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 3mle_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMLFISATN TNAGKTTCAR LLAQYCNACG VKTILLKPIE TGVNDAINHS DATA SEQUENCE SDAHLFLQDN RLLDRSLTLK DISFYRYHKV SAPLIAQQEE DPNAPIDTDN DATA SEQUENCE LTQRLHNFTK TYDLVIVEGA GGLCVPITLE ENMLDFALKL KAKMLLISHD DATA SEQUENCE NLGLINDCLL NDFLLKSHQL DYKIAINLKG NNTAFHSISL PYIELFNTRS DATA SEQUENCE NNPIVIFQQS LKVLMSFALK G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.738 174.900 -0.271 0.000 0.946 -1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 0 H N -0.497 118.579 119.070 0.010 0.000 2.573 0 H HA 0.664 5.221 4.556 0.002 0.000 0.351 0 H C -0.532 174.801 175.328 0.009 0.000 1.163 0 H CA -0.354 55.694 56.048 -0.001 0.000 1.205 0 H CB 2.107 31.857 29.762 -0.020 0.000 1.605 0 H HN 0.490 nan 8.280 nan 0.000 0.525 1 M N 3.142 122.821 119.600 0.132 0.000 2.259 1 M HA 0.243 4.725 4.480 0.002 0.000 0.304 1 M C -1.810 174.540 176.300 0.083 0.000 1.019 1 M CA -1.124 54.230 55.300 0.091 0.000 0.922 1 M CB 1.522 34.176 32.600 0.091 0.000 1.600 1 M HN 0.295 nan 8.290 nan 0.000 0.433 2 L N 5.688 126.953 121.223 0.071 0.000 2.319 2 L HA 0.542 4.884 4.340 0.002 0.000 0.281 2 L C -1.813 175.127 176.870 0.117 0.000 1.005 2 L CA -0.073 54.827 54.840 0.100 0.000 0.828 2 L CB 1.240 43.352 42.059 0.090 0.000 1.227 2 L HN 0.678 nan 8.230 nan 0.000 0.415 3 F N 5.693 125.659 119.950 0.027 0.000 2.396 3 F HA 0.562 5.092 4.527 0.004 0.000 0.343 3 F C -0.146 175.688 175.800 0.057 0.000 1.104 3 F CA -0.256 57.750 58.000 0.011 0.000 1.161 3 F CB 0.737 39.717 39.000 -0.033 0.000 1.146 3 F HN 0.318 nan 8.300 nan 0.000 0.522 4 I N 5.406 125.929 120.570 -0.080 0.000 2.382 4 I HA 0.279 4.451 4.170 0.002 0.000 0.286 4 I C -0.275 175.893 176.117 0.085 0.000 1.002 4 I CA -0.231 61.099 61.300 0.050 0.000 1.135 4 I CB 1.553 39.541 38.000 -0.020 0.000 1.288 4 I HN 0.531 nan 8.210 nan 0.000 0.448 5 S N 4.299 120.135 115.700 0.227 0.000 2.841 5 S HA 0.976 5.447 4.470 0.002 0.000 0.318 5 S C -0.980 173.688 174.600 0.113 0.000 1.127 5 S CA -0.303 58.028 58.200 0.219 0.000 0.883 5 S CB 2.091 65.476 63.200 0.308 0.000 1.271 5 S HN 0.733 nan 8.310 nan 0.000 0.567 6 A N -0.150 122.725 122.820 0.092 0.000 2.588 6 A HA 0.595 4.916 4.320 0.002 0.000 0.290 6 A C 0.827 178.442 177.584 0.051 0.000 1.136 6 A CA 0.204 52.273 52.037 0.053 0.000 0.681 6 A CB 0.178 19.199 19.000 0.036 0.000 1.282 6 A HN 1.030 nan 8.150 nan 0.000 0.421 7 T N -1.040 113.542 114.554 0.046 0.000 2.788 7 T HA 0.018 4.370 4.350 0.002 0.000 0.268 7 T C 0.807 175.551 174.700 0.073 