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 1mcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N 0.035 115.757 115.700 0.037 0.000 3.399 2 S HA 0.389 4.859 4.470 0.000 0.000 0.267 2 S C 0.820 175.443 174.600 0.038 0.000 1.088 2 S CA 0.360 58.587 58.200 0.045 0.000 1.306 2 S CB -0.816 62.407 63.200 0.038 0.000 1.601 2 S HN 0.727 nan 8.310 nan 0.000 0.558 3 A N 1.989 124.832 122.820 0.039 0.000 2.548 3 A HA 0.477 4.797 4.320 0.000 0.000 0.236 3 A C 0.020 177.613 177.584 0.015 0.000 1.246 3 A CA -0.138 51.910 52.037 0.020 0.000 0.993 3 A CB 0.427 19.429 19.000 0.004 0.000 1.209 3 A HN 0.520 nan 8.150 nan 0.000 0.570 4 L N 1.438 122.677 121.223 0.026 0.000 2.325 4 L HA 0.497 4.837 4.340 0.000 0.000 0.281 4 L C -0.399 176.492 176.870 0.034 0.000 1.004 4 L CA 0.274 55.124 54.840 0.016 0.000 0.823 4 L CB 1.982 44.033 42.059 -0.013 0.000 1.236 4 L HN 0.112 nan 8.230 nan 0.000 0.415 5 T N 2.686 117.259 114.554 0.032 0.000 2.837 5 T HA 0.670 5.020 4.350 0.000 0.000 0.285 5 T C -0.389 174.341 174.700 0.049 0.000 0.984 5 T CA -0.708 61.415 62.100 0.039 0.000 1.049 5 T CB 1.277 70.164 68.868 0.032 0.000 0.947 5 T HN 0.465 nan 8.240 nan 0.000 0.472 6 Q N 1.741 121.571 119.800 0.051 0.000 2.423 6 Q HA 0.415 4.755 4.340 0.000 0.000 0.278 6 Q C -2.684 173.336 176.000 0.032 0.000 1.097 6 Q CA -2.565 53.276 55.803 0.063 0.000 0.809 6 Q CB 1.843 30.633 28.738 0.086 0.000 1.391 6 Q HN 0.374 nan 8.270 nan 0.000 0.428 7 P HA -0.056 nan 4.420 nan 0.000 0.262 7 P C -2.125 175.161 177.300 -0.023 0.000 1.182 7 P CA -0.702 62.392 63.100 -0.010 0.000 0.761 7 P CB 0.233 31.919 31.700 -0.024 0.000 0.795 8 P HA -0.119 nan 4.420 nan 0.000 0.216 8 P C 0.502 177.767 177.300 -0.058 0.000 1.153 8 P CA 1.598 64.680 63.100 -0.030 0.000 0.858 8 P CB 0.329 32.024 31.700 -0.009 0.000 0.789 9 S N -1.467 114.169 115.700 -0.106 0.000 2.668 9 S HA 0.670 5.140 4.470 0.000 0.000 0.277 9 S C -1.468 173.047 174.600 -0.142 0.000 1.170 9 S CA -0.613 57.501 58.200 -0.143 0.000 0.994 9 S CB 0.814 63.874 63.200 -0.235 0.000 1.051 9 S HN 0.129 nan 8.310 nan 0.000 0.484 10 A N 3.095 125.853 122.820 -0.103 0.000 2.371 10 A HA 0.940 5.260 4.320 0.000 0.000 0.311 10 A C -0.205 177.333 177.584 -0.076 0.000 1.068 10 A CA -0.431 51.550 52.037 -0.093 0.000 0.744 10 A CB 1.495 20.440 19.000 -0.092 0.000 1.239 10 A HN 1.542 nan 8.150 nan 0.000 0.435 11 S N 0.627 116.289 115.700 -0.063 0.000 2.625 11 S HA 0.970 5.440 4.470 0.000 0.000 0.271 11 S C -0.272 174.320 174.600 -0.014 0.000 1.161 11 S CA -0.152 58.028 58.200 -0.033 0.000 0.820 11 S CB 1.325 64.503 63.200 -0.037 0.000 1.137 11 S HN 2.435 nan 8.310 nan 0.000 0.470 12 G N 0.125 108.932 108.800 0.011 0.000 2.441 12 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 12 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 12 G C -1.379 173.541 174.900 0.034 0.000 1.393 12 G CA -0.492 44.616 45.100 0.015 0.000 0.796 12 G HN 1.104 nan 8.290 nan 0.000 0.494 13 S N -0.038 115.678 115.700 0.027 0.000 2.651 13 S HA 0.579 5.049 4.470 0.000 0.000 0.291 13 S C 0.137 174.747 174.600 0.017 0.000 1.141 13 S CA -0.818 57.401 58.200 0.031 0.000 1.027 13 S CB 1.421 64.639 63.200 0.030 0.000 1.043 13 S HN 0.553 nan 8.310 nan 0.000 0.530 14 L N 2.657 123.892 121.223 0.020 0.000 2.780 14 L HA 0.137 4.477 4.340 0.000 0.000 0.275 14 L C 1.546 178.414 176.870 -0.003 0.000 1.153 14 L CA 1.689 56.535 54.840 0.010 0.000 0.993 14 L CB -1.288 40.780 42.059 0.014 0.000 1.319 14 L HN 1.218 nan 8.230 nan 0.000 0.479 15 G N 2.655 111.445 108.800 -0.016 0.000 2.284 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 15 G C 0.421 175.301 174.900 -0.034 0.000 0.998 15 G CA -0.351 44.733 45.100 -0.026 0.000 0.651 15 G HN 0.515 nan 8.290 nan 0.000 0.489 16 Q N 0.490 120.274 119.800 -0.027 0.000 2.318 16 Q HA 0.620 4.960 4.340 0.000 0.000 0.222 16 Q C -0.408 175.562 176.000 -0.050 0.000 1.003 16 Q CA 0.271 56.055 55.803 -0.031 0.000 0.936 16 Q CB 1.080 29.806 28.738 -0.020 0.000 1.204 16 Q HN 0.274 nan 8.270 nan 0.000 0.524 17 S N 0.857 116.522 115.700 -0.057 0.000 2.640 17 S HA 0.367 4.837 4.470 0.000 0.000 0.320 17 S C -0.653 173.899 174.600 -0.081 0.000 1.097 17 S CA -0.781 57.371 58.200 -0.080 0.000 1.092 17 S CB 1.270 64.421 63.200 -0.082 0.000 0.988 17 S HN 0.483 nan 8.310 nan 0.000 0.470 18 V N 2.865 122.721 119.914 -0.097 0.000 2.743 18 V HA 0.740 4.860 4.120 0.000 0.000 0.301 18 V C -0.232 175.779 176.094 -0.139 0.000 1.057 18 V CA 0.057 62.294 62.300 -0.105 0.000 1.006 18 V CB 1.604 33.367 31.823 -0.100 0.000 1.024 18 V HN 0.788 nan 8.190 nan 0.000 0.473 19 T N 6.776 121.253 114.554 -0.129 0.000 2.888 19 T HA 0.688 5.038 4.350 0.000 0.000 0.284 19 T C -0.422 174.184 174.700 -0.157 0.000 1.017 19 T CA -0.202 61.807 62.100 -0.151 0.000 1.022 19 T CB 1.245 70.050 68.868 -0.105 0.000 1.013 19 T HN 0.656 nan 8.240 nan 0.000 0.465 20 I N 2.147 122.593 120.570 -0.207 0.000 2.545 20 I HA 0.444 4.614 4.170 0.000 0.000 0.292 20 I C -0.065 176.045 176.117 -0.012 0.000 1.040 20 I CA -0.711 60.510 61.300 -0.133 0.000 1.068 20 I CB 2.212 40.079 38.000 -0.221 0.000 1.251 20 I HN 0.656 nan 8.210 nan 0.000 0.424 21 S N 3.353 119.124 115.700 0.118 0.000 2.648 21 S HA 0.575 5.045 4.470 0.000 0.000 0.305 21 S C -0.800 173.962 174.600 0.269 0.000 1.094 21 S CA -0.804 57.512 58.200 0.193 0.000 0.983 21 S CB 2.206 65.464 63.200 0.097 0.000 1.101 21 S HN 0.747 nan 8.310 nan 0.000 0.514 22 c N 2.742 121.482 118.600 0.235 0.000 3.287 22 c HA 0.521 5.091 4.570 0.000 0.000 0.260 22 c C -0.037 174.098 174.090 0.075 0.000 1.133 22 c CA -0.427 55.977 56.329 0.125 0.000 1.402 22 c CB -1.240 41.271 42.510 0.001 0.000 1.832 22 c HN 0.902 nan 8.230 nan 0.000 0.509 23 T N 3.161 117.753 114.554 0.063 0.000 3.176 23 T HA 0.449 4.799 4.350 0.000 0.000 0.301 23 T C 0.846 175.564 174.700 0.029 0.000 1.115 23 T CA 0.033 62.160 62.100 0.044 0.000 1.027 23 T CB 0.497 69.388 68.868 0.039 0.000 1.063 23 T HN 0.932 nan 8.240 nan 0.000 0.669 24 G N 2.489 111.303 108.800 0.023 0.000 2.503 24 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 24 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 24 G C 0.753 175.659 174.900 0.009 0.000 1.214 24 G CA -0.626 44.480 45.100 0.009 0.000 0.839 24 G HN 0.624 nan 8.290 nan 0.000 0.559 25 T N -0.255 114.300 114.554 0.002 0.000 5.430 25 T HA -0.015 4.335 4.350 0.000 0.000 0.400 25 T C 2.284 176.982 174.700 -0.003 0.000 0.998 25 T CA 0.991 63.092 62.100 0.001 0.000 0.892 25 T CB -0.751 68.116 68.868 -0.002 0.000 1.448 25 T HN 0.534 nan 8.240 nan 0.000 0.414 26 S N 0.236 115.931 115.700 -0.009 0.000 2.419 26 S HA 0.040 4.510 4.470 0.000 0.000 0.235 26 S C 1.346 175.935 174.600 -0.019 0.000 1.019 26 S CA 0.704 58.897 58.200 -0.011 0.000 0.982 26 S CB -0.993 62.199 63.200 -0.014 0.000 0.789 26 S HN 0.915 nan 8.310 nan 0.000 0.490 27 S N 1.436 117.117 115.700 -0.033 0.000 3.160 27 S HA -0.237 4.233 4.470 0.000 0.000 0.634 27 S C -1.029 173.517 174.600 -0.089 0.000 2.861 27 S CA 1.147 59.313 58.200 -0.057 0.000 3.097 27 S CB -1.194 61.996 63.200 -0.017 0.000 0.331 27 S HN 0.750 nan 8.310 nan 0.000 1.767 28 D N 1.025 121.343 120.400 -0.137 0.000 3.133 28 D HA 0.398 5.038 4.640 0.000 0.000 0.288 28 D C -0.355 175.919 176.300 -0.045 0.000 1.346 28 D CA -0.195 53.657 54.000 -0.247 0.000 0.934 28 D CB 0.294 40.645 40.800 -0.748 0.000 1.042 28 D HN 0.476 nan 8.370 nan 0.000 0.506 29 V N -0.651 119.262 