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 3iky_1_H 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 5.384 126.613 121.223 0.010 0.000 2.305 2 L HA 0.882 5.221 4.340 -0.001 0.000 0.284 2 L C -1.442 175.372 176.870 -0.094 0.000 1.013 2 L CA -0.836 53.943 54.840 -0.101 0.000 0.819 2 L CB 1.433 43.439 42.059 -0.089 0.000 1.227 2 L HN 0.689 nan 8.230 nan 0.000 0.417 3 V N 4.653 124.427 119.914 -0.234 0.000 2.495 3 V HA 0.408 4.527 4.120 -0.001 0.000 0.298 3 V C -0.489 175.428 176.094 -0.294 0.000 1.031 3 V CA -0.541 61.692 62.300 -0.111 0.000 0.871 3 V CB 1.712 33.453 31.823 -0.136 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 0.126 0.000 2.408 4 F HA 0.637 5.164 4.527 -0.001 0.000 0.344 4 F C 0.252 176.087 175.800 0.059 0.000 1.112 4 F CA -0.438 57.611 58.000 0.082 0.000 1.096 4 F CB 1.149 40.234 39.000 0.141 0.000 1.129 4 F HN 0.232 nan 8.300 nan 0.000 0.486 5 I N 2.722 123.356 120.570 0.107 0.000 2.447 5 I HA 0.190 4.359 4.170 -0.001 0.000 0.287 5 I C -0.970 175.180 176.117 0.054 0.000 1.023 5 I CA -0.713 60.618 61.300 0.052 0.000 1.083 5 I CB 1.832 39.790 38.000 -0.070 0.000 1.245 5 I HN 0.404 nan 8.210 nan 0.000 0.434 6 D N 6.646 127.088 120.400 0.071 0.000 2.518 6 D HA 0.098 4.737 4.640 -0.001 0.000 0.230 6 D C -0.565 175.764 176.300 0.048 0.000 1.138 6 D CA -0.457 53.572 54.000 0.049 0.000 0.964 6 D CB 0.465 41.286 40.800 0.036 0.000 1.011 6 D HN 0.388 nan 8.370 nan 0.000 0.517 7 D N 1.897 122.338 120.400 0.069 0.000 2.522 7 D HA 0.314 4.953 4.640 -0.001 0.000 0.218 7 D C 0.828 177.208 176.300 0.134 0.000 1.149 7 D CA -0.712 53.367 54.000 0.133 0.000 0.981 7 D CB 0.523 41.438 40.800 0.191 0.000 1.041 7 D HN 0.279 nan 8.370 nan 0.000 0.518 8 G N 0.195 109.025 108.800 0.051 0.000 2.510 8 G HA2 0.291 4.250 3.960 -0.001 0.000 0.280 8 G HA3 0.291 4.250 3.960 -0.001 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 -0.005 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 -0.139 0.000 2.561 9 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 9 S C 1.615 176.029 174.600 -0.310 0.000 0.977 9 S CA 1.479 59.527 58.200 -0.253 0.000 0.926 9 S CB -0.090 63.016 63.200 -0.157 0.000 0.769 9 S HN 0.918 nan 8.310 nan 0.000 0.533 10 T N -1.435 112.985 114.554 -0.223 0.000 2.986 10 T HA 0.302 4.651 4.350 -0.001 0.000 0.264 10 T C 0.094 174.706 174.700 -0.147 0.000 0.964 10 T CA -0.040 61.946 62.100 -0.191 0.000 0.895 10 T CB -0.393 68.394 68.868 -0.133 0.000 1.163 10 T HN 0.724 nan 8.240 nan 0.000 0.517 11 N N -0.213 118.414 118.700 -0.122 0.000 3.465 11 N HA 0.352 5.092 4.740 -0.001 0.000 0.244 11 N C -2.306 173.199 175.510 -0.009 0.000 1.454 11 N CA -0.922 52.097 53.050 -0.051 0.000 0.865 11 N CB 0.454 38.907 38.487 -0.057 0.000 1.439 11 N HN -0.025 nan 8.380 nan 0.000 0.480 12 I N 0.616 121.201 120.570 0.025 0.000 2.389 12 I HA 0.379 4.548 4.170 -0.001 0.000 0.288 12 I C -0.511 175.610 176.117 0.007 0.000 0.999 12 I CA -0.241 61.086 61.300 0.045 0.000 1.129 12 I CB 1.502 39.559 38.000 0.095 0.000 1.288 12 I HN 0.393 nan 8.210 nan 0.000 0.444 13 K N 6.826 127.240 120.400 0.023 0.000 2.292 13 K HA 0.763 5.082 4.320 -0.001 0.000 0.257 13 K C -1.186 175.510 176.600 0.161 0.000 0.940 13 K CA -0.647 55.677 56.287 0.061 0.000 0.811 13 K CB 2.129 34.615 32.500 -0.024 0.000 1.120 13 K HN 0.416 nan 8.250 nan 0.000 0.428 14 L N 1.858 123.241 121.223 0.267 0.000 2.333 14 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 14 L C -0.577 176.516 176.870 0.371 0.000 1.010 14 L CA -0.941 54.102 54.840 0.339 0.000 0.818 14 L CB 1.988 44.297 42.059 0.418 0.000 1.306 14 L HN 0.610 nan 8.230 nan 0.000 0.430 15 Q N 1.506 121.539 119.800 0.389 0.000 2.320 15 Q HA 0.505 4.844 4.340 -0.001 0.000 0.272 15 Q C -2.130 174.100 176.000 0.383 0.000 1.023 15 Q CA -0.680 55.213 55.803 0.149 0.000 0.855 15 Q CB 2.624 31.345 28.738 -0.029 0.000 1.367 15 Q HN 0.586 nan 8.270 nan 0.000 0.406 16 W N 1.441 122.735 121.300 -0.009 0.000 3.005 16 W HA 0.480 5.139 4.660 -0.001 0.000 0.343 16 W C -2.097 174.423 176.519 0.000 0.000 1.243 16 W CA -0.786 56.619 57.345 0.100 0.000 1.186 16 W CB 0.984 30.498 29.460 0.090 0.000 1.453 16 W HN 0.615 nan 8.180 nan 0.000 0.575 17 Q N 2.030 122.010 119.800 0.301 0.000 2.322 17 Q HA 0.275 4.614 4.340 -0.001 0.000 0.265 17 Q C -0.090 176.076 176.000 0.278 0.000 0.985 17 Q CA -0.505 55.395 55.803 0.161 0.000 0.849 17 Q CB 1.604 30.517 28.738 0.292 0.000 1.274 17 Q HN 0.414 nan 8.270 nan 0.000 0.449 18 E N 1.331 121.630 120.200 0.165 0.000 2.397 18 E HA 0.058 4.407 4.350 -0.001 0.000 0.254 18 E C 0.765 177.448 176.600 0.138 0.000 1.231 18 E CA 0.079 56.603 56.400 0.206 0.000 0.954 18 E CB 0.924 30.709 29.700 0.143 0.000 1.024 18 E HN 0.753 nan 8.360 nan 0.000 0.481 19 S N 1.423 117.194 115.700 0.118 0.000 2.380 19 S HA -0.244 4.225 4.470 -0.001 0.000 0.229 19 S C 1.313 175.951 174.600 0.064 0.000 1.050 19 S CA 2.066 60.316 58.200 0.082 0.000 1.100 19 S CB -0.434 62.805 63.200 0.064 0.000 0.984 19 S HN 0.627 nan 8.310 nan 0.000 0.434 20 D N 0.601 121.032 120.400 0.052 0.000 2.087 20 D HA -0.011 4.628 4.640 -0.001 0.000 0.218 20 D C 1.536 177.860 176.300 0.041 0.000 0.982 20 D CA 1.660 55.682 54.000 0.037 0.000 0.900 20 D CB -0.687 40.128 40.800 0.025 0.000 1.072 20 D HN 0.552 nan 8.370 nan 0.000 0.459 21 G N -0.771 108.048 108.800 0.032 0.000 3.988 21 G HA2 0.051 4.010 3.960 -0.001 0.000 0.195 21 G HA3 0.051 4.010 3.960 -0.001 0.000 0.195 21 G C 0.133 175.036 174.900 0.005 0.000 1.060 21 G CA 0.360 45.480 45.100 0.034 0.000 0.847 21 G HN 0.583 nan 8.290 nan 0.000 0.515 22 T N 0.599 115.140 114.554 -0.022 0.000 2.928 22 T HA 0.533 4.882 4.350 -0.001 0.000 0.305 22 T C 0.332 174.935 174.700 -0.161 0.000 1.035 22 T CA 0.049 62.100 62.100 -0.081 0.000 1.145 22 T CB 1.628 70.449 68.868 -0.079 0.000 0.963 22 T HN 0.129 nan 8.240 nan 0.000 0.545 23 I N 2.880 123.304 120.570 -0.243 0.000 2.315 23 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 23 I C 0.641 176.429 176.117 -0.549 0.000 1.006 23 I CA -0.663 60.382 61.300 -0.425 0.000 1.265 23 I CB 0.972 38.705 38.000 -0.446 0.000 1.387 23 I HN 0.549 nan 8.210 nan 0.000 0.475 24 K N 6.094 125.971 120.400 -0.871 0.000 2.208 24 K HA 0.627 4.946 4.320 -0.001 0.000 0.247 24 K C -0.922 175.012 176.600 -1.110 0.000 0.953 24 K CA -0.848 54.834 56.287 -1.008 0.000 0.837 24 K CB 2.202 33.983 32.500 -1.199 0.000 1.131 24 K HN 0.507 nan 8.250 nan 0.000 0.431 25 Q N 0.685 120.054 119.800 -0.718 0.000 2.433 25 Q HA 0.404 4.743 4.340 -0.001 0.000 0.279 25 Q C -1.486 174.498 176.000 -0.026 0.000 1.105 25 Q CA -0.972 54.568 55.803 -0.439 0.000 0.815 25 Q CB 2.385 30.661 28.738 -0.770 0.000 1.403 25 Q HN 0.517 nan 8.270 nan 0.000 0.435 26 H N 0.270 119.434 119.070 0.157 0.000 3.079 26 H HA 0.595 5.150 4.556 -0.001 0.000 0.356 26 H C -2.120 173.374 175.328 0.278 0.000 1.221 26 H CA -0.537 55.661 56.048 0.250 0.000 1.185 26 H CB 1.221 31.186 29.762 0.339 0.000 1.882 26 H HN 0.646 nan 8.280 nan 0.000 0.543 27 I N 3.293 123.655 120.570 -0.347 0.000 2.545 27 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 27 I C -1.254 174.563 176.117 -0.499 0.000 1.040 27 I CA -0.266 60.862 61.300 -0.286 0.000 1.068 27 I CB 1.508 39.440 38.000 -0.113 0.000 1.251 27 I HN 0.550 nan 8.210 nan 0.000 0.424 28 S N 7.690 123.235 115.700 -0.260 0.000 2.569 28 S HA 0.690 5.159 4.470 -0.001 0.000 0.280 28 S C -2.814 171.802 174.600 0.027 0.000 1.111 28 S CA -1.380 56.752 58.200 -0.114 0.000 0.887 28 S CB 2.135 65.324 63.200 -0.019 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 -0.625 176.825 177.300 0.251 0.000 1.256 29 P CA -0.246 62.932 63.100 0.130 0.000 0.795 29 P CB 0.363 32.160 31.700 0.162 0.000 1.038 30 N N -1.913 116.899 118.700 0.186 0.000 2.204 30 N HA -0.012 4.727 4.740 -0.001 0.000 0.219 30 N C -0.372 175.350 175.510 0.354 0.000 1.151 30 N CA -0.322 52.926 53.050 0.331 0.000 0.867 30 N CB -0.565 37.899 38.487 -0.038 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 5.001 4.470 -0.001 0.000 0.304 31 S C -0.794 173.481 174.600 -0.542 0.000 1.098 31 S CA -0.650 57.450 58.200 -0.167 0.000 1.068 31 S CB -0.824 62.209 63.200 -0.277 0.000 1.032 31 S HN 0.140 nan 8.310 nan 0.000 0.511 32 F N 1.540 121.529 119.950 0.065 0.000 2.576 32 F HA 0.610 5.136 4.527 -0.001 0.000 0.313 32 F C 0.122 175.996 175.800 0.124 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 0.123 0.000 1.232 32 F HN 0.549 nan 8.300 nan 0.000 0.459 33 K N 0.352 120.923 120.400 0.286 0.000 2.340 33 K HA 0.625 4.944 4.320 -0.001 0.000 0.244 33 K C -0.611 176.165 176.600 0.293 0.000 0.973 33 K CA -1.137 55.288 56.287 0.230 0.000 0.828 33 K CB 2.343 34.906 32.500 0.105 0.000 1.226 33 K HN 0.640 nan 8.250 nan 0.000 0.437 34 R N 1.731 122.352 120.500 0.202 0.000 4.496 34 R HA 0.025 4.365 4.340 -0.001 0.000 0.211 34 R C -1.016 175.276 176.300 -0.014 0.000 1.738 34 R CA 0.174 56.292 56.100 0.028 0.000 1.528 34 R CB -0.249 30.060 30.300 0.015 0.000 1.414 34 R HN 0.894 nan 8.270 nan 0.000 0.812 35 E N -0.392 119.841 120.200 0.055 0.000 2.417 35 E HA 0.036 4.385 4.350 -0.001 0.000 0.280 35 E C -1.514 175.202 176.600 0.192 0.000 1.112 35 E CA -1.026 55.437 56.400 0.104 0.000 0.863 35 E CB 0.266 30.022 29.700 0.093 0.000 1.346 35 E HN 0.137 nan 8.360 nan 0.000 0.443 36 W N 1.540 122.846 121.300 0.009 0.000 2.311 36 W HA 0.572 5.231 4.660 -0.001 0.000 0.310 36 W C -0.776 175.752 176.519 0.016 0.000 1.274 36 W CA -0.070 57.287 57.345 0.020 0.000 1.215 36 W CB 1.391 30.846 29.460 -0.008 0.000 1.227 36 W HN 0.652 nan 8.180 nan 0.000 0.523 37 A N 5.851 128.611 122.820 -0.099 0.000 2.289 37 A HA 0.412 4.732 4.320 -0.001 0.000 0.298 37 A C -0.888 176.676 177.584 -0.033 0.000 1.208 37 A CA -0.477 51.535 52.037 -0.042 0.000 0.845 37 A CB 1.203 20.165 19.000 -0.063 0.000 1.125 37 A HN 0.517 nan 8.150 nan 0.000 0.517 38 V N 2.740 122.675 119.914 0.034 0.000 2.644 38 V HA 0.726 4.845 4.120 -0.001 0.000 0.295 38 V C 0.232 176.255 176.094 -0.118 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 1.068 nan 8.190 nan 0.000 0.472 39 S N 4.177 119.774 115.700 -0.171 0.000 2.547 39 S HA 0.558 5.027 4.470 -0.001 0.000 0.281 39 S C -0.378 174.088 174.600 -0.224 0.000 1.118 39 S CA -0.525 57.592 58.200 -0.138 0.000 0.947 39 S CB 1.277 64.449 63.200 -0.047 0.000 1.053 39 S HN 0.590 nan 8.310 nan 0.000 0.482 40 F N 2.897 122.870 119.950 0.038 0.000 2.731 40 F HA 0.333 4.860 4.527 -0.001 0.000 0.304 40 F C 1.942 177.757 175.800 0.025 0.000 1.133 40 F CA 0.550 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 0.119 0.000 2.175 41 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 41 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 41 G C 1.077 176.025 174.900 0.079 0.000 0.982 41 G CA 0.558 45.705 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 4.678 4.640 -0.001 0.000 0.205 42 D C 1.144 177.488 176.300 0.072 0.000 0.964 42 D CA 1.444 55.500 54.000 0.093 0.000 0.847 42 D CB -0.025 40.845 40.800 0.117 0.000 0.988 42 D HN 0.722 nan 8.370 nan 0.000 0.480 43 K N 0.104 120.548 120.400 0.073 0.000 2.350 43 K HA 0.489 4.809 4.320 -0.001 0.000 0.241 43 K C -0.708 175.918 176.600 0.043 0.000 0.994 43 K CA -1.019 55.308 56.287 0.067 0.000 0.839 43 K CB 2.135 34.685 32.500 0.084 0.000 1.244 43 K HN -0.312 nan 8.250 nan 0.000 0.443 44 K N 1.141 121.576 120.400 0.058 0.000 2.298 44 K HA 0.269 4.588 4.320 -0.001 0.000 0.280 44 K C -0.248 176.383 176.600 0.051 0.000 1.032 44 K CA -0.774 55.516 56.287 0.005 0.000 0.958 44 K CB 1.236 33.763 32.500 0.046 0.000 0.978 44 K HN 0.544 nan 8.250 nan 0.000 0.472 45 V N -0.574 119.272 119.914 -0.114 0.000 2.925 45 V HA 0.604 4.723 4.120 -0.001 0.000 0.311 45 V C -1.323 174.625 176.094 -0.244 0.000 1.104 45 V CA -1.148 61.146 62.300 -0.010 0.000 0.954 45 V CB 1.283 33.065 31.823 -0.069 0.000 1.022 45 V HN 0.536 nan 8.190 nan 0.000 0.427 46 F N 1.782 121.725 119.950 -0.011 0.000 2.434 46 F HA 0.567 5.094 4.527 -0.001 0.000 0.355 46 F C 0.203 175.797 175.800 -0.344 0.000 1.115 46 F CA -0.587 57.319 58.000 -0.157 0.000 1.010 46 F CB 1.346 40.444 39.000 0.163 0.000 1.234 46 F HN 0.587 nan 8.300 nan 0.000 0.439 47 N N 3.202 121.593 118.700 -0.514 0.000 2.444 47 N HA 0.423 5.162 4.740 -0.001 0.000 0.262 47 N C -1.366 173.844 175.510 -0.500 0.000 0.974 47 N CA -0.568 52.077 53.050 -0.675 0.000 0.933 47 N CB 1.172 38.714 38.487 -1.574 0.000 1.137 47 N HN 0.398 nan 8.380 nan 0.000 0.498 48 Y N 0.356 120.663 120.300 0.012 0.000 2.528 48 Y HA 0.547 5.096 4.550 -0.001 0.000 0.335 48 Y C 0.391 176.404 175.900 0.188 0.000 1.093 48 Y CA -0.750 57.423 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 2.851 117.616 114.554 0.352 0.000 2.881 49 T HA 0.316 4.665 4.350 -0.001 0.000 0.291 49 T C -0.263 174.564 174.700 0.210 0.000 0.990 49 T CA -0.427 61.836 62.100 0.272 0.000 0.976 49 T CB 1.524 70.520 68.868 0.213 0.000 0.970 49 T HN 0.525 nan 8.240 nan 0.000 0.438 50 L N 4.205 125.556 121.223 0.215 0.000 3.076 50 L HA 0.518 4.858 4.340 -0.001 0.000 0.173 50 L C 1.504 178.419 176.870 0.075 0.000 1.343 50 L CA 1.112 56.017 54.840 0.108 0.000 0.894 50 L CB -0.370 41.728 42.059 0.064 0.000 1.372 50 L HN 0.471 nan 8.230 nan 0.000 0.565 51 N N -0.990 117.764 118.700 0.091 0.000 2.258 51 N HA 0.203 4.942 4.740 -0.001 0.000 0.183 51 N C 1.108 176.651 175.510 0.055 0.000 1.029 51 N CA 1.206 54.287 53.050 0.052 0.000 0.857 51 N CB 0.076 38.588 38.487 0.040 0.000 1.008 51 N HN 0.526 nan 8.380 nan 0.000 0.433 52 G N -0.771 108.072 108.800 0.072 0.000 2.647 52 G HA2 0.031 3.990 3.960 -0.001 0.000 0.212 52 G HA3 0.031 3.990 3.960 -0.001 0.000 0.212 52 G C -0.136 174.794 174.900 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 1.298 121.522 120.200 0.040 0.000 2.442 53 E HA 0.270 4.619 4.350 -0.001 0.000 0.260 53 E C -0.041 176.514 176.600 -0.075 0.000 1.148 53 E CA 0.480 56.837 56.400 -0.072 0.000 0.976 53 E CB 0.597 30.188 29.700 -0.181 0.000 0.967 53 E HN 0.475 nan 8.360 nan 0.000 0.454 54 Q N 0.200 119.874 119.800 -0.209 0.000 2.297 54 Q HA 0.590 4.929 4.340 -0.001 0.000 0.269 54 Q C -1.054 174.739 176.000 -0.346 0.000 1.051 54 Q CA -0.623 55.171 55.803 -0.016 0.000 0.869 54 Q CB 1.508 30.381 28.738 0.225 0.000 1.346 54 Q HN 0.393 nan 8.270 nan 0.000 0.457 55 Y N -0.907 119.530 120.300 0.228 0.000 2.609 55 Y HA 0.479 5.028 4.550 -0.001 0.000 0.336 55 Y C -0.635 175.446 175.900 0.301 0.000 1.129 55 Y CA -0.831 57.411 58.100 0.236 0.000 1.040 55 Y CB 2.326 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 0.581 116.577 115.700 0.494 0.000 2.588 56 S HA 0.647 5.116 4.470 -0.001 0.000 0.275 56 S C -1.452 173.425 174.600 0.463 0.000 1.130 56 S CA -0.851 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 2.281 122.370 119.950 0.231 0.000 2.538 57 F HA 0.474 5.000 4.527 -0.001 0.000 0.371 57 F C 0.091 175.760 175.800 -0.218 0.000 1.087 57 F CA -0.337 57.485 58.000 -0.297 0.000 1.250 57 F CB 0.559 39.355 39.000 -0.340 0.000 1.110 57 F HN 0.757 nan 8.300 nan 0.000 0.570 58 D N 8.496 128.313 120.400 -0.971 0.000 2.432 58 D HA 0.289 4.928 4.640 -0.001 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 41.206 40.800 -0.344 0.000 1.052 58 D HN 0.215 nan 8.370 nan 0.000 0.508 59 P HA 0.127 nan 4.420 nan 0.000 0.267 59 P C -0.130 176.957 177.300 -0.355 0.000 1.209 59 P CA -0.101 62.533 63.100 -0.778 0.000 0.763 59 P CB 0.648 32.103 31.700 -0.408 0.000 0.816 60 I N -0.950 119.471 120.570 -0.249 0.000 3.145 60 I HA 0.519 4.688 4.170 -0.001 0.000 0.313 60 I C 0.027 176.099 176.117 -0.074 0.000 1.122 60 I CA -1.466 59.750 61.300 -0.140 0.000 0.987 60 I CB 1.953 39.873 38.000 -0.134 0.000 1.236 60 I HN 0.136 nan 8.210 nan 0.000 0.453 61 S N 1.954 117.626 115.700 -0.047 0.000 2.563 61 S HA 0.169 4.638 4.470 -0.001 0.000 0.294 61 S C -1.664 172.928 174.600 -0.015 0.000 1.279 61 S CA -0.533 57.655 58.200 -0.020 0.000 1.069 61 S CB 0.160 63.352 63.200 -0.013 0.000 0.828 61 S HN 0.563 nan 8.310 nan 0.000 0.497 62 P HA 0.043 nan 4.420 nan 0.000 0.244 62 P C 0.389 177.698 177.300 0.014 0.000 1.211 62 P CA 0.469 63.578 63.100 0.013 0.000 0.760 62 P CB 0.112 31.832 31.700 0.034 0.000 0.961 63 D N -0.990 119.414 120.400 0.006 0.000 2.417 63 D HA 0.114 4.754 4.640 -0.001 0.000 0.207 63 D C 0.824 177.107 176.300 -0.028 0.000 1.075 63 D CA 0.143 54.143 54.000 -0.000 0.000 0.851 63 D CB 0.489 41.299 40.800 0.018 0.000 0.976 63 D HN 0.004 nan 8.370 nan 0.000 0.505 64 A N 0.988 123.788 122.820 -0.033 0.000 2.713 64 A HA 0.361 4.680 4.320 -0.001 0.000 0.296 64 A C 0.263 177.813 177.584 -0.055 0.000 1.255 64 A CA -0.297 51.714 52.037 -0.044 0.000 0.955 64 A CB 0.154 19.130 19.000 -0.040 0.000 1.149 64 A HN -0.013 nan 8.150 nan 0.000 0.538 65 V N 1.093 120.972 119.914 -0.059 0.000 2.540 65 V HA 0.035 4.155 4.120 -0.001 0.000 0.297 65 V C 0.392 176.436 176.094 -0.084 0.000 1.024 65 V CA 0.319 62.576 62.300 -0.071 0.000 1.105 65 V CB 0.993 32.774 31.823 -0.070 0.000 0.938 65 V HN 0.272 nan 8.190 nan 0.000 0.482 66 V N 4.778 124.634 119.914 -0.096 0.000 2.465 66 V HA 0.248 4.367 4.120 -0.001 0.000 0.279 66 V C 0.564 176.566 176.094 -0.153 0.000 1.045 66 V CA -0.389 61.849 62.300 -0.104 0.000 0.938 66 V CB 1.557 33.327 31.823 -0.088 0.000 0.986 66 V HN 0.952 nan 8.190 nan 0.000 0.467 67 T N 4.076 118.546 114.554 -0.140 0.000 2.817 67 T HA 0.385 4.734 4.350 -0.001 0.000 0.293 67 T C 0.479 175.059 174.700 -0.201 0.000 0.964 67 T CA -0.279 61.718 62.100 -0.170 0.000 1.085 67 T CB 0.761 69.559 68.868 -0.117 0.000 0.921 67 T HN 0.959 nan 8.240 nan 0.000 0.502 68 T N 1.123 115.488 114.554 -0.316 0.000 2.902 68 T HA 0.525 4.874 4.350 -0.001 0.000 0.280 68 T C 0.355 174.970 174.700 -0.141 0.000 0.992 68 T CA -1.147 60.752 62.100 -0.335 0.000 1.015 68 T CB 0.788 69.137 68.868 -0.864 0.000 1.044 68 T HN 0.614 nan 8.240 nan 0.000 0.520 69 N N 0.237 118.928 118.700 -0.015 0.000 2.538 69 N HA 0.346 5.085 4.740 -0.001 0.000 0.292 69 N C 0.993 176.573 175.510 0.116 0.000 1.262 69 N CA -0.995 52.086 53.050 0.051 0.000 0.976 69 N CB 0.099 38.629 38.487 0.071 0.000 1.161 69 N HN 0.559 nan 8.380 nan 0.000 0.598 70 I N -0.783 119.852 120.570 0.108 0.000 2.226 70 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 70 I C 2.282 178.502 176.117 0.172 0.000 1.100 70 I CA 1.632 63.007 61.300 0.125 0.000 1.374 70 I CB -0.644 37.435 38.000 0.131 0.000 1.057 70 I HN 0.747 nan 8.210 nan 0.000 0.413 71 A N -0.081 122.862 122.820 0.206 0.000 1.978 71 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 71 A C 2.077 179.786 177.584 0.208 0.000 1.170 71 A CA 1.384 53.569 52.037 0.247 0.000 0.636 71 A CB -1.218 17.886 19.000 0.174 0.000 0.810 71 A HN 0.675 nan 8.150 nan 0.000 0.448 72 W N 0.843 122.144 121.300 0.002 0.000 2.350 72 W HA -0.211 4.448 4.660 -0.002 0.000 0.289 72 W C 2.025 178.471 176.519 -0.121 0.000 1.215 72 W CA 1.900 59.218 57.345 -0.044 0.000 1.236 72 W CB 0.039 29.475 29.460 -0.040 0.000 1.130 72 W HN 0.364 nan 8.180 nan 0.000 0.541 73 Q N -0.983 118.815 119.800 -0.004 0.000 2.439 73 Q HA -0.175 4.164 4.340 -0.001 0.000 0.211 73 Q C 0.498 176.134 176.000 -0.606 0.000 0.978 73 Q CA 1.235 56.848 55.803 -0.316 0.000 0.897 73 Q CB -0.493 27.983 28.738 -0.437 0.000 0.956 73 Q HN 0.555 nan 8.270 nan 0.000 0.483 74 Y N -0.813 119.401 120.300 -0.142 0.000 2.612 74 Y HA 0.155 4.704 4.550 -0.002 0.000 0.250 74 Y C 1.062 176.802 175.900 -0.267 0.000 1.175 74 Y CA -0.564 57.428 58.100 -0.180 0.000 1.205 74 Y CB 0.366 38.768 38.460 -0.096 0.000 1.201 74 Y HN -0.066 nan 8.280 nan 0.000 0.532 75 S N -1.034 114.487 115.700 -0.298 0.000 2.681 75 S HA 0.158 4.627 4.470 -0.001 0.000 0.270 75 S C 0.653 174.958 174.600 -0.492 0.000 1.209 75 S CA -0.498 57.486 58.200 -0.360 0.000 0.988 75 S CB 1.173 64.111 63.200 -0.437 0.000 1.006 75 S HN 0.103 nan 8.310 nan 0.000 0.558 76 D N 0.420 120.567 120.400 -0.422 0.000 2.123 76 D HA -0.035 4.605 4.640 -0.001 0.000 0.200 76 D C 2.034 177.893 176.300 -0.735 0.000 0.976 76 D CA 0.796 54.501 54.000 -0.492 0.000 0.831 76 D CB -0.693 39.889 40.800 -0.363 0.000 0.974 76 D HN 0.333 nan 8.370 nan 0.000 0.469 77 V N 1.384 120.831 119.914 -0.778 0.000 2.469 77 V HA -0.260 3.859 4.120 -0.001 0.000 0.251 77 V C 2.149 177.695 176.094 -0.913 0.000 1.064 77 V CA 1.682 63.511 62.300 -0.786 0.000 1.066 77 V CB -0.774 30.816 31.823 -0.389 0.000 0.667 77 V HN 0.286 nan 8.190 nan 0.000 0.461 78 N N 0.192 118.155 118.700 -1.228 0.000 2.058 78 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 78 N C 1.818 176.919 175.510 -0.683 0.000 1.037 78 N CA 1.601 53.894 53.050 -1.263 0.000 0.848 78 N CB -0.039 37.746 38.487 -1.169 0.000 1.021 78 N HN 0.303 nan 8.380 nan 0.000 0.422 79 V N 0.759 120.252 119.914 -0.703 0.000 2.287 79 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 79 V C 2.367 178.263 176.094 -0.329 0.000 1.053 79 V CA 1.325 63.318 62.300 -0.512 0.000 1.027 79 V CB -0.448 31.069 31.823 -0.511 0.000 0.646 79 V HN 0.231 nan 8.190 nan 0.000 0.447 80 V N 0.319 119.898 119.914 -0.559 0.000 2.343 80 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 80 V C 2.699 178.295 176.094 -0.829 0.000 1.051 80 V CA 1.962 63.823 62.300 -0.732 0.000 1.036 80 V CB -1.152 30.105 31.823 -0.943 0.000 0.654 80 V HN 0.564 nan 8.190 nan 0.000 0.451 81 A N -0.358 121.947 122.820 -0.859 0.000 1.933 81 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 81 A C 2.390 179.897 177.584 -0.128 0.000 1.175 81 A CA 1.999 53.696 52.037 -0.567 0.000 0.628 81 A CB -0.565 18.382 19.000 -0.089 0.000 0.814 81 A HN 0.341 nan 8.150 nan 0.000 0.444 82 V N -0.594 119.243 119.914 -0.128 0.000 2.323 82 V HA -0.212 3.908 4.120 -0.001 0.000 0.244 82 V C 2.429 178.423 176.094 -0.166 0.000 1.041 82 V CA 1.923 64.171 62.300 -0.086 0.000 1.025 82 V CB -0.988 30.830 31.823 -0.008 0.000 0.656 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 H N -0.894 118.089 119.070 -0.145 0.000 2.387 83 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 83 H C 2.352 177.632 175.328 -0.079 0.000 1.099 83 H CA 1.960 57.930 56.048 -0.129 0.000 1.315 83 H CB -0.277 29.412 29.762 -0.121 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 -0.067 0.000 2.389 84 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 