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 3ctm_1_H DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WTQGPEIXXX XXXXXXKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIVNIPQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYTCP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.029 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 I N 2.797 123.348 120.570 -0.031 0.000 2.404 4 I HA 0.369 4.539 4.170 0.000 0.000 0.293 4 I C -0.211 175.869 176.117 -0.062 0.000 0.992 4 I CA -0.220 61.052 61.300 -0.047 0.000 1.149 4 I CB 1.764 39.745 38.000 -0.033 0.000 1.315 4 I HN 0.332 nan 8.210 nan 0.000 0.446 5 E N 3.049 123.185 120.200 -0.106 0.000 2.266 5 E HA 0.421 4.771 4.350 0.000 0.000 0.268 5 E C -0.950 175.531 176.600 -0.198 0.000 0.879 5 E CA -0.762 55.565 56.400 -0.123 0.000 0.762 5 E CB 2.158 31.788 29.700 -0.115 0.000 1.199 5 E HN 0.571 nan 8.360 nan 0.000 0.422 6 S N 1.393 117.016 115.700 -0.129 0.000 2.573 6 S HA 0.015 4.485 4.470 0.000 0.000 0.277 6 S C 0.180 174.683 174.600 -0.162 0.000 1.346 6 S CA 0.163 58.301 58.200 -0.103 0.000 1.034 6 S CB 0.323 63.512 63.200 -0.019 0.000 0.879 6 S HN 0.505 nan 8.310 nan 0.000 0.528 7 Y N 1.472 121.776 120.300 0.008 0.000 2.510 7 Y HA 0.159 4.709 4.550 0.000 0.000 0.273 7 Y C 2.172 178.073 175.900 0.001 0.000 1.119 7 Y CA -0.035 58.068 58.100 0.005 0.000 1.286 7 Y CB -0.334 38.128 38.460 0.003 0.000 1.061 7 Y HN 0.704 nan 8.280 nan 0.000 0.542 8 C N -0.933 118.447 119.300 0.133 0.000 2.568 8 C HA 0.158 4.618 4.460 0.000 0.000 0.284 8 C C 0.657 175.676 174.990 0.049 0.000 1.338 8 C CA 0.262 59.324 59.018 0.073 0.000 1.724 8 C CB -0.482 27.283 27.740 0.041 0.000 2.131 8 C HN 0.367 nan 8.230 nan 0.000 0.513 9 N N 0.231 118.955 118.700 0.039 0.000 2.549 9 N HA 0.181 4.921 4.740 0.000 0.000 0.290 9 N C 0.142 175.671 175.510 0.031 0.000 1.122 9 N CA -0.213 52.861 53.050 0.039 0.000 0.885 9 N CB 0.825 39.335 38.487 0.039 0.000 1.455 9 N HN 0.058 nan 8.380 nan 0.000 0.521 10 K N 1.131 121.549 120.400 0.030 0.000 2.283 10 K HA 0.004 4.324 4.320 0.000 0.000 0.202 10 K C 0.218 176.835 176.600 0.027 0.000 1.048 10 K CA 0.755 57.051 56.287 0.016 0.000 0.948 10 K CB 0.400 32.907 32.500 0.013 0.000 0.742 10 K HN 0.565 nan 8.250 nan 0.000 0.458 11 E N 0.682 120.912 120.200 0.050 0.000 2.511 11 E HA -0.084 4.266 4.350 0.000 0.000 0.196 11 E C 1.477 178.117 176.600 0.068 0.000 1.066 11 E CA 0.173 56.613 56.400 0.066 0.000 0.871 11 E CB 0.034 29.795 29.700 0.103 0.000 0.863 11 E HN 0.091 nan 8.360 nan 0.000 0.520 12 L N -0.161 121.091 121.223 0.048 0.000 2.240 12 L HA 0.083 4.423 4.340 0.000 0.000 0.211 12 L C 1.178 178.066 176.870 0.031 0.000 1.106 12 L CA 1.419 56.284 54.840 0.042 0.000 0.793 12 L CB -0.589 41.487 42.059 0.027 0.000 0.927 12 L HN 0.236 nan 8.230 nan 0.000 0.446 13 G N -0.852 107.960 108.800 0.020 0.000 2.627 13 G HA2 -0.158 3.802 3.960 0.000 0.000 0.214 13 G HA3 -0.158 3.802 3.960 0.000 0.000 0.214 13 G C -2.506 172.394 174.900 -0.001 0.000 1.331 13 G CA -0.430 44.676 45.100 0.011 0.000 0.891 13 G HN 0.090 nan 8.290 nan 0.000 0.539 14 P HA 0.470 nan 4.420 nan 0.000 0.271 14 P C -0.192 177.103 177.300 -0.007 0.000 1.233 14 P CA -0.296 62.798 63.100 -0.010 0.000 0.764 14 P CB 0.822 32.517 31.700 -0.009 0.000 0.825 15 L N 6.748 127.964 121.223 -0.012 0.000 2.439 15 L HA 0.349 4.689 4.340 0.000 0.000 0.269 15 L C -1.393 175.475 176.870 -0.004 0.000 1.179 15 L CA -1.263 53.574 54.840 -0.005 0.000 0.828 15 L CB -0.914 41.140 42.059 -0.008 0.000 1.106 15 L HN 0.374 nan 8.230 nan 0.000 0.467 16 P HA 0.284 nan 4.420 nan 0.000 0.285 16 P C -0.581 176.724 177.300 0.008 0.000 1.269 16 P CA -0.599 62.505 63.100 0.008 0.000 0.844 16 P CB 0.801 32.504 31.700 0.005 0.000 1.094 17 T N 1.132 115.696 114.554 0.018 0.000 2.856 17 T HA 0.086 4.436 4.350 0.000 0.000 0.306 17 T C 0.466 175.173 174.700 0.011 0.000 1.062 17 T CA 0.075 62.186 62.100 0.019 0.000 1.083 17 T CB 0.259 69.146 68.868 0.032 0.000 0.984 17 T HN 0.296 nan 8.240 nan 0.000 0.542 18 K N 0.825 121.230 120.400 0.008 0.000 2.218 18 K HA 0.523 4.843 4.320 0.000 0.000 0.276 18 K C -0.163 176.434 176.600 -0.005 0.000 1.022 18 K CA -0.553 55.732 56.287 -0.002 0.000 0.946 18 K CB 0.595 33.093 32.500 -0.003 0.000 1.000 18 K HN 0.682 nan 8.250 nan 0.000 0.468 19 A N 4.797 127.604 122.820 -0.021 0.000 2.363 19 A HA 0.356 4.676 4.320 0.000 0.000 0.270 19 A C -2.091 175.477 177.584 -0.027 0.000 1.121 19 A CA -1.288 50.731 52.037 -0.031 0.000 0.800 19 A CB -0.150 18.815 19.000 -0.059 0.000 1.052 19 A HN 0.597 nan 8.150 nan 0.000 0.493 20 P HA 0.247 nan 4.420 nan 0.000 0.275 20 P C -0.201 177.080 177.300 -0.032 0.000 1.228 20 P CA -0.013 63.071 63.100 -0.027 0.000 0.786 20 P CB 0.588 32.270 31.700 -0.029 0.000 0.927 21 T N 0.885 115.422 114.554 -0.028 0.000 2.729 21 T HA 0.557 4.907 4.350 0.000 0.000 0.296 21 T C 0.180 174.862 174.700 -0.030 0.000 0.928 21 T CA -0.630 61.454 62.100 -0.027 0.000 1.045 21 T CB -0.100 68.755 68.868 -0.021 0.000 0.902 21 T HN 0.197 nan 8.240 nan 0.000 0.500 22 L N 2.304 123.508 121.223 -0.031 0.000 2.319 22 L HA 0.625 4.965 4.340 0.000 0.000 0.267 22 L C 0.849 177.706 176.870 -0.022 0.000 1.011 22 L CA -1.235 53.585 54.840 -0.033 0.000 0.818 22 L CB 1.686 43.720 42.059 -0.042 0.000 1.316 22 L HN 0.681 nan 8.230 nan 0.000 0.432 23 S N -0.026 115.663 115.700 -0.018 0.000 2.559 23 S HA 0.027 4.497 4.470 0.000 0.000 0.282 23 S C 0.979 175.579 174.600 -0.001 0.000 1.336 23 S CA 0.004 58.201 58.200 -0.005 0.000 1.037 23 S CB 0.493 63.695 63.200 0.003 0.000 0.853 23 S HN 0.665 nan 8.310 nan 0.000 0.523 24 K N 1.733 122.136 120.400 0.006 0.000 2.305 24 K HA 0.059 4.379 4.320 0.000 0.000 0.199 24 K C 0.574 177.186 176.600 0.020 0.000 1.047 24 K CA 0.125 56.417 56.287 0.009 0.000 0.976 24 K CB -0.028 32.476 32.500 0.007 0.000 0.765 24 K HN 0.499 nan 8.250 nan 0.000 0.474 25 N N 1.249 119.966 118.700 0.028 0.000 2.419 25 N HA 0.004 4.744 4.740 0.000 0.000 0.264 25 N C 1.089 176.641 175.510 0.069 0.000 1.031 25 N CA -0.037 53.040 53.050 0.045 0.000 0.951 25 N CB 1.505 40.018 38.487 0.043 0.000 1.101 25 N HN -0.263 nan 8.380 nan 0.000 0.488 26 V N 5.021 124.990 119.914 0.091 0.000 2.278 26 V HA -0.306 3.814 4.120 0.000 0.000 0.251 26 V C 2.435 178.683 176.094 0.257 0.000 1.062 26 V CA 1.596 63.989 62.300 0.155 0.000 1.038 26 V CB -0.649 31.283 31.823 0.181 0.000 0.646 26 V HN 0.656 nan 8.190 nan 0.000 0.447 27 L N -0.013 121.334 121.223 0.206 0.000 2.079 27 L HA -0.214 4.126 4.340 0.000 0.000 0.210 27 L C 2.466 179.474 176.870 0.231 0.000 1.081 27 L CA 1.726 56.699 54.840 0.221 0.000 0.752 27 L CB -0.919 41.199 42.059 0.098 0.000 0.896 27 L HN 0.351 nan 8.230 nan 0.000 0.433 28 D N 0.092 120.575 120.400 0.139 0.000 2.149 28 D HA -0.164 4.476 4.640 0.000 0.000 0.198 28 D C 2.162 178.509 176.300 0.079 0.000 0.990 28 D CA 1.006 55.063 54.000 0.094 0.000 0.839 28 D CB -0.156 40.674 40.800 0.051 0.000 0.948 28 D HN 0.133 nan 8.370 nan 0.000 0.460 29 L N -0.260 120.994 121.223 0.053 0.000 2.263 29 L HA -0.149 4.192 4.340 0.000 0.000 0.216 29 L C 1.754 178.491 176.870 -0.222 0.000 1.111 29 L CA 1.213 55.986 54.840 -0.112 0.000 0.773 29 L CB -0.816 41.121 42.059 -0.202 0.000 0.906 29 L HN 0.032 nan 8.230 nan 0.000 0.439 30 F N -2.085 117.873 119.950 0.013 0.000 2.749 30 F HA 0.189 4.716 4.527 0.000 0.000 0.300 30 F C 1.634 177.434 175.800 -0.001 0.000 1.103 30 F CA -0.177 57.832 58.000 0.016 0.000 1.342 30 F CB -0.171 38.856 39.000 0.045 0.000 1.098 30 F HN -0.166 nan 8.300 nan 0.000 0.586 31 S N 0.892 116.671 115.700 0.133 0.000 2.562 31 S HA 0.210 4.680 4.470 0.000 0.000 0.281 31 S C 0.667 175.277 174.600 0.016 0.000 1.333 31 S CA -0.244 57.998 58.200 0.070 0.000 1.052 31 S CB 0.451 63.681 63.200 0.051 0.000 0.884 31 S HN 0.308 nan 8.310 nan 0.000 0.506 32 L N 3.710 124.936 121.223 0.005 0.000 3.014 32 L HA 0.282 4.623 4.340 0.000 0.000 0.263 32 L C 0.542 177.408 176.870 -0.006 0.000 1.207 32 L CA -0.176 54.643 54.840 -0.034 0.000 1.017 32 L CB 0.032 42.041 42.059 -0.083 0.000 1.360 32 L HN 0.549 nan 8.230 nan 0.000 0.560 33 K N 0.830 121.238 120.400 0.013 0.000 2.489 33 K HA 0.189 4.509 4.320 0.000 0.000 0.278 33 K C 1.219 177.835 176.600 0.027 0.000 1.000 33 K CA 0.858 57.161 56.287 0.028 0.000 1.012 33 K CB 0.439 32.957 32.500 0.031 0.000 0.903 33 K HN 0.271 nan 8.250 nan 0.000 0.485 34 G N 2.260 111.088 108.800 0.046 0.000 2.155 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 34 G C -0.246 174.680 174.900 0.045 0.000 0.983 34 G CA 0.310 45.441 45.100 0.051 0.000 0.676 34 G HN 0.534 nan 8.290 nan 0.000 0.528 35 K N -0.572 119.849 120.400 0.035 0.000 2.328 35 K HA 0.690 5.010 4.320 0.000 0.000 0.246 35 K C -0.405 176.212 176.600 0.029 0.000 0.955 35 K CA -0.909 55.387 56.287 0.014 0.000 0.817 35 K CB 2.900 35.379 32.500 -0.036 0.000 1.208 35 K HN 0.036 nan 8.250 nan 0.000 0.432 36 V N 1.349 121.275 119.914 0.021 0.000 2.459 36 V HA 0.592 4.712 4.120 0.000 0.000 0.295 36 V C -0.568 175.505 176.094 -0.034 0.000 1.029 36 V CA -0.888 61.401 62.300 -0.017 0.000 0.874 36 V CB 1.419 33.228 31.823 -0.022 0.000 0.985 36 V HN 0.895 nan 8.190 nan 0.000 0.438 37 A N 3.041 125.824 122.820 -0.062 0.000 2.331 37 A HA 0.802 5.122 4.320 0.000 0.000 0.320 37 A C -0.266 