715 292 K HN 0.294 nan 8.250 nan 0.000 0.439 293 H N 0.304 119.362 119.070 -0.021 0.000 2.395 293 H HA -0.062 4.494 4.556 0.000 0.000 0.299 293 H C 1.651 177.003 175.328 0.041 0.000 1.070 293 H CA 1.935 57.989 56.048 0.011 0.000 1.356 293 H CB 0.172 29.946 29.762 0.020 0.000 1.401 293 H HN 0.444 nan 8.280 nan 0.000 0.524 294 T N -1.697 112.980 114.554 0.205 0.000 3.054 294 T HA -0.006 4.344 4.350 0.000 0.000 0.259 294 T C 0.922 175.668 174.700 0.076 0.000 1.092 294 T CA 0.435 62.663 62.100 0.214 0.000 1.121 294 T CB -0.073 68.992 68.868 0.330 0.000 0.912 294 T HN 0.433 nan 8.240 nan 0.000 0.489 295 Q N 0.318 120.121 119.800 0.005 0.000 2.457 295 Q HA -0.148 4.192 4.340 0.000 0.000 0.283 295 Q C -0.268 175.709 176.000 -0.037 0.000 1.234 295 Q CA 0.263 56.039 55.803 -0.044 0.000 0.877 295 Q CB -2.087 26.618 28.738 -0.055 0.000 1.250 295 Q HN 0.743 nan 8.270 nan 0.000 0.481 296 I N 1.162 121.722 120.570 -0.017 0.000 2.532 296 I HA 0.199 4.369 4.170 0.000 0.000 0.292 296 I C 1.022 177.100 176.117 -0.064 0.000 1.014 296 I CA -0.686 60.614 61.300 -0.000 0.000 1.340 296 I CB 0.601 38.676 38.000 0.124 0.000 1.422 296 I HN 0.165 nan 8.210 nan 0.000 0.528 297 R N 4.885 125.347 120.500 -0.064 0.000 2.641 297 R HA 0.101 4.441 4.340 0.000 0.000 0.269 297 R C 0.231 176.481 176.300 -0.083 0.000 1.074 297 R CA -0.601 55.450 56.100 -0.082 0.000 1.133 297 R CB 0.410 30.665 30.300 -0.074 0.000 1.029 297 R HN 0.603 nan 8.270 nan 0.000 0.488 298 D N 1.656 121.997 120.400 -0.097 0.000 2.133 298 D HA -0.221 4.419 4.640 0.000 0.000 0.195 298 D C 1.454 177.681 176.300 -0.122 0.000 0.997 298 D CA 2.283 56.228 54.000 -0.091 0.000 0.840 298 D CB 0.089 40.839 40.800 -0.082 0.000 0.947 298 D HN 0.804 nan 8.370 nan 0.000 0.452 299 E N 0.266 120.396 120.200 -0.116 0.000 2.516 299 E HA -0.088 4.263 4.350 0.000 0.000 0.199 299 E C 1.420 177.903 176.600 -0.195 0.000 1.069 299 E CA 0.460 56.778 56.400 -0.136 0.000 0.876 299 E CB 0.131 29.803 29.700 -0.046 0.000 0.843 299 E HN -0.027 nan 8.360 nan 0.000 0.530 300 R N -0.334 120.051 120.500 -0.191 0.000 2.472 300 R HA 0.304 4.644 4.340 0.000 0.000 0.279 300 R C -1.201 175.043 176.300 -0.094 0.000 0.953 300 R CA -0.151 55.880 56.100 -0.115 0.000 1.088 300 R CB 0.342 30.530 30.300 -0.186 0.000 1.197 300 R HN 0.113 nan 8.270 nan 0.000 0.536 301 F N 0.383 120.002 119.950 -0.552 0.000 2.467 301 F HA 0.513 5.040 4.527 0.000 0.000 0.336 301 F C -1.178 174.244 175.800 -0.630 0.000 1.123 301 F CA -1.407 56.376 58.000 -0.362 0.000 0.964 301 F CB 0.837 39.722 39.000 -0.192 0.000 1.136 301 F HN -0.206 nan 8.300 nan 0.000 0.447 302 F N 4.023 123.728 119.950 -0.408 0.000 2.551 302 F HA 