84 H C 2.095 177.414 175.328 -0.016 0.000 1.081 84 H CA 1.162 57.225 56.048 0.025 0.000 1.345 84 H CB 0.244 30.069 29.762 0.105 0.000 1.393 84 H HN 0.343 nan 8.280 nan 0.000 0.520 85 A N 1.223 124.070 122.820 0.046 0.000 1.902 85 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 85 A C 2.804 180.342 177.584 -0.076 0.000 1.181 85 A CA 1.090 53.160 52.037 0.055 0.000 0.623 85 A CB -0.834 18.213 19.000 0.080 0.000 0.818 85 A HN 0.400 nan 8.150 nan 0.000 0.443 86 L N -0.658 120.391 121.223 -0.290 0.000 2.042 86 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 86 L C 2.500 179.099 176.870 -0.453 0.000 1.076 86 L CA 1.183 55.609 54.840 -0.689 0.000 0.749 86 L CB -0.583 40.680 42.059 -1.327 0.000 0.893 86 L HN 0.363 nan 8.230 nan 0.000 0.432 87 L N -0.550 120.589 121.223 -0.140 0.000 2.191 87 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 87 L C 2.357 179.223 176.870 -0.008 0.000 1.103 87 L CA 1.669 56.580 54.840 0.118 0.000 0.769 87 L CB -0.702 41.475 42.059 0.196 0.000 0.908 87 L HN 0.461 nan 8.230 nan 0.000 0.438 88 T N -5.345 109.115 114.554 -0.156 0.000 3.069 88 T HA 0.044 4.393 4.350 -0.001 0.000 0.252 88 T C 1.822 176.330 174.700 -0.319 0.000 1.053 88 T CA 0.375 62.389 62.100 -0.143 0.000 0.964 88 T CB 0.120 68.892 68.868 -0.160 0.000 1.005 88 T HN 0.319 nan 8.240 nan 0.000 0.532 89 S N 1.356 116.778 115.700 -0.464 0.000 2.383 89 S HA 0.305 4.774 4.470 -0.001 0.000 0.227 89 S C 2.144 176.550 174.600 -0.324 0.000 1.026 89 S CA 1.110 58.850 58.200 -0.768 0.000 0.981 89 S CB -0.834 62.055 63.200 -0.518 0.000 0.818 89 S HN 1.224 nan 8.310 nan 0.000 0.472 90 G N 0.525 109.228 108.800 -0.162 0.000 2.380 90 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.197 90 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.197 90 G C 0.003 174.898 174.900 -0.009 0.000 1.001 90 G CA -0.129 44.955 45.100 -0.026 0.000 0.668 90 G HN 0.475 nan 8.290 nan 0.000 0.483 91 L N 3.167 124.320 121.223 -0.118 0.000 2.483 91 L HA 0.321 4.660 4.340 -0.001 0.000 0.275 91 L C -1.118 175.786 176.870 0.057 0.000 1.220 91 L CA -1.155 53.620 54.840 -0.108 0.000 0.833 91 L CB 0.283 42.155 42.059 -0.312 0.000 1.102 91 L HN 0.124 nan 8.230 nan 0.000 0.490 92 P HA 0.129 nan 4.420 nan 0.000 0.284 92 P C -0.689 176.390 177.300 -0.368 0.000 1.253 92 P CA -0.428 62.606 63.100 -0.110 0.000 0.800 92 P CB 1.210 32.857 31.700 -0.088 0.000 0.961 93 V N 2.879 122.452 119.914 -0.568 0.000 2.617 93 V HA 0.265 4.384 4.120 -0.001 0.000 0.304 93 V C 1.112 176.762 176.094 -0.740 0.000 1.040 93 V CA 1.243 62.859 62.300 -1.140 0.000 1.149 93 V CB -0.219 31.234 31.823 -0.616 0.000 0.914 93 V HN 1.049 nan 8.190 nan 0.000 0.487 94 S N 2.882 118.099 115.700 -0.806 0.000 2.654 94 S HA 0.361 4.831 4.470 -0.001 0.000 0.267 94 S C -1.109 173.420 174.600 -0.117 0.000 1.151 94 S CA -1.129 56.888 58.200 -0.305 0.000 0.873 94 S CB 1.047 64.135 63.200 -0.187 0.000 1.181 94 S HN 0.586 nan 8.310 nan 0.000 0.489 95 E N 0.313 120.492 120.200 -0.035 0.000 2.331 95 E HA 0.570 4.919 4.350 -0.001 0.000 0.272 95 E C -0.503 176.125 176.600 0.048 0.000 1.036 95 E CA -0.610 55.805 56.400 0.026 0.000 0.864 95 E CB 1.529 31.233 29.700 0.006 0.000 1.035 95 E HN 0.773 nan 8.360 nan 0.000 0.408 96 V N -0.640 119.309 119.914 0.059 0.000 3.012 96 V HA 0.449 4.568 4.120 -0.001 0.000 0.307 96 V C -1.041 175.023 176.094 -0.049 0.000 1.166 96 V CA -1.176 61.132 62.300 0.012 0.000 0.974 96 V CB 2.287 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 3.030 123.377 120.400 -0.088 0.000 2.181 97 D HA 0.767 5.406 4.640 -0.001 0.000 0.248 97 D C -0.210 175.962 176.300 -0.214 0.000 1.020 97 D CA 0.092 54.014 54.000 -0.129 0.000 0.891 97 D CB 2.490 43.223 40.800 -0.112 0.000 1.187 97 D HN 0.935 nan 8.370 nan 0.000 0.443 98 I N -2.553 117.861 120.570 -0.260 0.000 3.174 98 I HA 0.684 4.853 4.170 -0.001 0.000 0.313 98 I C -1.292 174.615 176.117 -0.350 0.000 1.155 98 I CA -1.022 60.069 61.300 -0.347 0.000 0.977 98 I CB 2.312 40.079 38.000 -0.388 0.000 1.248 98 I HN -0.021 nan 8.210 nan 0.000 0.453 99 V N 2.632 122.328 119.914 -0.364 0.000 2.525 99 V HA 0.482 4.602 4.120 -0.001 0.000 0.299 99 V C 0.073 176.061 176.094 -0.176 0.000 1.034 99 V CA -0.391 61.767 62.300 -0.236 0.000 0.863 99 V CB 1.221 32.940 31.823 -0.173 0.000 0.999 99 V HN 1.148 nan 8.190 nan 0.000 0.423 100 C N 2.198 121.395 119.300 -0.171 0.000 2.967 100 C HA 1.038 5.498 4.460 -0.001 0.000 0.372 100 C C 0.510 175.482 174.990 -0.031 0.000 1.455 100 C CA -0.260 58.678 59.018 -0.133 0.000 1.638 100 C CB 1.552 29.134 27.740 -0.262 0.000 2.096 100 C HN 0.916 nan 8.230 nan 0.000 0.466 101 T N -1.022 113.536 114.554 0.006 0.000 2.916 101 T HA 0.774 5.123 4.350 -0.001 0.000 0.292 101 T C -1.051 173.681 174.700 0.054 0.000 1.064 101 T CA -0.646 61.473 62.100 0.031 0.000 1.011 101 T CB 1.239 70.121 68.868 0.022 0.000 1.152 101 T HN 0.818 nan 8.240 nan 0.000 0.510 102 L N 1.179 122.451 121.223 0.082 0.000 2.422 102 L HA 0.531 4.870 4.340 -0.001 0.000 0.264 102 L C -2.636 174.295 176.870 0.101 0.000 0.984 102 L CA -2.729 52.166 54.840 0.091 0.000 0.819 102 L CB 2.972 45.133 42.059 0.170 0.000 1.330 102 L HN 0.475 nan 8.230 nan 0.000 0.410 103 P HA 0.014 nan 4.420 nan 0.000 0.268 103 P C 0.924 178.313 177.300 0.149 0.000 1.208 103 P CA -0.072 63.084 63.100 0.093 0.000 0.777 103 P CB 0.729 32.476 31.700 0.078 0.000 0.875 104 L N 1.657 122.972 121.223 0.152 0.000 2.021 104 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 104 L C 1.906 178.951 176.870 0.292 0.000 1.074 104 L CA 2.820 57.805 54.840 0.242 0.000 0.760 104 L CB -1.040 41.130 42.059 0.185 0.000 0.889 104 L HN 0.515 nan 8.230 nan 0.000 0.433 105 T N -4.769 109.897 114.554 0.186 0.000 3.160 105 T HA -0.022 4.327 4.350 -0.001 0.000 0.257 105 T C 1.448 176.237 174.700 0.149 0.000 1.147 105 T CA 0.288 62.482 62.100 0.156 0.000 1.064 105 T CB 0.121 69.035 68.868 0.076 0.000 0.949 105 T HN 0.257 nan 8.240 nan 0.000 0.526 106 E N 0.093 120.392 120.200 0.164 0.000 2.201 106 E HA 0.132 4.481 4.350 -0.001 0.000 0.193 106 E C 1.454 178.123 176.600 0.116 0.000 0.957 106 E CA 0.333 56.824 56.400 0.152 0.000 0.858 106 E CB -0.306 29.497 29.700 0.173 0.000 0.816 106 E HN 0.635 nan 8.360 nan 0.000 0.475 107 Y N 0.111 120.413 120.300 0.004 0.000 2.242 107 Y HA -0.141 4.408 4.550 -0.002 0.000 0.291 107 Y C 0.223 175.944 175.900 -0.298 0.000 1.137 107 Y CA 1.151 59.147 58.100 -0.172 0.000 1.181 107 Y CB 0.246 38.536 38.460 -0.283 0.000 0.989 107 Y HN -0.114 nan 8.280 nan 0.000 0.527 108 Y N 0.703 121.122 120.300 0.198 0.000 2.446 108 Y HA 0.305 4.854 4.550 -0.001 0.000 0.338 108 Y C 0.022 175.955 175.900 0.055 0.000 1.055 108 Y CA -1.390 56.783 58.100 0.122 0.000 1.101 108 Y CB 0.852 39.415 38.460 0.171 0.000 1.221 108 Y HN 0.077 nan 8.280 nan 0.000 0.460 109 D N -0.397 120.116 120.400 0.189 0.000 2.437 109 D HA 0.269 4.909 4.640 -0.001 0.000 0.259 109 D C 0.396 176.751 176.300 0.093 0.000 1.118 109 D CA -0.797 53.263 54.000 0.100 0.000 1.017 109 D CB 0.737 41.566 40.800 0.048 0.000 1.120 109 D HN 0.469 nan 8.370 nan 0.000 0.541 110 R N -0.662 119.864 120.500 0.045 0.000 2.397 110 R HA -0.069 4.270 4.340 -0.001 0.000 0.213 110 R C 0.916 177.227 176.300 0.018 0.000 1.102 110 R CA 0.614 56.725 56.100 0.018 0.000 1.040 110 R CB -0.614 29.686 30.300 -0.001 0.000 0.844 110 R HN 0.531 nan 8.270 nan 0.000 0.478 111 N N 0.716 119.438 118.700 0.037 0.000 2.203 111 N HA -0.017 4.722 4.740 -0.001 0.000 0.207 111 N C -0.489 175.049 175.510 0.047 0.000 1.130 111 N CA -0.115 52.954 53.050 0.032 0.000 0.861 111 N CB 0.309 38.815 38.487 0.032 0.000 1.005 111 N HN 0.109 nan 8.380 nan 0.000 0.507 112 N N 1.108 119.849 118.700 0.068 0.000 2.741 112 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 112 N C -1.097 174.515 175.510 0.170 0.000 1.115 112 N CA 0.950 54.038 53.050 0.063 0.000 0.724 112 N CB -0.929 37.547 38.487 -0.019 0.000 1.090 112 N HN 0.527 nan 8.380 nan 0.000 0.558 113 Q N 0.057 119.992 119.800 0.225 0.000 2.306 113 Q HA 0.458 4.797 4.340 -0.001 0.000 0.265 113 Q C -2.335 173.817 176.000 0.253 0.000 1.022 113 Q CA -1.599 54.343 55.803 0.231 0.000 0.853 113 Q CB 1.713 30.517 28.738 0.109 0.000 1.327 113 Q HN 0.049 nan 8.270 nan 0.000 0.449 114 P HA -0.060 nan 4.420 nan 0.000 0.267 114 P C -0.395 176.784 177.300 -0.201 0.000 1.209 114 P CA 0.238 63.223 63.100 -0.191 0.000 0.763 114 P CB 0.218 31.777 31.700 -0.236 0.000 0.816 115 N N 2.619 121.159 118.700 -0.267 0.000 2.549 115 N HA 0.017 4.756 4.740 -0.001 0.000 0.267 115 N C 0.939 176.324 175.510 -0.209 0.000 1.182 115 N CA -0.213 52.735 53.050 -0.169 0.000 1.019 115 N CB 0.070 38.491 38.487 -0.111 0.000 1.380 115 N HN 0.242 nan 8.380 nan 0.000 0.505 116 T N 1.879 116.338 114.554 -0.159 0.000 2.699 116 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 116 T C 1.500 176.137 174.700 -0.106 0.000 1.036 116 T CA 1.418 63.438 62.100 -0.134 0.000 1.147 116 T CB -0.170 68.647 68.868 -0.085 0.000 0.862 116 T HN 0.676 nan 8.240 nan 0.000 0.446 117 E N 0.927 121.073 120.200 -0.090 0.000 2.058 117 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 117 E C 2.101 178.648 176.600 -0.089 0.000 0.997 117 E CA 1.397 57.747 56.400 -0.083 0.000 0.801 117 E CB -0.075 29.577 29.700 -0.081 0.000 0.746 117 E HN 0.342 nan 8.360 nan 0.000 0.450 118 N N 0.586 119.235 118.700 -0.085 0.000 2.106 118 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 118 N C 2.064 177.608 175.510 0.058 0.000 1.029 118 N CA 1.244 54.281 53.050 -0.022 0.000 0.848 118 N CB -0.315 38.201 38.487 0.049 0.000 1.007 118 N HN 0.290 nan 8.380 nan 0.000 0.423 119 I N 1.550 122.087 120.570 -0.053 0.000 2.163 119 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 119 I C 2.035 178.157 176.117 0.009 0.000 1.085 119 I CA 1.177 62.443 61.300 -0.057 0.000 1.347 119 I CB -0.178 37.697 38.000 -0.210 0.000 1.044 119 I HN 0.080 nan 8.210 nan 0.000 0.408 120 E N 0.480 120.669 120.200 -0.018 0.000 2.110 120 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 120 E C 2.162 178.777 176.600 0.025 0.000 0.988 120 E CA 0.935 57.334 56.400 -0.002 0.000 0.804 120 E CB -0.397 29.288 29.700 -0.025 0.000 0.745 120 E HN 0.441 nan 8.360 nan 0.000 0.458 121 R N 0.894 121.406 120.500 0.019 0.000 2.096 121 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 121 R C 2.254 178.646 176.300 0.155 0.000 1.127 121 R CA 1.114 57.228 56.100 0.024 0.000 0.968 121 R CB 0.106 30.340 30.300 -0.109 0.000 0.861 121 R HN -0.115 nan 8.270 nan 0.000 0.440 122 K N 1.208 121.756 120.400 0.247 0.000 2.026 122 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 122 K C 1.835 178.583 176.600 0.248 0.000 1.048 122 K CA 1.635 58.079 56.287 0.261 0.000 0.929 122 K CB -0.042 32.585 32.500 0.211 0.000 0.713 122 K HN 0.209 nan 8.250 nan 0.000 0.439 123 K N 0.007 120.513 120.400 0.177 0.000 2.057 123 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 123 K C 2.152 178.849 176.600 0.162 0.000 1.049 123 K CA 1.326 57.715 56.287 0.169 0.000 0.931 123 K CB -0.183 32.362 32.500 0.075 0.000 0.714 123 K HN 0.129 nan 8.250 nan 0.000 0.440 124 