177.319 177.584 0.001 0.000 1.138 37 A CA -0.498 51.539 52.037 0.001 0.000 0.790 37 A CB 1.723 20.745 19.000 0.037 0.000 1.206 37 A HN 0.740 nan 8.150 nan 0.000 0.470 38 S N 1.501 117.215 115.700 0.024 0.000 2.456 38 S HA 0.601 5.071 4.470 0.000 0.000 0.316 38 S C -1.040 173.378 174.600 -0.302 0.000 1.089 38 S CA -0.378 57.815 58.200 -0.012 0.000 1.101 38 S CB 0.669 63.965 63.200 0.160 0.000 0.995 38 S HN 0.808 nan 8.310 nan 0.000 0.468 39 V N 5.546 125.393 119.914 -0.112 0.000 2.349 39 V HA 0.384 4.504 4.120 0.000 0.000 0.284 39 V C 0.640 176.535 176.094 -0.332 0.000 1.014 39 V CA -0.817 61.335 62.300 -0.248 0.000 0.826 39 V CB 1.243 33.025 31.823 -0.069 0.000 1.009 39 V HN 1.010 nan 8.190 nan 0.000 0.431 40 T N 0.930 115.000 114.554 -0.807 0.000 2.860 40 T HA 0.474 4.824 4.350 0.000 0.000 0.299 40 T C 1.205 175.760 174.700 -0.241 0.000 1.045 40 T CA 0.470 62.058 62.100 -0.853 0.000 1.071 40 T CB 1.208 69.505 68.868 -0.951 0.000 0.985 40 T HN 1.965 nan 8.240 nan 0.000 0.537 41 G N 1.020 109.799 108.800 -0.035 0.000 2.249 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 41 G C 0.452 175.410 174.900 0.096 0.000 1.036 41 G CA 0.371 45.501 45.100 0.050 0.000 0.824 41 G HN 1.691 nan 8.290 nan 0.000 0.504 42 S N -0.733 115.076 115.700 0.183 0.000 2.573 42 S HA 0.438 4.908 4.470 0.000 0.000 0.244 42 S C 1.657 176.430 174.600 0.288 0.000 0.984 42 S CA 0.729 59.077 58.200 0.247 0.000 1.001 42 S CB 0.627 63.994 63.200 0.278 0.000 0.788 42 S HN 1.341 nan 8.310 nan 0.000 0.456 43 S N -0.136 115.672 115.700 0.180 0.000 2.575 43 S HA 0.575 5.045 4.470 0.000 0.000 0.215 43 S C 0.832 175.385 174.600 -0.078 0.000 0.966 43 S CA 0.092 58.312 58.200 0.033 0.000 0.911 43 S CB 0.177 63.429 63.200 0.087 0.000 0.780 43 S HN 0.920 nan 8.310 nan 0.000 0.514 44 G N -1.449 107.379 108.800 0.048 0.000 2.356 44 G HA2 0.557 4.517 3.960 0.000 0.000 0.294 44 G HA3 0.557 4.517 3.960 0.000 0.000 0.294 44 G C 0.147 175.118 174.900 0.118 0.000 1.423 44 G CA -0.043 45.083 45.100 0.043 0.000 0.806 44 G HN 1.187 nan 8.290 nan 0.000 0.527 45 G N -0.392 108.473 108.800 0.108 0.000 2.574 45 G HA2 -0.159 3.801 3.960 0.000 0.000 0.286 45 G HA3 -0.159 3.801 3.960 0.000 0.000 0.286 45 G C 1.236 176.169 174.900 0.054 0.000 1.212 45 G CA 0.818 45.966 45.100 0.080 0.000 0.979 45 G HN 1.330 nan 8.290 nan 0.000 0.557 46 I N 1.753 122.321 120.570 -0.002 0.000 2.142 46 I HA -0.071 4.099 4.170 0.000 0.000 0.240 46 I C 3.233 179.241 176.117 -0.183 0.000 1.078 46 I CA 2.567 63.805 61.300 -0.103 0.000 1.343 46 I CB -2.335 35.602 38.000 -0.104 0.000 1.046 46 I HN 0.752 nan 8.210 nan 0.000 0.405 47 G N 0.674 109.411 108.800 -0.105 0.000 2.476 47 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 47 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 47 G C 1.652 176.531 174.900 -0.036 0.000 1.164 47 G CA 0.704 45.740 45.100 -0.107 0.000 0.768 47 G HN 0.583 nan 8.290 nan 0.000 0.560 48 W N 1.647 122.884 121.300 -0.105 0.000 2.355 48 W HA -0.043 4.617 4.660 0.000 0.000 0.309 48 W C 2.574 179.030 176.519 -0.104 0.000 1.206 48 W CA 1.542 58.846 57.345 -0.069 0.000 1.284 48 W CB -0.217 29.221 29.460 -0.036 0.000 1.145 48 W HN 0.329 nan 8.180 nan 0.000 0.502 49 A N 0.735 123.347 122.820 -0.347 0.000 1.883 49 A HA -0.219 4.101 4.320 0.000 0.000 0.217 49 A C 2.058 179.324 177.584 -0.530 0.000 1.186 49 A CA 2.487 54.245 52.037 -0.465 0.000 0.624 49 A CB -1.211 17.639 19.000 -0.250 0.000 0.822 49 A HN 0.189 nan 8.150 nan 0.000 0.444 50 V N -0.269 119.309 119.914 -0.560 0.000 2.358 50 V HA -0.217 3.903 4.120 0.000 0.000 0.246 50 V C 3.046 178.663 176.094 -0.794 0.000 1.047 50 V CA 1.790 63.621 62.300 -0.781 0.000 1.035 50 V CB -1.277 29.958 31.823 -0.980 0.000 0.658 50 V HN 0.642 nan 8.190 nan 0.000 0.452 51 A N 0.068 122.581 122.820 -0.513 0.000 1.873 51 A HA -0.336 3.984 4.320 0.000 0.000 0.218 51 A C 2.253 179.606 177.584 -0.385 0.000 1.193 51 A CA 2.390 54.245 52.037 -0.303 0.000 0.629 51 A CB -0.638 18.328 19.000 -0.056 0.000 0.826 51 A HN 0.628 nan 8.150 nan 0.000 0.447 52 E N -0.301 119.483 120.200 -0.694 0.000 2.058 52 E HA -0.117 4.233 4.350 0.000 0.000 0.194 52 E C 2.104 178.429 176.600 -0.458 0.000 0.997 52 E CA 1.408 57.423 56.400 -0.642 0.000 0.801 52 E CB -0.348 28.846 29.700 -0.844 0.000 0.746 52 E HN 0.528 nan 8.360 nan 0.000 0.450 53 A N 0.235 122.807 122.820 -0.414 0.000 1.883 53 A HA -0.213 4.107 4.320 0.000 0.000 0.217 53 A C 2.108 179.635 177.584 -0.095 0.000 1.186 53 A CA 1.672 53.551 52.037 -0.263 0.000 0.624 53 A CB -1.192 17.655 19.000 -0.256 0.000 0.822 53 A HN 0.566 nan 8.150 nan 0.000 0.444 54 Y N -0.637 119.558 120.300 -0.176 0.000 2.242 54 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 54 Y C 2.971 178.788 175.900 -0.138 0.000 1.137 54 Y CA 0.243 58.278 58.100 -0.110 0.000 1.181 54 Y CB -0.181 38.238 38.460 -0.067 0.000 0.989 54 Y HN 0.419 nan 8.280 nan 0.000 0.527 55 A N 0.367 123.155 122.820 -0.054 0.000 1.902 55 A HA -0.255 4.065 4.320 0.000 0.000 0.217 55 A C 1.979 179.347 177.584 -0.361 0.000 1.181 55 A CA 1.615 53.557 52.037 -0.158 0.000 0.623 55 A CB -0.698 18.207 19.000 -0.159 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 Q N -0.829 118.621 119.800 -0.583 0.000 2.226 56 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 56 Q C 1.894 177.798 176.000 -0.160 0.000 0.975 56 Q CA 1.194 56.697 55.803 -0.500 0.000 0.866 56 Q CB -0.294 28.193 28.738 -0.419 0.000 0.915 56 Q HN 0.675 nan 8.270 nan 0.000 0.440 57 A N -0.523 122.253 122.820 -0.074 0.000 2.307 57 A HA 0.393 4.713 4.320 0.000 0.000 0.218 57 A C 1.297 178.888 177.584 0.012 0.000 1.228 57 A CA 0.614 52.655 52.037 0.007 0.000 0.857 57 A CB 0.034 19.073 19.000 0.065 0.000 0.897 57 A HN 0.408 nan 8.150 nan 0.000 0.495 58 G N -2.069 106.732 108.800 0.001 0.000 2.159 58 G HA2 0.141 4.102 3.960 0.000 0.000 0.227 58 G HA3 0.141 4.102 3.960 0.000 0.000 0.227 58 G C 0.335 175.260 174.900 0.041 0.000 0.986 58 G CA 0.095 45.212 45.100 0.028 0.000 0.651 58 G HN 1.519 nan 8.290 nan 0.000 0.523 59 A N 0.350 123.192 122.820 0.035 0.000 2.327 59 A HA 0.593 4.913 4.320 0.000 0.000 0.283 59 A C 0.104 177.748 177.584 0.101 0.000 1.127 59 A CA -0.230 51.834 52.037 0.046 0.000 0.810 59 A CB 0.480 19.481 19.000 0.002 0.000 1.066 59 A HN 0.217 nan 8.150 nan 0.000 0.492 60 D N 1.288 121.771 120.400 0.139 0.000 2.390 60 D HA 0.354 4.994 4.640 0.000 0.000 0.249 60 D C -0.453 175.893 176.300 0.077 0.000 1.144 60 D CA 0.412 54.549 54.000 0.229 0.000 0.880 60 D CB 1.353 42.410 40.800 0.428 0.000 1.182 60 D HN 0.125 nan 8.370 nan 0.000 0.451 61 V N 1.607 121.606 119.914 0.141 0.000 2.448 61 V HA 0.527 4.647 4.120 0.000 0.000 0.295 61 V C 0.184 176.341 176.094 0.105 0.000 1.025 61 V CA -0.969 61.387 62.300 0.093 0.000 0.859 61 V CB 1.635 33.566 31.823 0.179 0.000 0.988 61 V HN 0.655 nan 8.190 nan 0.000 0.431 62 A N 6.520 129.332 122.820 -0.014 0.000 2.289 62 A HA 0.791 5.112 4.320 0.000 0.000 0.298 62 A C -0.425 177.372 177.584 0.355 0.000 1.208 62 A CA -0.347 51.799 52.037 0.182 0.000 0.845 62 A CB 0.181 19.166 19.000 -0.025 0.000 1.125 62 A HN 0.781 nan 8.150 nan 0.000 0.517 63 I N 1.603 122.440 120.570 0.446 0.000 2.437 63 I HA 0.348 4.518 4.170 0.000 0.000 0.298 63 I C -0.936 175.485 176.117 0.506 0.000 0.984 63 I CA -0.391 61.198 61.300 0.481 0.000 1.214 63 I CB 1.489 39.738 38.000 0.414 0.000 1.365 63 I HN 0.696 nan 8.210 nan 0.000 0.469 64 W N 6.670 128.129 121.300 0.264 0.000 2.587 64 W HA 0.530 5.190 4.660 0.000 0.000 0.324 64 W C -0.541 176.138 176.519 0.266 0.000 1.040 64 W CA -0.561 56.915 57.345 0.218 0.000 1.222 64 W CB 0.980 30.513 29.460 0.122 0.000 1.381 64 W HN 0.325 nan 8.180 nan 0.000 0.483 65 Y N 0.028 120.524 120.300 0.328 0.000 2.689 65 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 65 Y C -0.214 175.807 175.900 0.202 0.000 1.190 65 Y CA -1.276 56.965 58.100 0.234 0.000 1.063 65 Y CB 1.355 39.913 38.460 0.163 0.000 1.294 65 Y HN 0.531 nan 8.280 nan 0.000 0.466 66 N N -1.029 117.869 118.700 0.330 0.000 3.137 66 N HA 0.018 4.758 4.740 0.000 0.000 0.265 66 N C 0.785 176.452 175.510 0.262 0.000 0.926 66 N CA 0.625 53.785 53.050 0.184 0.000 1.169 66 N CB 0.497 39.066 38.487 0.136 0.000 1.394 66 N HN 0.591 nan 8.380 nan 0.000 1.009 67 S N -0.459 115.376 115.700 0.225 0.000 2.496 67 S HA 0.094 4.564 4.470 0.000 0.000 0.224 67 S C -0.663 173.837 174.600 -0.166 0.000 0.996 67 S CA 0.554 58.776 58.200 0.037 0.000 0.927 67 S CB -0.026 63.175 63.200 0.001 0.000 0.774 67 S HN 0.360 nan 8.310 nan 0.000 0.524 68 H N 0.709 119.862 119.070 0.138 0.000 2.860 68 H HA 0.407 4.963 4.556 0.000 0.000 0.312 68 H C -2.911 172.329 175.328 -0.147 0.000 0.995 68 H CA -2.064 53.992 56.048 0.013 0.000 1.311 68 H CB 0.589 30.345 29.762 -0.009 0.000 1.478 68 H HN -0.001 nan 8.280 nan 0.000 0.508 69 P HA 0.049 nan 4.420 nan 0.000 0.264 69 P C -0.131 176.757 177.300 -0.687 0.000 1.183 69 P CA 0.133 62.765 63.100 -0.781 0.000 0.763 69 P CB 0.849 32.328 31.700 -0.369 0.000 0.807 70 A N 2.458 124.700 122.820 -0.964 0.000 2.610 70 A HA 0.124 4.445 4.320 0.000 0.000 0.291 70 A C 1.200 178.645 177.584 -0.231 0.000 1.116 70 A CA -0.175 51.608 52.037 -0.422 0.000 0.963 70 A CB -0.242 18.649 19.000 -0.182 0.000 1.220 70 A HN 0.340 nan 8.150 nan 0.000 0.530 71 D