0.000 1.044 7 T CA 1.755 63.889 62.100 0.056 0.000 1.139 7 T CB -0.266 68.644 68.868 0.071 0.000 0.867 7 T HN 0.671 nan 8.240 nan 0.000 0.454 8 N N -1.105 117.641 118.700 0.077 0.000 3.378 8 N HA 0.220 4.961 4.740 0.002 0.000 0.294 8 N C -1.278 174.257 175.510 0.041 0.000 1.544 8 N CA -0.381 52.702 53.050 0.055 0.000 0.872 8 N CB 1.454 39.970 38.487 0.048 0.000 1.670 8 N HN 0.139 nan 8.380 nan 0.000 0.551 9 T N 0.428 114.998 114.554 0.026 0.000 2.855 9 T HA 0.080 4.432 4.350 0.002 0.000 0.314 9 T C 0.618 175.321 174.700 0.004 0.000 1.077 9 T CA 1.001 63.109 62.100 0.014 0.000 1.095 9 T CB -0.310 68.562 68.868 0.006 0.000 0.987 9 T HN 0.694 nan 8.240 nan 0.000 0.546 10 N N 0.871 119.568 118.700 -0.005 0.000 2.747 10 N HA -0.203 4.539 4.740 0.002 0.000 0.249 10 N C 0.480 175.987 175.510 -0.005 0.000 1.107 10 N CA 1.147 54.189 53.050 -0.013 0.000 0.707 10 N CB -1.213 37.263 38.487 -0.020 0.000 1.054 10 N HN 0.675 nan 8.380 nan 0.000 0.555 11 A N -0.883 121.940 122.820 0.006 0.000 2.140 11 A HA 0.630 4.951 4.320 0.002 0.000 0.209 11 A C 1.717 179.292 177.584 -0.014 0.000 1.181 11 A CA 1.263 53.316 52.037 0.027 0.000 0.824 11 A CB 0.170 19.199 19.000 0.049 0.000 0.879 11 A HN 1.403 nan 8.150 nan 0.000 0.480 12 G N -0.633 108.141 108.800 -0.042 0.000 2.200 12 G HA2 -0.149 3.812 3.960 0.002 0.000 0.145 12 G HA3 -0.149 3.812 3.960 0.002 0.000 0.145 12 G C 0.813 175.644 174.900 -0.115 0.000 1.021 12 G CA 0.411 45.459 45.100 -0.086 0.000 0.720 12 G HN 0.309 nan 8.290 nan 0.000 0.494 13 K N 0.130 120.486 120.400 -0.074 0.000 2.015 13 K HA -0.151 4.170 4.320 0.002 0.000 0.216 13 K C 2.574 179.158 176.600 -0.026 0.000 1.052 13 K CA 2.257 58.509 56.287 -0.058 0.000 0.937 13 K CB -0.406 32.084 32.500 -0.017 0.000 0.719 13 K HN 0.340 nan 8.250 nan 0.000 0.446 14 T N 0.550 115.100 114.554 -0.006 0.000 2.652 14 T HA -0.148 4.203 4.350 0.002 0.000 0.267 14 T C 2.039 176.788 174.700 0.081 0.000 1.039 14 T CA 1.924 64.058 62.100 0.056 0.000 1.153 14 T CB -0.493 68.333 68.868 -0.070 0.000 0.863 14 T HN 0.287 nan 8.240 nan 0.000 0.428 15 T N 1.228 115.781 114.554 -0.002 0.000 2.684 15 T HA -0.139 4.212 4.350 0.002 0.000 0.267 15 T C 2.332 177.010 174.700 -0.036 0.000 1.036 15 T CA 1.358 63.455 62.100 -0.005 0.000 1.148 15 T CB -0.694 68.154 68.868 -0.033 0.000 0.863 15 T HN 0.445 nan 8.240 nan 0.000 0.436 16 C N 1.461 120.641 119.300 -0.200 0.000 2.446 16 C HA 0.131 4.592 4.460 0.002 0.000 0.277 16 C C 3.186 178.113 174.990 -0.105 0.000 1.275 16 C CA 0.205 58.934 59.018 -0.482 0.000 1.727 16 C CB -1.440 25.607 27.740 -1.155 0.000 2.010 16 C HN 0.658 nan 8.230 nan 0.000 0.486 17 A N 0.885 123.678 122.820 -0.044 0.000 1.883 17 A HA -0.229 4.092 4.320 0.002 0.000 0.217 17 A C 2.236 179.833 177.584 0.021 0.000 1.186 17 A CA 1.693 53.740 52.037 0.016 0.000 0.624 17 A CB -0.548 18.488 19.000 0.060 0.000 0.822 17 A HN 0.675 nan 8.150 nan 0.000 0.444 18 R N -0.751 119.792 120.500 0.071 0.000 2.073 18 R HA -0.027 4.314 4.340 0.002 0.000 0.234 18 R C 2.158 178.514 176.300 0.093 0.000 1.134 18 R CA 1.420 57.558 56.100 0.064 0.000 0.952 18 R CB -0.588 29.784 30.300 0.120 0.000 0.850 18 R HN 0.506 nan 8.270 nan 0.000 0.433 19 L N 0.567 121.879 121.223 0.148 0.000 2.043 19 L HA -0.236 4.105 4.340 0.002 0.000 0.212 19 L C 2.441 179.441 176.870 0.216 0.000 1.075 19 L CA 0.883 55.845 54.840 0.203 0.000 0.752 19 L CB -0.423 41.826 42.059 0.317 0.000 0.891 19 L HN 0.204 nan 8.230 nan 0.000 0.432 20 L N -0.141 121.246 121.223 0.274 0.000 2.027 20 L HA -0.104 4.237 4.340 0.002 0.000 0.206 20 L C 2.620 179.582 176.870 0.153 0.000 1.074 20 L CA 2.028 56.998 54.840 0.216 0.000 0.745 20 L CB -0.827 41.391 42.059 0.266 0.000 0.898 20 L HN 0.138 nan 8.230 nan 0.000 0.433 21 A N -0.918 121.946 122.820 0.075 0.000 1.883 21 A HA -0.311 4.010 4.320 0.002 0.000 0.217 21 A C 2.319 179.928 177.584 0.041 0.000 1.186 21 A CA 1.912 53.955 52.037 0.009 0.000 0.624 21 A CB -0.808 18.132 19.000 -0.100 0.000 0.822 21 A HN 0.668 nan 8.150 nan 0.000 0.444 22 Q N -1.866 117.973 119.800 0.065 0.000 2.077 22 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 22 Q C 1.981 178.034 176.000 0.088 0.000 0.989 22 Q CA 2.346 58.191 55.803 0.069 0.000 0.853 22 Q CB -0.404 28.388 28.738 0.089 0.000 0.907 22 Q HN 0.749 nan 8.270 nan 0.000 0.418 23 Y N 0.351 120.656 120.300 0.008 0.000 2.114 23 Y HA -0.284 4.267 4.550 0.002 0.000 0.284 23 Y C 2.371 178.269 175.900 -0.003 0.000 1.143 23 Y CA 1.665 59.763 58.100 -0.003 0.000 1.135 23 Y CB -0.696 37.752 38.460 -0.019 0.000 0.980 23 Y HN 0.309 nan 8.280 nan 0.000 0.499 24 C N 0.875 120.220 119.300 0.076 0.000 2.413 24 C HA -0.228 4.233 4.460 0.002 0.000 0.277 24 C C 2.584 177.534 174.990 -0.068 0.000 1.228 24 C CA 1.556 60.570 59.018 -0.006 0.000 1.731 24 C CB -1.354 26.422 27.740 0.059 0.000 2.042 24 C HN 0.634 nan 8.230 nan 0.000 0.468 25 N N 0.968 119.650 118.700 -0.031 0.000 2.223 25 N HA -0.095 4.646 4.740 0.002 0.000 0.185 25 N C 1.809 177.284 175.510 -0.060 0.000 1.016 25 N CA 1.623 54.658 53.050 -0.025 0.000 0.863 25 N CB -0.459 38.027 38.487 -0.002 0.000 0.983 25 N HN 0.578 nan 8.380 nan 0.000 0.429 26 A N 0.280 