119.914 -0.001 0.000 2.385 29 V HA 0.755 4.875 4.120 0.000 0.000 0.269 29 V C 1.075 177.190 176.094 0.035 0.000 1.043 29 V CA -0.384 61.942 62.300 0.043 0.000 0.906 29 V CB 1.211 33.050 31.823 0.025 0.000 0.995 29 V HN 0.385 nan 8.190 nan 0.000 0.467 30 G N 2.595 111.429 108.800 0.056 0.000 2.448 30 G HA2 0.587 4.547 3.960 0.000 0.000 0.205 30 G HA3 0.587 4.547 3.960 0.000 0.000 0.205 30 G C 0.458 175.376 174.900 0.030 0.000 1.409 30 G CA 0.312 45.433 45.100 0.034 0.000 0.562 30 G HN 1.477 nan 8.290 nan 0.000 1.078 31 G N -0.468 108.361 108.800 0.048 0.000 2.374 31 G HA2 0.374 4.334 3.960 0.000 0.000 0.298 31 G HA3 0.374 4.334 3.960 0.000 0.000 0.298 31 G C -2.127 172.790 174.900 0.029 0.000 2.674 31 G CA -0.501 44.607 45.100 0.013 0.000 0.775 31 G HN 0.354 nan 8.290 nan 0.000 0.437 32 Y N 2.473 122.740 120.300 -0.056 0.000 2.335 32 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 32 Y C 0.469 176.319 175.900 -0.084 0.000 0.977 32 Y CA -1.306 56.755 58.100 -0.064 0.000 1.114 32 Y CB 1.610 40.051 38.460 -0.032 0.000 1.182 32 Y HN 0.455 nan 8.280 nan 0.000 0.463 33 N N 4.788 122.626 118.700 -1.437 0.000 2.217 33 N HA 0.001 4.741 4.740 0.000 0.000 0.239 33 N C -1.445 173.598 175.510 -0.777 0.000 1.330 33 N CA 0.217 52.756 53.050 -0.850 0.000 0.838 33 N CB 0.683 38.861 38.487 -0.515 0.000 1.287 33 N HN 0.501 nan 8.380 nan 0.000 0.498 34 Y N 1.479 121.195 120.300 -0.974 0.000 2.850 34 Y HA 0.348 4.898 4.550 0.000 0.000 0.360 34 Y C 0.329 176.159 175.900 -0.116 0.000 1.174 34 Y CA -0.659 57.280 58.100 -0.269 0.000 1.373 34 Y CB 0.113 38.573 38.460 0.000 0.000 1.487 34 Y HN -0.246 nan 8.280 nan 0.000 0.553 35 V N 0.394 120.275 119.914 -0.056 0.000 2.567 35 V HA 0.610 4.730 4.120 0.000 0.000 0.289 35 V C 0.194 176.204 176.094 -0.140 0.000 1.049 35 V CA -0.587 61.653 62.300 -0.099 0.000 0.969 35 V CB 1.704 33.465 31.823 -0.104 0.000 0.995 35 V HN 0.460 nan 8.190 nan 0.000 0.471 36 S N 2.520 118.045 115.700 -0.290 0.000 2.572 36 S HA 0.629 5.099 4.470 0.000 0.000 0.274 36 S C -1.727 172.608 174.600 -0.442 0.000 1.150 36 S CA -0.589 57.450 58.200 -0.268 0.000 0.944 36 S CB 0.911 63.960 63.200 -0.252 0.000 1.071 36 S HN 0.604 nan 8.310 nan 0.000 0.479 37 W N 3.503 124.674 121.300 -0.215 0.000 2.496 37 W HA 0.644 5.304 4.660 0.000 0.000 0.327 37 W C -0.954 175.376 176.519 -0.316 0.000 1.086 37 W CA -0.437 56.845 57.345 -0.106 0.000 1.222 37 W CB 0.901 30.357 29.460 -0.008 0.000 1.304 37 W HN 0.542 nan 8.180 nan 0.000 0.547 38 Y N 1.107 121.627 120.300 0.366 0.000 2.485 38 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 38 Y C -0.218 175.746 175.900 0.105 0.000 0.998 38 Y CA -1.531 56.707 58.100 0.230 0.000 1.059 38 Y CB 1.963 40.591 38.460 0.280 0.000 1.234 38 Y HN 0.379 nan 8.280 nan 0.000 0.461 39 Q N 1.910 121.700 119.800 -0.017 0.000 2.327 39 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 39 Q C -1.476 174.349 176.000 -0.291 0.000 1.022 39 Q CA -0.899 54.564 55.803 -0.566 0.000 0.773 39 Q CB 2.209 30.432 28.738 -0.858 0.000 1.251 39 Q HN 0.690 nan 8.270 nan 0.000 0.457 40 Q N 2.530 122.191 119.800 -0.232 0.000 2.342 40 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 40 Q C -1.141 174.779 176.000 -0.134 0.000 1.038 40 Q CA -0.699 55.057 55.803 -0.079 0.000 0.832 40 Q CB 1.268 30.060 28.738 0.091 0.000 1.323 40 Q HN 0.782 nan 8.270 nan 0.000 0.448 41 H N 0.965 120.039 119.070 0.005 0.000 2.754 41 H HA 0.421 4.977 4.556 0.000 0.000 0.352 41 H C -0.617 174.728 175.328 0.027 0.000 1.213 41 H CA -0.252 55.805 56.048 0.015 0.000 1.244 41 H CB 1.806 31.577 29.762 0.015 0.000 1.843 41 H HN 0.875 nan 8.280 nan 0.000 0.587 42 A N 0.721 123.662 122.820 0.202 0.000 3.456 42 A HA 0.133 4.453 4.320 0.000 0.000 0.289 42 A C 1.522 179.149 177.584 0.072 0.000 2.118 42 A CA 1.333 53.431 52.037 0.101 0.000 1.346 42 A CB -1.884 17.149 19.000 0.055 0.000 0.807 42 A HN 1.049 nan 8.150 nan 0.000 0.559 43 G N 0.371 109.212 108.800 0.068 0.000 2.179 43 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 43 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 43 G C 0.416 175.341 174.900 0.041 0.000 0.977 43 G CA 1.154 46.280 45.100 0.043 0.000 0.641 43 G HN 1.344 nan 8.290 nan 0.000 0.533 44 K N 0.280 120.720 120.400 0.067 0.000 2.525 44 K HA 0.834 5.154 4.320 0.000 0.000 0.262 44 K C 0.482 177.111 176.600 0.048 0.000 1.049 44 K CA 0.118 56.442 56.287 0.062 0.000 0.961 44 K CB 0.572 33.125 32.500 0.089 0.000 1.258 44 K HN 1.228 nan 8.250 nan 0.000 0.501 45 A N -0.407 122.437 122.820 0.040 0.000 2.435 45 A HA 0.590 4.910 4.320 0.000 0.000 0.296 45 A C -2.671 174.928 177.584 0.027 0.000 1.147 45 A CA -2.136 49.909 52.037 0.014 0.000 0.775 45 A CB 0.841 19.840 19.000 -0.003 0.000 1.340 45 A HN 0.640 nan 8.150 nan 0.000 0.427 46 P HA 0.251 nan 4.420 nan 0.000 0.264 46 P C -0.948 176.427 177.300 0.125 0.000 1.193 46 P CA 0.285 63.434 63.100 0.082 0.000 0.763 46 P CB 0.275 32.023 31.700 0.080 0.000 0.810 47 K N 3.309 123.774 120.400 0.108 0.000 2.450 47 K HA 0.374 4.694 4.320 0.000 0.000 0.257 47 K C -1.043 175.588 176.600 0.052 0.000 0.953 47 K CA -0.787 55.541 56.287 0.069 0.000 0.844 47 K CB 0.719 33.230 32.500 0.018 0.000 1.103 47 K HN 0.056 nan 8.250 nan 0.000 0.429 48 V N 6.214 126.144 119.914 0.026 0.000 2.788 48 V HA 0.014 4.134 4.120 0.000 0.000 0.307 48 V C 1.153 177.204 176.094 -0.072 0.000 1.069 48 V CA 0.784 62.995 62.300 -0.149 0.000 1.173 48 V CB 0.141 31.852 31.823 -0.186 0.000 0.925 48 V HN 0.933 nan 8.190 nan 0.000 0.492 49 I N 1.615 122.145 120.570 -0.067 0.000 4.655 49 I HA 0.501 4.671 4.170 0.000 0.000 0.333 49 I C 0.008 176.143 176.117 0.029 0.000 1.312 49 I CA 0.418 61.684 61.300 -0.056 0.000 1.270 49 I CB 0.829 38.680 38.000 -0.249 0.000 1.318 49 I HN 0.282 nan 8.210 nan 0.000 0.456 50 I N 1.445 122.073 120.570 0.097 0.000 2.842 50 I HA 0.439 4.609 4.170 0.000 0.000 0.297 50 I C -1.383 174.846 176.117 0.188 0.000 1.380 50 I CA -0.598 60.791 61.300 0.149 0.000 1.018 50 I CB 2.300 40.423 38.000 0.206 0.000 1.311 50 I HN 0.255 nan 8.210 nan 0.000 0.439 51 Y N 1.479 121.786 120.300 0.012 0.000 2.689 51 Y HA 0.622 5.172 4.550 0.000 0.000 0.333 51 Y C 0.292 176.195 175.900 0.004 0.000 1.190 51 Y CA -1.475 56.608 58.100 -0.028 0.000 1.063 51 Y CB 0.591 39.022 38.460 -0.049 0.000 1.294 51 Y HN 0.612 nan 8.280 nan 0.000 0.466 52 E N 0.751 120.999 120.200 0.079 0.000 2.238 52 E HA -0.196 4.154 4.350 0.000 0.000 0.219 52 E C 0.349 176.869 176.600 -0.133 0.000 1.275 52 E CA 1.516 57.903 56.400 -0.022 0.000 0.714 52 E CB -1.234 28.436 29.700 -0.049 0.000 1.154 52 E HN 1.081 nan 8.360 nan 0.000 0.363 53 V N -1.778 118.091 119.914 -0.075 0.000 0.481 53 V HA -0.545 3.575 4.120 0.000 0.000 0.092 53 V C 1.427 177.514 176.094 -0.011 0.000 2.400 53 V CA 2.722 65.000 62.300 -0.036 0.000 3.646 53 V CB -1.309 30.465 31.823 -0.081 0.000 0.927 53 V HN 0.837 nan 8.190 nan 0.000 0.973 54 N N -1.216 117.423 118.700 -0.101 0.000 2.118 54 N HA 0.109 4.849 4.740 0.000 0.000 0.226 54 N C 0.170 175.582 175.510 -0.164 0.000 1.305 54 N CA -0.341 52.656 53.050 -0.088 0.000 0.890 54 N CB 0.691 39.139 38.487 -0.065 0.000 1.118 54 N HN 0.546 nan 8.380 nan 0.000 0.511 55 K N 2.426 122.619 120.400 -0.345 0.000 2.284 55 K HA 0.155 4.475 4.320 0.000 0.000 0.287 55 K C -0.105 176.206 176.600 -0.481 0.000 1.081 55 K CA -0.522 55.457 56.287 -0.513 0.000 0.910 55 K CB 1.195 33.144 32.500 -0.920 0.000 1.088 