N 0.874 121.130 120.400 -0.239 0.000 2.144 71 D HA -0.146 4.494 4.640 0.000 0.000 0.200 71 D C 1.488 177.756 176.300 -0.053 0.000 0.978 71 D CA 1.110 55.054 54.000 -0.093 0.000 0.833 71 D CB 0.142 40.892 40.800 -0.083 0.000 0.961 71 D HN 0.548 nan 8.370 nan 0.000 0.470 72 E N 1.334 121.476 120.200 -0.096 0.000 2.070 72 E HA -0.188 4.162 4.350 0.000 0.000 0.197 72 E C 1.994 178.577 176.600 -0.027 0.000 1.004 72 E CA 0.858 57.217 56.400 -0.067 0.000 0.805 72 E CB -0.248 29.381 29.700 -0.118 0.000 0.744 72 E HN 0.377 nan 8.360 nan 0.000 0.451 73 K N 0.612 120.937 120.400 -0.125 0.000 2.057 73 K HA -0.057 4.263 4.320 0.000 0.000 0.207 73 K C 2.249 178.986 176.600 0.229 0.000 1.049 73 K CA 1.108 57.312 56.287 -0.138 0.000 0.931 73 K CB -0.156 31.997 32.500 -0.577 0.000 0.714 73 K HN 0.070 nan 8.250 nan 0.000 0.440 74 A N 1.517 124.442 122.820 0.176 0.000 1.930 74 A HA -0.186 4.134 4.320 0.000 0.000 0.217 74 A C 1.884 179.598 177.584 0.216 0.000 1.175 74 A CA 1.455 53.636 52.037 0.240 0.000 0.627 74 A CB -0.300 18.809 19.000 0.181 0.000 0.815 74 A HN 0.272 nan 8.150 nan 0.000 0.443 75 E N -1.537 118.755 120.200 0.154 0.000 2.107 75 E HA -0.163 4.188 4.350 0.000 0.000 0.191 75 E C 1.860 178.547 176.600 0.146 0.000 0.982 75 E CA 1.089 57.563 56.400 0.123 0.000 0.809 75 E CB -0.260 29.485 29.700 0.075 0.000 0.756 75 E HN 0.864 nan 8.360 nan 0.000 0.459 76 H N 0.780 119.915 119.070 0.109 0.000 2.319 76 H HA -0.121 4.435 4.556 0.000 0.000 0.297 76 H C 1.814 177.243 175.328 0.170 0.000 1.097 76 H CA 1.714 57.839 56.048 0.128 0.000 1.285 76 H CB -0.122 29.747 29.762 0.179 0.000 1.368 76 H HN 0.075 nan 8.280 nan 0.000 0.495 77 L N -0.057 121.333 121.223 0.277 0.000 2.093 77 L HA -0.168 4.173 4.340 0.000 0.000 0.208 77 L C 2.662 179.645 176.870 0.187 0.000 1.085 77 L CA 1.255 56.284 54.840 0.314 0.000 0.755 77 L CB -0.468 41.838 42.059 0.411 0.000 0.904 77 L HN 0.460 nan 8.230 nan 0.000 0.435 78 Q N 0.301 120.178 119.800 0.129 0.000 1.990 78 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 78 Q C 2.254 178.245 176.000 -0.016 0.000 0.980 78 Q CA 1.394 57.239 55.803 0.069 0.000 0.832 78 Q CB -0.116 28.668 28.738 0.075 0.000 0.897 78 Q HN 0.461 nan 8.270 nan 0.000 0.427 79 K N 0.014 120.382 120.400 -0.053 0.000 2.063 79 K HA -0.103 4.217 4.320 0.000 0.000 0.208 79 K C 2.161 178.635 176.600 -0.210 0.000 1.048 79 K CA 1.689 57.915 56.287 -0.102 0.000 0.928 79 K CB -0.130 32.323 32.500 -0.079 0.000 0.713 79 K HN 0.182 nan 8.250 nan 0.000 0.442 80 T N -0.320 113.992 114.554 -0.403 0.000 2.904 80 T HA -0.077 4.273 4.350 0.000 0.000 0.267 80 T C 1.114 175.386 174.700 -0.714 0.000 1.059 80 T CA 1.140 62.803 62.100 -0.728 0.000 1.137 80 T CB -0.074 68.011 68.868 -1.306 0.000 0.879 80 T HN 0.283 nan 8.240 nan 0.000 0.467 81 Y N -0.459 119.794 120.300 -0.079 0.000 2.527 81 Y HA 0.440 4.990 4.550 0.000 0.000 0.247 81 Y C 1.730 177.613 175.900 -0.028 0.000 1.138 81 Y CA -0.416 57.660 58.100 -0.040 0.000 1.228 81 Y CB 0.674 39.120 38.460 -0.023 0.000 1.252 81 Y HN 0.233 nan 8.280 nan 0.000 0.531 82 G N 1.637 110.470 108.800 0.055 0.000 2.179 82 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 82 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 82 G C 0.042 174.933 174.900 -0.015 0.000 1.010 82 G CA 0.432 45.535 45.100 0.004 0.000 0.736 82 G HN 0.391 nan 8.290 nan 0.000 0.513 83 V N -3.165 116.772 119.914 0.039 0.000 2.850 83 V HA 0.761 4.882 4.120 0.000 0.000 0.315 83 V C 0.624 176.732 176.094 0.023 0.000 1.064 83 V CA -1.798 60.527 62.300 0.042 0.000 0.979 83 V CB 1.459 33.364 31.823 0.137 0.000 1.039 83 V HN 0.277 nan 8.190 nan 0.000 0.452 84 H N 1.493 120.686 119.070 0.205 0.000 2.683 84 H HA 0.652 5.208 4.556 0.000 0.000 0.339 84 H C -0.131 175.417 175.328 0.366 0.000 1.081 84 H CA 0.418 56.609 56.048 0.237 0.000 1.432 84 H CB 1.626 31.522 29.762 0.222 0.000 1.462 84 H HN 0.860 nan 8.280 nan 0.000 0.557 85 S N 2.189 118.154 115.700 0.442 0.000 2.543 85 S HA 0.420 4.890 4.470 0.000 0.000 0.271 85 S C -1.115 173.705 174.600 0.365 0.000 1.148 85 S CA -0.875 57.602 58.200 0.462 0.000 0.914 85 S CB 1.722 65.134 63.200 0.353 0.000 1.096 85 S HN 0.726 nan 8.310 nan 0.000 0.471 86 K N 2.121 122.784 120.400 0.438 0.000 2.502 86 K HA 0.805 5.125 4.320 0.000 0.000 0.257 86 K C -1.402 175.289 176.600 0.151 0.000 0.938 86 K CA -0.723 55.676 56.287 0.187 0.000 0.819 86 K CB 1.877 34.403 32.500 0.044 0.000 1.333 86 K HN 0.673 nan 8.250 nan 0.000 0.434 87 A N 2.977 125.794 122.820 -0.005 0.000 2.304 87 A HA 0.592 4.912 4.320 0.000 0.000 0.323 87 A C -1.663 175.881 177.584 -0.066 0.000 1.195 87 A CA -0.455 51.674 52.037 0.154 0.000 0.826 87 A CB 0.249 19.409 19.000 0.266 0.000 1.184 87 A HN 0.592 nan 8.150 nan 0.000 0.496 88 Y N 1.043 121.372 120.300 0.048 0.000 2.377 88 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 88 Y C 0.510 176.066 175.900 -0.574 0.000 1.011 88 Y CA -0.611 57.356 58.100 -0.221 0.000 1.093 88 Y CB 1.852 40.074 38.460 -0.397 0.000 1.201 88 Y HN 0.629 nan 8.280 nan 0.000 0.455 89 K N 3.408 123.483 120.400 -0.541 0.000 2.267 89 K HA 0.547 4.867 4.320 0.000 0.000 0.282 89 K C -1.352 175.065 176.600 -0.306 0.000 1.078 89 K CA -0.131 55.678 56.287 -0.795 0.000 0.903 89 K CB 0.393 32.538 32.500 -0.591 0.000 1.111 89 K HN 0.823 nan 8.250 nan 0.000 0.475 90 C N 3.949 123.141 119.300 -0.181 0.000 2.888 90 C HA 0.449 4.909 4.460 0.000 0.000 0.308 90 C C -1.183 173.872 174.990 0.108 0.000 1.213 90 C CA -0.944 58.078 59.018 0.007 0.000 1.461 90 C CB 1.597 29.381 27.740 0.073 0.000 1.934 90 C HN 0.918 nan 8.230 nan 0.000 0.474 91 N N 3.353 122.124 118.700 0.118 0.000 2.439 91 N HA 0.265 5.005 4.740 0.000 0.000 0.249 91 N C 0.617 176.247 175.510 0.199 0.000 1.003 91 N CA -0.255 52.877 53.050 0.137 0.000 0.942 91 N CB 1.027 39.569 38.487 0.093 0.000 1.115 91 N HN 0.750 nan 8.380 nan 0.000 0.505 92 I N 2.829 123.530 120.570 0.217 0.000 2.335 92 I HA -0.237 3.933 4.170 0.000 0.000 0.251 92 I C 1.907 178.185 176.117 0.269 0.000 1.129 92 I CA 1.426 62.867 61.300 0.236 0.000 1.402 92 I CB -0.091 37.991 38.000 0.137 0.000 1.069 92 I HN 0.648 nan 8.210 nan 0.000 0.424 93 S N -1.327 114.503 115.700 0.218 0.000 2.593 93 S HA 0.025 4.495 4.470 0.000 0.000 0.217 93 S C 0.762 175.527 174.600 0.275 0.000 0.966 93 S CA -0.235 58.126 58.200 0.268 0.000 0.914 93 S CB -0.425 62.871 63.200 0.160 0.000 0.776 93 S HN 0.407 nan 8.310 nan 0.000 0.523 94 D N 2.717 123.231 120.400 0.190 0.000 2.443 94 D HA 0.310 4.950 4.640 0.000 0.000 0.221 94 D C -1.632 174.643 176.300 -0.042 0.000 1.097 94 D CA -2.443 51.594 54.000 0.062 0.000 0.865 94 D CB 1.834 42.665 40.800 0.053 0.000 1.034 94 D HN 0.025 nan 8.370 nan 0.000 0.511 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 1.260 178.422 177.300 -0.229 0.000 1.148 95 P CA 0.911 63.618 63.100 -0.655 0.000 0.822 95 P CB 0.560 31.612 31.700 -1.080 0.000 0.784 96 K N -0.178 120.135 120.400 -0.145 0.000 2.103 96 K HA -0.064 4.256 4.320 0.000 0.000 0.204 96 K C 2.421 179.008 176.600 -0.022 0.000 1.052 96 K CA 1.242 57.489 56.287 -0.068 0.000 0.945 96 K CB -0.297 32.170 32.500 -0.054 0.000 0.722 96 K HN -0.057 nan 8.250 nan 0.000 0.443 97 S N -0.019 115.679 115.700 -0.002 0.000 2.383 97 S HA -0.074 4.396 4.470 0.000 0.000 0.227 97 S C 1.842 176.485 174.600 0.071 0.000 1.026 97 S CA 1.037 59.255 58.200 0.030 0.000 0.981 97 S CB -0.053 63.174 63.200 0.046 0.000 0.818 97 S HN 0.184 nan 8.310 nan 0.000 0.472 98 V N 1.373 121.368 119.914 0.135 0.000 2.358 98 V HA -0.092 4.028 4.120 0.000 0.000 0.246 98 V C 2.447 178.644 176.094 0.171 0.000 1.047 98 V CA 2.007 64.465 62.300 0.263 0.000 1.035 98 V CB -0.719 31.315 31.823 0.353 0.000 0.658 98 V HN 0.509 nan 8.190 nan 0.000 0.452 99 E N -0.029 120.221 120.200 0.084 0.000 2.085 99 E HA -0.255 4.095 4.350 0.000 0.000 0.194 99 E C 2.235 178.843 176.600 0.014 0.000 0.994 99 E CA 1.737 58.163 56.400 0.043 0.000 0.801 99 E CB -0.015 29.692 29.700 0.012 0.000 0.743 99 E HN 0.682 nan 8.360 nan 0.000 0.453 100 E N -0.958 119.243 120.200 0.001 0.000 2.170 100 E HA -0.064 4.286 4.350 0.000 0.000 0.191 100 E C 2.025 178.590 176.600 -0.059 0.000 0.981 100 E CA 1.008 57.395 56.400 -0.021 0.000 0.830 100 E CB 0.170 29.860 29.700 -0.016 0.000 0.775 100 E HN 0.142 nan 8.360 nan 0.000 0.470 101 T N 1.755 116.250 114.554 -0.097 0.000 2.737 101 T HA -0.100 4.250 4.350 0.000 0.000 0.265 101 T C 1.877 176.386 174.700 -0.318 0.000 1.038 101 T CA 0.744 62.674 62.100 -0.283 0.000 1.144 101 T CB -0.033 68.539 68.868 -0.493 0.000 0.866 101 T HN 0.077 nan 8.240 nan 0.000 0.434 102 I N 1.288 121.801 120.570 -0.095 0.000 2.226 102 I HA -0.120 4.050 4.170 0.000 0.000 0.245 102 I C 2.627 178.713 176.117 -0.052 0.000 1.100 102 I CA 1.262 62.559 61.300 -0.005 0.000 1.374 102 I CB -1.373 36.667 38.000 0.067 0.000 1.057 102 I HN 0.189 nan 8.210 nan 0.000 0.413 103 S N 0.262 115.934 115.700 -0.048 0.000 2.382 103 S HA -0.234 4.236 4.470 0.000 0.000 0.228 103 S C 1.919 176.503 174.600 -0.026 0.000 1.027 103 S CA 1.418 59.598 58.200 -0.033 0.000 0.991 103 S CB -0.201 62.983 63.200 -0.026 0.000 0.823 103 S HN 0.406 nan 8.310 nan 0.000 0.469 104 Q N 1.508 121.278 119.800 -0.050 0.000 2.084 104 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 104 Q C 2.050 178.060 