0.551 5.078 4.527 0.000 0.000 0.316 302 F C -0.389 175.178 175.800 -0.388 0.000 1.089 302 F CA -0.999 56.838 58.000 -0.272 0.000 0.915 302 F CB 2.142 41.051 39.000 -0.150 0.000 1.186 302 F HN 0.215 nan 8.300 nan 0.000 0.456 303 K N 1.103 121.489 120.400 -0.024 0.000 2.920 303 K HA 0.165 4.485 4.320 0.000 0.000 0.175 303 K C 0.057 176.662 176.600 0.009 0.000 1.099 303 K CA -0.110 56.148 56.287 -0.049 0.000 0.939 303 K CB 1.057 33.546 32.500 -0.018 0.000 1.148 303 K HN 0.783 nan 8.250 nan 0.000 0.613 304 T N -2.549 112.012 114.554 0.013 0.000 3.380 304 T HA 0.028 4.378 4.350 0.000 0.000 0.250 304 T C 0.537 175.240 174.700 0.004 0.000 1.082 304 T CA -0.280 61.828 62.100 0.015 0.000 0.968 304 T CB -0.590 68.277 68.868 -0.000 0.000 1.027 304 T HN 0.084 nan 8.240 nan 0.000 0.575 305 N N 2.943 121.641 118.700 -0.003 0.000 2.598 305 N HA 0.090 4.830 4.740 0.000 0.000 0.300 305 N C 1.272 176.789 175.510 0.011 0.000 1.224 305 N CA -0.010 53.040 53.050 -0.001 0.000 1.125 305 N CB -0.557 37.924 38.487 -0.009 0.000 1.468 305 N HN 0.568 nan 8.380 nan 0.000 0.504 306 N N 0.447 119.113 118.700 -0.057 0.000 2.049 306 N HA -0.232 4.508 4.740 0.000 0.000 0.198 306 N C 0.094 175.594 175.510 -0.017 0.000 1.030 306 N CA 1.376 54.401 53.050 -0.042 0.000 0.870 306 N CB 0.156 38.614 38.487 -0.049 0.000 1.045 306 N HN 0.529 nan 8.380 nan 0.000 0.434 307 S N -2.373 113.324 115.700 -0.006 0.000 2.703 307 S HA 0.068 4.538 4.470 0.000 0.000 0.273 307 S C 0.305 174.895 174.600 -0.016 0.000 1.178 307 S CA -0.671 57.538 58.200 0.015 0.000 0.838 307 S CB 1.022 64.275 63.200 0.089 0.000 1.178 307 S HN 0.358 nan 8.310 nan 0.000 0.494 308 Q N -0.297 119.462 119.800 -0.068 0.000 2.364 308 Q HA -0.039 4.302 4.340 0.000 0.000 0.207 308 Q C 0.541 176.372 176.000 -0.282 0.000 0.970 308 Q CA 1.389 57.066 55.803 -0.210 0.000 0.888 308 Q CB -0.808 27.729 28.738 -0.334 0.000 0.951 308 Q HN 0.795 nan 8.270 nan 0.000 0.469 309 Y N 1.384 121.658 120.300 -0.045 0.000 2.490 309 Y HA 0.049 4.599 4.550 0.000 0.000 0.281 309 Y C 1.180 177.050 175.900 -0.049 0.000 1.174 309 Y CA -0.067 58.004 58.100 -0.048 0.000 1.295 309 Y CB 0.243 38.664 38.460 -0.066 0.000 1.062 309 Y HN 0.104 nan 8.280 nan 0.000 0.522 310 D N 0.614 121.047 120.400 0.056 0.000 2.126 310 D HA -0.249 4.391 4.640 0.000 0.000 0.190 310 D C 2.239 178.548 176.300 0.016 0.000 1.001 310 D CA 1.248 55.259 54.000 0.018 0.000 0.841 310 D CB -0.330 40.462 40.800 -0.013 0.000 0.949 310 D HN 0.329 nan 8.370 nan 0.000 0.446 311 L N 0.369 121.595 121.223 0.006 0.000 1.970 311 L HA -0.168 4.172 4.340 0.000 0.000 0.212 311 L C 2.491 179.376 176.870 0.025 0.000 1.071 311 L CA 1.258 56.102 54.840 