55 K HN 0.260 nan 8.250 nan 0.000 0.478 56 R N 4.336 124.758 120.500 -0.130 0.000 2.410 56 R HA 0.346 4.686 4.340 0.000 0.000 0.288 56 R C -2.353 174.073 176.300 0.210 0.000 1.051 56 R CA -1.473 54.665 56.100 0.063 0.000 1.021 56 R CB 0.507 30.854 30.300 0.079 0.000 1.032 56 R HN 0.284 nan 8.270 nan 0.000 0.481 57 P HA 0.073 nan 4.420 nan 0.000 0.276 57 P C -0.712 176.669 177.300 0.135 0.000 1.244 57 P CA -0.483 62.765 63.100 0.247 0.000 0.801 57 P CB 1.037 32.821 31.700 0.140 0.000 1.006 58 S N 0.068 115.827 115.700 0.099 0.000 2.515 58 S HA 0.376 4.846 4.470 0.000 0.000 0.285 58 S C 1.337 175.975 174.600 0.063 0.000 1.265 58 S CA 1.280 59.523 58.200 0.071 0.000 1.079 58 S CB -0.697 62.535 63.200 0.053 0.000 0.877 58 S HN 0.884 nan 8.310 nan 0.000 0.493 59 G N 2.655 111.496 108.800 0.069 0.000 2.436 59 G HA2 -0.220 3.741 3.960 0.000 0.000 0.204 59 G HA3 -0.220 3.741 3.960 0.000 0.000 0.204 59 G C -0.005 174.954 174.900 0.099 0.000 1.026 59 G CA -0.242 44.901 45.100 0.072 0.000 0.658 59 G HN 0.757 nan 8.290 nan 0.000 0.499 60 V N 3.978 123.961 119.914 0.115 0.000 2.637 60 V HA 0.473 4.593 4.120 0.000 0.000 0.296 60 V C -1.296 174.898 176.094 0.167 0.000 1.046 60 V CA -0.789 61.613 62.300 0.170 0.000 1.066 60 V CB 0.972 32.893 31.823 0.164 0.000 0.968 60 V HN 0.395 nan 8.190 nan 0.000 0.483 61 P HA 0.264 nan 4.420 nan 0.000 0.286 61 P C -0.229 177.128 177.300 0.095 0.000 1.269 61 P CA -0.521 62.647 63.100 0.113 0.000 0.787 61 P CB 0.901 32.640 31.700 0.065 0.000 0.920 62 D N 1.731 122.155 120.400 0.041 0.000 2.407 62 D HA -0.149 4.491 4.640 0.000 0.000 0.234 62 D C 1.619 177.894 176.300 -0.040 0.000 1.029 62 D CA 0.382 54.394 54.000 0.020 0.000 0.937 62 D CB -0.382 40.421 40.800 0.006 0.000 0.882 62 D HN 0.283 nan 8.370 nan 0.000 0.531 63 R N -0.726 119.704 120.500 -0.117 0.000 2.117 63 R HA -0.072 4.268 4.340 0.000 0.000 0.243 63 R C -0.013 176.095 176.300 -0.320 0.000 1.143 63 R CA 0.730 56.661 56.100 -0.282 0.000 0.968 63 R CB -0.101 29.910 30.300 -0.481 0.000 0.863 63 R HN 0.154 nan 8.270 nan 0.000 0.444 64 F N -0.428 119.496 119.950 -0.044 0.000 2.371 64 F HA 0.271 4.798 4.527 0.000 0.000 0.329 64 F C 0.211 175.953 175.800 -0.097 0.000 1.107 64 F CA -0.237 57.716 58.000 -0.079 0.000 1.137 64 F CB 1.753 40.731 39.000 -0.036 0.000 1.214 64 F HN -0.147 nan 8.300 nan 0.000 0.536 65 S N -0.169 115.567 115.700 0.059 0.000 2.537 65 S HA 0.763 5.233 4.470 0.000 0.000 0.270 65 S C -0.474 174.057 174.600 -0.114 0.000 1.142 65 S CA -1.052 57.129 58.200 -0.031 0.000 0.870 65 S CB 1.707 64.877 63.200 -0.050 0.000 1.112 65 S HN 0.912 nan 8.310 nan 0.000 0.466 66 G N 0.119 108.881 108.800 -0.064 0.000 2.432 66 G HA2 0.740 4.700 3.960 0.000 0.000 0.331 66 G HA3 0.740 4.700 3.960 0.000 0.000 0.331 66 G C -0.909 174.001 174.900 0.015 0.000 1.170 66 G CA -0.599 44.494 45.100 -0.012 0.000 0.943 66 G HN 0.698 nan 8.290 nan 0.000 0.483 67 S N -0.630 115.122 115.700 0.087 0.000 2.611 67 S HA 0.772 5.242 4.470 0.000 0.000 0.268 67 S C -1.337 173.318 174.600 0.092 0.000 1.156 67 S CA -0.761 57.472 58.200 0.056 0.000 0.817 67 S CB 2.083 65.293 63.200 0.016 0.000 1.122 67 S HN 0.838 nan 8.310 nan 0.000 0.466 68 K N 0.712 121.139 120.400 0.046 0.000 2.589 68 K HA 0.599 4.919 4.320 0.000 0.000 0.265 68 K C -1.989 174.624 176.600 0.020 0.000 0.935 68 K CA -0.382 55.932 56.287 0.045 0.000 0.850 68 K CB 1.728 34.249 32.500 0.035 0.000 1.372 68 K HN 0.530 nan 8.250 nan 0.000 0.420 69 S N 0.958 116.674 115.700 0.026 0.000 2.547 69 S HA 0.528 4.998 4.470 0.000 0.000 0.281 69 S C 0.512 175.124 174.600 0.021 0.000 1.118 69 S CA -0.084 58.125 58.200 0.016 0.000 0.947 69 S CB 1.612 64.820 63.200 0.013 0.000 1.053 69 S HN 0.990 nan 8.310 nan 0.000 0.482 70 G N 3.861 112.670 108.800 0.016 0.000 3.346 70 G HA2 -0.430 3.530 3.960 0.000 0.000 0.366 70 G HA3 -0.430 3.530 3.960 0.000 0.000 0.366 70 G C 0.553 175.471 174.900 0.029 0.000 1.891 70 G CA 2.167 47.279 45.100 0.019 0.000 2.071 70 G HN 0.744 nan 8.290 nan 0.000 0.902 71 N N -1.515 117.203 118.700 0.030 0.000 2.145 71 N HA 0.325 5.065 4.740 0.000 0.000 0.219 71 N C -0.048 175.486 175.510 0.041 0.000 1.266 71 N CA 0.676 53.746 53.050 0.034 0.000 0.902 71 N CB 1.371 39.873 38.487 0.025 0.000 1.078 71 N HN 0.410 nan 8.380 nan 0.000 0.513 72 T N 0.443 115.024 114.554 0.046 0.000 2.809 72 T HA 0.716 5.066 4.350 0.000 0.000 0.284 72 T C -0.675 174.077 174.700 0.087 0.000 0.992 72 T CA -0.601 61.538 62.100 0.065 0.000 0.957 72 T CB 0.831 69.733 68.868 0.057 0.000 0.942 72 T HN 0.169 nan 8.240 nan 0.000 0.439 73 A N 3.638 126.536 122.820 0.130 0.000 2.257 73 A HA 0.856 5.176 4.320 0.000 0.000 0.289 73 A C 0.043 177.819 177.584 0.321 0.000 1.095 73 A CA -0.432 51.735 52.037 0.217 0.000 0.836 73 A CB 0.734 19.862 19.000 0.213 0.000 1.111 73 A HN 0.762 nan 8.150 nan 0.000 0.497 74 S N -1.240 114.671 115.700 0.351 0.000 2.564 74 S HA 0.667 5.137 4.470 0.000 0.000 0.274 74 S C -1.532 172.936 174.600 -0.219 0.000 1.124 74 S CA -0.369 57.901 58.200 0.116 0.000 0.869 74 S CB 1.552 64.755 63.200 0.004 0.000 1.105 74 S HN 1.005 nan 8.310 nan 0.000 0.472 75 L N 2.262 123.124 121.223 -0.602 0.000 2.482 75 L HA 0.642 4.982 4.340 0.000 0.000 0.269 75 L C -1.212 175.380 176.870 -0.464 0.000 0.967 75 L CA 0.171 54.480 54.840 -0.885 0.000 0.851 75 L CB 1.828 42.836 42.059 -1.752 0.000 1.242 75 L HN 0.684 nan 8.230 nan 0.000 0.404 76 T N 3.662 118.043 114.554 -0.287 0.000 2.792 76 T HA 0.526 4.876 4.350 0.000 0.000 0.280 76 T C -0.386 174.236 174.700 -0.131 0.000 0.990 76 T CA -0.524 61.465 62.100 -0.185 0.000 0.960 76 T CB 1.664 70.451 68.868 -0.135 0.000 0.939 76 T HN 0.284 nan 8.240 nan 0.000 0.439 77 V N 3.521 123.345 119.914 -0.149 0.000 2.218 77 V HA 0.123 4.243 4.120 0.000 0.000 0.261 77 V C 1.139 177.108 176.094 -0.208 0.000 1.142 77 V CA -0.398 61.783 62.300 -0.199 0.000 0.965 77 V CB 0.087 31.827 31.823 -0.137 0.000 1.190 77 V HN 1.071 nan 8.190 nan 0.000 0.478 78 S N 2.454 118.027 115.700 -0.211 0.000 2.584 78 S HA 0.057 4.527 4.470 0.000 0.000 0.240 78 S C 1.208 175.724 174.600 -0.140 0.000 0.975 78 S CA 0.845 58.953 58.200 -0.154 0.000 0.949 78 S CB 0.050 63.171 63.200 -0.132 0.000 0.761 78 S HN 0.985 nan 8.310 nan 0.000 0.536 79 G N 1.022 109.725 108.800 -0.162 0.000 4.377 79 G HA2 0.323 4.283 3.960 0.000 0.000 0.251 79 G HA3 0.323 4.283 3.960 0.000 0.000 0.251 79 G C -0.617 174.216 174.900 -0.113 0.000 2.912 79 G CA -0.896 44.133 45.100 -0.117 0.000 0.606 79 G HN 0.187 nan 8.290 nan 0.000 0.282 80 L N 1.628 122.794 121.223 -0.096 0.000 2.806 80 L HA 0.026 4.366 4.340 0.000 0.000 0.282 80 L C 0.349 177.198 176.870 -0.035 0.000 1.166 80 L CA 0.727 55.528 54.840 -0.065 0.000 0.969 80 L CB 0.077 42.116 42.059 -0.034 0.000 1.304 80 L HN 0.415 nan 8.230 nan 0.000 0.474 81 Q N 3.947 123.731 119.800 -0.027 0.000 2.222 81 Q HA 0.382 4.722 4.340 0.000 0.000 0.252 81 Q C 1.066 177.097 176.000 0.052 0.000 0.926 81 Q CA 0.192 56.000 55.803 0.008 0.000 0.899 81 Q CB 1.361 30.101 28.738 0.004 0.000 1.250 81 Q HN 0.751 nan 8.270 nan 0.000 0.441 82 A N 2.444 125.296 122.820 0.054 0.000 1.903 82 A HA -0.258 4.062 4.320 0.000 0.000 0.219 82 A C 1.570 179.218 177.584 0.106 0.000 1.191 82 A CA 2.147 54.227 52.037 0.072 0.000 0.638 82 A CB -0.516 18.515 19.000 0.053 0.000 0.823 82 A HN 0.841 nan 8.150 nan 0.000 0.451 83 E N -0.358 119.908 120.200 0.110 0.000 2.510 83 E HA -0.190 4.160 