176.000 0.016 0.000 0.978 104 Q CA 1.685 57.486 55.803 -0.004 0.000 0.844 104 Q CB -0.378 28.379 28.738 0.032 0.000 0.898 104 Q HN 0.580 nan 8.270 nan 0.000 0.426 105 Q N -0.110 119.610 119.800 -0.133 0.000 2.050 105 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 105 Q C 2.049 178.174 176.000 0.208 0.000 0.980 105 Q CA 1.581 57.380 55.803 -0.006 0.000 0.840 105 Q CB -0.238 28.348 28.738 -0.254 0.000 0.898 105 Q HN 0.559 nan 8.270 nan 0.000 0.424 106 E N 1.133 121.389 120.200 0.093 0.000 2.118 106 E HA -0.250 4.100 4.350 0.000 0.000 0.195 106 E C 1.979 178.642 176.600 0.104 0.000 0.992 106 E CA 1.115 57.577 56.400 0.103 0.000 0.804 106 E CB 0.083 29.808 29.700 0.042 0.000 0.741 106 E HN 0.142 nan 8.360 nan 0.000 0.458 107 K N 0.106 120.549 120.400 0.071 0.000 2.025 107 K HA -0.154 4.166 4.320 0.000 0.000 0.207 107 K C 1.695 178.317 176.600 0.037 0.000 1.049 107 K CA 1.650 57.963 56.287 0.044 0.000 0.933 107 K CB 0.028 32.544 32.500 0.026 0.000 0.714 107 K HN 0.100 nan 8.250 nan 0.000 0.438 108 D N -0.214 120.221 120.400 0.057 0.000 2.144 108 D HA -0.147 4.493 4.640 0.000 0.000 0.199 108 D C 1.392 177.552 176.300 -0.233 0.000 0.984 108 D CA 1.280 55.233 54.000 -0.078 0.000 0.834 108 D CB -0.054 40.722 40.800 -0.040 0.000 0.955 108 D HN 0.234 nan 8.370 nan 0.000 0.465 109 F N -1.134 118.836 119.950 0.034 0.000 2.704 109 F HA 0.291 4.818 4.527 0.000 0.000 0.304 109 F C 2.027 177.840 175.800 0.020 0.000 1.094 109 F CA 0.338 58.355 58.000 0.028 0.000 1.275 109 F CB 0.800 39.844 39.000 0.074 0.000 1.073 109 F HN 0.041 nan 8.300 nan 0.000 0.586 110 G N 0.193 109.091 108.800 0.162 0.000 2.304 110 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 110 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 110 G C 0.532 175.495 174.900 0.106 0.000 1.014 110 G CA 0.649 45.809 45.100 0.100 0.000 0.619 110 G HN 0.524 nan 8.290 nan 0.000 0.525 111 T N -0.796 113.848 114.554 0.150 0.000 2.733 111 T HA 0.582 4.932 4.350 0.000 0.000 0.312 111 T C -1.894 172.888 174.700 0.138 0.000 1.590 111 T CA -0.096 62.078 62.100 0.122 0.000 1.005 111 T CB 1.203 70.127 68.868 0.093 0.000 1.528 111 T HN 0.823 nan 8.240 nan 0.000 0.496 112 I N 2.664 123.326 120.570 0.153 0.000 2.468 112 I HA 0.389 4.559 4.170 0.000 0.000 0.285 112 I C -0.393 175.904 176.117 0.300 0.000 1.039 112 I CA -0.676 60.741 61.300 0.195 0.000 1.074 112 I CB 2.106 40.245 38.000 0.232 0.000 1.228 112 I HN 0.632 nan 8.210 nan 0.000 0.436 113 D N 3.655 124.165 120.400 0.184 0.000 2.338 113 D HA 0.112 4.752 4.640 0.000 0.000 0.208 113 D C 0.130 176.480 176.300 0.084 0.000 0.997 113 D CA 0.655 54.697 54.000 0.069 0.000 0.880 113 D CB 0.628 41.408 40.800 -0.032 0.000 0.980 113 D HN 0.150 nan 8.370 nan 0.000 0.509 114 V N 0.807 120.838 119.914 0.194 0.000 2.588 114 V HA 0.446 4.566 4.120 0.000 0.000 0.304 114 V C -1.480 174.846 176.094 0.387 0.000 1.042 114 V CA -0.963 61.461 62.300 0.206 0.000 0.877 114 V CB 2.343 34.118 31.823 -0.079 0.000 0.996 114 V HN -0.024 nan 8.190 nan 0.000 0.425 115 F N 4.294 124.438 119.950 0.325 0.000 2.547 115 F HA 0.757 5.285 4.527 0.000 0.000 0.316 115 F C -0.649 175.276 175.800 0.209 0.000 1.121 115 F CA -0.560 57.579 58.000 0.231 0.000 0.911 115 F CB 2.015 41.105 39.000 0.149 0.000 1.179 115 F HN 0.246 nan 8.300 nan 0.000 0.443 116 V N 5.189 125.031 119.914 -0.120 0.000 2.378 116 V HA 0.700 4.820 4.120 0.000 0.000 0.288 116 V C -0.307 175.694 176.094 -0.155 0.000 1.016 116 V CA -0.799 61.515 62.300 0.024 0.000 0.840 116 V CB 1.279 33.149 31.823 0.079 0.000 0.994 116 V HN 0.906 nan 8.190 nan 0.000 0.431 117 A N 4.412 127.276 122.820 0.073 0.000 2.253 117 A HA 0.641 4.962 4.320 0.000 0.000 0.316 117 A C -0.080 177.488 177.584 -0.027 0.000 1.327 117 A CA -0.495 51.555 52.037 0.022 0.000 0.917 117 A CB -0.119 18.962 19.000 0.135 0.000 1.162 117 A HN 0.899 nan 8.150 nan 0.000 0.535 118 N N 1.683 120.326 118.700 -0.094 0.000 2.444 118 N HA 0.512 5.252 4.740 0.000 0.000 0.262 118 N C -0.101 175.369 175.510 -0.066 0.000 0.974 118 N CA -0.254 52.760 53.050 -0.061 0.000 0.933 118 N CB 1.811 40.259 38.487 -0.065 0.000 1.137 118 N HN 0.759 nan 8.380 nan 0.000 0.498 119 A N 1.665 124.453 122.820 -0.054 0.000 2.388 119 A HA 0.545 4.865 4.320 0.000 0.000 0.257 119 A C 1.009 178.578 177.584 -0.025 0.000 1.095 119 A CA -0.466 51.536 52.037 -0.057 0.000 0.791 119 A CB 0.046 18.998 19.000 -0.079 0.000 1.029 119 A HN 0.646 nan 8.150 nan 0.000 0.489 120 G N 0.178 108.970 108.800 -0.013 0.000 2.562 120 G HA2 0.426 4.386 3.960 0.000 0.000 0.233 120 G HA3 0.426 4.386 3.960 0.000 0.000 0.233 120 G C -0.352 174.551 174.900 0.006 0.000 1.266 120 G CA 0.018 45.123 45.100 0.008 0.000 0.852 120 G HN 0.957 nan 8.290 nan 0.000 0.581 121 V N 1.519 121.447 119.914 0.023 0.000 2.638 121 V HA 0.739 4.859 4.120 0.000 0.000 0.306 121 V C 0.258 176.350 176.094 -0.004 0.000 1.052 121 V CA -0.339 61.990 62.300 0.048 0.000 0.885 121 V CB 1.960 33.861 31.823 0.131 0.000 0.999 121 V HN 1.231 nan 8.190 nan 0.000 0.424 122 T N 0.426 114.967 114.554 -0.022 0.000 2.896 122 T HA 0.844 5.194 4.350 0.000 0.000 0.297 122 T C -0.952 173.739 174.700 -0.015 0.000 1.108 122 T CA -0.702 61.289 62.100 -0.181 0.000 1.004 122 T CB 2.322 71.088 68.868 -0.170 0.000 1.159 122 T HN 0.850 nan 8.240 nan 0.000 0.499 123 W N -0.550 120.705 121.300 -0.075 0.000 3.429 123 W HA 0.797 5.458 4.660 0.000 0.000 0.355 123 W C -1.000 175.475 176.519 -0.073 0.000 1.131 123 W CA -1.171 56.093 57.345 -0.135 0.000 1.031 123 W CB 0.261 29.562 29.460 -0.265 0.000 1.534 123 W HN 0.633 nan 8.180 nan 0.000 0.605 124 T N 2.160 116.867 114.554 0.255 0.000 2.867 124 T HA 0.385 4.735 4.350 0.000 0.000 0.282 124 T C -0.848 173.986 174.700 0.223 0.000 1.000 124 T CA -0.368 61.816 62.100 0.139 0.000 1.042 124 T CB 1.044 69.963 68.868 0.084 0.000 0.973 124 T HN 0.297 nan 8.240 nan 0.000 0.465 125 Q N 1.052 120.920 119.800 0.115 0.000 2.331 125 Q HA 0.684 5.024 4.340 0.000 0.000 0.272 125 Q C -0.595 175.448 176.000 0.072 0.000 1.062 125 Q CA -0.628 55.250 55.803 0.125 0.000 0.806 125 Q CB 2.359 31.165 28.738 0.113 0.000 1.312 125 Q HN 0.970 nan 8.270 nan 0.000 0.431 126 G N 1.632 110.476 108.800 0.073 0.000 2.601 126 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 126 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 126 G C -2.570 172.358 174.900 0.046 0.000 1.456 126 G CA -0.866 44.263 45.100 0.049 0.000 0.804 126 G HN 0.296 nan 8.290 nan 0.000 0.499 127 P HA -0.021 nan 4.420 nan 0.000 0.219 127 P C 1.126 178.443 177.300 0.028 0.000 1.146 127 P CA 0.938 64.055 63.100 0.029 0.000 0.808 127 P CB 0.430 32.143 31.700 0.022 0.000 0.779 128 E N -0.493 119.724 120.200 0.028 0.000 2.476 128 E HA 0.140 4.490 4.350 0.000 0.000 0.191 128 E C 1.022 177.641 176.600 0.031 0.000 1.064 128 E CA 0.168 56.583 56.400 0.026 0.000 0.866 128 E CB -0.073 29.640 29.700 0.022 0.000 0.952 128 E HN 0.418 nan 8.360 nan 0.000 0.492 140 I N 4.519 125.039 120.570 -0.083 0.000 2.371 140 I HA 0.404 4.574 4.170 0.000 0.000 0.290 140 I C 0.096 176.117 176.117 -0.160 0.000 1.028 140 I CA -0.195 61.048 61.300 -0.095 0.000 1.345 140 I CB 0.770 38.736 38.000 -0.057 0.000 1.407 140 I HN 0.497 nan 8.210 nan 0.000 0.501 141 I N 1.579 122.057 120.570 -0.154 0.000 2.693 141 I HA 0.755 4.926 4.170 0.000 0.000 0.303 141 I C -0.324 175.768 176.117 -0.041 0.000 1.025 141 I CA -0.566 60.678 61.300 -0.094 0.000 1.086 141 I CB 2.149 40.077 38.000 -0.120 0.000 1.268 141 I HN 0.430 nan 8.210 nan 0.000 0.440 142 S N 3.184 118.880 115.700 -0.006 0.000 2.500 142 S HA 0.728 5.198 4.470 0.000 0.000 0.301 142 S C -0.663 173.926 174.600 -0.019 0.000 1.092 142 S CA -0.586 57.600 58.200 -0.024 0.000 1.030 142 S CB 1.615 64.798 63.200 -0.028 0.000 1.031 142 S HN 0.701 nan 8.310 nan 0.000 0.483 143 V N 1.991 121.884 119.914 -0.036 0.000 2.581 143 V HA 0.635 4.755 4.120 0.000 0.000 0.303 143 V C -0.502 175.557 176.094 -0.058 0.000 1.041 143 V CA -0.936 61.339 62.300 -0.042 0.000 0.907 143 V CB 1.663 33.454 31.823 -0.054 0.000 0.994 143 V HN 0.862 nan 8.190 nan 0.000 0.442 144 D N 2.817 123.182 120.400 -0.058 0.000 2.468 144 D HA 0.324 4.964 4.640 0.000 0.000 0.218 144 D C 0.714 176.938 176.300 -0.127 0.000 1.155 144 D CA -0.375 53.585 54.000 -0.066 0.000 0.924 144 D CB 1.187 41.968 40.800 -0.032 0.000 1.029 144 D HN 0.592 nan 8.370 nan 0.000 0.515 145 L N 3.760 124.876 121.223 -0.178 0.000 2.217 145 L HA -0.045 4.295 4.340 0.000 0.000 0.211 145 L C 1.594 178.174 176.870 -0.483 0.000 1.107 145 L CA 1.060 55.684 54.840 -0.360 0.000 0.783 145 L CB -0.468 41.339 42.059 -0.420 0.000 0.919 145 L HN 0.420 nan 8.230 nan 0.000 0.442 146 N N -0.060 118.497 118.700 -0.238 0.000 2.060 146 N HA -0.209 4.531 4.740 0.000 0.000 0.195 146 N C 1.835 176.916 175.510 -0.715 0.000 1.028 146 N CA 1.634 54.492 53.050 -0.320 0.000 0.861 146 N CB -1.032 37.358 38.487 -0.162 0.000 1.029 146 N HN 0.437 nan 8.380 nan 0.000 0.428 147 G N 0.467 109.066 108.800 -0.336 0.000 2.476 147 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 147 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 147 G C 1.638 176.439 174.900 -0.166 0.000 1.164 147 G CA 1.195 46.206 45.100 -0.147 0.000 0.768 147 G HN 0.243 nan 8.290 nan 0.000 0.560 148 V N -0.027 119.748 119.914 -0.231 