A N 1.847 124.721 122.820 0.090 0.000 1.972 124 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 124 A C 1.925 179.518 177.584 0.015 0.000 1.169 124 A CA 1.778 53.842 52.037 0.045 0.000 0.635 124 A CB -0.636 18.373 19.000 0.014 0.000 0.810 124 A HN 0.275 nan 8.150 nan 0.000 0.446 125 N N -0.491 118.198 118.700 -0.019 0.000 2.094 125 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 125 N C 0.875 176.189 175.510 -0.326 0.000 1.023 125 N CA 1.565 54.490 53.050 -0.208 0.000 0.857 125 N CB -0.505 37.789 38.487 -0.322 0.000 1.013 125 N HN 0.446 nan 8.380 nan 0.000 0.426 126 F N -0.447 119.474 119.950 -0.048 0.000 2.795 126 F HA 0.196 4.722 4.527 -0.001 0.000 0.303 126 F C 1.641 177.439 175.800 -0.003 0.000 1.186 126 F CA 0.021 57.995 58.000 -0.042 0.000 1.415 126 F CB 0.218 39.173 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 0.088 0.000 2.210 127 R HA 0.074 4.413 4.340 -0.001 0.000 0.203 127 R C 0.401 176.725 176.300 0.039 0.000 1.010 127 R CA 0.204 56.344 56.100 0.068 0.000 1.008 127 R CB -0.204 30.121 30.300 0.041 0.000 0.923 127 R HN 0.072 nan 8.270 nan 0.000 0.469 128 K N 2.401 122.801 120.400 0.000 0.000 2.484 128 K HA -0.029 4.290 4.320 -0.001 0.000 0.280 128 K C -0.205 176.400 176.600 0.009 0.000 1.013 128 K CA 0.494 56.772 56.287 -0.015 0.000 1.029 128 K CB 0.345 32.806 32.500 -0.065 0.000 0.902 128 K HN 0.086 nan 8.250 nan 0.000 0.481 129 K N 3.546 123.950 120.400 0.006 0.000 2.249 129 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 129 K C -0.307 176.276 176.600 -0.029 0.000 1.033 129 K CA -0.368 55.920 56.287 0.002 0.000 0.946 129 K CB 1.044 33.552 32.500 0.013 0.000 1.005 129 K HN 0.523 nan 8.250 nan 0.000 0.469 130 I N 1.675 122.193 120.570 -0.087 0.000 2.608 130 I HA 0.266 4.436 4.170 -0.001 0.000 0.295 130 I C -0.862 175.240 176.117 -0.024 0.000 1.049 130 I CA -0.396 60.842 61.300 -0.103 0.000 1.063 130 I CB 2.406 40.190 38.000 -0.359 0.000 1.248 130 I HN 0.982 nan 8.210 nan 0.000 0.424 131 T N 4.636 119.236 114.554 0.077 0.000 2.907 131 T HA 0.653 5.002 4.350 -0.001 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 2.043 123.309 121.223 0.073 0.000 2.362 132 L HA 0.657 4.996 4.340 -0.001 0.000 0.275 132 L C -0.480 176.348 176.870 -0.070 0.000 0.998 132 L CA -0.623 54.179 54.840 -0.063 0.000 0.820 132 L CB 1.739 43.767 42.059 -0.052 0.000 1.270 132 L HN 0.870 nan 8.230 nan 0.000 0.415 133 N N 3.380 122.000 118.700 -0.132 0.000 2.475 133 N HA 0.446 5.185 4.740 -0.001 0.000 0.267 133 N C 0.929 176.386 175.510 -0.088 0.000 1.169 133 N CA 1.404 54.426 53.050 -0.046 0.000 0.947 133 N CB 0.743 39.219 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 3.908 3.960 -0.001 0.000 0.248 134 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.248 134 G C 0.288 175.151 174.900 -0.061 0.000 0.979 134 G CA 0.055 45.122 45.100 -0.054 0.000 0.650 134 G HN 1.067 nan 8.290 nan 0.000 0.529 135 G N -0.802 107.969 108.800 -0.048 0.000 2.506 135 G HA2 0.642 4.601 3.960 -0.001 0.000 0.292 135 G HA3 0.642 4.601 3.960 -0.001 0.000 0.292 135 G C -1.196 173.698 174.900 -0.011 0.000 1.425 135 G CA 0.465 45.544 45.100 -0.035 0.000 0.788 135 G HN 0.816 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 5.313 4.640 -0.001 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 42.307 40.800 -0.031 0.000 1.127 136 D HN 0.687 nan 8.370 nan 0.000 0.513 137 T N -2.923 111.664 114.554 0.055 0.000 2.930 137 T HA 0.558 4.907 4.350 -0.001 0.000 0.290 137 T C 0.096 174.880 174.700 0.141 0.000 1.052 137 T CA -0.872 61.322 62.100 0.156 0.000 1.017 137 T CB 0.506 69.460 68.868 0.143 0.000 1.137 137 T HN 0.214 nan 8.240 nan 0.000 0.511 138 F N 1.177 121.205 119.950 0.131 0.000 2.535 138 F HA 0.408 4.934 4.527 -0.001 0.000 0.332 138 F C 1.432 177.323 175.800 0.152 0.000 1.208 138 F CA 0.085 58.152 58.000 0.112 0.000 1.330 138 F CB 0.458 39.515 39.000 0.096 0.000 1.167 138 F HN 0.563 nan 8.300 nan 0.000 0.597 139 T N 3.419 118.132 114.554 0.265 0.000 2.815 139 T HA 0.481 4.830 4.350 -0.001 0.000 0.289 139 T C -0.170 174.630 174.700 0.166 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 0.087 0.000 0.944 139 T HN 0.250 nan 8.240 nan 0.000 0.442 140 I N 4.460 125.132 120.570 0.171 0.000 2.352 140 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 140 I C 0.990 177.136 176.117 0.048 0.000 1.036 140 I CA -0.526 60.816 61.300 0.070 0.000 1.336 140 I CB 0.876 38.909 38.000 0.054 0.000 1.407 140 I HN 0.458 nan 8.210 nan 0.000 0.497 141 K N 3.854 124.259 120.400 0.007 0.000 2.530 141 K HA 0.154 4.473 4.320 -0.001 0.000 0.218 141 K C -0.048 176.541 176.600 -0.018 0.000 1.064 141 K CA 0.192 56.480 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 0.927 121.302 120.400 -0.041 0.000 2.304 142 D HA 0.232 4.871 4.640 -0.001 0.000 0.250 142 D C -1.197 175.047 176.300 -0.094 0.000 1.107 142 D CA -0.187 53.781 54.000 -0.053 0.000 0.885 142 D CB 0.921 41.689 40.800 -0.053 0.000 1.192 142 D HN -0.157 nan 8.370 nan 0.000 0.436 143 V N 4.304 124.168 119.914 -0.084 0.000 2.483 143 V HA 0.400 4.519 4.120 -0.001 0.000 0.297 143 V C 0.014 176.052 176.094 -0.094 0.000 1.027 143 V CA -0.809 61.412 62.300 -0.132 0.000 0.855 143 V CB 1.590 33.345 31.823 -0.113 0.000 0.995 143 V HN 0.498 nan 8.190 nan 0.000 0.424 144 K N 2.891 123.222 120.400 -0.115 0.000 2.281 144 K HA 0.876 5.195 4.320 -0.001 0.000 0.242 144 K C -1.390 175.185 176.600 -0.042 0.000 0.971 144 K CA -0.819 55.433 56.287 -0.057 0.000 0.834 144 K CB 2.705 35.175 32.500 -0.051 0.000 1.181 144 K HN 0.429 nan 8.250 nan 0.000 0.435 145 V N 2.596 122.530 119.914 0.034 0.000 2.680 145 V HA 0.507 4.626 4.120 -0.001 0.000 0.309 145 V C -0.507 175.673 176.094 0.143 0.000 1.052 145 V CA -0.839 61.516 62.300 0.092 0.000 0.908 145 V CB 1.736 33.650 31.823 0.151 0.000 1.001 145 V HN 0.721 nan 8.190 nan 0.000 0.431 146 M N 5.474 125.094 119.600 0.032 0.000 2.591 146 M HA 0.529 5.008 4.480 -0.001 0.000 0.306 146 M C -2.831 173.273 176.300 -0.327 0.000 1.190 146 M CA -1.802 53.389 55.300 -0.181 0.000 0.889 146 M CB 3.247 35.783 32.600 -0.106 0.000 1.728 146 M HN 0.369 nan 8.290 nan 0.000 0.458 147 P HA 0.123 nan 4.420 nan 0.000 0.274 147 P C -0.423 176.792 177.300 -0.142 0.000 1.237 147 P CA 0.031 62.863 63.100 -0.447 0.000 0.793 147 P CB 1.108 32.510 31.700 -0.496 0.000 0.977 148 E N 0.639 120.821 120.200 -0.031 0.000 1.998 148 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 148 E C 2.041 178.635 176.600 -0.010 0.000 1.003 148 E CA 1.609 58.005 56.400 -0.007 0.000 0.829 148 E CB -0.568 29.144 29.700 0.019 0.000 0.777 148 E HN 0.436 nan 8.360 nan 0.000 0.460 149 S N 0.337 116.041 115.700 0.005 0.000 2.368 149 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 149 S C 2.086 176.677 174.600 -0.015 0.000 1.030 149 S CA 0.849 59.046 58.200 -0.006 0.000 0.999 149 S CB -0.339 62.861 63.200 -0.001 0.000 0.844 149 S HN 0.198 nan 8.310 nan 0.000 0.459 150 I N 2.135 122.700 120.570 -0.010 0.000 2.248 150 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 150 I C -0.917 175.194 176.117 -0.010 0.000 1.107 150 I CA 1.229 62.522 61.300 -0.012 0.000 1.373 150 I CB -1.386 36.616 38.000 0.002 0.000 1.055 150 I HN 0.322 nan 8.210 nan 0.000 0.418 151 P HA -0.129 nan 4.420 nan 0.000 0.220 151 P C 1.401 178.709 177.300 0.014 0.000 1.148 151 P CA 1.431 64.516 63.100 -0.025 0.000 0.803 151 P CB -0.015 31.651 31.700 -0.058 0.000 0.782 152 A N -0.331 122.488 122.820 -0.002 0.000 2.125 152 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 152 A C 2.046 179.623 177.584 -0.012 0.000 1.156 152 A CA 1.686 53.721 52.037 -0.004 0.000 0.671 152 A CB -1.396 17.593 19.000 -0.018 0.000 0.794 152 A HN 0.315 nan 8.150 nan 0.000 0.459 153 G N -3.011 105.781 108.800 -0.013 0.000 3.393 153 G HA2 0.206 4.165 3.960 -0.001 0.000 0.255 153 G HA3 0.206 4.165 3.960 -0.001 0.000 0.255 153 G C 0.901 175.774 174.900 -0.044 0.000 1.097 153 G CA 0.375 45.440 45.100 -0.059 0.000 0.780 153 G HN 0.407 nan 8.290 nan 0.000 0.540 154 Y N 1.476 121.708 120.300 -0.113 0.000 2.181 154 Y HA -0.119 4.430 4.550 -0.001 0.000 0.288 154 Y C 2.450 178.275 175.900 -0.126 0.000 1.146 154 Y CA 1.975 60.009 58.100 -0.111 0.000 1.164 154 Y CB 0.069 38.474 38.460 -0.092 0.000 0.982 154 Y HN 0.361 nan 8.280 nan 0.000 0.515 155 E N -0.895 119.190 120.200 -0.192 0.000 2.097 155 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 155 E C 2.228 178.627 176.600 -0.335 0.000 1.000 155 E CA 1.820 58.057 56.400 -0.271 0.000 0.804 155 E CB -0.263 29.361 29.700 -0.126 0.000 0.740 155 E HN 0.337 nan 8.360 nan 0.000 0.454 156 V N 1.109 120.817 119.914 -0.343 0.000 2.323 156 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 156 V C 2.300 178.120 176.094 -0.456 0.000 1.041 156 V CA 1.287 63.292 62.300 -0.492 0.000 1.025 156 V CB -0.388 30.991 31.823 -0.740 0.000 0.656 156 V HN 0.254 nan 8.190 nan 0.000 0.451 157 L N -0.393 120.602 121.223 -0.379 0.000 2.043 157 L HA -0.304 4.035 4.340 -0.001 0.000 0.212 157 L C 2.710 179.383 176.870 -0.329 0.000 1.075 157 L CA 1.789 56.446 54.840 -0.304 0.000 0.752 157 L CB -0.679 41.279 42.059 -0.170 0.000 0.891 157 L HN 0.387 nan 8.230 nan 0.000 0.432 158 Q N -0.038 119.471 119.800 -0.485 0.000 2.217 158 Q HA -0.250 4.090 4.340 -0.001 0.000 0.209 158 Q C 1.506 177.352 176.000 -0.256 0.000 0.988 158 Q CA 1.920 57.459 55.803 -0.440 0.000 0.878 158 Q CB -0.109 28.286 28.738 -0.572 0.000 0.909 158 Q HN 0.677 nan 8.270 nan 0.000 0.424 159 E N -0.533 119.524 120.200 -0.239 0.000 2.463 159 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 159 E C -0.243 176.276 176.600 -0.135 0.000 1.041 159 E CA -0.211 56.098 56.400 -0.153 0.000 0.879 159 E CB 0.361 29.992 29.700 -0.115 0.000 0.997 159 E HN 0.066 nan 8.360 nan 0.000 0.478 160 L N 1.473 122.583 121.223 -0.189 0.000 2.416 160 L HA 0.271 4.610 4.340 -0.001 0.000 0.262 160 L C 0.038 176.835 176.870 -0.123 0.000 1.093 160 L CA -0.329 54.390 54.840 -0.201 0.000 0.801 160 L CB 0.972 42.834 42.059 -0.329 0.000 1.191 160 L HN -0.151 nan 8.230 nan 0.000 0.459 161 D N -0.308 120.039 120.400 -0.089 0.000 2.302 161 D HA 0.125 4.764 4.640 -0.001 0.000 0.248 161 D C 0.826 177.105 176.300 -0.035 0.000 1.094 161 D CA 0.033 54.010 54.000 -0.038 0.000 0.897 161 D CB 0.929 41.729 40.800 0.000 0.000 1.200 161 D HN 0.504 nan 8.370 nan 0.000 0.429 162 E N 1.358 121.547 120.200 -0.018 0.000 2.267 162 E HA -0.164 4.186 4.350 -0.001 0.000 0.197 162 E C 1.451 178.055 176.600 0.007 0.000 0.998 162 E CA 0.693 57.089 56.400 -0.006 0.000 0.830 162 E CB 0.075 29.778 29.700 0.004 0.000 0.751 162 E HN 0.537 nan 8.360 nan 0.000 0.491 163 L N 0.871 122.102 121.223 0.013 0.000 2.492 163 L HA 0.010 4.349 4.340 -0.001 0.000 0.223 163 L C 0.526 177.421 176.870 0.042 0.000 1.132 163 L CA -0.047 54.810 54.840 0.028 0.000 0.850 163 L CB -0.030 42.047 42.059 0.030 0.000 0.966 163 L HN -0.051 nan 8.230 nan 0.000 0.454 164 D N -0.179 120.238 120.400 0.029 0.000 2.358 164 D HA 0.140 4.779 4.640 -0.001 0.000 0.244 164 D C -0.034 176.295 176.300 0.048 0.000 1.163 164 D CA 0.288 54.317 54.000 0.049 0.000 0.945 164 