123.039 122.820 -0.100 0.000 1.930 26 A HA -0.105 4.216 4.320 0.002 0.000 0.217 26 A C 2.297 179.779 177.584 -0.170 0.000 1.175 26 A CA 0.937 52.899 52.037 -0.126 0.000 0.627 26 A CB -0.671 18.244 19.000 -0.141 0.000 0.815 26 A HN 0.431 nan 8.150 nan 0.000 0.443 27 C N -0.729 118.419 119.300 -0.254 0.000 2.546 27 C HA 0.416 4.877 4.460 0.002 0.000 0.275 27 C C 1.943 176.862 174.990 -0.118 0.000 1.393 27 C CA 0.235 59.115 59.018 -0.229 0.000 1.703 27 C CB -1.466 26.081 27.740 -0.323 0.000 1.710 27 C HN 1.054 nan 8.230 nan 0.000 0.581 28 G N 0.287 109.037 108.800 -0.084 0.000 2.143 28 G HA2 -0.223 3.738 3.960 0.002 0.000 0.249 28 G HA3 -0.223 3.738 3.960 0.002 0.000 0.249 28 G C 0.052 174.938 174.900 -0.023 0.000 0.981 28 G CA 0.312 45.386 45.100 -0.044 0.000 0.665 28 G HN 0.430 nan 8.290 nan 0.000 0.528 29 V N 1.119 121.018 119.914 -0.025 0.000 2.339 29 V HA 0.637 4.758 4.120 0.002 0.000 0.261 29 V C 1.018 177.136 176.094 0.040 0.000 1.058 29 V CA 0.163 62.468 62.300 0.010 0.000 0.897 29 V CB 0.605 32.434 31.823 0.010 0.000 1.052 29 V HN 0.764 nan 8.190 nan 0.000 0.480 30 K N 2.844 123.284 120.400 0.067 0.000 2.351 30 K HA 0.424 4.745 4.320 0.002 0.000 0.287 30 K C 0.277 177.007 176.600 0.217 0.000 1.068 30 K CA 0.016 56.383 56.287 0.133 0.000 0.998 30 K CB -0.321 32.240 32.500 0.102 0.000 0.968 30 K HN 0.710 nan 8.250 nan 0.000 0.464 31 T N 2.581 117.221 114.554 0.144 0.000 2.809 31 T HA 0.489 4.840 4.350 0.002 0.000 0.284 31 T C -0.455 174.146 174.700 -0.164 0.000 0.992 31 T CA -0.413 61.699 62.100 0.019 0.000 0.957 31 T CB 0.693 69.551 68.868 -0.016 0.000 0.942 31 T HN 0.617 nan 8.240 nan 0.000 0.439 32 I N 3.379 123.696 120.570 -0.422 0.000 2.498 32 I HA 0.571 4.742 4.170 0.002 0.000 0.301 32 I C -1.217 174.573 176.117 -0.545 0.000 0.984 32 I CA -1.299 59.596 61.300 -0.676 0.000 1.204 32 I CB 1.004 38.243 38.000 -1.269 0.000 1.362 32 I HN 0.522 nan 8.210 nan 0.000 0.471 33 L N 7.690 128.562 121.223 -0.584 0.000 2.325 33 L HA 0.510 4.851 4.340 0.002 0.000 0.281 33 L C -1.103 175.420 176.870 -0.578 0.000 1.004 33 L CA -0.466 53.910 54.840 -0.773 0.000 0.823 33 L CB 1.465 42.760 42.059 -1.274 0.000 1.236 33 L HN 0.458 nan 8.230 nan 0.000 0.415 34 L N 3.633 124.627 121.223 -0.382 0.000 2.365 34 L HA 0.534 4.876 4.340 0.002 0.000 0.273 34 L C -0.417 176.544 176.870 0.152 0.000 1.000 34 L CA -0.784 53.986 54.840 -0.116 0.000 0.819 34 L CB 2.142 44.091 42.059 -0.183 0.000 1.284 34 L HN 0.388 nan 8.230 nan 0.000 0.418 35 K N 4.394 124.868 120.400 0.123 0.000 2.562 35 K HA 0.340 4.661 4.320 0.002 0.000 