0.000 2.343 148 V HA -0.195 3.925 4.120 0.000 0.000 0.247 148 V C 2.437 178.434 176.094 -0.161 0.000 1.051 148 V CA 1.540 63.723 62.300 -0.195 0.000 1.036 148 V CB -0.796 30.872 31.823 -0.258 0.000 0.654 148 V HN 0.372 nan 8.190 nan 0.000 0.451 149 Y N 0.009 120.179 120.300 -0.216 0.000 2.040 149 Y HA -0.294 4.256 4.550 0.000 0.000 0.275 149 Y C 2.492 178.375 175.900 -0.027 0.000 1.171 149 Y CA 1.820 59.813 58.100 -0.179 0.000 1.123 149 Y CB -1.397 36.884 38.460 -0.299 0.000 0.963 149 Y HN 0.290 nan 8.280 nan 0.000 0.493 150 Y N -2.100 118.336 120.300 0.226 0.000 2.181 150 Y HA -0.271 4.280 4.550 0.000 0.000 0.288 150 Y C 2.773 178.748 175.900 0.126 0.000 1.146 150 Y CA 0.640 58.848 58.100 0.179 0.000 1.164 150 Y CB -1.018 37.531 38.460 0.148 0.000 0.982 150 Y HN 0.133 nan 8.280 nan 0.000 0.515 151 C N 0.017 119.429 119.300 0.186 0.000 2.413 151 C HA -0.222 4.238 4.460 0.000 0.000 0.276 151 C C 3.080 177.945 174.990 -0.208 0.000 1.236 151 C CA 1.631 60.630 59.018 -0.032 0.000 1.735 151 C CB -1.305 26.444 27.740 0.016 0.000 2.031 151 C HN 0.703 nan 8.230 nan 0.000 0.474 152 S N 0.169 115.857 115.700 -0.020 0.000 2.402 152 S HA -0.247 4.223 4.470 0.000 0.000 0.229 152 S C 1.633 176.404 174.600 0.285 0.000 1.021 152 S CA 1.896 60.155 58.200 0.098 0.000 0.974 152 S CB -0.879 62.379 63.200 0.097 0.000 0.800 152 S HN 0.806 nan 8.310 nan 0.000 0.484 153 H N 2.222 121.394 119.070 0.170 0.000 2.395 153 H HA 0.156 4.712 4.556 0.000 0.000 0.299 153 H C 2.026 177.395 175.328 0.068 0.000 1.070 153 H CA 1.864 58.030 56.048 0.197 0.000 1.356 153 H CB -0.350 29.522 29.762 0.182 0.000 1.401 153 H HN 0.337 nan 8.280 nan 0.000 0.524 154 N N 0.180 118.803 118.700 -0.128 0.000 2.207 154 N HA -0.066 4.674 4.740 0.000 0.000 0.182 154 N C 1.883 177.172 175.510 -0.369 0.000 1.020 154 N CA 1.390 54.288 53.050 -0.253 0.000 0.858 154 N CB 0.018 38.452 38.487 -0.088 0.000 0.991 154 N HN 0.508 nan 8.380 nan 0.000 0.427 155 I N -0.433 119.825 120.570 -0.521 0.000 2.614 155 I HA 0.072 4.242 4.170 0.000 0.000 0.258 155 I C 2.249 177.818 176.117 -0.912 0.000 1.189 155 I CA 0.737 61.577 61.300 -0.768 0.000 1.462 155 I CB -1.291 36.006 38.000 -1.172 0.000 1.092 155 I HN -0.105 nan 8.210 nan 0.000 0.442 156 G N 1.795 110.122 108.800 -0.789 0.000 2.553 156 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 156 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 156 G C 1.692 176.205 174.900 -0.644 0.000 1.195 156 G CA 1.367 45.862 45.100 -1.009 0.000 0.779 156 G HN 0.474 nan 8.290 nan 0.000 0.577 157 K N 0.019 120.134 120.400 -0.475 0.000 2.044 157 K HA -0.093 4.227 4.320 0.000 0.000 0.210 157 K C 2.494 178.904 176.600 -0.317 0.000 1.049 157 K CA 1.504 57.570 56.287 -0.367 0.000 0.927 157 K CB -0.338 31.985 32.500 -0.294 0.000 0.713 157 K HN 0.387 nan 8.250 nan 0.000 0.443 158 I N 0.257 120.661 120.570 -0.277 0.000 2.179 158 I HA -0.262 3.908 4.170 0.000 0.000 0.242 158 I C 2.205 178.313 176.117 -0.016 0.000 1.088 158 I CA 1.420 62.636 61.300 -0.140 0.000 1.357 158 I CB -0.374 37.568 38.000 -0.097 0.000 1.051 158 I HN 0.137 nan 8.210 nan 0.000 0.409 159 F N 1.097 120.886 119.950 -0.267 0.000 2.091 159 F HA -0.329 4.198 4.527 0.000 0.000 0.299 159 F C 2.779 178.366 175.800 -0.354 0.000 1.103 159 F CA 1.241 59.124 58.000 -0.195 0.000 1.228 159 F CB -0.305 38.593 39.000 -0.169 0.000 0.984 159 F HN 0.029 nan 8.300 nan 0.000 0.477 160 K N 0.891 120.895 120.400 -0.660 0.000 2.026 160 K HA -0.224 4.096 4.320 0.000 0.000 0.208 160 K C 2.236 178.485 176.600 -0.585 0.000 1.048 160 K CA 1.264 56.760 56.287 -1.318 0.000 0.929 160 K CB -0.162 31.563 32.500 -1.292 0.000 0.713 160 K HN -0.016 nan 8.250 nan 0.000 0.439 161 K N 0.600 120.787 120.400 -0.355 0.000 2.020 161 K HA -0.168 4.152 4.320 0.000 0.000 0.212 161 K C 1.594 178.110 176.600 -0.140 0.000 1.050 161 K CA 1.691 57.855 56.287 -0.205 0.000 0.929 161 K CB -0.148 32.264 32.500 -0.147 0.000 0.714 161 K HN 0.220 nan 8.250 nan 0.000 0.443 162 N N -0.506 118.135 118.700 -0.099 0.000 2.463 162 N HA -0.033 4.707 4.740 0.000 0.000 0.181 162 N C 0.922 176.404 175.510 -0.046 0.000 1.078 162 N CA 1.056 54.077 53.050 -0.048 0.000 0.902 162 N CB 0.368 38.853 38.487 -0.003 0.000 0.970 162 N HN 0.484 nan 8.380 nan 0.000 0.451 163 G N 0.908 109.671 108.800 -0.061 0.000 2.168 163 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 163 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 163 G C -0.183 174.734 174.900 0.029 0.000 0.997 163 G CA 0.684 45.790 45.100 0.011 0.000 0.708 163 G HN 0.416 nan 8.290 nan 0.000 0.520 164 K N -1.058 119.324 120.400 -0.030 0.000 2.508 164 K HA 0.771 5.092 4.320 0.000 0.000 0.260 164 K C -0.073 176.275 176.600 -0.421 0.000 0.949 164 K CA -0.426 55.776 56.287 -0.143 0.000 0.834 164 K CB 2.507 34.928 32.500 -0.131 0.000 1.365 164 K HN 1.204 nan 8.250 nan 0.000 0.437 165 G N -0.047 108.363 108.800 -0.650 0.000 2.386 165 G HA2 0.323 4.283 3.960 0.000 0.000 0.302 165 G HA3 0.323 4.283 3.960 0.000 0.000 0.302 165 G C -1.775 172.623 174.900 -0.836 0.000 1.629 165 G CA -0.634 43.521 45.100 -1.575 0.000 0.917 165 G HN 0.333 nan 8.290 nan 0.000 0.676 166 S N 0.636 116.014 115.700 -0.535 0.000 2.594 166 S HA 0.736 5.206 4.470 0.000 0.000 0.296 166 S C -0.712 174.101 174.600 0.356 0.000 1.124 166 S CA -0.730 57.453 58.200 -0.028 0.000 1.011 166 S CB 1.059 64.220 63.200 -0.065 0.000 1.016 166 S HN 0.865 nan 8.310 nan 0.000 0.485 167 L N 6.784 128.268 121.223 0.435 0.000 2.349 167 L HA 0.647 4.987 4.340 0.000 0.000 0.278 167 L C -1.569 175.460 176.870 0.264 0.000 0.996 167 L CA -0.649 54.482 54.840 0.485 0.000 0.825 167 L CB 1.206 43.626 42.059 0.601 0.000 1.243 167 L HN 0.704 nan 8.230 nan 0.000 0.412 168 I N 5.943 126.669 120.570 0.259 0.000 2.362 168 I HA 0.396 4.566 4.170 0.000 0.000 0.289 168 I C -0.359 175.850 176.117 0.153 0.000 0.994 168 I CA -0.468 60.929 61.300 0.162 0.000 1.158 168 I CB 2.138 40.249 38.000 0.186 0.000 1.315 168 I HN 0.475 nan 8.210 nan 0.000 0.451 169 I N 5.276 125.886 120.570 0.067 0.000 2.339 169 I HA 0.218 4.388 4.170 0.000 0.000 0.290 169 I C 0.092 176.219 176.117 0.016 0.000 0.994 169 I CA -0.345 60.977 61.300 0.037 0.000 1.191 169 I CB 1.756 39.744 38.000 -0.021 0.000 1.343 169 I HN 0.500 nan 8.210 nan 0.000 0.458 170 T N 4.792 119.375 114.554 0.049 0.000 2.752 170 T HA 0.131 4.481 4.350 0.000 0.000 0.295 170 T C 0.364 175.057 174.700 -0.011 0.000 0.923 170 T CA 0.017 62.149 62.100 0.054 0.000 1.112 170 T CB 1.003 69.940 68.868 0.116 0.000 0.884 170 T HN 0.656 nan 8.240 nan 0.000 0.525 171 S N 2.497 118.176 115.700 -0.035 0.000 2.626 171 S HA 0.822 5.292 4.470 0.000 0.000 0.243 171 S C 0.131 174.690 174.600 -0.068 0.000 1.116 171 S CA -0.240 57.926 58.200 -0.057 0.000 1.089 171 S CB 0.616 63.779 63.200 -0.062 0.000 1.180 171 S HN 0.903 nan 8.310 nan 0.000 0.523 172 S N -0.212 115.437 115.700 -0.085 0.000 2.643 172 S HA 0.583 5.053 4.470 0.000 0.000 0.270 172 S C -0.829 173.696 174.600 -0.125 0.000 1.166 172 S CA -0.869 57.257 58.200 -0.123 0.000 0.815 172 S CB 0.263 63.386 63.200 -0.129 0.000 1.139 172 S HN 0.930 nan 8.310 nan 0.000 0.472 173 I N -0.451 120.010 120.570 -0.182 0.000 2.577 173 I HA 0.577 4.748 4.170 0.000 0.000 0.300 173 I C 1.003 177.049 176.117 -0.118 0.000 0.990 173 I CA -0.759 60.451 61.300 -0.149 0.000 1.283 173 I CB 1.407 39.289 38.000 -0.196 0.000 1.411 173 I HN 0.606 nan 8.210 nan 0.000 0.515 174 S N 3.409 119.083 115.700 -0.043 0.000 2.399 174 S HA -0.090 4.380 4.470 0.000 0.000 0.231 174 S C 1.729 176.344 174.600 0.024 0.000 1.022 174 S CA 1.402 59.604 58.200 0.004 0.000 0.983 174 S CB -0.487 62.731 63.200 0.031 0.000 0.803 174 S HN 0.994 nan 8.310 nan 0.000 0.480 175 G N 0.660 109.475 108.800 0.025 0.000 2.920 175 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 175 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 175 G C 0.302 175.169 174.900 -0.055 0.000 1.159 175 G CA -0.087 45.073 45.100 0.100 0.000 0.784 175 G HN 0.297 nan 8.290 nan 0.000 0.535 176 K N 1.090 121.373 120.400 -0.195 0.000 2.235 176 K HA 0.340 4.660 4.320 0.000 0.000 0.266 176 K C -0.312 176.238 176.600 -0.084 0.000 0.980 176 K CA -0.895 55.244 56.287 -0.245 0.000 0.849 176 K CB 0.942 33.102 32.500 -0.566 0.000 1.098 176 K HN -0.148 nan 8.250 nan 0.000 0.445 177 I N 5.642 126.212 120.570 0.000 0.000 2.357 177 I HA 0.075 4.245 4.170 0.000 0.000 0.300 177 I C -0.261 175.830 176.117 -0.044 0.000 1.159 177 I CA -0.195 61.109 61.300 0.006 0.000 1.339 177 I CB -0.435 37.588 38.000 0.038 0.000 1.458 177 I HN 0.158 nan 8.210 nan 0.000 0.577 178 V N 6.878 126.758 119.914 -0.057 0.000 2.444 178 V HA 0.398 4.518 4.120 0.000 0.000 0.294 178 V C 0.252 176.308 176.094 -0.064 0.000 1.022 178 V CA -0.806 61.453 62.300 -0.068 0.000 0.850 178 V CB 1.649 33.424 31.823 -0.081 0.000 0.992 178 V HN 0.643 nan 8.190 nan 0.000 0.426 179 N N 3.414 122.073 118.700 -0.069 0.000 2.477 179 N HA 0.741 5.481 4.740 0.000 0.000 0.284 179 N C -0.686 174.789 175.510 -0.060 0.000 1.182 179 N CA -0.910 52.097 53.050 -0.073 0.000 0.949 179 N CB 2.321 40.757 38.487 -0.084 0.000 1.204 179 N HN 0.736 nan 8.380 nan 0.000 0.526 180 I N -1.953 118.583 120.570 -0.056 0.000 2.607 180 I HA 0.457 4.627 4.170 0.000 0.000 0.305 180 I C -1.869 174.224 176.117 -0.040 0.000 0.995 180 I CA -2.325 58.946 61.300 -0.049 0.000 1.148 180 I CB 1.668 39.639 38.000 -0.049 0.000 1.323 180 I HN 0.355 nan 8.210 nan 0.000 0.461 181 P HA -0.243 nan 4.420 nan 0.000 0.216 181 P C 1.065 178.353 177.300 -0.020 0.000 1.153 181 P CA 1.685 64.771 63.100 -0.023 0.000 0.858 181 P CB -0.122 31.570 31.700 -0.013 0.000 0.789 182 Q N -0.387 119.407 119.800 -0.011 0.000 2.472 182 Q HA 0.004 4.344 4.340 0.000 0.000 0.208 182 Q C 0.781 176.769 176.000 -0.019 0.000 0.958 182 Q CA 0.700 56.498 55.803 -0.009 0.000 0.932 182 Q CB -0.470 28.271 28.738 0.005 0.000 1.007 182 Q HN 0.362 nan 8.270 nan 0.000 0.508 183 L N 2.267 123.472 121.223 -0.030 0.000 2.556 183 L HA 0.375 4.715 4.340 0.000 0.000 0.243 183 L C -0.612 176.211 176.870 -0.078 0.000 1.331 183 L CA -0.362 54.451 54.840 -0.045 0.000 0.927 183 L CB 0.892 42.930 42.059 -0.034 0.000 1.219 183 L HN -0.065 nan 8.230 nan 0.000 0.490 184 Q N 1.964 121.716 119.800 -0.079 0.000 2.288 184 Q HA 0.705 5.045 4.340 0.000 0.000 0.258 184 Q C -0.120 175.781 176.000 -0.165 0.000 0.957 184 Q CA -0.059 55.681 55.803 -0.105 0.000 0.919 184 Q CB 1.921 30.616 28.738 -0.070 0.000 1.185 184 Q HN 0.623 nan 8.270 nan 0.000 0.408 185 A N 3.554 126.221 122.820 -0.255 0.000 2.608 185 A HA 0.523 4.843 4.320 0.000 0.000 0.292 185 A C -2.569 174.750 177.584 -0.442 0.000 1.066 185 A CA -1.175 50.590 52.037 -0.453 0.000 0.676 185 A CB 1.183 19.661 19.000 -0.870 0.000 1.277 185 A HN 0.563 nan 8.150 nan 0.000 0.413 186 P HA 0.285 nan 4.420 nan 0.000 0.244 186 P C -1.050 176.230 177.300 -0.033 0.000 1.632 186 P CA 0.542 63.556 63.100 -0.144 0.000 0.944 186 P CB -1.065 30.633 31.700 -0.004 0.000 1.569 187 Y N -3.936 116.372 120.300 0.012 0.000 2.656 187 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 187 Y C -0.347 175.553 175.900 -0.001 0.000 1.179 187 Y CA -1.771 56.337 58.100 0.014 0.000 1.050 187 Y CB -0.040 38.429 38.460 0.015 0.000 1.308 187 Y HN -0.314 nan 8.280 nan 0.000 0.456 188 N N 0.607 119.427 118.700 0.201 0.000 2.356 188 N HA 0.005 4.745 4.740 0.000 0.000 0.252 188 N C -0.053 175.544 175.510 0.145 0.000 1.241 188 N CA 1.484 54.594 53.050 0.099 0.000 0.861 188 N CB 1.261 39.783 38.487 0.058 0.000 1.075 188 N HN 0.948 nan 8.380 nan 0.000 0.461 189 T N 1.683 116.259 114.554 0.036 0.000 3.028 189 T HA 0.262 4.612 4.350 0.000 0.000 0.262 189 T C 1.296 175.997 174.700 0.002 0.000 0.916 189 T CA 0.497 62.618 62.100 0.036 0.000 0.873 189 T CB 0.025 68.867 68.868 -0.043 0.000 1.232 189 T HN 0.589 nan 8.240 nan 0.000 0.529 190 A N 1.518 124.324 122.820 -0.022 0.000 1.929 190 A HA 0.106 4.426 4.320 0.000 0.000 0.216 190 A C 2.112 179.674 177.584 -0.037 0.000 1.176 190 A CA 1.521 53.534 52.037 -0.041 0.000 0.628 190 A CB -0.357 18.609 19.000 -0.058 0.000 0.816 190 A HN 0.408 nan 8.150 nan 0.000 0.444 191 K N -0.042 120.342 120.400 -0.027 0.000 1.991 191 K HA -0.158 4.162 4.320 0.000 0.000 0.212 191 K C 2.191 178.783 176.600 -0.013 0.000 1.049 191 K CA 1.411 57.681 56.287 -0.028 0.000 0.932 191 K CB -0.371 32.114 32.500 -0.025 0.000 0.717 191 K HN 0.346 nan 8.250 nan 0.000 0.441 192 A N 1.021 123.845 122.820 0.007 0.000 1.940 192 A HA -0.159 4.161 4.320 0.000 0.000 0.219 192 A C 2.312 179.919 177.584 0.038 0.000 1.176 192 A CA 2.068 54.120 52.037 0.024 0.000 0.631 192 A CB -0.814 18.204 19.000 0.029 0.000 0.814 192 A HN 0.533 nan 8.150 nan 0.000 0.446 193 A N -1.069 121.760 122.820 0.015 0.000 1.908 193 A HA -0.203 4.117 4.320 0.000 0.000 0.218 193 A C 2.321 179.914 177.584 0.014 0.000 1.181 193 A CA 1.807 53.855 52.037 0.018 0.000 0.627 193 A CB -1.247 17.741 19.000 -0.020 0.000 0.818 193 A HN 0.615 nan 8.150 nan 0.000 0.445 194 C N -1.524 117.758 119.300 -0.031 0.000 2.466 194 C HA -0.031 4.429 4.460 0.000 0.000 0.278 194 C C 3.040 178.009 174.990 -0.035 0.000 1.288 194 C CA 1.407 60.390 59.018 -0.058 0.000 1.722 194 C CB -1.381 26.315 27.740 -0.073 0.000 2.017 194 C HN 0.642 nan 8.230 nan 0.000 0.488 195 T N -0.711 113.835 114.554 -0.013 0.000 2.746 195 T HA -0.221 4.129 4.350 0.000 0.000 0.267 195 T C 1.606 176.299 174.700 -0.013 0.000 1.039 195 T CA 2.024 64.112 62.100 -0.020 0.000 1.142 195 T CB -0.466 68.396 68.868 -0.010 0.000 0.866 195 T HN 0.725 nan 8.240 nan 0.000 0.444 196 H N 0.363 119.408 119.070 -0.041 0.000 2.353 196 H HA 0.013 4.569 4.556 0.000 0.000 0.300 196 H C 2.065 177.373 175.328 -0.034 0.000 1.090 196 H CA 1.186 57.216 56.048 -0.030 0.000 1.327 196 H CB -0.331 29.427 29.762 -0.008 0.000 1.383 196 H HN 0.155 nan 8.280 nan 0.000 0.508 197 L N 0.433 121.695 121.223 0.064 0.000 1.994 197 L HA -0.039 4.301 4.340 0.000 0.000 0.208 197 L C 2.497 179.280 176.870 -0.144 0.000 1.071 197 L CA 2.065 56.909 54.840 0.006 0.000 0.745 197 L CB -1.380 40.696 42.059 0.029 0.000 0.892 197 L HN 0.379 nan 8.230 nan 0.000 0.431 198 A N -0.642 122.093 122.820 -0.141 0.000 1.883 198 A HA -0.255 4.065 4.320 0.000 0.000 0.217 198 A C 2.363 179.817 177.584 -0.216 0.000 1.186 198 A CA 2.124 54.052 52.037 -0.181 0.000 0.624 198 A CB -0.599 18.324 19.000 -0.127 0.000 0.822 198 A HN 0.515 nan 8.150 nan 0.000 0.444 199 K N -0.237 120.046 120.400 -0.196 0.000 2.097 199 K HA -0.069 4.251 4.320 0.000 0.000 0.206 199 K C 2.377 178.832 176.600 -0.242 0.000 1.049 199 K CA 1.369 57.535 56.287 -0.201 0.000 0.933 199 K CB -0.165 32.232 32.500 -0.172 0.000 0.717 199 K HN 0.447 nan 8.250 nan 0.000 0.442 200 S N 1.425 116.946 115.700 -0.300 0.000 2.355 200 S HA -0.059 4.411 4.470 0.000 0.000 0.222 200 S C 1.910 176.339 174.600 -0.286 0.000 1.031 200 S CA 0.984 59.018 58.200 -0.277 0.000 0.993 200 S CB -0.141 62.891 63.200 -0.280 0.000 0.859 200 S HN 0.195 nan 8.310 nan 0.000 0.453 201 L N 1.123 122.100 121.223 -0.410 0.000 2.093 201 L HA -0.072 4.268 4.340 0.000 0.000 0.208 201 L C 2.764 179.273 176.870 -0.602 0.000 1.085 201 L CA 0.978 55.368 54.840 -0.750 0.000 0.755 201 L CB -0.705 40.670 42.059 -1.141 0.000 0.904 201 L HN 0.305 nan 8.230 nan 0.000 0.435 202 A N 0.571 123.170 122.820 -0.368 0.000 1.908 202 A HA -0.207 4.113 4.320 0.000 0.000 0.218 202 A C 2.199 179.685 177.584 -0.164 0.000 1.181 202 A CA 1.710 53.614 52.037 -0.222 0.000 0.627 202 A CB -0.620 18.273 19.000 -0.179 0.000 0.818 202 A HN 0.355 nan 8.150 nan 0.000 0.445 203 I N -0.993 119.483 120.570 -0.157 0.000 2.133 203 I HA -0.220 3.950 4.170 0.000 0.000 0.238 203 I C 2.600 178.685 176.117 -0.054 0.000 1.074 203 I CA 1.718 62.961 61.300 -0.094 0.000 1.342 203 I CB -0.366 37.585 38.000 -0.082 0.000 1.053 203 I HN 0.490 nan 8.210 nan 0.000 0.404 204 E N 0.358 120.529 120.200 -0.049 0.000 2.110 204 E HA -0.234 4.116 4.350 0.000 0.000 0.193 204 E C 1.620 178.331 176.600 0.185 0.000 0.988 204 E CA 1.366 57.821 56.400 0.092 0.000 0.804 204 E CB 0.007 29.793 29.700 0.142 0.000 0.745 204 E HN 0.466 nan 8.360 nan 0.000 0.458 205 W N -0.045 121.088 121.300 -0.278 0.000 3.345 205 W HA 0.369 5.029 4.660 0.000 0.000 0.282 205 W C 1.840 177.851 176.519 -0.846 0.000 1.302 205 W CA -0.060 56.804 57.345 -0.801 0.000 1.724 205 W CB -0.646 28.476 29.460 -0.564 0.000 1.104 205 W HN 0.148 nan 8.180 nan 0.000 0.694 206 A N 1.589 124.282 122.820 -0.212 0.000 1.948 206 A HA -0.178 4.142 4.320 0.000 0.000 0.220 206 A C -0.065 177.436 177.584 -0.139 0.000 1.177 206 A CA 1.608 53.555 52.037 -0.151 0.000 0.636 206 A CB -1.680 17.277 19.000 -0.072 0.000 0.815 206 A HN 0.090 nan 8.150 nan 0.000 0.449 207 P HA -0.017 nan 4.420 nan 0.000 0.234 207 P C 0.589 177.969 177.300 0.133 0.000 1.167 207 P CA 1.010 64.144 63.100 0.058 0.000 0.763 207 P CB -0.114 31.702 31.700 0.193 0.000 0.835 208 F N -4.598 115.372 119.950 0.033 0.000 2.953 208 F HA 0.691 5.218 4.527 0.000 0.000 0.382 208 F C 0.095 175.868 175.800 -0.044 0.000 0.965 208 F CA -0.635 57.355 58.000 -0.017 0.000 1.081 208 F CB 0.126 39.102 39.000 -0.041 0.000 1.132 208 F HN -0.178 nan 8.300 nan 0.000 0.567 209 A N 1.132 123.792 122.820 -0.268 0.000 2.609 209 A HA 0.860 5.181 4.320 0.000 0.000 0.291 209 A C -1.127 176.446 177.584 -0.019 0.000 1.096 209 A CA -1.063 50.921 52.037 -0.088 0.000 0.684 209 A CB 1.458 20.530 19.000 0.120 0.000 1.282 209 A HN 0.232 nan 8.150 nan 0.000 0.412 210 R N -0.209 120.302 120.500 0.020 0.000 2.664 210 R HA 0.710 5.050 4.340 0.000 0.000 0.286 210 R C -1.511 174.843 176.300 0.090 0.000 0.967 210 R CA -0.740 55.364 56.100 0.008 0.000 0.933 210 R CB 2.133 32.399 30.300 -0.057 0.000 1.146 210 R HN 0.398 nan 8.270 nan 0.000 0.468 211 V N 2.830 122.747 119.914 0.004 0.000 2.569 211 V HA 0.425 4.546 4.120 0.000 0.000 0.301 211 V C -0.630 175.427 176.094 -0.061 0.000 1.044 211 V CA -0.889 61.398 62.300 -0.023 0.000 0.874 211 V CB 1.796 33.508 31.823 -0.185 0.000 1.002 211 V HN 0.801 nan 8.190 nan 0.000 0.424 212 N N 1.451 120.131 118.700 -0.034 0.000 2.525 212 N HA 0.623 5.363 4.740 0.000 0.000 0.270 212 N C -0.800 174.681 175.510 -0.049 0.000 1.321 212 N CA -0.552 52.468 53.050 -0.050 0.000 0.797 212 N CB 2.849 41.311 38.487 -0.042 0.000 1.529 212 N HN 0.746 nan 8.380 nan 0.000 0.491 213 T N -1.850 112.666 114.554 -0.063 0.000 2.888 213 T HA 0.699 5.049 4.350 0.000 0.000 0.284 213 T C -0.041 174.596 174.700 -0.105 0.000 1.017 213 T CA -0.621 61.435 62.100 -0.072 0.000 1.022 213 T CB 1.004 69.832 68.868 -0.067 0.000 1.013 213 T HN 0.317 