4.350 0.000 0.000 0.202 83 E C 0.086 176.863 176.600 0.295 0.000 1.072 83 E CA 1.206 57.696 56.400 0.149 0.000 0.883 83 E CB -0.394 29.385 29.700 0.132 0.000 0.818 83 E HN 0.551 nan 8.360 nan 0.000 0.548 84 D N 1.368 121.928 120.400 0.266 0.000 2.348 84 D HA -0.008 4.632 4.640 0.000 0.000 0.211 84 D C 0.108 176.634 176.300 0.377 0.000 0.998 84 D CA 0.221 54.440 54.000 0.366 0.000 0.873 84 D CB 0.005 40.971 40.800 0.277 0.000 0.925 84 D HN 0.337 nan 8.370 nan 0.000 0.524 85 E N 0.607 120.985 120.200 0.295 0.000 2.415 85 E HA 0.304 4.654 4.350 0.000 0.000 0.260 85 E C -0.435 176.355 176.600 0.317 0.000 1.016 85 E CA -0.120 56.433 56.400 0.255 0.000 0.924 85 E CB 0.417 30.224 29.700 0.178 0.000 0.961 85 E HN 0.120 nan 8.360 nan 0.000 0.459 86 A N 4.390 127.358 122.820 0.246 0.000 2.402 86 A HA 0.194 4.514 4.320 0.000 0.000 0.295 86 A C -1.576 176.072 177.584 0.106 0.000 1.001 86 A CA -0.939 51.178 52.037 0.133 0.000 0.592 86 A CB 0.544 19.424 19.000 -0.200 0.000 1.404 86 A HN 0.562 nan 8.150 nan 0.000 0.493 87 D N -0.447 119.958 120.400 0.009 0.000 2.329 87 D HA 0.641 5.281 4.640 0.000 0.000 0.246 87 D C -1.263 174.995 176.300 -0.070 0.000 1.111 87 D CA 1.080 55.096 54.000 0.026 0.000 0.941 87 D CB 0.545 41.406 40.800 0.102 0.000 1.169 87 D HN 0.355 nan 8.370 nan 0.000 0.441 88 Y N 0.211 120.471 120.300 -0.066 0.000 2.433 88 Y HA 0.323 4.873 4.550 0.000 0.000 0.337 88 Y C -0.910 174.996 175.900 0.010 0.000 1.026 88 Y CA -0.858 57.313 58.100 0.117 0.000 1.037 88 Y CB 1.257 39.809 38.460 0.154 0.000 1.245 88 Y HN 0.214 nan 8.280 nan 0.000 0.443 89 Y N 1.282 121.874 120.300 0.487 0.000 2.485 89 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 89 Y C 0.139 176.201 175.900 0.270 0.000 0.998 89 Y CA -1.484 56.842 58.100 0.376 0.000 1.059 89 Y CB 1.396 40.078 38.460 0.370 0.000 1.234 89 Y HN 0.683 nan 8.280 nan 0.000 0.461 90 c N -0.548 118.052 118.600 0.001 0.000 2.345 90 c HA 0.917 5.487 4.570 0.000 0.000 0.370 90 c C 0.035 173.940 174.090 -0.308 0.000 1.209 90 c CA -0.935 55.080 56.329 -0.524 0.000 2.133 90 c CB 1.243 43.188 42.510 -0.942 0.000 2.293 90 c HN 0.769 nan 8.230 nan 0.000 0.544 91 S N -0.151 115.284 115.700 -0.443 0.000 2.536 91 S HA 0.738 5.208 4.470 0.000 0.000 0.271 91 S C -0.984 173.372 174.600 -0.406 0.000 1.134 91 S CA -0.186 57.638 58.200 -0.628 0.000 0.897 91 S CB 1.870 64.480 63.200 -0.984 0.000 1.094 91 S HN 0.881 nan 8.310 nan 0.000 0.473 92 S N 1.780 117.285 115.700 -0.326 0.000 2.571 92 S HA 0.442 4.912 4.470 0.000 0.000 0.284 92 S C -1.724 172.811 174.600 -0.110 0.000 1.128 92 S CA -0.486 57.713 58.200 -0.001 0.000 0.970 92 S CB 0.966 64.203 63.200 0.061 0.000 1.039 92 S HN 0.651 nan 8.310 nan 0.000 0.485 93 Y N 4.095 124.407 120.300 0.020 0.000 2.751 93 Y HA 0.331 4.881 4.550 0.000 0.000 0.333 93 Y C 1.265 177.071 175.900 -0.157 0.000 1.122 93 Y CA -0.269 57.820 58.100 -0.018 0.000 1.367 93 Y CB 0.078 38.571 38.460 0.056 0.000 1.242 93 Y HN 0.885 nan 8.280 nan 0.000 0.505 94 E N 3.574 123.462 120.200 -0.520 0.000 2.007 94 E HA -0.059 4.291 4.350 0.000 0.000 0.203 94 E C 0.334 176.617 176.600 -0.529 0.000 1.020 94 E CA 1.420 57.480 56.400 -0.568 0.000 0.845 94 E CB -0.159 29.329 29.700 -0.353 0.000 0.779 94 E HN 0.811 nan 8.360 nan 0.000 0.466 95 G N -1.526 106.934 108.800 -0.567 0.000 2.695 95 G HA2 0.290 4.250 3.960 0.000 0.000 0.290 95 G HA3 0.290 4.250 3.960 0.000 0.000 0.290 95 G C 0.156 174.723 174.900 -0.555 0.000 1.410 95 G CA 0.055 44.842 45.100 -0.522 0.000 0.844 95 G HN 0.123 nan 8.290 nan 0.000 0.478 96 S N -0.521 115.001 115.700 -0.297 0.000 2.392 96 S HA -0.211 4.259 4.470 0.000 0.000 0.232 96 S C 2.020 176.644 174.600 0.040 0.000 1.041 96 S CA 2.365 60.570 58.200 0.009 0.000 1.026 96 S CB -0.202 63.068 63.200 0.117 0.000 0.845 96 S HN 0.816 nan 8.310 nan 0.000 0.465 97 D N 2.082 122.472 120.400 -0.016 0.000 2.097 97 D HA -0.117 4.523 4.640 0.000 0.000 0.195 97 D C 0.202 176.520 176.300 0.031 0.000 0.989 97 D CA 1.124 55.129 54.000 0.007 0.000 0.827 97 D CB -0.336 40.458 40.800 -0.010 0.000 0.966 97 D HN 0.528 nan 8.370 nan 0.000 0.456 98 N N -0.279 118.416 118.700 -0.009 0.000 2.706 98 N HA 0.158 4.898 4.740 0.000 0.000 0.240 98 N C -1.436 174.120 175.510 0.077 0.000 1.039 98 N CA -0.669 52.399 53.050 0.030 0.000 0.888 98 N CB 0.023 38.497 38.487 -0.022 0.000 1.128 98 N HN 0.036 nan 8.380 nan 0.000 0.512 99 F N 2.363 122.326 119.950 0.021 0.000 2.444 99 F HA 0.341 4.868 4.527 0.000 0.000 0.360 99 F C -0.386 175.453 175.800 0.066 0.000 1.106 99 F CA -0.629 57.413 58.000 0.071 0.000 1.170 99 F CB 0.603 39.686 39.000 0.139 0.000 1.113 99 F HN 0.188 nan 8.300 nan 0.000 0.521 100 V N 7.626 127.556 119.914 0.026 0.000 2.370 100 V HA 0.267 4.387 4.120 0.000 0.000 0.279 100 V C -0.113 175.953 176.094 -0.046 0.000 1.029 100 V CA -0.724 61.601 62.300 0.042 0.000 0.870 100 V CB 0.811 32.620 31.823 -0.024 0.000 0.984 100 V HN 0.517 nan 8.190 nan 0.000 0.451 101 F N 2.150 122.104 119.950 0.006 0.000 2.403 101 F HA 0.703 5.230 4.527 0.000 0.000 0.326 101 F C 1.290 177.106 175.800 0.028 0.000 1.081 101 F CA 0.411 58.416 58.000 0.008 0.000 1.041 101 F CB 1.231 40.240 39.000 0.015 0.000 1.234 101 F HN 0.623 nan 8.300 nan 0.000 0.503 102 G N -0.227 108.724 108.800 0.252 0.000 2.486 102 G HA2 0.333 4.293 3.960 0.000 0.000 0.272 102 G HA3 0.333 4.293 3.960 0.000 0.000 0.272 102 G C 0.402 175.449 174.900 0.245 0.000 1.426 102 G CA 0.146 45.348 45.100 0.169 0.000 1.058 102 G HN 0.646 nan 8.290 nan 0.000 0.531 103 T N -2.408 112.232 114.554 0.144 0.000 3.044 103 T HA 0.517 4.867 4.350 0.000 0.000 0.260 103 T C 0.924 175.632 174.700 0.013 0.000 1.019 103 T CA 0.795 62.968 62.100 0.122 0.000 0.921 103 T CB 0.208 69.120 68.868 0.074 0.000 1.053 103 T HN 2.128 nan 8.240 nan 0.000 0.533 104 G N 0.461 109.137 108.800 -0.206 0.000 2.555 104 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 104 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 104 G C -0.837 173.915 174.900 -0.248 0.000 1.275 104 G CA -0.629 44.059 45.100 -0.686 0.000 0.871 104 G HN 0.508 nan 8.290 nan 0.000 0.603 105 T N 1.130 115.568 114.554 -0.193 0.000 3.483 105 T HA 0.376 4.726 4.350 0.000 0.000 0.329 105 T C -0.356 174.354 174.700 0.018 0.000 1.014 105 T CA -0.830 61.248 62.100 -0.036 0.000 1.056 105 T CB 1.455 70.341 68.868 0.031 0.000 1.090 105 T HN 0.649 nan 8.240 nan 0.000 0.460 106 K N 2.788 123.182 120.400 -0.010 0.000 2.310 106 K HA 0.453 4.773 4.320 0.000 0.000 0.290 106 K C -0.160 176.452 176.600 0.021 0.000 1.077 106 K CA -0.421 55.874 56.287 0.014 0.000 0.922 106 K CB 0.753 33.228 32.500 -0.042 0.000 1.057 106 K HN 0.353 nan 8.250 nan 0.000 0.479 107 V N 3.393 123.367 119.914 0.100 0.000 2.432 107 V HA 0.190 4.310 4.120 0.000 0.000 0.275 107 V C 0.127 176.259 176.094 0.063 0.000 1.043 107 V CA -0.557 61.783 62.300 0.066 0.000 0.925 107 V CB 1.292 33.170 31.823 0.093 0.000 0.985 107 V HN 0.698 nan 8.190 nan 0.000 0.466 108 T N 3.813 118.376 114.554 0.015 0.000 2.812 108 T HA 0.454 4.804 4.350 0.000 0.000 0.282 108 T C -0.199 174.533 174.700 0.054 0.000 0.990 108 T CA -0.534 61.577 62.100 0.018 0.000 0.960 108 T CB 1.561 70.379 68.868 -0.082 0.000 0.948 108 T HN 0.725 nan 8.240 nan 0.000 0.438 109 V N 3.921 123.887 119.914 0.086 0.000 2.353 109 V HA 0.379 4.499 4.120 0.000 0.000 0.264 109 V C 1.425 177.597 176.094 0.130 0.000 1.049 109 V CA -0.360 61.994 62.300 0.089 0.000 