D CB 1.496 42.254 40.800 -0.069 0.000 1.152 164 D HN -0.213 nan 8.370 nan 0.000 0.451 165 S N 0.760 116.534 115.700 0.123 0.000 2.707 165 S HA 0.414 4.883 4.470 -0.001 0.000 0.303 165 S C -1.292 173.420 174.600 0.186 0.000 1.132 165 S CA -0.778 57.505 58.200 0.138 0.000 1.046 165 S CB 0.347 63.651 63.200 0.174 0.000 1.004 165 S HN 0.287 nan 8.310 nan 0.000 0.483 166 L N 6.072 127.349 121.223 0.090 0.000 2.275 166 L HA 0.581 4.920 4.340 -0.001 0.000 0.288 166 L C -0.781 176.112 176.870 0.039 0.000 1.046 166 L CA -0.375 54.511 54.840 0.076 0.000 0.805 166 L CB 1.139 43.175 42.059 -0.038 0.000 1.193 166 L HN 0.679 nan 8.230 nan 0.000 0.426 167 L N 7.322 128.546 121.223 0.003 0.000 2.270 167 L HA 0.402 4.741 4.340 -0.001 0.000 0.286 167 L C -0.644 176.101 176.870 -0.207 0.000 1.059 167 L CA -0.266 54.453 54.840 -0.201 0.000 0.839 167 L CB 0.592 42.338 42.059 -0.522 0.000 1.221 167 L HN 0.648 nan 8.230 nan 0.000 0.431 168 I N 6.170 126.624 120.570 -0.195 0.000 2.301 168 I HA 0.271 4.440 4.170 -0.001 0.000 0.292 168 I C 0.032 176.023 176.117 -0.211 0.000 1.046 168 I CA -0.222 60.977 61.300 -0.168 0.000 1.282 168 I CB 1.109 39.041 38.000 -0.114 0.000 1.409 168 I HN 0.425 nan 8.210 nan 0.000 0.484 169 I N 5.703 126.152 120.570 -0.202 0.000 2.328 169 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 169 I C -0.472 175.568 176.117 -0.128 0.000 1.012 169 I CA -0.248 60.936 61.300 -0.194 0.000 1.195 169 I CB 1.148 39.029 38.000 -0.199 0.000 1.350 169 I HN 0.482 nan 8.210 nan 0.000 0.464 170 D N 7.380 127.720 120.400 -0.100 0.000 2.464 170 D HA 0.280 4.919 4.640 -0.001 0.000 0.243 170 D C -1.182 175.089 176.300 -0.049 0.000 1.104 170 D CA -0.485 53.475 54.000 -0.066 0.000 0.883 170 D CB 1.281 42.051 40.800 -0.050 0.000 1.050 170 D HN 0.216 nan 8.370 nan 0.000 0.524 171 L N 3.981 125.175 121.223 -0.049 0.000 2.257 171 L HA 0.735 5.074 4.340 -0.001 0.000 0.290 171 L C 0.372 177.223 176.870 -0.032 0.000 1.044 171 L CA -0.036 54.782 54.840 -0.037 0.000 0.810 171 L CB 1.158 43.194 42.059 -0.039 0.000 1.193 171 L HN 0.361 nan 8.230 nan 0.000 0.425 172 G N 2.554 111.338 108.800 -0.025 0.000 2.795 172 G HA2 0.449 4.409 3.960 -0.001 0.000 0.267 172 G HA3 0.449 4.409 3.960 -0.001 0.000 0.267 172 G C 0.647 175.530 174.900 -0.028 0.000 1.362 172 G CA -0.227 44.856 45.100 -0.028 0.000 1.048 172 G HN 0.784 nan 8.290 nan 0.000 0.547 173 G N -1.167 107.613 108.800 -0.033 0.000 2.418 173 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.217 173 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.217 173 G C 1.424 176.307 174.900 -0.029 0.000 1.158 173 G CA 2.369 47.448 45.100 -0.035 0.000 0.771 173 G HN 1.188 nan 8.290 nan 0.000 0.545 174 T N -3.018 111.520 114.554 -0.026 0.000 3.058 174 T HA 0.339 4.689 4.350 -0.001 0.000 0.278 174 T C 0.628 175.325 174.700 -0.005 0.000 0.974 174 T CA 0.747 62.837 62.100 -0.018 0.000 0.893 174 T CB 0.528 69.382 68.868 -0.023 0.000 1.138 174 T HN 0.516 nan 8.240 nan 0.000 0.529 175 T N 0.267 114.819 114.554 -0.003 0.000 2.883 175 T HA 0.761 5.111 4.350 -0.001 0.000 0.296 175 T C -1.630 173.079 174.700 0.015 0.000 1.117 175 T CA -0.950 61.158 62.100 0.013 0.000 1.006 175 T CB 2.133 71.011 68.868 0.017 0.000 1.191 175 T HN 0.204 nan 8.240 nan 0.000 0.508 176 L N 1.287 122.533 121.223 0.038 0.000 2.406 176 L HA 0.707 5.046 4.340 -0.001 0.000 0.272 176 L C -1.798 175.114 176.870 0.070 0.000 0.980 176 L CA -0.310 54.551 54.840 0.035 0.000 0.831 176 L CB 1.663 43.742 42.059 0.034 0.000 1.253 176 L HN 0.717 nan 8.230 nan 0.000 0.406 177 D N 6.093 126.514 120.400 0.036 0.000 2.408 177 D HA 0.566 5.205 4.640 -0.001 0.000 0.243 177 D C -0.676 175.623 176.300 -0.002 0.000 1.075 177 D CA 0.227 54.259 54.000 0.054 0.000 0.832 177 D CB 2.134 42.956 40.800 0.037 0.000 1.162 177 D HN 0.465 nan 8.370 nan 0.000 0.515 178 I N 1.385 121.970 120.570 0.025 0.000 2.545 178 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 178 I C -0.319 175.758 176.117 -0.066 0.000 1.040 178 I CA -0.636 60.568 61.300 -0.161 0.000 1.068 178 I CB 1.970 39.720 38.000 -0.416 0.000 1.251 178 I HN 0.273 nan 8.210 nan 0.000 0.424 179 S N 4.274 119.881 115.700 -0.156 0.000 2.533 179 S HA 0.432 4.901 4.470 -0.001 0.000 0.271 179 S C -1.145 173.440 174.600 -0.024 0.000 1.143 179 S CA -0.891 57.311 58.200 0.003 0.000 0.891 179 S CB 2.005 65.199 63.200 -0.010 0.000 1.105 179 S HN 0.662 nan 8.310 nan 0.000 0.468 180 Q N 2.079 121.963 119.800 0.140 0.000 2.347 180 Q HA 0.639 4.978 4.340 -0.001 0.000 0.262 180 Q C -1.580 174.466 176.000 0.076 0.000 0.980 180 Q CA -0.630 55.254 55.803 0.134 0.000 0.867 180 Q CB 1.118 30.043 28.738 0.310 0.000 1.242 180 Q HN 0.695 nan 8.270 nan 0.000 0.453 181 V N 4.719 124.658 119.914 0.042 0.000 2.495 181 V HA 0.393 4.512 4.120 -0.001 0.000 0.298 181 V C 0.023 176.134 176.094 0.028 0.000 1.031 181 V CA -1.040 61.275 62.300 0.025 0.000 0.871 181 V CB 1.672 33.498 31.823 0.005 0.000 0.988 181 V HN 0.886 nan 8.190 nan 0.000 0.432 182 M N 2.675 122.294 119.600 0.032 0.000 2.248 182 M HA 0.252 4.731 4.480 -0.001 0.000 0.337 182 M C 1.082 177.380 176.300 -0.002 0.000 1.121 182 M CA 0.179 55.494 55.300 0.025 0.000 1.155 182 M CB 0.230 32.850 32.600 0.033 0.000 1.514 182 M HN 0.863 nan 8.290 nan 0.000 0.452 183 G N 1.989 110.773 108.800 -0.027 0.000 2.368 183 G HA2 0.008 3.967 3.960 -0.001 0.000 0.233 183 G HA3 0.008 3.967 3.960 -0.001 0.000 0.233 183 G C 0.453 175.327 174.900 -0.042 0.000 1.267 183 G CA -0.234 44.825 45.100 -0.068 0.000 0.873 183 G HN 0.881 nan 8.290 nan 0.000 0.539 184 K N -0.155 120.205 120.400 -0.068 0.000 3.341 184 K HA -0.190 4.130 4.320 -0.001 0.000 0.305 184 K C 0.831 177.471 176.600 0.066 0.000 1.270 184 K CA 0.674 56.943 56.287 -0.030 0.000 0.897 184 K CB -1.412 31.077 32.500 -0.019 0.000 1.264 184 K HN 0.671 nan 8.250 nan 0.000 0.468 185 L N 0.163 121.422 121.223 0.060 0.000 3.713 185 L HA -0.253 4.086 4.340 -0.001 0.000 0.499 185 L C 0.787 177.700 176.870 0.071 0.000 1.281 185 L CA 0.801 55.695 54.840 0.089 0.000 0.796 185 L CB -0.976 41.181 42.059 0.163 0.000 1.535 185 L HN 0.512 nan 8.230 nan 0.000 0.851 186 S N -1.449 114.281 115.700 0.050 0.000 2.577 186 S HA 0.571 5.040 4.470 -0.001 0.000 0.219 186 S C 0.697 175.329 174.600 0.052 0.000 0.962 186 S CA 0.283 58.511 58.200 0.047 0.000 0.921 186 S CB 1.225 64.445 63.200 0.033 0.000 0.789 186 S HN 1.091 nan 8.310 nan 0.000 0.497 187 G N 0.256 109.091 108.800 0.059 0.000 2.328 187 G HA2 0.434 4.394 3.960 -0.001 0.000 0.299 187 G HA3 0.434 4.394 3.960 -0.001 0.000 0.299 187 G C -2.220 172.716 174.900 0.059 0.000 1.435 187 G CA -0.953 44.188 45.100 0.068 0.000 0.865 187 G HN 0.163 nan 8.290 nan 0.000 0.601 188 I N 0.794 121.398 120.570 0.056 0.000 2.465 188 I HA 0.505 4.674 4.170 -0.001 0.000 0.291 188 I C 1.209 177.326 176.117 0.000 0.000 1.014 188 I CA -0.228 61.072 61.300 -0.001 0.000 1.093 188 I CB 2.192 40.130 38.000 -0.103 0.000 1.267 188 I HN 0.690 nan 8.210 nan 0.000 0.431 189 S N 3.852 119.559 115.700 0.012 0.000 2.499 189 S HA 0.327 4.796 4.470 -0.001 0.000 0.225 189 S C 0.520 175.122 174.600 0.004 0.000 1.050 189 S CA -0.039 58.176 58.200 0.026 0.000 0.928 189 S CB 0.332 63.569 63.200 0.062 0.000 0.803 189 S HN 0.566 nan 8.310 nan 0.000 0.506 190 K N -0.342 120.071 120.400 0.022 0.000 2.572 190 K HA 0.583 4.902 4.320 -0.001 0.000 0.263 190 K C -2.455 174.217 176.600 0.121 0.000 0.932 190 K CA -0.686 55.604 56.287 0.006 0.000 0.838 190 K CB 1.578 34.011 32.500 -0.111 0.000 1.366 190 K HN 0.117 nan 8.250 nan 0.000 0.425 191 I N 3.005 123.612 120.570 0.063 0.000 2.689 191 I HA 0.507 4.676 4.170 -0.001 0.000 0.299 191 I C -1.549 174.740 176.117 0.287 0.000 1.059 191 I CA -0.498 60.885 61.300 0.139 0.000 1.055 191 I CB 1.909 39.868 38.000 -0.069 0.000 1.243 191 I HN 0.627 nan 8.210 nan 0.000 0.425 192 Y N 3.479 123.928 120.300 0.248 0.000 2.399 192 Y HA 0.681 5.230 4.550 -0.001 0.000 0.327 192 Y C -0.509 175.475 175.900 0.139 0.000 1.111 192 Y CA -0.671 57.562 58.100 0.223 0.000 1.047 192 Y CB 2.004 40.711 38.460 0.411 0.000 1.259 192 Y HN 0.607 nan 8.280 nan 0.000 0.434 193 G N 3.820 112.609 108.800 -0.018 0.000 2.617 193 G HA2 0.432 4.391 3.960 -0.001 0.000 0.306 193 G HA3 0.432 4.391 3.960 -0.001 0.000 0.306 193 G C -2.239 172.703 174.900 0.070 0.000 1.360 193 G CA -0.554 44.610 45.100 0.106 0.000 0.983 193 G HN 0.470 nan 8.290 nan 0.000 0.496 194 D N 0.983 121.499 120.400 0.194 0.000 2.549 194 D HA 0.303 4.942 4.640 -0.001 0.000 0.251 194 D C 1.173 177.527 176.300 0.090 0.000 1.153 194 D CA -0.519 53.583 54.000 0.169 0.000 0.861 194 D CB 1.908 42.864 40.800 0.261 0.000 1.207 194 D HN 0.260 nan 8.370 nan 0.000 0.543 195 S N 1.161 116.895 115.700 0.057 0.000 2.593 195 S HA -0.018 4.451 4.470 -0.001 0.000 0.217 195 S C 1.088 175.706 174.600 0.030 0.000 0.966 195 S CA 0.133 58.356 58.200 0.038 0.000 0.914 195 S CB -0.160 63.058 63.200 0.029 0.000 0.776 195 S HN 0.293 nan 8.310 nan 0.000 0.523 196 S N 0.371 116.094 115.700 0.038 0.000 2.663 196 S HA 0.464 4.933 4.470 -0.001 0.000 0.243 196 S C -0.165 174.451 174.600 0.026 0.000 1.009 196 S CA -0.658 57.559 58.200 0.028 0.000 0.988 196 S CB -0.131 63.087 63.200 0.029 0.000 0.896 196 S HN 0.471 nan 8.310 nan 0.000 0.502 197 L N 1.589 122.830 121.223 0.030 0.000 2.372 197 L HA 0.788 5.127 4.340 -0.001 0.000 0.274 197 L C -0.100 176.775 176.870 0.009 0.000 0.988 197 L CA -0.194 54.658 54.840 0.021 0.000 0.833 197 L CB 1.420 43.497 42.059 0.030 0.000 1.236 197 L HN 0.479 nan 8.230 nan 0.000 0.410 198 G N 2.002 110.801 108.800 -0.002 0.000 2.548 198 G HA2 0.315 4.274 3.960 -0.001 0.000 0.301 198 G HA3 0.315 4.274 3.960 -0.001 0.000 0.301 198 G C 0.210 175.101 174.900 -0.015 0.000 1.349 198 G CA -0.412 44.682 45.100 -0.010 0.000 0.792 198 G HN 0.202 nan 8.290 nan 0.000 0.481 199 V N 1.133 121.035 119.914 -0.020 0.000 2.568 199 V HA -0.186 3.933 4.120 -0.001 0.000 0.253 199 V C 3.165 179.247 176.094 -0.021 0.000 1.072 199 V CA 2.840 65.127 62.300 -0.021 0.000 1.084 199 V CB -0.576 31.232 31.823 -0.026 0.000 0.676 199 V HN 0.954 nan 8.190 nan 0.000 0.469 200 S N 0.350 116.036 115.700 -0.023 0.000 2.420 200 S HA -0.256 4.213 4.470 -0.001 0.000 0.237 200 S C 1.971 176.561 174.600 -0.016 0.000 1.023 200 S CA 1.869 60.055 58.200 -0.023 0.000 0.991 200 S CB -0.754 62.431 63.200 -0.025 0.000 0.792 200 S HN 0.608 nan 8.310 nan 0.000 0.488 201 L N 0.994 122.210 121.223 -0.012 0.000 2.042 201 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 201 L C 2.332 179.198 176.870 -0.007 0.000 1.076 201 L CA 1.508 56.343 54.840 -0.008 0.000 0.749 201 L CB -0.262 41.793 42.059 -0.006 0.000 0.893 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 V N -1.060 118.848 119.914 -0.009 0.000 2.446 202 V HA -0.189 3.931 4.120 -0.001 0.000 0.244 202 V C 2.478 178.568 176.094 -0.006 0.000 1.039 202 V CA 1.929 64.225 62.300 -0.006 0.000 1.045 202 V CB -0.403 31.415 31.823 -0.008 0.000 0.681 202 V HN 0.456 nan 8.190 nan 0.000 0.459 203 T N 0.869 115.417 114.554 -0.011 0.000 2.746 203 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 