nan 8.240 nan 0.000 0.465 214 I N 2.114 122.594 120.570 -0.149 0.000 2.378 214 I HA 0.340 4.510 4.170 0.000 0.000 0.291 214 I C -0.174 175.874 176.117 -0.116 0.000 0.992 214 I CA -0.749 60.429 61.300 -0.203 0.000 1.154 214 I CB 2.032 39.731 38.000 -0.503 0.000 1.315 214 I HN 0.697 nan 8.210 nan 0.000 0.448 215 S N 8.051 123.696 115.700 -0.093 0.000 2.528 215 S HA 0.402 4.872 4.470 0.000 0.000 0.303 215 S C -2.481 172.073 174.600 -0.077 0.000 1.123 215 S CA -1.250 56.904 58.200 -0.078 0.000 1.138 215 S CB 0.893 64.048 63.200 -0.075 0.000 0.984 215 S HN 0.316 nan 8.310 nan 0.000 0.474 216 P HA 0.314 nan 4.420 nan 0.000 0.279 216 P C 0.650 177.848 177.300 -0.169 0.000 1.239 216 P CA -0.187 62.870 63.100 -0.070 0.000 0.789 216 P CB 0.718 32.403 31.700 -0.025 0.000 0.933 217 G N 1.222 109.920 108.800 -0.170 0.000 2.735 217 G HA2 0.152 4.112 3.960 0.000 0.000 0.192 217 G HA3 0.152 4.112 3.960 0.000 0.000 0.192 217 G C -0.872 173.766 174.900 -0.436 0.000 1.547 217 G CA -0.337 44.562 45.100 -0.334 0.000 1.080 217 G HN 0.394 nan 8.290 nan 0.000 0.569 218 Y N 0.635 120.774 120.300 -0.268 0.000 2.486 218 Y HA 0.349 4.899 4.550 0.000 0.000 0.348 218 Y C 0.381 176.243 175.900 -0.064 0.000 1.000 218 Y CA -0.276 57.650 58.100 -0.290 0.000 1.253 218 Y CB 0.593 38.772 38.460 -0.468 0.000 1.140 218 Y HN -0.058 nan 8.280 nan 0.000 0.526 219 I N 3.108 123.714 120.570 0.059 0.000 2.404 219 I HA 0.108 4.278 4.170 0.000 0.000 0.293 219 I C -0.193 175.993 176.117 0.116 0.000 0.992 219 I CA -0.954 60.396 61.300 0.083 0.000 1.149 219 I CB 1.685 39.708 38.000 0.038 0.000 1.315 219 I HN 0.510 nan 8.210 nan 0.000 0.446 220 D N 4.541 125.017 120.400 0.126 0.000 2.398 220 D HA 0.246 4.886 4.640 0.000 0.000 0.250 220 D C -0.097 176.258 176.300 0.091 0.000 1.287 220 D CA 0.735 54.811 54.000 0.126 0.000 0.992 220 D CB 0.277 41.148 40.800 0.118 0.000 1.071 220 D HN 0.680 nan 8.370 nan 0.000 0.514 221 T N 1.068 115.677 114.554 0.092 0.000 2.718 221 T HA 0.087 4.437 4.350 0.000 0.000 0.306 221 T C 0.462 175.220 174.700 0.098 0.000 1.485 221 T CA -0.316 61.834 62.100 0.083 0.000 0.997 221 T CB 0.724 69.636 68.868 0.073 0.000 1.504 221 T HN 0.199 nan 8.240 nan 0.000 0.497 222 D N 1.328 121.791 120.400 0.105 0.000 2.220 222 D HA -0.181 4.459 4.640 0.000 0.000 0.198 222 D C 1.774 178.212 176.300 0.231 0.000 1.001 222 D CA 2.265 56.354 54.000 0.148 0.000 0.875 222 D CB -0.890 39.983 40.800 0.122 0.000 0.921 222 D HN 0.758 nan 8.370 nan 0.000 0.454 223 I N -1.510 119.187 120.570 0.211 0.000 3.083 223 I HA 0.014 4.184 4.170 0.000 0.000 0.273 223 I C 0.594 176.871 176.117 0.266 0.000 1.297 223 I CA 1.189 62.662 61.300 0.288 0.000 1.452 223 I CB -0.633 37.487 38.000 0.199 0.000 1.078 223 I HN 0.024 nan 8.210 nan 0.000 0.484 224 T N -3.894 110.729 114.554 0.115 0.000 3.415 224 T HA 0.315 4.665 4.350 0.000 0.000 0.282 224 T C 0.205 174.726 174.700 -0.298 0.000 1.007 224 T CA -0.526 61.509 62.100 -0.108 0.000 0.958 224 T CB -0.031 68.860 68.868 0.039 0.000 1.171 224 T HN 0.080 nan 8.240 nan 0.000 0.500 225 D N 1.049 121.330 120.400 -0.199 0.000 2.348 225 D HA 0.125 4.765 4.640 0.000 0.000 0.211 225 D C 1.418 177.565 176.300 -0.256 0.000 0.998 225 D CA 0.053 53.976 54.000 -0.129 0.000 0.873 225 D CB -0.223 40.647 40.800 0.116 0.000 0.925 225 D HN 0.679 nan 8.370 nan 0.000 0.524 226 F N 0.424 120.005 119.950 -0.616 0.000 2.407 226 F HA 0.254 4.782 4.527 0.000 0.000 0.299 226 F C 0.906 176.515 175.800 -0.318 0.000 1.097 226 F CA -0.389 57.207 58.000 -0.674 0.000 1.422 226 F CB -0.522 37.616 39.000 -1.436 0.000 1.067 226 F HN -0.180 nan 8.300 nan 0.000 0.539 227 A N 1.577 123.847 122.820 -0.916 0.000 2.289 227 A HA 0.543 4.863 4.320 0.000 0.000 0.298 227 A C 0.517 177.822 177.584 -0.466 0.000 1.208 227 A CA -0.174 51.436 52.037 -0.712 0.000 0.845 227 A CB -0.160 18.270 19.000 -0.950 0.000 1.125 227 A HN 0.460 nan 8.150 nan 0.000 0.517 228 S N 2.724 118.207 115.700 -0.361 0.000 2.596 228 S HA 0.179 4.649 4.470 0.000 0.000 0.260 228 S C 0.930 175.292 174.600 -0.398 0.000 1.336 228 S CA -0.380 57.645 58.200 -0.293 0.000 0.993 228 S CB 0.652 63.724 63.200 -0.212 0.000 0.923 228 S HN 0.604 nan 8.310 nan 0.000 0.567 229 K N 0.702 120.923 120.400 -0.299 0.000 2.209 229 K HA -0.098 4.223 4.320 0.000 0.000 0.204 229 K C 1.135 177.459 176.600 -0.459 0.000 1.048 229 K CA 1.427 57.515 56.287 -0.332 0.000 0.940 229 K CB -0.664 31.740 32.500 -0.161 0.000 0.729 229 K HN 0.680 nan 8.250 nan 0.000 0.451 230 D N 0.223 120.396 120.400 -0.378 0.000 2.183 230 D HA -0.036 4.604 4.640 0.000 0.000 0.203 230 D C 1.878 177.870 176.300 -0.514 0.000 0.969 230 D CA 0.749 54.527 54.000 -0.370 0.000 0.842 230 D CB 0.019 40.675 40.800 -0.240 0.000 0.957 230 D HN 0.071 nan 8.370 nan 0.000 0.484 231 M N 0.157 119.390 119.600 -0.611 0.000 2.086 231 M HA -0.143 4.337 4.480 0.000 0.000 0.261 231 M C 1.898 177.306 176.300 -1.487 0.000 1.067 231 M CA 1.436 56.217 55.300 -0.864 0.000 1.116 231 M CB 0.008 32.130 32.600 -0.796 0.000 1.348 231 M HN -0.121 nan 8.290 nan 0.000 0.407 232 K N -0.043 119.432 120.400 -1.541 0.000 2.097 232 K HA -0.115 4.205 4.320 0.000 0.000 0.206 232 K C 1.935 177.319 176.600 -2.027 0.000 1.049 232 K CA 1.425 56.652 56.287 -1.767 0.000 0.933 232 K CB -0.280 31.545 32.500 -1.124 0.000 0.717 232 K HN 0.319 nan 8.250 nan 0.000 0.442 233 A N 1.489 123.310 122.820 -1.665 0.000 1.940 233 A HA -0.232 4.088 4.320 0.000 0.000 0.219 233 A C 2.022 179.251 177.584 -0.592 0.000 1.176 233 A CA 1.782 53.129 52.037 -1.149 0.000 0.631 233 A CB -0.305 18.344 19.000 -0.585 0.000 0.814 233 A HN 0.108 nan 8.150 nan 0.000 0.446 234 K N -1.050 119.002 120.400 -0.580 0.000 2.148 234 K HA -0.111 4.209 4.320 0.000 0.000 0.204 234 K C 1.635 178.176 176.600 -0.098 0.000 1.050 234 K CA 1.312 57.426 56.287 -0.289 0.000 0.942 234 K CB -0.263 32.079 32.500 -0.264 0.000 0.724 234 K HN 0.668 nan 8.250 nan 0.000 0.446 235 W N 0.029 121.110 121.300 -0.365 0.000 2.379 235 W HA -0.135 4.525 4.660 0.000 0.000 0.307 235 W C 1.713 178.273 176.519 0.069 0.000 1.200 235 W CA 0.337 57.549 57.345 -0.221 0.000 1.297 235 W CB -1.391 27.714 29.460 -0.591 0.000 1.140 235 W HN 0.185 nan 8.180 nan 0.000 0.507 236 W N 0.770 122.177 121.300 0.178 0.000 2.338 236 W HA -0.169 4.491 4.660 0.000 0.000 0.304 236 W C 2.151 178.712 176.519 0.069 0.000 1.212 236 W CA 0.862 58.275 57.345 0.112 0.000 1.264 236 W CB -1.779 27.709 29.460 0.046 0.000 1.142 236 W HN 0.188 nan 8.180 nan 0.000 0.512 237 Q N -0.285 119.651 119.800 0.226 0.000 2.224 237 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 237 Q C 2.097 178.133 176.000 0.060 0.000 0.970 237 Q CA 1.063 56.935 55.803 0.116 0.000 0.865 237 Q CB -0.396 28.372 28.738 0.049 0.000 0.922 237 Q HN 0.318 nan 8.270 nan 0.000 0.445 238 L N -0.274 120.980 121.223 0.053 0.000 2.616 238 L HA 0.105 4.445 4.340 0.000 0.000 0.229 238 L C 0.938 177.641 176.870 -0.279 0.000 1.110 238 L CA 0.005 54.765 54.840 -0.132 0.000 0.884 238 L CB 0.706 42.653 42.059 -0.187 0.000 1.115 238 L HN -0.014 nan 8.230 nan 0.000 0.481 239 T N -1.392 113.165 114.554 0.005 0.000 2.743 239 T HA 0.266 4.616 4.350 0.000 0.000 0.292 239 T C -1.699 173.044 174.700 0.072 0.000 0.972 239 T CA -1.932 60.218 62.100 0.083 0.000 0.967 239 T CB 1.448 70.547 68.868 0.385 0.000 0.926 239 T HN -0.193 nan 8.240 nan 0.000 0.459 240 P HA -0.153 nan 4.420 nan 0.000 0.219 240 P C 1.349 178.674 177.300 0.040 0.000 1.158 240 P CA 0.805 63.919 63.100 0.023 0.000 0.895 240 P CB 0.098 31.809 31.700 0.018 0.000 0.792 241 L N -2.475 118.784 121.223 0.059 0.000 2.465 241 L HA 0.151 4.491 4.340 0.000 0.000 0.224 241 L C 1.635 178.531 176.870 0.044 0.000 1.145 241 L CA 1.700 56.568 54.840 0.047 0.000 0.834 241 L CB -1.459 40.630 42.059 0.050 0.000 0.944 241 L HN 0.206 nan 8.230 nan 0.000 0.451 242 G N 0.029 108.876 108.800 0.078 0.000 2.136 242 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 242 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 242 G C 0.414 175.333 174.900 0.031 0.000 0.989 242 G CA 0.501 45.648 45.100 0.078 0.000 0.682 242 G HN 0.566 nan 8.290 nan 0.000 0.522 243 R N -1.442 119.096 120.500 0.064 0.000 2.733 243 R HA 0.658 4.999 4.340 0.000 0.000 0.272 243 R C -0.787 175.616 176.300 0.171 0.000 1.029 243 R CA -1.089 54.967 56.100 -0.073 0.000 0.888 243 R CB 0.939 31.145 30.300 -0.158 0.000 1.251 243 R HN 0.146 nan 8.270 nan 0.000 0.464 244 E N 0.157 120.467 120.200 0.183 0.000 2.373 244 E HA 0.246 4.596 4.350 0.000 0.000 0.263 244 E C 0.100 176.788 176.600 0.146 0.000 1.073 244 E CA -0.139 56.433 56.400 0.285 0.000 0.894 244 E CB 1.006 30.924 29.700 0.363 0.000 1.008 244 E HN 0.613 nan 8.360 nan 0.000 0.420 245 G N 1.376 110.261 108.800 0.141 0.000 2.507 245 G HA2 0.392 4.352 3.960 0.000 0.000 0.271 245 G HA3 0.392 4.352 3.960 0.000 0.000 0.271 245 G C -0.474 174.468 174.900 0.069 0.000 1.189 245 G CA -0.567 44.584 45.100 0.085 0.000 0.859 245 G HN 0.289 nan 8.290 nan 0.000 0.542 246 L N -0.033 121.217 121.223 0.045 0.000 2.344 246 L HA 0.243 4.583 4.340 0.000 0.000 0.272 246 L C 1.903 178.790 176.870 0.029 0.000 1.035 246 L CA -0.653 54.209 54.840 0.036 0.000 0.807 246 L CB 1.841 43.912 42.059 0.021 0.000 1.237 246 L HN 0.638 nan 8.230 nan 0.000 0.442 247 T N -0.185 114.383 