0.896 109 V CB -0.427 31.443 31.823 0.078 0.000 1.025 109 V HN 0.916 nan 8.190 nan 0.000 0.475 110 L N 4.469 125.779 121.223 0.146 0.000 1.997 110 L HA -0.112 4.228 4.340 0.000 0.000 0.227 110 L C 2.463 179.513 176.870 0.300 0.000 1.087 110 L CA 2.704 57.697 54.840 0.255 0.000 0.797 110 L CB -0.919 41.255 42.059 0.192 0.000 0.902 110 L HN 1.104 nan 8.230 nan 0.000 0.441 111 G N -1.113 107.775 108.800 0.147 0.000 5.155 111 G HA2 -0.353 3.607 3.960 0.000 0.000 0.239 111 G HA3 -0.353 3.607 3.960 0.000 0.000 0.239 111 G C 0.279 175.163 174.900 -0.026 0.000 1.409 111 G CA 0.453 45.591 45.100 0.064 0.000 0.927 111 G HN 0.543 nan 8.290 nan 0.000 0.710 112 Q N 1.442 121.145 119.800 -0.161 0.000 2.207 112 Q HA 0.739 5.079 4.340 0.000 0.000 0.237 112 Q C -2.819 173.117 176.000 -0.107 0.000 0.998 112 Q CA -1.803 53.862 55.803 -0.229 0.000 0.951 112 Q CB 1.077 29.546 28.738 -0.449 0.000 1.213 112 Q HN 0.371 nan 8.270 nan 0.000 0.499 113 P HA 0.133 nan 4.420 nan 0.000 0.274 113 P C -1.066 176.302 177.300 0.114 0.000 1.237 113 P CA -0.318 62.800 63.100 0.028 0.000 0.793 113 P CB 0.557 32.265 31.700 0.014 0.000 0.977 114 K N 0.758 121.262 120.400 0.172 0.000 2.185 114 K HA 0.648 4.968 4.320 0.000 0.000 0.271 114 K C -0.479 176.250 176.600 0.215 0.000 1.013 114 K CA -0.367 56.074 56.287 0.257 0.000 0.943 114 K CB 0.863 33.486 32.500 0.205 0.000 0.998 114 K HN 0.501 nan 8.250 nan 0.000 0.468 115 A N 2.982 125.964 122.820 0.271 0.000 2.466 115 A HA 0.298 4.618 4.320 0.000 0.000 0.284 115 A C -1.124 176.517 177.584 0.096 0.000 1.049 115 A CA -0.968 51.181 52.037 0.186 0.000 0.760 115 A CB 0.784 19.905 19.000 0.202 0.000 1.274 115 A HN 0.635 nan 8.150 nan 0.000 0.412 116 N N 3.133 121.866 118.700 0.056 0.000 2.509 116 N HA 0.569 5.309 4.740 0.000 0.000 0.287 116 N C -2.584 172.882 175.510 -0.072 0.000 1.121 116 N CA -1.248 51.781 53.050 -0.035 0.000 0.977 116 N CB 1.300 39.822 38.487 0.059 0.000 1.167 116 N HN 0.479 nan 8.380 nan 0.000 0.476 117 P HA 0.093 nan 4.420 nan 0.000 0.275 117 P C -0.637 176.607 177.300 -0.094 0.000 1.227 117 P CA -0.110 62.873 63.100 -0.195 0.000 0.781 117 P CB 0.396 31.810 31.700 -0.476 0.000 0.906 118 T N 2.337 116.868 114.554 -0.038 0.000 2.723 118 T HA 0.233 4.583 4.350 0.000 0.000 0.297 118 T C 0.353 175.026 174.700 -0.045 0.000 0.925 118 T CA -0.255 61.832 62.100 -0.022 0.000 1.030 118 T CB 0.040 68.919 68.868 0.018 0.000 0.905 118 T HN 0.094 nan 8.240 nan 0.000 0.502 119 V N 4.544 124.419 119.914 -0.065 0.000 2.509 119 V HA 0.487 4.607 4.120 0.000 0.000 0.284 119 V C 0.476 176.540 176.094 -0.051 0.000 1.047 119 V CA -0.522 61.733 62.300 -0.076 0.000 0.952 119 V CB 1.386 33.142 31.823 -0.112 0.000 0.988 119 V HN 0.937 nan 8.190 nan 0.000 0.469 120 T N 5.932 120.475 114.554 -0.019 0.000 3.066 120 T HA 0.393 4.743 4.350 0.000 0.000 0.318 120 T C -0.691 173.966 174.700 -0.072 0.000 0.979 120 T CA -0.302 61.761 62.100 -0.062 0.000 1.025 120 T CB 0.892 69.788 68.868 0.047 0.000 1.002 120 T HN 0.428 nan 8.240 nan 0.000 0.453 121 L N 4.119 125.218 121.223 -0.207 0.000 2.275 121 L HA 0.621 4.961 4.340 0.000 0.000 0.288 121 L C -1.205 175.504 176.870 -0.267 0.000 1.046 121 L CA -0.733 54.052 54.840 -0.092 0.000 0.805 121 L CB 0.537 42.562 42.059 -0.058 0.000 1.193 121 L HN 0.554 nan 8.230 nan 0.000 0.426 122 F N 5.031 125.017 119.950 0.060 0.000 2.436 122 F HA 0.516 5.043 4.527 0.000 0.000 0.340 122 F C -1.995 173.793 175.800 -0.020 0.000 1.113 122 F CA -2.537 55.479 58.000 0.026 0.000 1.022 122 F CB 1.061 40.064 39.000 0.006 0.000 1.128 122 F HN 0.337 nan 8.300 nan 0.000 0.466 123 P HA 0.252 nan 4.420 nan 0.000 0.279 123 P C -2.620 174.585 177.300 -0.158 0.000 1.252 123 P CA -1.647 61.397 63.100 -0.095 0.000 0.811 123 P CB 0.038 31.812 31.700 0.123 0.000 1.035 124 P HA -0.028 nan 4.420 nan 0.000 0.261 124 P C 0.083 177.329 177.300 -0.089 0.000 1.183 124 P CA 0.395 63.304 63.100 -0.318 0.000 0.761 124 P CB -0.178 31.208 31.700 -0.523 0.000 0.785 125 S N 1.868 117.541 115.700 -0.046 0.000 2.572 125 S HA 0.078 4.548 4.470 0.000 0.000 0.279 125 S C 1.367 175.979 174.600 0.020 0.000 1.341 125 S CA -0.131 58.075 58.200 0.010 0.000 1.043 125 S CB 0.310 63.512 63.200 0.004 0.000 0.887 125 S HN 0.343 nan 8.310 nan 0.000 0.516 126 S N 1.586 117.315 115.700 0.048 0.000 2.365 126 S HA -0.190 4.280 4.470 0.000 0.000 0.225 126 S C 1.710 176.330 174.600 0.032 0.000 1.039 126 S CA 1.675 59.908 58.200 0.055 0.000 1.033 126 S CB -0.656 62.577 63.200 0.056 0.000 0.887 126 S HN 0.902 nan 8.310 nan 0.000 0.447 127 E N 0.623 120.833 120.200 0.017 0.000 2.204 127 E HA -0.147 4.203 4.350 0.000 0.000 0.194 127 E C 2.027 178.626 176.600 -0.002 0.000 0.989 127 E CA 0.778 57.182 56.400 0.007 0.000 0.824 127 E CB 0.028 29.729 29.700 0.001 0.000 0.756 127 E HN 0.583 nan 8.360 nan 0.000 0.477 128 E N 0.118 120.311 120.200 -0.012 0.000 2.047 128 E HA -0.168 4.182 4.350 0.000 0.000 0.191 128 E C 2.096 178.687 176.600 -0.015 0.000 0.987 128 E CA 0.828 57.210 56.400 -0.030 0.000 0.799 128 E CB -0.008 29.657 29.700 -0.059 0.000 0.752 128 E HN 0.255 nan 8.360 nan 0.000 0.449 129 L N 0.918 122.145 121.223 0.006 0.000 2.275 129 L HA -0.190 4.150 4.340 0.000 0.000 0.215 129 L C 2.399 179.289 176.870 0.034 0.000 1.119 129 L CA 0.983 55.844 54.840 0.036 0.000 0.790 129 L CB -0.201 41.908 42.059 0.083 0.000 0.919 129 L HN 0.124 nan 8.230 nan 0.000 0.443 130 Q N -0.478 119.336 119.800 0.024 0.000 2.230 130 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 130 Q C 2.361 178.367 176.000 0.011 0.000 0.963 130 Q CA 1.089 56.904 55.803 0.020 0.000 0.866 130 Q CB -0.087 28.661 28.738 0.017 0.000 0.931 130 Q HN 0.565 nan 8.270 nan 0.000 0.452 131 A N 1.257 124.078 122.820 0.003 0.000 2.121 131 A HA -0.153 4.167 4.320 0.000 0.000 0.218 131 A C 0.773 178.357 177.584 0.000 0.000 1.154 131 A CA 0.796 52.830 52.037 -0.004 0.000 0.679 131 A CB -0.319 18.672 19.000 -0.015 0.000 0.795 131 A HN 0.641 nan 8.150 nan 0.000 0.458 132 N N -1.727 116.978 118.700 0.008 0.000 2.862 132 N HA -0.127 4.613 4.740 0.000 0.000 0.246 132 N C -0.677 174.836 175.510 0.006 0.000 1.111 132 N CA 0.611 53.670 53.050 0.015 0.000 0.688 132 N CB -0.879 37.617 38.487 0.014 0.000 1.018 132 N HN 0.603 nan 8.380 nan 0.000 0.556 133 K N 0.209 120.607 120.400 -0.004 0.000 2.340 133 K HA 0.829 5.149 4.320 0.000 0.000 0.244 133 K C -0.978 175.596 176.600 -0.043 0.000 0.973 133 K CA -0.297 55.973 56.287 -0.028 0.000 0.828 133 K CB 1.957 34.428 32.500 -0.048 0.000 1.226 133 K HN 0.224 nan 8.250 nan 0.000 0.437 134 A N 1.362 124.134 122.820 -0.080 0.000 2.442 134 A HA 0.520 4.840 4.320 0.000 0.000 0.284 134 A C -1.205 176.246 177.584 -0.222 0.000 1.058 134 A CA -0.540 51.393 52.037 -0.174 0.000 0.738 134 A CB 1.481 20.392 19.000 -0.148 0.000 1.242 134 A HN 0.497 nan 8.150 nan 0.000 0.421 135 T N 2.693 117.088 114.554 -0.265 0.000 2.881 135 T HA 0.604 4.954 4.350 0.000 0.000 0.290 135 T C -0.674 173.841 174.700 -0.309 0.000 1.000 135 T CA -0.243 61.701 62.100 -0.260 0.000 0.978 135 T CB 1.122 69.866 68.868 -0.206 0.000 0.997 135 T HN 0.510 nan 8.240 nan 0.000 0.443 136 L N 2.708 123.738 121.223 -0.322 0.000 2.330 136 L HA 0.857 5.197 4.340 0.000 0.000 0.271 136 L C -0.802 176.096 176.870 0.046 0.000 1.013 136 L CA -0.816 53.903 54.840 -0.201 0.000 0.816 136 L CB 1.840 43.689 42.059 -0.349 0.000 1.287 136 L HN 0.363 nan 8.230 nan 0.000 0.435 137 V N 1.037 