203 T C 2.134 176.828 174.700 -0.011 0.000 1.039 203 T CA 2.016 64.109 62.100 -0.012 0.000 1.142 203 T CB -0.319 68.534 68.868 -0.024 0.000 0.866 203 T HN 0.712 nan 8.240 nan 0.000 0.444 204 S N 1.832 117.525 115.700 -0.012 0.000 2.402 204 S HA 0.070 4.539 4.470 -0.001 0.000 0.229 204 S C 2.414 177.012 174.600 -0.004 0.000 1.021 204 S CA 0.825 59.019 58.200 -0.010 0.000 0.974 204 S CB -0.551 62.643 63.200 -0.011 0.000 0.800 204 S HN 0.492 nan 8.310 nan 0.000 0.484 205 A N 1.354 124.173 122.820 -0.002 0.000 1.969 205 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 205 A C 2.358 179.946 177.584 0.006 0.000 1.169 205 A CA 1.498 53.536 52.037 0.002 0.000 0.635 205 A CB -0.911 18.090 19.000 0.003 0.000 0.810 205 A HN 0.439 nan 8.150 nan 0.000 0.445 206 V N -0.098 119.820 119.914 0.007 0.000 2.323 206 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 206 V C 2.397 178.498 176.094 0.013 0.000 1.041 206 V CA 2.191 64.499 62.300 0.014 0.000 1.025 206 V CB -0.604 31.231 31.823 0.020 0.000 0.656 206 V HN 0.529 nan 8.190 nan 0.000 0.451 207 K N -0.029 120.376 120.400 0.007 0.000 2.063 207 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 207 K C 1.872 178.475 176.600 0.005 0.000 1.048 207 K CA 1.838 58.127 56.287 0.005 0.000 0.928 207 K CB -0.290 32.207 32.500 -0.005 0.000 0.713 207 K HN 0.446 nan 8.250 nan 0.000 0.442 208 D N 0.383 120.785 120.400 0.003 0.000 2.144 208 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 208 D C 1.709 178.013 176.300 0.006 0.000 0.978 208 D CA 1.131 55.133 54.000 0.003 0.000 0.833 208 D CB -0.075 40.726 40.800 0.002 0.000 0.961 208 D HN 0.217 nan 8.370 nan 0.000 0.470 209 A N -0.027 122.798 122.820 0.008 0.000 2.119 209 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 209 A C 2.092 179.683 177.584 0.011 0.000 1.153 209 A CA 0.521 52.564 52.037 0.010 0.000 0.692 209 A CB -0.242 18.766 19.000 0.012 0.000 0.799 209 A HN 0.201 nan 8.150 nan 0.000 0.458 210 L N -1.427 119.804 121.223 0.013 0.000 2.664 210 L HA 0.087 4.426 4.340 -0.001 0.000 0.233 210 L C 0.632 177.508 176.870 0.010 0.000 1.113 210 L CA 0.495 55.343 54.840 0.013 0.000 0.896 210 L CB 0.236 42.306 42.059 0.019 0.000 1.163 210 L HN 0.317 nan 8.230 nan 0.000 0.497 211 S N 0.277 115.981 115.700 0.008 0.000 3.586 211 S HA -0.150 4.319 4.470 -0.001 0.000 0.309 211 S C 0.285 174.888 174.600 0.006 0.000 1.195 211 S CA 0.027 58.231 58.200 0.006 0.000 0.895 211 S CB -1.743 61.460 63.200 0.005 0.000 0.983 211 S HN 0.115 nan 8.310 nan 0.000 0.563 212 L N 1.629 122.857 121.223 0.008 0.000 2.514 212 L HA 0.493 4.832 4.340 -0.001 0.000 0.280 212 L C 1.144 178.017 176.870 0.004 0.000 1.223 212 L CA 1.143 55.989 54.840 0.008 0.000 0.864 212 L CB -0.474 41.592 42.059 0.011 0.000 1.118 212 L HN 0.501 nan 8.230 nan 0.000 0.494 213 A N 4.419 127.241 122.820 0.004 0.000 2.409 213 A HA 0.176 4.495 4.320 -0.001 0.000 0.246 213 A C 1.278 178.859 177.584 -0.005 0.000 1.099 213 A CA 0.014 52.052 52.037 0.001 0.000 0.789 213 A CB 0.090 19.093 19.000 0.004 0.000 1.053 213 A HN 0.792 nan 8.150 nan 0.000 0.503 214 R N -0.386 120.109 120.500 -0.008 0.000 2.307 214 R HA -0.009 4.330 4.340 -0.001 0.000 0.199 214 R C 0.609 176.895 176.300 -0.022 0.000 1.000 214 R CA 0.817 56.907 56.100 -0.016 0.000 1.023 214 R CB -0.736 29.555 30.300 -0.015 0.000 0.908 214 R HN 0.906 nan 8.270 nan 0.000 0.473 215 T N -0.647 113.899 114.554 -0.013 0.000 2.906 215 T HA -0.045 4.304 4.350 -0.001 0.000 0.320 215 T C 1.005 175.687 174.700 -0.030 0.000 1.088 215 T CA -0.263 61.829 62.100 -0.012 0.000 1.120 215 T CB 1.127 69.999 68.868 0.006 0.000 1.000 215 T HN -0.010 nan 8.240 nan 0.000 0.550 216 K N 1.710 122.084 120.400 -0.043 0.000 2.362 216 K HA 0.055 4.374 4.320 -0.001 0.000 0.200 216 K C 2.235 178.788 176.600 -0.080 0.000 1.046 216 K CA 1.486 57.703 56.287 -0.115 0.000 0.952 216 K CB -0.894 31.538 32.500 -0.113 0.000 0.753 216 K HN 0.812 nan 8.250 nan 0.000 0.466 217 G N -0.203 108.624 108.800 0.045 0.000 2.422 217 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 217 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 217 G C 1.516 176.479 174.900 0.105 0.000 1.146 217 G CA 0.952 46.134 45.100 0.137 0.000 0.769 217 G HN 0.497 nan 8.290 nan 0.000 0.547 218 S N 0.254 115.976 115.700 0.037 0.000 2.436 218 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 218 S C 2.360 176.966 174.600 0.009 0.000 1.014 218 S CA 1.356 59.574 58.200 0.030 0.000 0.950 218 S CB -0.125 63.081 63.200 0.010 0.000 0.784 218 S HN 0.191 nan 8.310 nan 0.000 0.504 219 S N 0.948 116.611 115.700 -0.062 0.000 2.383 219 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 219 S C 1.480 176.019 174.600 -0.102 0.000 1.026 219 S CA 1.127 59.246 58.200 -0.135 0.000 0.981 219 S CB -0.523 62.513 63.200 -0.274 0.000 0.818 219 S HN 0.614 nan 8.310 nan 0.000 0.472 220 Y N 1.422 121.734 120.300 0.020 0.000 2.242 220 Y HA 0.072 4.621 4.550 -0.001 0.000 0.291 220 Y C 2.159 178.089 175.900 0.051 0.000 1.137 220 Y CA 0.095 58.213 58.100 0.030 0.000 1.181 220 Y CB -0.604 37.875 38.460 0.031 0.000 0.989 220 Y HN 0.175 nan 8.280 nan 0.000 0.527 221 L N -0.741 120.605 121.223 0.206 0.000 2.017 221 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 221 L C 2.428 179.378 176.870 0.132 0.000 1.073 221 L CA 1.619 56.553 54.840 0.156 0.000 0.745 221 L CB -0.582 41.541 42.059 0.106 0.000 0.894 221 L HN 0.267 nan 8.230 nan 0.000 0.432 222 A N -0.377 122.495 122.820 0.086 0.000 1.902 222 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 222 A C 1.810 179.432 177.584 0.064 0.000 1.181 222 A CA 1.918 53.992 52.037 0.060 0.000 0.623 222 A CB -0.605 18.408 19.000 0.023 0.000 0.818 222 A HN 0.477 nan 8.150 nan 0.000 0.443 223 D N 0.333 120.775 120.400 0.070 0.000 2.123 223 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 223 D C 1.384 177.724 176.300 0.068 0.000 0.992 223 D CA 1.424 55.462 54.000 0.062 0.000 0.833 223 D CB -0.387 40.471 40.800 0.096 0.000 0.954 223 D HN 0.390 nan 8.370 nan 0.000 0.455 224 D N 0.219 120.700 120.400 0.136 0.000 2.117 224 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 224 D C 2.333 178.741 176.300 0.180 0.000 0.982 224 D CA 0.347 54.456 54.000 0.182 0.000 0.828 224 D CB -0.189 40.808 40.800 0.328 0.000 0.967 224 D HN 0.268 nan 8.370 nan 0.000 0.464 225 I N 0.803 121.486 120.570 0.189 0.000 2.286 225 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 225 I C 2.388 178.555 176.117 0.082 0.000 1.115 225 I CA 0.716 62.120 61.300 0.173 0.000 1.392 225 I CB -0.099 37.981 38.000 0.134 0.000 1.065 225 I HN -0.023 nan 8.210 nan 0.000 0.418 226 I N 0.508 121.099 120.570 0.035 0.000 2.202 226 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 226 I C 2.488 178.566 176.117 -0.065 0.000 1.091 226 I CA 1.525 62.821 61.300 -0.007 0.000 1.368 226 I CB -0.251 37.742 38.000 -0.011 0.000 1.058 226 I HN 0.120 nan 8.210 nan 0.000 0.410 227 I N 0.275 120.766 120.570 -0.131 0.000 2.194 227 I HA -0.330 3.839 4.170 -0.001 0.000 0.246 227 I C 1.761 177.624 176.117 -0.424 0.000 1.093 227 I CA 1.478 62.598 61.300 -0.299 0.000 1.355 227 I CB -0.449 37.288 38.000 -0.439 0.000 1.046 227 I HN 0.346 nan 8.210 nan 0.000 0.413 228 H N 1.121 120.061 119.070 -0.218 0.000 2.507 228 H HA 0.134 4.690 4.556 -0.001 0.000 0.294 228 H C 1.669 176.942 175.328 -0.093 0.000 1.064 228 H CA -0.037 55.849 56.048 -0.270 0.000 1.138 228 H CB -0.017 29.301 29.762 -0.739 0.000 1.515 228 H HN 0.459 nan 8.280 nan 0.000 0.547 229 R N 1.213 121.726 120.500 0.021 0.000 2.133 229 R HA -0.158 4.181 4.340 -0.001 0.000 0.247 229 R C 1.038 177.366 176.300 0.047 0.000 1.151 229 R CA 1.396 57.522 56.100 0.043 0.000 0.971 229 R CB -0.311 29.998 30.300 0.015 0.000 0.866 229 R HN 0.135 nan 8.270 nan 0.000 0.447 230 K N 0.439 120.858 120.400 0.031 0.000 2.459 230 K HA 0.016 4.335 4.320 -0.001 0.000 0.193 230 K C 0.079 176.710 176.600 0.051 0.000 1.030 230 K CA 0.374 56.680 56.287 0.032 0.000 1.026 230 K CB 0.216 32.724 32.500 0.014 0.000 0.809 230 K HN 0.133 nan 8.250 nan 0.000 0.504 231 D N 1.262 121.711 120.400 0.082 0.000 2.485 231 D HA 0.023 4.662 4.640 -0.001 0.000 0.229 231 D C 0.263 176.637 176.300 0.122 0.000 1.101 231 D CA -0.103 53.958 54.000 0.102 0.000 0.906 231 D CB 0.226 41.103 40.800 0.129 0.000 1.019 231 D HN 0.004 nan 8.370 nan 0.000 0.516 232 N N 3.546 122.295 118.700 0.082 0.000 2.205 232 N HA -0.231 4.508 4.740 -0.001 0.000 0.186 232 N C 1.246 176.796 175.510 0.067 0.000 1.015 232 N CA 0.765 53.858 53.050 0.072 0.000 0.862 232 N CB 0.218 38.732 38.487 0.045 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 0.065 0.000 2.216 233 N HA -0.174 4.565 4.740 -0.001 0.000 0.183 233 N C 1.694 177.223 175.510 0.031 0.000 1.017 233 N CA 0.885 53.958 53.050 0.038 0.000 0.861 233 N CB -0.427 38.079 38.487 0.031 0.000 0.986 233 N HN 0.320 nan 8.380 nan 0.000 0.428 234 Y N 0.840 121.112 120.300 -0.047 0.000 2.181 234 Y HA -0.124 4.425 4.550 -0.001 0.000 0.288 234 Y C 1.807 177.670 175.900 -0.062 0.000 1.146 234 Y CA 1.583 59.623 58.100 -0.101 0.000 1.164 234 Y CB -0.230 38.120 38.460 -0.183 0.000 0.982 234 Y HN 0.077 nan 8.280 nan 0.000 0.515 235 L N 0.094 121.396 121.223 0.132 0.000 1.994 235 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 235 L C 2.483 179.332 176.870 -0.035 0.000 1.071 235 L CA 1.822 56.705 54.840 0.070 0.000 0.745 235 L CB -0.702 41.427 42.059 0.116 0.000 0.892 235 L HN 0.099 nan 8.230 nan 0.000 0.431 236 K N -0.227 120.159 120.400 -0.022 0.000 2.089 236 K HA -0.293 4.026 4.320 -0.001 0.000 0.210 236 K C 2.227 178.781 176.600 -0.077 0.000 1.048 236 K CA 1.762 58.028 56.287 -0.036 0.000 0.926 236 K CB -0.172 32.314 32.500 -0.023 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 -0.129 0.000 2.124 237 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 237 Q C 1.928 177.806 176.000 -0.203 0.000 0.977 237 Q CA 1.539 57.235 55.803 -0.177 0.000 0.850 237 Q CB 0.072 28.657 28.738 -0.254 0.000 0.901 237 Q HN 0.078 nan 8.270 nan 0.000 0.429 238 R N -0.429 119.923 120.500 -0.246 0.000 2.046 238 R HA 0.242 4.581 4.340 -0.001 0.000 0.223 238 R C -0.015 176.234 176.300 -0.085 0.000 1.179 238 R CA 0.727 56.710 56.100 -0.194 0.000 0.952 238 R CB 0.020 30.191 30.300 -0.215 0.000 0.843 238 R HN 0.133 nan 8.270 nan 0.000 0.439 239 I N 1.779 122.320 120.570 -0.049 0.000 2.363 239 I HA 0.083 4.252 4.170 -0.001 0.000 0.292 239 I C -0.164 175.938 176.117 -0.025 0.000 1.075 239 I CA 0.136 61.425 61.300 -0.019 0.000 1.333 239 I CB 0.641 38.644 38.000 0.005 0.000 1.415 239 I HN 0.265 nan 8.210 nan 0.000 0.502 240 N N 6.646 125.331 118.700 -0.024 0.000 2.807 240 N HA 0.087 4.826 4.740 -0.001 0.000 0.259 240 N C -1.148 174.354 175.510 -0.013 0.000 1.149 240 N CA -0.003 53.033 53.050 -0.023 0.000 1.042 240 N CB 0.182 38.654 38.487 -0.025 0.000 1.367 240 N HN 0.582 nan 8.380 nan 0.000 0.516 241 D N 1.654 122.048 120.400 -0.010 0.000 2.141 241 D HA -0.046 4.593 4.640 -0.001 0.000 0.146 241 D C 0.389 176.688 176.300 -0.001 0.000 1.035 241 D CA -0.292 53.705 54.000 -0.005 0.000 0.976 241 D CB 0.821 