0.007 0.000 0.751 311 L CB -0.422 41.634 42.059 -0.005 0.000 0.889 311 L HN -0.040 nan 8.230 nan 0.000 0.432 312 V N 0.367 120.313 119.914 0.055 0.000 2.490 312 V HA -0.302 3.818 4.120 0.000 0.000 0.250 312 V C 2.224 178.350 176.094 0.053 0.000 1.061 312 V CA 2.335 64.691 62.300 0.093 0.000 1.064 312 V CB -0.500 31.416 31.823 0.155 0.000 0.670 312 V HN 0.637 nan 8.190 nan 0.000 0.461 313 N N 0.552 119.276 118.700 0.040 0.000 2.142 313 N HA -0.054 4.686 4.740 0.000 0.000 0.186 313 N C 1.841 177.352 175.510 0.002 0.000 1.023 313 N CA 1.886 54.937 53.050 0.001 0.000 0.852 313 N CB -0.700 37.786 38.487 -0.003 0.000 0.998 313 N HN 0.454 nan 8.380 nan 0.000 0.424 314 G N 0.196 108.994 108.800 -0.003 0.000 2.422 314 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 314 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 314 G C 1.515 176.339 174.900 -0.127 0.000 1.146 314 G CA 0.817 45.909 45.100 -0.013 0.000 0.769 314 G HN 0.316 nan 8.290 nan 0.000 0.547 315 M N -0.931 118.602 119.600 -0.111 0.000 2.117 315 M HA -0.013 4.467 4.480 0.000 0.000 0.262 315 M C 2.338 178.332 176.300 -0.509 0.000 1.065 315 M CA 1.292 56.509 55.300 -0.139 0.000 1.114 315 M CB -0.374 32.276 32.600 0.083 0.000 1.361 315 M HN 0.331 nan 8.290 nan 0.000 0.408 316 Y N 1.320 121.098 120.300 -0.869 0.000 2.145 316 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 316 Y C 1.867 177.323 175.900 -0.740 0.000 1.145 316 Y CA 1.675 58.932 58.100 -1.405 0.000 1.148 316 Y CB -0.369 37.639 38.460 -0.753 0.000 0.981 316 Y HN 0.078 nan 8.280 nan 0.000 0.507 317 L N -0.359 120.624 121.223 -0.399 0.000 2.079 317 L HA -0.244 4.096 4.340 0.000 0.000 0.210 317 L C 2.386 179.034 176.870 -0.371 0.000 1.081 317 L CA 1.483 56.157 54.840 -0.277 0.000 0.752 317 L CB -0.585 41.514 42.059 0.066 0.000 0.896 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 I N -0.484 119.750 120.570 -0.560 0.000 2.286 318 I HA -0.126 4.044 4.170 0.000 0.000 0.245 318 I C 2.042 177.976 176.117 -0.305 0.000 1.104 318 I CA 1.543 62.471 61.300 -0.620 0.000 1.397 318 I CB -0.424 37.207 38.000 -0.615 0.000 1.072 318 I HN 0.269 nan 8.210 nan 0.000 0.417 319 G N -0.351 108.321 108.800 -0.213 0.000 3.441 319 G HA2 0.071 4.031 3.960 0.000 0.000 0.263 319 G HA3 0.071 4.031 3.960 0.000 0.000 0.263 319 G C 0.369 175.370 174.900 0.169 0.000 1.014 319 G CA -0.392 44.733 45.100 0.041 0.000 0.833 319 G HN 0.297 nan 8.290 nan 0.000 0.514 320 N N 0.000 118.575 118.700 -0.208 0.000 1.763 320 N HA 0.000 4.740 4.740 0.000 0.000 0.220 320 N CA 0.000 52.900 53.050 -0.250 0.000 0.885 320 N CB 0.000 37.948 38.487 -0.898 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667