114.554 0.024 0.000 2.881 247 T HA -0.202 4.148 4.350 0.000 0.000 0.270 247 T C 1.503 176.194 174.700 -0.015 0.000 1.068 247 T CA 1.464 63.567 62.100 0.005 0.000 1.131 247 T CB 0.026 68.897 68.868 0.004 0.000 0.871 247 T HN 0.497 nan 8.240 nan 0.000 0.479 248 Q N 0.934 120.728 119.800 -0.010 0.000 2.437 248 Q HA 0.008 4.348 4.340 0.000 0.000 0.210 248 Q C 1.638 177.635 176.000 -0.005 0.000 0.972 248 Q CA 1.308 57.099 55.803 -0.020 0.000 0.903 248 Q CB -0.086 28.645 28.738 -0.013 0.000 0.967 248 Q HN 0.582 nan 8.270 nan 0.000 0.486 249 E N -1.083 119.124 120.200 0.012 0.000 2.479 249 E HA 0.066 4.417 4.350 0.000 0.000 0.193 249 E C 1.108 177.737 176.600 0.048 0.000 1.049 249 E CA 0.002 56.416 56.400 0.023 0.000 0.870 249 E CB 0.327 30.040 29.700 0.023 0.000 0.944 249 E HN 0.363 nan 8.360 nan 0.000 0.492 250 L N -0.228 121.037 121.223 0.069 0.000 2.298 250 L HA 0.008 4.348 4.340 0.000 0.000 0.209 250 L C 2.227 179.248 176.870 0.251 0.000 1.084 250 L CA 0.151 55.089 54.840 0.164 0.000 0.816 250 L CB 0.016 42.192 42.059 0.196 0.000 0.967 250 L HN 0.022 nan 8.230 nan 0.000 0.460 251 V N 0.724 120.703 119.914 0.108 0.000 2.392 251 V HA -0.238 3.882 4.120 0.000 0.000 0.249 251 V C 2.543 178.727 176.094 0.150 0.000 1.059 251 V CA 2.217 64.552 62.300 0.058 0.000 1.051 251 V CB -0.797 30.985 31.823 -0.069 0.000 0.658 251 V HN 0.568 nan 8.190 nan 0.000 0.455 252 G N -0.535 108.335 108.800 0.116 0.000 2.402 252 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 252 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 252 G C 1.620 176.648 174.900 0.213 0.000 1.162 252 G CA 0.838 46.011 45.100 0.122 0.000 0.777 252 G HN 0.590 nan 8.290 nan 0.000 0.539 253 G N -0.160 108.745 108.800 0.175 0.000 2.422 253 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 253 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 253 G C 1.609 176.618 174.900 0.182 0.000 1.146 253 G CA 0.882 46.071 45.100 0.149 0.000 0.769 253 G HN 0.451 nan 8.290 nan 0.000 0.547 254 Y N -0.002 120.395 120.300 0.161 0.000 2.242 254 Y HA 0.069 4.619 4.550 0.000 0.000 0.291 254 Y C 2.666 178.779 175.900 0.357 0.000 1.137 254 Y CA 0.772 58.992 58.100 0.201 0.000 1.181 254 Y CB -0.174 38.319 38.460 0.055 0.000 0.989 254 Y HN 0.089 nan 8.280 nan 0.000 0.527 255 L N -1.091 120.444 121.223 0.519 0.000 2.056 255 L HA -0.264 4.076 4.340 0.000 0.000 0.207 255 L C 2.358 179.460 176.870 0.387 0.000 1.078 255 L CA 1.580 56.713 54.840 0.488 0.000 0.749 255 L CB -0.510 41.802 42.059 0.421 0.000 0.901 255 L HN 0.333 nan 8.230 nan 0.000 0.433 256 Y N 0.776 121.266 120.300 0.316 0.000 2.081 256 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 256 Y C 2.302 178.226 175.900 0.039 0.000 1.163 256 Y CA 1.996 60.229 58.100 0.223 0.000 1.135 256 Y CB -0.414 38.184 38.460 0.229 0.000 0.970 256 Y HN 0.084 nan 8.280 nan 0.000 0.498 257 L N -0.377 120.794 121.223 -0.086 0.000 2.109 257 L HA -0.112 4.228 4.340 0.000 0.000 0.207 257 L C 2.820 179.604 176.870 -0.144 0.000 1.086 257 L CA 0.935 55.655 54.840 -0.201 0.000 0.760 257 L CB -1.061 40.977 42.059 -0.035 0.000 0.910 257 L HN 0.324 nan 8.230 nan 0.000 0.437 258 A N 0.096 122.897 122.820 -0.033 0.000 1.908 258 A HA -0.136 4.184 4.320 0.000 0.000 0.218 258 A C 1.774 179.250 177.584 -0.181 0.000 1.181 258 A CA 1.638 53.613 52.037 -0.104 0.000 0.627 258 A CB -0.559 18.299 19.000 -0.238 0.000 0.818 258 A HN 0.517 nan 8.150 nan 0.000 0.445 259 S N -1.226 114.358 115.700 -0.193 0.000 2.694 259 S HA 0.268 4.738 4.470 0.000 0.000 0.278 259 S C 0.543 174.973 174.600 -0.285 0.000 1.152 259 S CA -0.206 57.862 58.200 -0.220 0.000 1.010 259 S CB 0.266 63.353 63.200 -0.187 0.000 1.104 259 S HN 0.281 nan 8.310 nan 0.000 0.547 260 N N 0.422 118.962 118.700 -0.266 0.000 2.521 260 N HA 0.175 4.915 4.740 0.000 0.000 0.188 260 N C 1.437 176.753 175.510 -0.324 0.000 1.146 260 N CA 0.728 53.631 53.050 -0.245 0.000 0.893 260 N CB -0.688 37.701 38.487 -0.163 0.000 0.975 260 N HN 0.719 nan 8.380 nan 0.000 0.451 261 A N 0.251 122.748 122.820 -0.538 0.000 2.125 261 A HA -0.063 4.257 4.320 0.000 0.000 0.219 261 A C 1.433 178.759 177.584 -0.429 0.000 1.156 261 A CA 1.318 52.988 52.037 -0.612 0.000 0.671 261 A CB -0.160 18.105 19.000 -1.224 0.000 0.794 261 A HN 0.286 nan 8.150 nan 0.000 0.459 262 S N -1.768 113.619 115.700 -0.521 0.000 2.835 262 S HA 0.128 4.598 4.470 0.000 0.000 0.248 262 S C 0.895 175.356 174.600 -0.232 0.000 1.070 262 S CA 0.430 58.329 58.200 -0.501 0.000 1.090 262 S CB -0.651 61.965 63.200 -0.974 0.000 0.978 262 S HN 0.552 nan 8.310 nan 0.000 0.510 263 T N -1.817 112.658 114.554 -0.130 0.000 3.007 263 T HA 0.063 4.413 4.350 0.000 0.000 0.270 263 T C 0.786 175.529 174.700 0.071 0.000 1.107 263 T CA 0.558 62.626 62.100 -0.053 0.000 1.118 263 T CB -0.673 68.168 68.868 -0.044 0.000 0.889 263 T HN 0.510 nan 8.240 nan 0.000 0.506 264 F N 2.318 122.217 119.950 -0.086 0.000 2.641 264 F HA 0.339 4.866 4.527 0.000 0.000 0.302 264 F C 0.653 176.428 175.800 -0.042 0.000 1.098 264 F CA -0.658 57.311 58.000 -0.052 0.000 1.318 264 F CB 0.597 39.578 39.000 -0.030 0.000 1.035 264 F HN 0.149 nan 8.300 nan 0.000 0.551 265 T N -0.319 114.168 114.554 -0.111 0.000 2.772 265 T HA 0.485 4.835 4.350 0.000 0.000 0.288 265 T C -0.544 174.066 174.700 -0.151 0.000 0.994 265 T CA -0.213 61.797 62.100 -0.149 0.000 0.951 265 T CB 1.367 70.220 68.868 -0.025 0.000 0.933 265 T HN 0.079 nan 8.240 nan 0.000 0.447 266 T N 2.162 116.610 114.554 -0.177 0.000 2.889 266 T HA 0.586 4.936 4.350 0.000 0.000 0.315 266 T C 0.920 175.536 174.700 -0.141 0.000 1.291 266 T CA 0.679 62.694 62.100 -0.142 0.000 1.028 266 T CB 0.820 69.604 68.868 -0.140 0.000 1.235 266 T HN 1.761 nan 8.240 nan 0.000 0.491 267 G N 1.995 110.721 108.800 -0.122 0.000 2.168 267 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 267 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 267 G C 0.292 175.134 174.900 -0.097 0.000 0.977 267 G CA 0.948 45.976 45.100 -0.120 0.000 0.659 267 G HN 1.627 nan 8.290 nan 0.000 0.533 268 S N -0.901 114.750 115.700 -0.082 0.000 2.687 268 S HA 0.650 5.120 4.470 0.000 0.000 0.283 268 S C -0.654 173.916 174.600 -0.050 0.000 1.170 268 S CA 0.025 58.190 58.200 -0.058 0.000 1.008 268 S CB 2.530 65.707 63.200 -0.039 0.000 1.026 268 S HN 0.340 nan 8.310 nan 0.000 0.541 269 D N 0.400 120.775 120.400 -0.041 0.000 2.481 269 D HA 0.430 5.070 4.640 0.000 0.000 0.246 269 D C -1.339 174.939 176.300 -0.037 0.000 1.109 269 D CA -0.519 53.454 54.000 -0.044 0.000 0.845 269 D CB 1.621 42.395 40.800 -0.044 0.000 1.160 269 D HN 0.365 nan 8.370 nan 0.000 0.534 270 V N 4.848 124.735 119.914 -0.045 0.000 2.348 270 V HA 0.254 4.374 4.120 0.000 0.000 0.270 270 V C 0.002 176.061 176.094 -0.058 0.000 1.037 270 V CA -0.678 61.596 62.300 -0.044 0.000 0.872 270 V CB 1.401 33.205 31.823 -0.031 0.000 1.002 270 V HN 0.425 nan 8.190 nan 0.000 0.464 271 V N 7.084 126.973 119.914 -0.042 0.000 2.385 271 V HA 0.370 4.490 4.120 0.000 0.000 0.269 271 V C 0.113 176.192 176.094 -0.026 0.000 1.043 271 V CA -0.330 61.949 62.300 -0.035 0.000 0.906 271 V CB 1.198 33.009 31.823 -0.020 0.000 0.995 271 V HN 0.587 nan 8.190 nan 0.000 0.467 272 I N 5.671 126.226 120.570 -0.025 0.000 2.412 272 I HA 0.407 4.577 4.170 0.000 0.000 0.279 272 I C 0.040 176.159 176.117 0.004 0.000 1.063 272 I CA -0.237 61.060 61.300 -0.005 0.000 1.193 272 I CB 0.957 38.960 38.000 0.005 0.000 1.370 272 I HN 0.759 nan 8.210 nan 0.000 0.479 273 D N 2.827 123.243 120.400 0.027 0.000 2.712 273 D HA 0.119 4.759 4.640 0.000 0.000 0.300 273 D C 1.057 177.433 176.300 0.127 0.000 1.521 273 D CA -0.222 53.812 54.000 0.055 0.000 0.790 273 D CB 0.346 41.169 40.800 0.039 0.000 1.155 273 D HN 0.627 nan 8.370 nan 0.000 0.456 274 G N 0.448 109.306 108.800 0.097 0.000 2.296 274 G HA2 -0.081 3.879 3.960 0.000 0.000 0.282 274 G HA3 -0.081 3.879 3.960 0.000 0.000 0.282 274 G C 1.275 176.240 174.900 0.109 0.000 1.014 274 G CA 0.837 45.999 45.100 0.103 0.000 0.812 274 G HN 1.533 nan 8.290 nan 0.000 0.508 275 G N -2.197 106.663 108.800 0.101 0.000 2.141 275 G HA2 -0.314 3.646 3.960 0.000 0.000 0.242 275 G HA3 -0.314 3.646 3.960 0.000 0.000 0.242 275 G C 0.852 175.818 174.900 0.109 0.000 0.982 275 G CA 1.050 46.199 45.100 0.081 0.000 0.662 275 G HN 1.250 nan 8.290 nan 0.000 0.527 276 Y N 1.577 121.908 120.300 0.052 0.000 2.193 276 Y HA -0.012 4.538 4.550 0.000 0.000 0.285 276 Y C 2.046 177.973 175.900 0.045 0.000 1.166 276 Y CA 2.342 60.483 58.100 0.069 0.000 1.181 276 Y CB 0.082 38.599 38.460 0.094 0.000 0.976 276 Y HN 0.267 nan 8.280 nan 0.000 0.520 277 T N 2.183 116.872 114.554 0.226 0.000 2.737 277 T HA 0.389 4.739 4.350 0.000 0.000 0.296 277 T C -0.654 174.083 174.700 0.062 0.000 0.922 277 T CA 0.137 62.317 62.100 0.134 0.000 1.079 277 T CB -0.421 68.500 68.868 0.087 0.000 0.892 277 T HN 0.400 nan 8.240 nan 0.000 0.514 278 C N 3.272 122.594 119.300 0.038 0.000 2.931 278 C HA 0.678 5.138 4.460 0.000 0.000 0.370 278 C C -2.149 172.845 174.990 0.007 0.000 1.071 278 C CA -2.063 56.963 59.018 0.013 0.000 1.266 278 C CB -0.769 26.969 27.740 -0.002 0.000 1.691 278 C HN 0.713 nan 8.230 nan 0.000 0.511 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 63.101 63.100 0.001 0.000 0.800 279 P CB 0.000 31.700 31.700 -0.001 0.000 0.726