41.620 40.800 -0.002 0.000 3.523 241 D HN 0.266 nan 8.370 nan 0.000 0.515 242 E N 1.807 122.006 120.200 -0.001 0.000 2.153 242 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 242 E C 1.287 177.890 176.600 0.005 0.000 0.988 242 E CA 0.810 57.211 56.400 0.003 0.000 0.811 242 E CB 0.173 29.874 29.700 0.002 0.000 0.746 242 E HN 0.485 nan 8.360 nan 0.000 0.466 243 N N 0.690 119.392 118.700 0.004 0.000 2.171 243 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 243 N C 1.661 177.176 175.510 0.008 0.000 1.021 243 N CA 0.603 53.656 53.050 0.006 0.000 0.854 243 N CB 0.015 38.505 38.487 0.004 0.000 0.994 243 N HN 0.041 nan 8.380 nan 0.000 0.426 244 K N 1.357 121.761 120.400 0.007 0.000 2.057 244 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 244 K C 2.034 178.642 176.600 0.015 0.000 1.049 244 K CA 0.426 56.719 56.287 0.010 0.000 0.931 244 K CB -0.368 32.137 32.500 0.008 0.000 0.714 244 K HN 0.156 nan 8.250 nan 0.000 0.440 245 I N 1.140 121.719 120.570 0.015 0.000 2.127 245 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 245 I C 2.186 178.316 176.117 0.022 0.000 1.075 245 I CA 1.322 62.635 61.300 0.022 0.000 1.334 245 I CB -1.391 36.621 38.000 0.021 0.000 1.040 245 I HN 0.035 nan 8.210 nan 0.000 0.405 246 S N 0.913 116.623 115.700 0.017 0.000 2.370 246 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 246 S C 2.106 176.715 174.600 0.015 0.000 1.033 246 S CA 1.286 59.495 58.200 0.015 0.000 1.011 246 S CB -0.332 62.875 63.200 0.011 0.000 0.852 246 S HN 0.347 nan 8.310 nan 0.000 0.457 247 I N 1.128 121.706 120.570 0.014 0.000 2.142 247 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 247 I C 2.162 178.288 176.117 0.016 0.000 1.078 247 I CA 1.020 62.328 61.300 0.013 0.000 1.343 247 I CB -0.491 37.516 38.000 0.011 0.000 1.046 247 I HN 0.155 nan 8.210 nan 0.000 0.405 248 V N 0.074 120.000 119.914 0.020 0.000 2.407 248 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 248 V C 2.447 178.556 176.094 0.025 0.000 1.055 248 V CA 2.286 64.600 62.300 0.024 0.000 1.049 248 V CB -1.118 30.724 31.823 0.031 0.000 0.662 248 V HN 0.455 nan 8.190 nan 0.000 0.455 249 T N 0.913 115.483 114.554 0.026 0.000 2.708 249 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 249 T C 1.826 176.537 174.700 0.019 0.000 1.037 249 T CA 1.988 64.103 62.100 0.026 0.000 1.146 249 T CB -0.259 68.625 68.868 0.026 0.000 0.865 249 T HN 0.890 nan 8.240 nan 0.000 0.435 250 E N 1.169 121.379 120.200 0.015 0.000 2.208 250 E HA 0.100 4.449 4.350 -0.001 0.000 0.193 250 E C 2.310 178.916 176.600 0.011 0.000 0.988 250 E CA 0.828 57.236 56.400 0.012 0.000 0.828 250 E CB -0.257 29.450 29.700 0.010 0.000 0.763 250 E HN 0.447 nan 8.360 nan 0.000 0.478 251 A N 1.797 124.624 122.820 0.012 0.000 1.898 251 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 251 A C 2.277 179.867 177.584 0.009 0.000 1.181 251 A CA 1.499 53.542 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 0.072 119.679 119.600 0.012 0.000 2.086 252 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 252 M C 1.777 178.081 176.300 0.008 0.000 1.067 252 M CA 2.232 57.538 55.300 0.011 0.000 1.116 252 M CB -0.467 32.143 32.600 0.017 0.000 1.348 252 M HN 0.578 nan 8.290 nan 0.000 0.407 253 N N -0.503 118.202 118.700 0.009 0.000 2.166 253 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 253 N C 1.624 177.137 175.510 0.005 0.000 1.019 253 N CA 1.355 54.409 53.050 0.006 0.000 0.856 253 N CB -0.109 38.382 38.487 0.008 0.000 0.993 253 N HN 0.379 nan 8.380 nan 0.000 0.426 254 E N 1.537 121.740 120.200 0.005 0.000 2.072 254 E HA -0.044 4.305 4.350 -0.001 0.000 0.191 254 E C 1.848 178.450 176.600 0.003 0.000 0.985 254 E CA 1.270 57.672 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 0.585 123.407 122.820 0.002 0.000 1.933 255 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 255 A C 2.331 179.913 177.584 -0.002 0.000 1.175 255 A CA 1.403 53.440 52.037 0.000 0.000 0.628 255 A CB -0.749 18.252 19.000 0.000 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 -0.001 0.000 0.208 256 L C 2.875 179.741 176.870 -0.006 0.000 1.085 256 L CA 1.382 56.219 54.840 -0.005 0.000 0.755 256 L CB -0.408 41.648 42.059 -0.005 0.000 0.904 256 L HN 0.371 nan 8.230 nan 0.000 0.435 257 R N 0.130 120.628 120.500 -0.003 0.000 2.073 257 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 257 R C 2.286 178.583 176.300 -0.004 0.000 1.134 257 R CA 1.336 57.435 56.100 -0.002 0.000 0.952 257 R CB -0.306 29.995 30.300 0.001 0.000 0.850 257 R HN 0.293 nan 8.270 nan 0.000 0.433 258 K N 0.807 121.205 120.400 -0.003 0.000 2.103 258 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 258 K C 2.158 178.753 176.600 -0.009 0.000 1.048 258 K CA 1.023 57.308 56.287 -0.003 0.000 0.930 258 K CB -0.215 32.285 32.500 -0.001 0.000 0.716 258 K HN 0.175 nan 8.250 nan 0.000 0.444 259 L N 1.470 122.687 121.223 -0.011 0.000 1.976 259 L HA -0.256 4.083 4.340 -0.001 0.000 0.209 259 L C 2.131 178.985 176.870 -0.026 0.000 1.071 259 L CA 1.736 56.566 54.840 -0.016 0.000 0.746 259 L CB -0.260 41.789 42.059 -0.016 0.000 0.890 259 L HN 0.276 nan 8.230 nan 0.000 0.432 260 E N -0.672 119.513 120.200 -0.025 0.000 2.070 260 E HA -0.352 3.998 4.350 -0.001 0.000 0.197 260 E C 2.061 178.632 176.600 -0.048 0.000 1.004 260 E CA 1.773 58.152 56.400 -0.035 0.000 0.805 260 E CB -0.088 29.599 29.700 -0.021 0.000 0.744 260 E HN 0.431 nan 8.360 nan 0.000 0.451 261 Q N 0.912 120.693 119.800 -0.031 0.000 2.050 261 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 261 Q C 1.986 177.961 176.000 -0.042 0.000 0.980 261 Q CA 1.634 57.420 55.803 -0.029 0.000 0.840 261 Q CB 0.032 28.764 28.738 -0.009 0.000 0.898 261 Q HN 0.114 nan 8.270 nan 0.000 0.424 262 R N -0.976 119.503 120.500 -0.034 0.000 2.096 262 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 262 R C 2.233 178.494 176.300 -0.065 0.000 1.127 262 R CA 1.383 57.463 56.100 -0.034 0.000 0.968 262 R CB -0.286 30.005 30.300 -0.015 0.000 0.861 262 R HN 0.171 nan 8.270 nan 0.000 0.440 263 V N 1.377 121.242 119.914 -0.081 0.000 2.379 263 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 263 V C 2.290 178.279 176.094 -0.174 0.000 1.044 263 V CA 1.492 63.721 62.300 -0.118 0.000 1.036 263 V CB -0.373 31.388 31.823 -0.104 0.000 0.664 263 V HN 0.277 nan 8.190 nan 0.000 0.453 264 L N 0.263 121.367 121.223 -0.198 0.000 2.046 264 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 264 L C 2.464 179.196 176.870 -0.230 0.000 1.077 264 L CA 1.411 56.044 54.840 -0.345 0.000 0.747 264 L CB -0.816 41.003 42.059 -0.401 0.000 0.896 264 L HN 0.388 nan 8.230 nan 0.000 0.432 265 N N -0.451 118.178 118.700 -0.119 0.000 2.205 265 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 265 N C 1.797 177.265 175.510 -0.069 0.000 1.015 265 N CA 1.767 54.785 53.050 -0.053 0.000 0.862 265 N CB -0.487 37.985 38.487 -0.025 0.000 0.986 265 N HN 0.307 nan 8.380 nan 0.000 0.429 266 T N 1.450 115.919 114.554 -0.141 0.000 2.896 266 T HA 0.114 4.463 4.350 -0.001 0.000 0.263 266 T C 2.077 176.698 174.700 -0.131 0.000 1.050 266 T CA 0.302 62.250 62.100 -0.254 0.000 1.140 266 T CB -0.083 68.525 68.868 -0.433 0.000 0.877 266 T HN 0.132 nan 8.240 nan 0.000 0.457 267 L N 1.211 122.356 121.223 -0.130 0.000 2.191 267 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 267 L C 2.142 179.104 176.870 0.153 0.000 1.103 267 L CA 1.125 55.934 54.840 -0.052 0.000 0.769 267 L CB -0.719 41.236 42.059 -0.173 0.000 0.908 267 L HN 0.365 nan 8.230 nan 0.000 0.438 268 N N -0.259 118.505 118.700 0.107 0.000 2.519 268 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 268 N C 1.299 176.901 175.510 0.155 0.000 1.062 268 N CA 0.467 53.619 53.050 0.171 0.000 0.910 268 N CB 0.114 38.677 38.487 0.126 0.000 0.958 268 N HN 0.427 nan 8.380 nan 0.000 0.445 269 E N -0.566 119.725 120.200 0.151 0.000 2.447 269 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 269 E C -0.445 176.153 176.600 -0.004 0.000 1.028 269 E CA 0.164 56.599 56.400 0.059 0.000 0.876 269 E CB 0.360 30.058 29.700 -0.003 0.000 0.885 269 E HN 0.181 nan 8.360 nan 0.000 0.500 270 F N 0.072 120.073 119.950 0.084 0.000 2.440 270 F HA 0.448 4.974 4.527 -0.002 0.000 0.328 270 F C 0.407 176.382 175.800 0.291 0.000 1.070 270 F CA -0.591 57.503 58.000 0.156 0.000 1.011 270 F CB 1.948 40.998 39.000 0.083 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 0.463 0.000 2.565 271 S HA 0.510 4.979 4.470 -0.001 0.000 0.274 271 S C -0.013 174.690 174.600 0.171 0.000 1.144 271 S CA -0.010 58.345 58.200 0.257 0.000 0.849 271 S CB 1.256 64.523 63.200 0.112 0.000 1.103 271 S HN 1.478 nan 8.310 nan 0.000 0.455 272 G N 1.373 110.146 108.800 -0.046 0.000 2.194 272 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.236 272 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.236 272 G C -0.119 174.805 174.900 0.039 0.000 0.987 272 G CA 0.464 45.562 45.100 -0.005 0.000 0.635 272 G HN 1.618 nan 8.290 nan 0.000 0.520 273 Y N 0.686 121.058 120.300 0.119 0.000 2.379 273 Y HA 0.552 5.103 4.550 0.000 0.000 0.337 273 Y C 1.465 177.443 175.900 0.129 0.000 1.238 273 Y CA 0.128 58.307 58.100 0.131 0.000 1.405 273 Y CB 0.626 39.165 38.460 0.132 0.000 1.310 273 Y HN 0.263 nan 8.280 nan 0.000 0.569 274 T N -2.669 112.076 114.554 0.317 0.000 2.969 274 T HA 0.276 4.625 4.350 -0.001 0.000 0.250 274 T C -0.293 174.507 174.700 0.166 0.000 1.021 274 T CA 0.249 62.481 62.100 0.221 0.000 1.003 274 T CB -0.328 68.719 68.868 0.298 0.000 1.040 274 T HN 0.725 nan 8.240 nan 0.000 0.492 275 H N -0.321 118.902 119.070 0.256 0.000 2.821 275 H HA 0.813 5.368 4.556 -0.001 0.000 0.373 275 H C -1.210 174.279 175.328 0.268 0.000 1.165 275 H CA -0.852 55.366 56.048 0.283 0.000 1.154 275 H CB 2.114 32.055 29.762 0.298 0.000 1.765 275 H HN 0.048 nan 8.280 nan 0.000 0.549 276 V N 2.373 122.510 119.914 0.371 0.000 2.789 276 V HA 0.451 4.571 4.120 -0.001 0.000 0.311 276 V C -0.569 175.542 176.094 0.028 0.000 1.073 276 V CA -0.778 61.623 62.300 0.167 0.000 0.921 276 V CB 2.089 34.053 31.823 0.236 0.000 1.009 276 V HN 0.769 nan 8.190 nan 0.000 0.426 277 M N 4.521 124.054 119.600 -0.112 0.000 2.326 277 M HA 0.752 5.231 4.480 -0.001 0.000 0.292 277 M C -2.223 173.929 176.300 -0.247 0.000 1.081 277 M CA -0.442 54.750 55.300 -0.180 0.000 0.919 277 M CB 2.069 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 6.592 126.321 119.914 -0.307 0.000 2.409 278 V HA 0.652 4.771 4.120 -0.001 0.000 0.291 278 V C -0.198 175.817 176.094 -0.131 0.000 1.020 278 V CA -0.479 61.702 62.300 -0.198 0.000 0.848 278 V CB 1.307 33.031 31.823 -0.165 0.000 0.990 278 V HN 0.902 nan 8.190 nan 0.000 0.430 279 I N 1.303 121.815 120.570 -0.096 0.000 3.467 279 I HA 1.090 5.259 4.170 -0.001 0.000 0.314 279 I C 0.190 176.274 176.117 -0.055 0.000 1.177 279 I CA -0.866 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 0.056 108.829 108.800 -0.045 0.000 2.662 280 G HA2 0.054 4.013 3.960 -0.001 0.000 0.686 280 G HA3 0.054 4.013 3.960 -0.001 0.000 0.686 280 G C 0.394 175.272 174.900 -0.036 0.000 1.271 280 G CA -0.293 44.783 45.100 -0.040 0.000 0.816 280 G HN 1.494 