121.112 119.914 0.268 0.000 2.841 137 V HA 0.329 4.449 4.120 0.000 0.000 0.310 137 V C -1.139 175.252 176.094 0.496 0.000 1.090 137 V CA -0.719 61.804 62.300 0.371 0.000 0.930 137 V CB 2.126 34.017 31.823 0.113 0.000 1.014 137 V HN 0.795 nan 8.190 nan 0.000 0.425 138 c N 5.754 124.616 118.600 0.437 0.000 2.271 138 c HA 0.638 5.208 4.570 0.000 0.000 0.323 138 c C -0.137 174.069 174.090 0.193 0.000 1.245 138 c CA -0.620 55.831 56.329 0.203 0.000 1.548 138 c CB -0.112 42.355 42.510 -0.072 0.000 2.214 138 c HN 0.840 nan 8.230 nan 0.000 0.477 139 L N 7.270 128.627 121.223 0.223 0.000 2.265 139 L HA 0.637 4.977 4.340 0.000 0.000 0.288 139 L C -0.655 176.270 176.870 0.092 0.000 1.058 139 L CA 0.078 55.025 54.840 0.179 0.000 0.809 139 L CB 0.444 42.661 42.059 0.264 0.000 1.179 139 L HN 0.602 nan 8.230 nan 0.000 0.429 140 I N 5.072 125.679 120.570 0.062 0.000 2.378 140 I HA 0.486 4.656 4.170 0.000 0.000 0.291 140 I C -0.167 176.016 176.117 0.110 0.000 0.992 140 I CA 0.036 61.313 61.300 -0.039 0.000 1.154 140 I CB 1.717 39.582 38.000 -0.224 0.000 1.315 140 I HN 0.711 nan 8.210 nan 0.000 0.448 141 S N 1.990 117.755 115.700 0.108 0.000 2.651 141 S HA 0.560 5.030 4.470 0.000 0.000 0.279 141 S C -0.387 174.390 174.600 0.296 0.000 1.148 141 S CA -0.754 57.596 58.200 0.250 0.000 0.837 141 S CB 1.810 65.102 63.200 0.153 0.000 1.138 141 S HN 0.702 nan 8.310 nan 0.000 0.478 142 D N -0.433 120.138 120.400 0.285 0.000 2.870 142 D HA -0.126 4.514 4.640 0.000 0.000 0.228 142 D C -0.500 175.963 176.300 0.271 0.000 1.147 142 D CA 1.624 55.744 54.000 0.200 0.000 0.757 142 D CB -1.598 39.272 40.800 0.116 0.000 1.091 142 D HN 0.597 nan 8.370 nan 0.000 0.429 143 F N -1.005 118.986 119.950 0.068 0.000 2.470 143 F HA 0.757 5.284 4.527 0.000 0.000 0.329 143 F C -0.684 175.276 175.800 0.266 0.000 1.072 143 F CA -1.606 56.396 58.000 0.004 0.000 0.989 143 F CB 1.060 39.912 39.000 -0.248 0.000 1.193 143 F HN -0.086 nan 8.300 nan 0.000 0.481 144 Y N 2.388 122.786 120.300 0.162 0.000 2.442 144 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 144 Y C -3.050 173.053 175.900 0.338 0.000 1.100 144 Y CA -2.553 55.672 58.100 0.209 0.000 1.034 144 Y CB 2.556 41.116 38.460 0.167 0.000 1.285 144 Y HN 0.460 nan 8.280 nan 0.000 0.440 145 P HA 0.226 nan 4.420 nan 0.000 0.274 145 P C 0.310 177.370 177.300 -0.401 0.000 1.256 145 P CA -0.047 62.511 63.100 -0.903 0.000 0.795 145 P CB 0.846 32.083 31.700 -0.772 0.000 1.038 146 G N -0.071 108.201 108.800 -0.881 0.000 3.194 146 G HA2 0.207 4.167 3.960 0.000 0.000 0.208 146 G HA3 0.207 4.167 3.960 0.000 0.000 0.208 146 G C 0.182 174.796 174.900 -0.477 0.000 1.240 146 G CA 0.213 44.560 45.100 -1.256 0.000 1.044 146 G HN 0.647 nan 8.290 nan 0.000 0.495 147 A N -0.076 122.714 122.820 -0.049 0.000 2.323 147 A HA 0.665 4.985 4.320 0.000 0.000 0.305 147 A C -0.720 177.032 177.584 0.280 0.000 1.275 147 A CA -0.491 51.603 52.037 0.095 0.000 0.804 147 A CB 1.739 20.722 19.000 -0.027 0.000 1.152 147 A HN 0.351 nan 8.150 nan 0.000 0.487 148 V N 2.111 122.219 119.914 0.322 0.000 2.881 148 V HA 0.830 4.950 4.120 0.000 0.000 0.316 148 V C -0.173 175.963 176.094 0.071 0.000 1.070 148 V CA -0.107 62.303 62.300 0.184 0.000 0.976 148 V CB 2.405 34.209 31.823 -0.031 0.000 1.038 148 V HN 0.838 nan 8.190 nan 0.000 0.446 149 T N 3.868 118.431 114.554 0.016 0.000 2.881 149 T HA 0.560 4.910 4.350 0.000 0.000 0.291 149 T C -0.996 173.686 174.700 -0.030 0.000 0.990 149 T CA -0.254 61.849 62.100 0.005 0.000 0.976 149 T CB 1.344 70.218 68.868 0.010 0.000 0.970 149 T HN 0.532 nan 8.240 nan 0.000 0.438 150 V N 2.561 122.462 119.914 -0.020 0.000 2.459 150 V HA 0.904 5.024 4.120 0.000 0.000 0.295 150 V C 0.094 176.180 176.094 -0.013 0.000 1.029 150 V CA -0.865 61.400 62.300 -0.058 0.000 0.874 150 V CB 1.342 33.137 31.823 -0.047 0.000 0.985 150 V HN 1.048 nan 8.190 nan 0.000 0.438 151 A N 3.800 126.580 122.820 -0.065 0.000 2.401 151 A HA 0.904 5.224 4.320 0.000 0.000 0.310 151 A C -1.733 175.833 177.584 -0.030 0.000 1.075 151 A CA -0.588 51.459 52.037 0.018 0.000 0.746 151 A CB 1.259 20.268 19.000 0.016 0.000 1.277 151 A HN 0.800 nan 8.150 nan 0.000 0.425 152 W N 0.611 121.930 121.300 0.031 0.000 2.761 152 W HA 0.686 5.346 4.660 0.000 0.000 0.340 152 W C -0.413 176.142 176.519 0.059 0.000 1.072 152 W CA -0.261 57.120 57.345 0.060 0.000 1.215 152 W CB 2.455 31.957 29.460 0.070 0.000 1.420 152 W HN 0.535 nan 8.180 nan 0.000 0.519 153 K N 1.800 122.419 120.400 0.365 0.000 2.482 153 K HA 0.648 4.968 4.320 0.000 0.000 0.251 153 K C -0.830 175.812 176.600 0.070 0.000 0.936 153 K CA -0.700 55.690 56.287 0.173 0.000 0.791 153 K CB 2.040 34.587 32.500 0.079 0.000 1.213 153 K HN 0.381 nan 8.250 nan 0.000 0.428 154 A N 3.118 125.863 122.820 -0.126 0.000 2.650 154 A HA 0.321 4.642 4.320 0.000 0.000 0.320 154 A C -0.379 177.028 177.584 -0.294 0.000 1.466 154 A CA -0.095 51.596 52.037 -0.576 0.000 1.099 154 A CB -0.391 18.166 19.000 -0.738 0.000 1.136 154 A HN 0.883 nan 8.150 nan 0.000 0.532 155 D N 1.303 121.562 120.400 -0.235 0.000 3.077 155 D HA -0.193 4.447 4.640 0.000 0.000 0.212 155 D C 0.802 177.078 176.300 -0.041 0.000 1.125 155 D CA 2.012 55.958 54.000 -0.091 0.000 0.970 155 D CB -1.390 39.383 40.800 -0.046 0.000 1.110 155 D HN 1.918 nan 8.370 nan 0.000 0.419 156 G N -0.247 108.532 108.800 -0.035 0.000 2.325 156 G HA2 -0.121 3.839 3.960 0.000 0.000 0.248 156 G HA3 -0.121 3.839 3.960 0.000 0.000 0.248 156 G C -0.135 174.763 174.900 -0.002 0.000 1.108 156 G CA 0.299 45.396 45.100 -0.005 0.000 0.881 156 G HN 0.474 nan 8.290 nan 0.000 0.494 157 S N 0.690 116.386 115.700 -0.007 0.000 2.672 157 S HA 0.638 5.108 4.470 0.000 0.000 0.291 157 S C -2.407 172.206 174.600 0.022 0.000 1.145 157 S CA -0.990 57.213 58.200 0.005 0.000 1.013 157 S CB 2.788 65.989 63.200 0.002 0.000 1.017 157 S HN 0.212 nan 8.310 nan 0.000 0.487 158 P HA 0.028 nan 4.420 nan 0.000 0.263 158 P C -1.013 176.328 177.300 0.069 0.000 1.175 158 P CA -0.035 63.102 63.100 0.062 0.000 0.761 158 P CB 0.412 32.141 31.700 0.049 0.000 0.794 159 V N 4.997 124.977 119.914 0.111 0.000 2.409 159 V HA 0.164 4.284 4.120 0.000 0.000 0.290 159 V C 1.022 177.170 176.094 0.090 0.000 1.017 159 V CA -0.354 62.006 62.300 0.100 0.000 0.841 159 V CB 1.420 33.326 31.823 0.138 0.000 1.003 159 V HN 0.589 nan 8.190 nan 0.000 0.426 160 K N 4.590 125.019 120.400 0.048 0.000 2.276 160 K HA 0.344 4.664 4.320 0.000 0.000 0.198 160 K C 0.602 177.196 176.600 -0.009 0.000 1.052 160 K CA 0.734 57.040 56.287 0.031 0.000 0.984 160 K CB 0.280 32.797 32.500 0.028 0.000 0.836 160 K HN 0.537 nan 8.250 nan 0.000 0.490 161 A N 0.754 123.565 122.820 -0.016 0.000 2.328 161 A HA 0.562 4.882 4.320 0.000 0.000 0.284 161 A C 0.940 178.472 177.584 -0.087 0.000 1.160 161 A CA 0.222 52.236 52.037 -0.038 0.000 0.818 161 A CB -0.104 18.888 19.000 -0.013 0.000 1.087 161 A HN 0.725 nan 8.150 nan 0.000 0.504 162 G N 1.067 109.796 108.800 -0.117 0.000 2.176 162 G HA2 -0.141 3.819 3.960 0.000 0.000 0.232 162 G HA3 -0.141 3.819 3.960 0.000 0.000 0.232 162 G C 0.088 174.815 174.900 -0.287 0.000 0.986 162 G CA 0.012 45.010 45.100 -0.170 0.000 0.643 162 G HN 1.425 nan 8.290 nan 0.000 0.522 163 V N 1.369 121.122 119.914 -0.268 0.000 2.465 163 V HA 0.685 4.805 4.120 0.000 0.000 0.279 163 V C -0.190 175.706 176.094 -0.329 0.000 1.045 163 V CA -0.634 61.477 62.300 -0.315 0.000 0.938 163 V CB 1.670 33.413 31.823 -0.133 