nan 8.290 nan 0.000 0.608 281 G N -0.466 108.314 108.800 -0.035 0.000 2.479 281 G HA2 0.290 4.249 3.960 -0.001 0.000 0.220 281 G HA3 0.290 4.249 3.960 -0.001 0.000 0.220 281 G C 1.537 176.418 174.900 -0.030 0.000 1.115 281 G CA 1.627 46.708 45.100 -0.032 0.000 0.757 281 G HN 1.897 nan 8.290 nan 0.000 0.560 282 G N -0.154 108.627 108.800 -0.031 0.000 3.284 282 G HA2 0.394 4.354 3.960 -0.001 0.000 0.236 282 G HA3 0.394 4.354 3.960 -0.001 0.000 0.236 282 G C 1.535 176.419 174.900 -0.027 0.000 1.158 282 G CA 0.992 46.075 45.100 -0.029 0.000 0.774 282 G HN 0.466 nan 8.290 nan 0.000 0.545 283 A N 1.041 123.844 122.820 -0.028 0.000 1.908 283 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 283 A C 2.099 179.680 177.584 -0.006 0.000 1.181 283 A CA 2.052 54.075 52.037 -0.023 0.000 0.627 283 A CB -0.216 18.765 19.000 -0.031 0.000 0.818 283 A HN 0.321 nan 8.150 nan 0.000 0.445 284 E N 0.035 120.228 120.200 -0.011 0.000 2.153 284 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 284 E C 1.818 178.415 176.600 -0.006 0.000 0.988 284 E CA 0.915 57.310 56.400 -0.007 0.000 0.811 284 E CB -0.335 29.349 29.700 -0.026 0.000 0.746 284 E HN 0.660 nan 8.360 nan 0.000 0.466 285 L N 0.118 121.333 121.223 -0.014 0.000 2.291 285 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 285 L C 1.974 178.840 176.870 -0.006 0.000 1.120 285 L CA 0.836 55.668 54.840 -0.013 0.000 0.799 285 L CB -0.389 41.658 42.059 -0.019 0.000 0.925 285 L HN 0.263 nan 8.230 nan 0.000 0.446 286 I N -6.381 114.190 120.570 0.001 0.000 4.240 286 I HA 0.070 4.239 4.170 -0.001 0.000 0.331 286 I C 2.334 178.477 176.117 0.042 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 2.399 121.741 119.300 0.069 0.000 2.367 287 C HA -0.248 4.211 4.460 -0.001 0.000 0.276 287 C C 2.529 177.587 174.990 0.114 0.000 1.195 287 C CA 2.427 61.539 59.018 0.158 0.000 1.756 287 C CB -0.761 27.064 27.740 0.142 0.000 2.046 287 C HN 0.627 nan 8.230 nan 0.000 0.453 288 D N 0.395 120.815 120.400 0.034 0.000 2.097 288 D HA -0.085 4.554 4.640 -0.001 0.000 0.195 288 D C 2.436 178.724 176.300 -0.020 0.000 0.989 288 D CA 1.773 55.760 54.000 -0.022 0.000 0.827 288 D CB -0.653 40.135 40.800 -0.021 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 -0.139 4.180 4.320 -0.001 0.000 0.218 289 A C 2.517 180.124 177.584 0.039 0.000 1.175 289 A CA 1.969 54.015 52.037 0.015 0.000 0.628 289 A CB -0.736 18.265 19.000 0.002 0.000 0.814 289 A HN 0.255 nan 8.150 nan 0.000 0.444 290 V N -1.966 117.978 119.914 0.049 0.000 2.488 290 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 290 V C 2.137 178.288 176.094 0.095 0.000 1.046 290 V CA 2.304 64.659 62.300 0.091 0.000 1.053 290 V CB -0.797 31.105 31.823 0.130 0.000 0.679 290 V HN 0.500 nan 8.190 nan 0.000 0.458 291 K N 0.788 121.153 120.400 -0.058 0.000 2.057 291 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 291 K C 2.409 178.916 176.600 -0.154 0.000 1.049 291 K CA 2.003 58.090 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 -0.328 120.026 120.400 -0.076 0.000 2.057 292 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 292 K C 2.247 178.859 176.600 0.020 0.000 1.050 292 K CA 1.341 57.606 56.287 -0.037 0.000 0.935 292 K CB -0.214 32.275 32.500 -0.018 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 -0.020 0.000 2.395 293 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 293 H C 1.652 177.005 175.328 0.042 0.000 1.070 293 H CA 1.934 57.989 56.048 0.012 0.000 1.356 293 H CB 0.172 29.947 29.762 0.021 0.000 1.401 293 H HN 0.443 nan 8.280 nan 0.000 0.524 294 T N -1.694 112.984 114.554 0.206 0.000 3.054 294 T HA -0.007 4.342 4.350 -0.001 0.000 0.259 294 T C 0.923 175.669 174.700 0.078 0.000 1.092 294 T CA 0.439 62.668 62.100 0.215 0.000 1.121 294 T CB -0.074 68.992 68.868 0.331 0.000 0.912 294 T HN 0.434 nan 8.240 nan 0.000 0.489 295 Q N 0.316 120.120 119.800 0.006 0.000 2.457 295 Q HA -0.149 4.191 4.340 -0.001 0.000 0.283 295 Q C -0.267 175.712 176.000 -0.036 0.000 1.234 295 Q CA 0.264 56.041 55.803 -0.042 0.000 0.877 295 Q CB -2.089 26.616 28.738 -0.054 0.000 1.250 295 Q HN 0.743 nan 8.270 nan 0.000 0.481 296 I N 1.164 121.724 120.570 -0.016 0.000 2.532 296 I HA 0.199 4.368 4.170 -0.001 0.000 0.292 296 I C 1.021 177.100 176.117 -0.064 0.000 1.014 296 I CA -0.686 60.614 61.300 0.001 0.000 1.340 296 I CB 0.602 38.677 38.000 0.126 0.000 1.422 296 I HN 0.165 nan 8.210 nan 0.000 0.528 297 R N 4.883 125.345 120.500 -0.063 0.000 2.641 297 R HA 0.101 4.440 4.340 -0.001 0.000 0.269 297 R C 0.232 176.482 176.300 -0.083 0.000 1.074 297 R CA -0.602 55.449 56.100 -0.081 0.000 1.133 297 R CB 0.410 30.666 30.300 -0.073 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 4.418 4.640 -0.001 0.000 0.195 298 D C 1.456 177.681 176.300 -0.124 0.000 0.997 298 D CA 2.284 56.229 54.000 -0.091 0.000 0.840 298 D CB 0.088 40.838 40.800 -0.083 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 -0.117 0.000 2.516 299 E HA -0.088 4.261 4.350 -0.001 0.000 0.199 299 E C 1.420 177.902 176.600 -0.197 0.000 1.069 299 E CA 0.462 56.779 56.400 -0.138 0.000 0.876 299 E CB 0.130 29.801 29.700 -0.048 0.000 0.843 299 E HN -0.027 nan 8.360 nan 0.000 0.530 300 R N -0.335 120.050 120.500 -0.192 0.000 2.472 300 R HA 0.304 4.643 4.340 -0.001 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 30.531 30.300 -0.185 0.000 1.197 300 R HN 0.113 nan 8.270 nan 0.000 0.536 301 F N 0.382 120.000 119.950 -0.553 0.000 2.467 301 F HA 0.513 5.039 4.527 -0.002 0.000 0.336 301 F C -1.178 174.242 175.800 -0.633 0.000 1.123 301 F CA -1.407 56.375 58.000 -0.363 0.000 0.964 301 F CB 0.838 39.722 39.000 -0.193 0.000 1.136 301 F HN -0.206 nan 8.300 nan 0.000 0.447 302 F N 4.021 123.724 119.950 -0.411 0.000 2.551 302 F HA 0.550 5.076 4.527 -0.002 0.000 0.316 302 F C -0.390 175.175 175.800 -0.391 0.000 1.089 302 F CA -0.998 56.837 58.000 -0.275 0.000 0.915 302 F CB 2.143 41.049 39.000 -0.156 0.000 1.186 302 F HN 0.215 nan 8.300 nan 0.000 0.456 303 K N 1.103 121.487 120.400 -0.027 0.000 2.920 303 K HA 0.166 4.485 4.320 -0.001 0.000 0.175 303 K C 0.057 176.660 176.600 0.006 0.000 1.099 303 K CA -0.110 56.145 56.287 -0.052 0.000 0.939 303 K CB 1.056 33.544 32.500 -0.021 0.000 1.148 303 K HN 0.783 nan 8.250 nan 0.000 0.613 304 T N -2.413 112.146 114.554 0.008 0.000 3.380 304 T HA 0.052 4.401 4.350 -0.001 0.000 0.250 304 T C 0.500 175.197 174.700 -0.006 0.000 1.082 304 T CA -0.338 61.768 62.100 0.009 0.000 0.968 304 T CB -0.544 68.320 68.868 -0.006 0.000 1.027 304 T HN 0.094 nan 8.240 nan 0.000 0.575 305 N N 2.265 120.958 118.700 -0.012 0.000 2.447 305 N HA 0.189 4.928 4.740 -0.001 0.000 0.263 305 N C 0.764 176.273 175.510 -0.003 0.000 1.226 305 N CA 0.261 53.303 53.050 -0.013 0.000 0.906 305 N CB 0.486 38.962 38.487 -0.018 0.000 1.060 305 N HN 0.577 nan 8.380 nan 0.000 0.468 306 N N 0.152 118.852 118.700 0.001 0.000 2.631 306 N HA 0.083 4.823 4.740 -0.001 0.000 0.255 306 N C -0.718 174.803 175.510 0.019 0.000 1.037 306 N CA 0.008 53.064 53.050 0.010 0.000 0.919 306 N CB 0.322 38.817 38.487 0.013 0.000 1.708 306 N HN 0.523 nan 8.380 nan 0.000 0.530 307 S N -0.845 114.871 115.700 0.027 0.000 2.703 307 S HA 0.069 4.538 4.470 -0.001 0.000 0.273 307 S C 0.185 174.789 174.600 0.006 0.000 1.178 307 S CA -0.622 57.602 58.200 0.040 0.000 0.838 307 S CB 1.087 64.353 63.200 0.110 0.000 1.178 307 S HN 0.294 nan 8.310 nan 0.000 0.494 308 Q N -0.298 119.472 119.800 -0.050 0.000 2.364 308 Q HA -0.038 4.301 4.340 -0.001 0.000 0.207 308 Q C 0.540 176.379 176.000 -0.268 0.000 0.970 308 Q CA 1.387 57.073 55.803 -0.194 0.000 0.888 308 Q CB -0.807 27.739 28.738 -0.319 0.000 0.951 308 Q HN 0.795 nan 8.270 nan 0.000 0.469 309 Y N 1.382 121.665 120.300 -0.029 0.000 2.490 309 Y HA 0.050 4.599 4.550 -0.001 0.000 0.281 309 Y C 1.180 177.061 175.900 -0.032 0.000 1.174 309 Y CA -0.069 58.011 58.100 -0.033 0.000 1.295 309 Y CB 0.245 38.675 38.460 -0.051 0.000 1.062 309 Y HN 0.103 nan 8.280 nan 0.000 0.522 310 D N 0.617 121.063 120.400 0.076 0.000 2.126 310 D HA -0.250 4.390 4.640 -0.001 0.000 0.190 310 D C 2.238 178.557 176.300 0.030 0.000 1.001 310 D CA 1.251 55.275 54.000 0.041 0.000 0.841 310 D CB -0.332 40.474 40.800 0.010 0.000 0.949 310 D HN 0.329 nan 8.370 nan 0.000 0.446 311 L N 0.369 121.601 121.223 0.015 0.000 1.970 311 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 311 L C 2.492 179.380 176.870 0.030 0.000 1.071 311 L CA 1.260 56.106 54.840 0.010 0.000 0.751 311 L CB -0.422 41.635 42.059 -0.003 0.000 0.889 311 L HN -0.040 nan 8.230 nan 0.000 0.432 312 V N 0.365 120.316 119.914 0.061 0.000 2.490 312 V HA -0.302 3.817 4.120 -0.001 0.000 0.250 312 V C 2.223 178.354 176.094 0.060 0.000 1.061 312 V CA 2.335 64.694 62.300 0.099 0.000 1.064 312 V CB -0.500 31.419 31.823 0.161 0.000 0.670 312 V HN 0.637 nan 8.190 nan 0.000 0.461 313 N N 0.549 119.280 118.700 0.052 0.000 2.142 313 N HA -0.054 4.685 4.740 -0.001 0.000 0.186 313 N C 1.840 177.359 175.510 0.016 0.000 1.023 313 N CA 1.882 54.942 53.050 0.016 0.000 0.852 313 N CB -0.697 37.802 38.487 0.020 0.000 0.998 313 N HN 0.453 nan 8.380 nan 0.000 0.424 314 G N 0.196 109.001 108.800 0.009 0.000 2.422 314 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 314 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 314 G C 1.514 176.339 174.900 -0.125 0.000 1.146 314 G CA 0.814 45.910 45.100 -0.007 0.000 0.769 314 G HN 0.316 nan 8.290 nan 0.000 0.547 315 M N -0.929 118.605 119.600 -0.110 0.000 2.117 315 M HA -0.014 4.465 4.480 -0.001 0.000 0.262 315 M C 2.337 178.332 176.300 -0.508 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 0.332 nan 8.290 nan 0.000 0.408 316 Y N 1.318 121.099 120.300 -0.865 0.000 2.145 316 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 316 Y C 1.867 177.326 175.900 -0.736 0.000 1.145 316 Y CA 1.675 58.935 58.100 -1.399 0.000 1.148 316 Y CB -0.368 37.644 38.460 -0.746 0.000 0.981 316 Y HN 0.077 nan 8.280 nan 0.000 0.507 317 L N -0.358 120.630 121.223 -0.392 0.000 2.079 317 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 317 L C 2.385 179.033 176.870 -0.370 0.000 1.081 317 L CA 1.481 56.158 54.840 -0.271 0.000 0.752 317 L CB -0.584 41.520 42.059 0.076 0.000 0.896 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 I N -0.485 119.749 120.570 -0.561 0.000 2.286 318 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 318 I C 2.043 177.975 176.117 -0.308 0.000 1.104 318 I CA 1.543 62.468 61.300 -0.624 0.000 1.397 318 I CB -0.424 37.204 38.000 -0.621 0.000 1.072 318 I HN 0.268 nan 8.210 nan 0.000 0.417 319 G N -0.350 108.321 108.800 -0.214 0.000 3.441 319 G HA2 0.071 4.030 3.960 -0.001 0.000 0.263 319 G HA3 0.071 4.030 3.960 -0.001 0.000 0.263 319 G C 0.369 175.370 174.900 0.168 0.000 1.014 319 G CA -0.392 44.732 45.100 0.040 0.000 0.833 319 G HN 0.297 nan 8.290 nan 0.000 0.514 320 N N 0.000 118.576 118.700 -0.207 0.000 1.763 320 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 320 N CA 0.000 52.901 53.050 -0.248 0.000 0.885 320 N CB 0.000 37.949 38.487 -0.896 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667