0.000 0.986 163 V HN 0.264 nan 8.190 nan 0.000 0.467 164 E N 2.384 122.278 120.200 -0.510 0.000 2.256 164 E HA 0.501 4.851 4.350 0.000 0.000 0.268 164 E C -0.899 175.582 176.600 -0.198 0.000 0.877 164 E CA -0.540 55.592 56.400 -0.446 0.000 0.757 164 E CB 2.301 31.544 29.700 -0.763 0.000 1.183 164 E HN 0.642 nan 8.360 nan 0.000 0.418 165 T N 1.688 116.215 114.554 -0.045 0.000 2.864 165 T HA 0.267 4.617 4.350 0.000 0.000 0.310 165 T C 0.213 174.954 174.700 0.068 0.000 1.040 165 T CA -0.467 61.669 62.100 0.061 0.000 0.977 165 T CB 1.145 70.062 68.868 0.082 0.000 0.976 165 T HN 0.168 nan 8.240 nan 0.000 0.459 166 T N 4.518 119.137 114.554 0.108 0.000 2.903 166 T HA 0.134 4.484 4.350 0.000 0.000 0.314 166 T C 0.710 175.480 174.700 0.118 0.000 1.078 166 T CA -0.230 61.939 62.100 0.116 0.000 1.114 166 T CB 0.221 69.175 68.868 0.144 0.000 0.987 166 T HN 0.533 nan 8.240 nan 0.000 0.548 167 K N 3.121 123.584 120.400 0.105 0.000 2.144 167 K HA 0.388 4.708 4.320 0.000 0.000 0.270 167 K C -2.923 173.758 176.600 0.135 0.000 1.005 167 K CA -2.011 54.340 56.287 0.107 0.000 0.932 167 K CB 0.266 32.813 32.500 0.079 0.000 1.021 167 K HN 0.215 nan 8.250 nan 0.000 0.462 168 P HA 0.054 nan 4.420 nan 0.000 0.276 168 P C -0.526 176.902 177.300 0.212 0.000 1.253 168 P CA -0.026 63.193 63.100 0.199 0.000 0.766 168 P CB 1.076 32.845 31.700 0.115 0.000 0.845 169 S N 2.899 118.731 115.700 0.221 0.000 2.707 169 S HA 0.456 4.926 4.470 0.000 0.000 0.276 169 S C -0.178 174.526 174.600 0.173 0.000 1.179 169 S CA -0.632 57.679 58.200 0.185 0.000 0.992 169 S CB 0.527 63.792 63.200 0.108 0.000 1.030 169 S HN 0.249 nan 8.310 nan 0.000 0.554 170 K N 1.137 121.540 120.400 0.005 0.000 2.159 170 K HA 0.371 4.691 4.320 0.000 0.000 0.266 170 K C -0.352 176.147 176.600 -0.169 0.000 0.975 170 K CA -0.430 55.682 56.287 -0.291 0.000 0.865 170 K CB 0.925 33.252 32.500 -0.288 0.000 1.087 170 K HN 0.632 nan 8.250 nan 0.000 0.446 171 Q N 0.715 120.389 119.800 -0.210 0.000 2.171 171 Q HA 0.247 4.587 4.340 0.000 0.000 0.217 171 Q C 0.444 176.379 176.000 -0.109 0.000 0.995 171 Q CA -0.712 55.026 55.803 -0.110 0.000 0.979 171 Q CB 1.107 29.798 28.738 -0.078 0.000 1.152 171 Q HN 0.596 nan 8.270 nan 0.000 0.525 172 S N 1.111 116.770 115.700 -0.068 0.000 2.522 172 S HA -0.086 4.384 4.470 0.000 0.000 0.227 172 S C 1.091 175.652 174.600 -0.065 0.000 0.986 172 S CA 0.692 58.857 58.200 -0.058 0.000 0.929 172 S CB -0.185 62.994 63.200 -0.036 0.000 0.769 172 S HN 0.618 nan 8.310 nan 0.000 0.529 173 N N 0.966 119.621 118.700 -0.075 0.000 2.280 173 N HA 0.053 4.793 4.740 0.000 0.000 0.192 173 N C -0.272 175.171 175.510 -0.111 0.000 1.109 173 N CA 0.320 53.326 53.050 -0.073 0.000 0.855 173 N CB -0.472 37.986 38.487 -0.049 0.000 0.974 173 N HN 0.272 nan 8.380 nan 0.000 0.482 174 N N -1.081 117.525 118.700 -0.157 0.000 2.925 174 N HA -0.153 4.587 4.740 0.000 0.000 0.244 174 N C -1.014 174.320 175.510 -0.293 0.000 1.000 174 N CA 0.985 53.902 53.050 -0.221 0.000 0.895 174 N CB -0.782 37.604 38.487 -0.169 0.000 1.119 174 N HN 0.461 nan 8.380 nan 0.000 0.569 175 K N -0.309 119.942 120.400 -0.248 0.000 2.267 175 K HA 0.521 4.841 4.320 0.000 0.000 0.236 175 K C -0.442 175.910 176.600 -0.413 0.000 1.030 175 K CA -0.499 55.675 56.287 -0.189 0.000 0.930 175 K CB 0.826 33.322 32.500 -0.007 0.000 1.182 175 K HN -0.054 nan 8.250 nan 0.000 0.474 176 Y N -0.595 119.578 120.300 -0.212 0.000 2.596 176 Y HA 0.562 5.112 4.550 0.000 0.000 0.326 176 Y C -0.279 175.586 175.900 -0.058 0.000 1.167 176 Y CA -0.905 56.977 58.100 -0.363 0.000 1.246 176 Y CB 1.894 39.791 38.460 -0.939 0.000 1.347 176 Y HN 0.634 nan 8.280 nan 0.000 0.515 177 A N 0.577 123.567 122.820 0.285 0.000 2.485 177 A HA 0.792 5.112 4.320 0.000 0.000 0.285 177 A C -1.392 176.435 177.584 0.406 0.000 1.045 177 A CA -0.250 52.047 52.037 0.433 0.000 0.792 177 A CB 0.269 19.401 19.000 0.219 0.000 1.307 177 A HN 0.875 nan 8.150 nan 0.000 0.406 178 A N 1.469 124.580 122.820 0.484 0.000 2.346 178 A HA 0.997 5.317 4.320 0.000 0.000 0.313 178 A C 0.058 177.757 177.584 0.191 0.000 1.140 178 A CA -0.062 52.155 52.037 0.301 0.000 0.826 178 A CB 1.278 20.475 19.000 0.329 0.000 1.332 178 A HN 2.172 nan 8.150 nan 0.000 0.457 179 S N -0.264 115.539 115.700 0.171 0.000 2.603 179 S HA 0.653 5.123 4.470 0.000 0.000 0.274 179 S C -0.702 174.031 174.600 0.222 0.000 1.168 179 S CA -0.433 57.872 58.200 0.176 0.000 0.963 179 S CB 1.219 64.516 63.200 0.161 0.000 1.078 179 S HN 1.001 nan 8.310 nan 0.000 0.477 180 S N 1.572 117.434 115.700 0.270 0.000 2.578 180 S HA 0.902 5.372 4.470 0.000 0.000 0.301 180 S C -1.460 173.478 174.600 0.563 0.000 1.091 180 S CA -0.601 57.824 58.200 0.375 0.000 1.032 180 S CB 0.827 64.271 63.200 0.407 0.000 1.064 180 S HN 1.126 nan 8.310 nan 0.000 0.508 181 Y N 1.443 121.903 120.300 0.266 0.000 2.519 181 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 181 Y C -2.056 173.609 175.900 -0.391 0.000 1.089 181 Y CA -1.202 56.895 58.100 -0.004 0.000 1.025 181 Y CB 0.623 39.072 38.460 -0.019 0.000 1.318 181 Y HN 0.496 nan 8.280 nan 0.000 0.452 182 L N 3.958 124.911 121.223 -0.449 0.000 2.322 182 L HA 0.651 4.991 4.340 0.000 0.000 0.281 182 L C -0.767 175.944 176.870 -0.264 0.000 1.014 182 L CA -0.764 53.694 54.840 -0.637 0.000 0.815 182 L CB 2.112 43.483 42.059 -1.148 0.000 1.247 182 L HN 0.894 nan 8.230 nan 0.000 0.421 183 S N 6.146 121.744 115.700 -0.170 0.000 2.596 183 S HA 0.693 5.163 4.470 0.000 0.000 0.318 183 S C -0.534 173.994 174.600 -0.119 0.000 1.097 183 S CA -0.645 57.498 58.200 -0.095 0.000 1.080 183 S CB 1.369 64.586 63.200 0.028 0.000 0.991 183 S HN 0.521 nan 8.310 nan 0.000 0.471 184 L N 0.129 121.274 121.223 -0.129 0.000 2.403 184 L HA 0.800 5.140 4.340 0.000 0.000 0.253 184 L C -0.184 176.673 176.870 -0.021 0.000 1.045 184 L CA -1.153 53.648 54.840 -0.066 0.000 0.845 184 L CB 1.465 43.480 42.059 -0.072 0.000 1.447 184 L HN 0.549 nan 8.230 nan 0.000 0.411 185 T N -2.349 112.228 114.554 0.038 0.000 2.918 185 T HA 0.304 4.654 4.350 0.000 0.000 0.302 185 T C -1.709 173.064 174.700 0.123 0.000 1.045 185 T CA -1.147 60.992 62.100 0.064 0.000 1.114 185 T CB 0.608 69.518 68.868 0.070 0.000 0.965 185 T HN 0.637 nan 8.240 nan 0.000 0.540 186 P HA -0.112 nan 4.420 nan 0.000 0.221 186 P C 1.048 178.464 177.300 0.194 0.000 1.145 186 P CA 1.074 64.294 63.100 0.200 0.000 0.795 186 P CB 0.056 31.843 31.700 0.145 0.000 0.775 187 E N 0.189 120.470 120.200 0.136 0.000 2.046 187 E HA -0.206 4.144 4.350 0.000 0.000 0.190 187 E C 2.240 178.928 176.600 0.147 0.000 0.982 187 E CA 0.668 57.130 56.400 0.103 0.000 0.800 187 E CB -0.923 28.818 29.700 0.068 0.000 0.756 187 E HN 0.072 nan 8.360 nan 0.000 0.449 188 Q N 0.671 120.593 119.800 0.204 0.000 1.998 188 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 188 Q C 1.720 178.053 176.000 0.554 0.000 1.002 188 Q CA 2.472 58.473 55.803 0.330 0.000 0.858 188 Q CB -0.529 28.372 28.738 0.271 0.000 0.932 188 Q HN 0.616 nan 8.270 nan 0.000 0.416 189 W N 1.604 123.048 121.300 0.240 0.000 2.317 189 W HA -0.326 4.334 4.660 0.000 0.000 0.318 189 W C 1.721 178.422 176.519 0.302 0.000 1.227 189 W CA 1.962 59.470 57.345 0.272 0.000 1.269 189 W CB -0.214 29.285 29.460 0.065 0.000 1.155 189 W HN 0.265 nan 8.180 nan 0.000 0.484 190 K N 0.293 120.742 120.400 0.083 0.000 2.283 190 K HA -0.034 4.286 4.320 0.000 0.000 0.202 190 K C 1.031 177.557 176.600 -0.123 0.000 1.048 190 K CA 1.651 57.835 56.287 -0.172 0.000 0.948 190 K CB -0.570 31.877 32.500 -0.089 0.000 0.742 190 K HN -0.165 nan 8.250 nan 0.000 0.458 191 S N 0.985 116.641 115.700 -0.073 0.000 2.738 191 S HA 0.213 4.683 4.470 0.000 0.000 0.227 191 S C -1.324 172.954 174.600 -0.537 0.000 1.311 191 S CA -0.765 57.295 58.200 -0.234 0.000 1.249 191 S CB -0.277 62.799 63.200 -0.207 0.000 1.030 191 S HN 0.385 nan 8.310 nan 0.000 0.512 192 H N -0.124 118.917 119.070 -0.047 0.000 3.129 192 H HA 0.265 4.821 4.556 0.000 0.000 0.342 192 H C 0.719 175.971 175.328 -0.126 0.000 1.092 192 H CA -0.953 55.038 56.048 -0.096 0.000 1.310 192 H CB 0.922 30.568 29.762 -0.193 0.000 1.932 192 H HN -0.010 nan 8.280 nan 0.000 0.507 193 R N 1.837 122.338 120.500 0.001 0.000 2.115 193 R HA 0.018 4.358 4.340 0.000 0.000 0.230 193 R C -0.307 175.980 176.300 -0.021 0.000 1.111 193 R CA 1.623 57.702 56.100 -0.035 0.000 0.976 193 R CB 0.044 30.326 30.300 -0.029 0.000 0.870 193 R HN 0.552 nan 8.270 nan 0.000 0.445 194 S N -1.593 114.106 115.700 -0.002 0.000 2.537 194 S HA 0.480 4.950 4.470 0.000 0.000 0.271 194 S C -1.554 173.060 174.600 0.023 0.000 1.148 194 S CA -1.013 57.228 58.200 0.068 0.000 0.868 194 S CB 0.999 64.232 63.200 0.056 0.000 1.115 194 S HN 0.152 nan 8.310 nan 0.000 0.461 195 Y N 1.302 121.751 120.300 0.247 0.000 2.377 195 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 195 Y C 0.637 176.678 175.900 0.234 0.000 1.011 195 Y CA -0.160 58.109 58.100 0.281 0.000 1.093 195 Y CB 2.410 41.129 38.460 0.430 0.000 1.201 195 Y HN 0.902 nan 8.280 nan 0.000 0.455 196 S N 1.010 116.894 115.700 0.307 0.000 2.704 196 S HA 0.641 5.112 4.470 0.000 0.000 0.305 196 S C -1.338 173.249 174.600 -0.022 0.000 1.107 196 S CA -0.818 57.459 58.200 0.129 0.000 0.993 196 S CB 1.938 65.163 63.200 0.041 0.000 1.110 196 S HN 0.706 nan 8.310 nan 0.000 0.534 197 c N 1.972 120.384 118.600 -0.314 0.000 2.505 197 c HA 0.582 5.152 4.570 0.000 0.000 0.342 197 c C -0.907 172.953 174.090 -0.384 0.000 1.121 197 c CA -0.259 55.642 56.329 -0.714 0.000 1.306 197 c CB 0.261 42.132 42.510 -1.065 0.000 1.897 197 c HN 0.926 nan 8.230 nan 0.000 0.446 198 Q N 4.060 123.672 119.800 -0.313 0.000 2.333 198 Q HA 0.713 5.053 4.340 0.000 0.000 0.267 198 Q C -1.189 174.710 176.000 -0.169 0.000 1.012 198 Q CA -0.400 55.296 55.803 -0.178 0.000 0.824 198 Q CB 2.045 30.721 28.738 -0.105 0.000 1.290 198 Q HN 0.870 nan 8.270 nan 0.000 0.449 199 V N 1.388 121.219 119.914 -0.140 0.000 2.525 199 V HA 0.615 4.735 4.120 0.000 0.000 0.299 199 V C -0.385 175.666 176.094 -0.070 0.000 1.034 199 V CA -0.300 61.927 62.300 -0.122 0.000 0.863 199 V CB 1.339 33.056 31.823 -0.177 0.000 0.999 199 V HN 0.842 nan 8.190 nan 0.000 0.423 200 T N 2.019 116.550 114.554 -0.038 0.000 2.889 200 T HA 0.520 4.870 4.350 0.000 0.000 0.291 200 T C -0.214 174.515 174.700 0.050 0.000 0.995 200 T CA -0.218 61.880 62.100 -0.003 0.000 1.092 200 T CB 0.815 69.678 68.868 -0.009 0.000 0.954 200 T HN 1.155 nan 8.240 nan 0.000 0.506 201 H N 2.078 121.125 119.070 -0.038 0.000 2.941 201 H HA 0.126 4.682 4.556 0.000 0.000 0.291 201 H C -0.725 174.609 175.328 0.010 0.000 1.361 201 H CA -0.209 55.832 56.048 -0.011 0.000 1.606 201 H CB 0.162 29.914 29.762 -0.016 0.000 1.848 201 H HN 1.025 nan 8.280 nan 0.000 0.601 202 E N 2.559 122.593 120.200 -0.276 0.000 2.291 202 E HA -0.203 4.147 4.350 0.000 0.000 0.181 202 E C 0.862 177.430 176.600 -0.052 0.000 1.480 202 E CA 0.969 57.255 56.400 -0.190 0.000 0.674 202 E CB -1.388 28.160 29.700 -0.253 0.000 1.108 202 E HN 1.108 nan 8.360 nan 0.000 0.357 203 G N 0.345 109.126 108.800 -0.032 0.000 2.168 203 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 203 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 203 G C 0.149 175.058 174.900 0.015 0.000 0.997 203 G CA 0.681 45.777 45.100 -0.006 0.000 0.708 203 G HN 0.464 nan 8.290 nan 0.000 0.520 204 S N -0.139 115.583 115.700 0.036 0.000 2.472 204 S HA 0.759 5.229 4.470 0.000 0.000 0.303 204 S C -0.054 174.561 174.600 0.025 0.000 1.099 204 S CA -0.252 57.972 58.200 0.040 0.000 1.077 204 S CB 2.130 65.371 63.200 0.068 0.000 1.031 204 S HN 0.433 nan 8.310 nan 0.000 0.487 205 T N 2.096 116.653 114.554 0.005 0.000 2.840 205 T HA 0.506 4.856 4.350 0.000 0.000 0.287 205 T C -0.673 174.011 174.700 -0.026 0.000 0.991 205 T CA -0.512 61.580 62.100 -0.013 0.000 0.964 205 T CB 1.189 70.048 68.868 -0.016 0.000 0.954 205 T HN 0.341 nan 8.240 nan 0.000 0.438 206 V N 2.997 122.884 119.914 -0.046 0.000 2.459 206 V HA 0.523 4.643 4.120 0.000 0.000 0.295 206 V C -0.026 176.019 176.094 -0.080 0.000 1.029 206 V CA -0.718 61.547 62.300 -0.057 0.000 0.874 206 V CB 1.782 33.567 31.823 -0.063 0.000 0.985 206 V HN 0.860 nan 8.190 nan 0.000 0.438 207 E N 4.013 124.172 120.200 -0.070 0.000 2.216 207 E HA 0.392 4.742 4.350 0.000 0.000 0.260 207 E C -1.175 175.382 176.600 -0.071 0.000 0.880 207 E CA -0.847 55.504 56.400 -0.080 0.000 0.765 207 E CB 1.243 30.909 29.700 -0.056 0.000 1.174 207 E HN 0.434 nan 8.360 nan 0.000 0.417 208 K N 2.408 122.750 120.400 -0.097 0.000 2.159 208 K HA 0.356 4.676 4.320 0.000 0.000 0.266 208 K C -0.015 176.562 176.600 -0.037 0.000 0.975 208 K CA -0.485 55.759 56.287 -0.071 0.000 0.865 208 K CB 1.677 34.121 32.500 -0.093 0.000 1.087 208 K HN 0.613 nan 8.250 nan 0.000 0.446 209 T N -2.073 112.485 114.554 0.007 0.000 2.950 209 T HA 0.739 5.090 4.350 0.000 0.000 0.288 209 T C -0.317 174.446 174.700 0.106 0.000 1.035 209 T CA -0.865 61.275 62.100 0.066 0.000 1.028 209 T CB 1.614 70.514 68.868 0.053 0.000 1.109 209 T HN 0.183 nan 8.240 nan 0.000 0.514 210 V N 0.131 120.163 119.914 0.197 0.000 3.000 210 V HA 0.733 4.853 4.120 0.000 0.000 0.300 210 V C -0.894 175.398 176.094 0.330 0.000 1.251 210 V CA -0.727 61.729 62.300 0.261 0.000 0.972 210 V CB 2.016 34.020 31.823 0.302 0.000 1.065 210 V HN 1.466 nan 8.190 nan 0.000 0.431 211 A N 6.048 129.011 122.820 0.239 0.000 2.337 211 A HA 1.022 5.342 4.320 0.000 0.000 0.331 211 A C -2.896 174.638 177.584 -0.084 0.000 1.137 211 A CA -1.835 50.247 52.037 0.074 0.000 0.807 211 A CB 1.553 20.559 19.000 0.011 0.000 1.250 211 A HN 0.608 nan 8.150 nan 0.000 0.468 212 P HA 0.255 nan 4.420 nan 0.000 0.271 212 P C 0.420 177.541 177.300 -0.298 0.000 1.216 212 P CA 0.181 62.728 63.100 -0.922 0.000 0.771 212 P CB 1.076 32.019 31.700 -1.261 0.000 0.864 213 T N -0.483 114.007 114.554 -0.106 0.000 2.482 213 T HA 0.724 5.075 4.350 0.000 0.000 0.211 213 T C -0.220 174.476 174.700 -0.007 0.000 0.922 213 T CA -0.058 62.032 62.100 -0.015 0.000 1.141 213 T CB 0.761 69.667 68.868 0.063 0.000 2.503 213 T HN 0.326 nan 8.240 nan 0.000 0.487 214 E N -1.892 118.331 120.200 0.038 0.000 1.348 214 E HA 0.358 4.708 4.350 0.000 0.000 0.195 214 E C -0.184 176.445 176.600 0.047 0.000 2.131 214 E CA 0.370 56.798 56.400 0.047 0.000 1.238 214 E CB 0.373 30.086 29.700 0.021 0.000 1.213 214 E HN 1.638 nan 8.360 nan 0.000 0.724 215 C N -1.734 117.589 119.300 0.039 0.000 6.091 215 C HA -0.041 4.419 4.460 0.000 0.000 0.209 215 C C 0.598 175.611 174.990 0.038 0.000 1.158 215 C CA 0.818 59.856 59.018 0.034 0.000 1.013 215 C CB -1.890 25.870 27.740 0.034 0.000 2.275 215 C HN 0.852 nan 8.230 nan 0.000 0.677 216 S N 0.000 115.730 115.700 0.050 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.230 58.200 0.050 0.000 1.107 216 S CB 0.000 63.234 63.200 0.057 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517