0.206 35 K C -2.036 174.548 176.600 -0.027 0.000 1.033 35 K CA -1.850 54.461 56.287 0.040 0.000 1.029 35 K CB 0.934 33.356 32.500 -0.131 0.000 1.393 35 K HN 0.084 nan 8.250 nan 0.000 0.539 36 P HA -0.109 nan 4.420 nan 0.000 0.216 36 P C -0.159 177.300 177.300 0.265 0.000 1.153 36 P CA 1.075 64.340 63.100 0.274 0.000 0.848 36 P CB 0.328 32.361 31.700 0.556 0.000 0.787 37 I N -0.625 120.083 120.570 0.230 0.000 2.436 37 I HA 0.395 4.566 4.170 0.002 0.000 0.289 37 I C 0.016 176.209 176.117 0.126 0.000 1.010 37 I CA -0.781 60.651 61.300 0.219 0.000 1.098 37 I CB 2.395 40.523 38.000 0.213 0.000 1.266 37 I HN -0.163 nan 8.210 nan 0.000 0.434 38 E N 4.342 124.606 120.200 0.106 0.000 2.331 38 E HA 0.618 4.970 4.350 0.002 0.000 0.275 38 E C -1.207 175.462 176.600 0.116 0.000 0.895 38 E CA -0.538 55.895 56.400 0.055 0.000 0.753 38 E CB 2.174 31.850 29.700 -0.041 0.000 1.216 38 E HN 0.688 nan 8.360 nan 0.000 0.434 39 T N -0.059 114.554 114.554 0.098 0.000 2.907 39 T HA 0.658 5.009 4.350 0.002 0.000 0.290 39 T C 0.765 175.501 174.700 0.059 0.000 1.066 39 T CA -0.160 62.014 62.100 0.123 0.000 1.012 39 T CB 1.537 70.466 68.868 0.102 0.000 1.184 39 T HN 0.975 nan 8.240 nan 0.000 0.522 40 G N -0.062 108.779 108.800 0.068 0.000 2.176 40 G HA2 -0.086 3.875 3.960 0.002 0.000 0.252 40 G HA3 -0.086 3.875 3.960 0.002 0.000 0.252 40 G C 0.058 174.982 174.900 0.040 0.000 1.024 40 G CA 0.263 45.393 45.100 0.050 0.000 0.755 40 G HN 1.899 nan 8.290 nan 0.000 0.507 41 V N -2.996 116.938 119.914 0.032 0.000 2.769 41 V HA 0.900 5.021 4.120 0.002 0.000 0.312 41 V C -0.163 175.964 176.094 0.055 0.000 1.058 41 V CA -1.384 60.922 62.300 0.011 0.000 0.952 41 V CB 2.282 34.090 31.823 -0.025 0.000 1.019 41 V HN 0.323 nan 8.190 nan 0.000 0.445 42 N N 1.794 120.534 118.700 0.066 0.000 2.648 42 N HA 0.319 5.060 4.740 0.002 0.000 0.261 42 N C -0.060 175.450 175.510 -0.001 0.000 1.138 42 N CA -0.260 52.877 53.050 0.144 0.000 0.804 42 N CB 1.623 40.208 38.487 0.163 0.000 1.237 42 N HN 0.773 nan 8.380 nan 0.000 0.532 43 D N 1.677 122.073 120.400 -0.007 0.000 2.312 43 D HA 0.001 4.643 4.640 0.002 0.000 0.211 43 D C 1.598 177.816 176.300 -0.137 0.000 0.964 43 D CA 0.551 54.518 54.000 -0.055 0.000 0.877 43 D CB 0.281 41.092 40.800 0.018 0.000 0.924 43 D HN 0.650 nan 8.370 nan 0.000 0.515 44 A N 0.423 123.214 122.820 -0.048 0.000 1.930 44 A HA -0.119 4.203 4.320 0.002 0.000 0.217 44 A C 1.949 179.484 177.584 -0.082 0.000 1.175 44 A CA 0.936 52.959 52.037 -0.025 0.000 0.627 44 A CB -0.053 18.959 19.000 0.021 0.000 0.815 44 A HN 0.108 nan 8.150 nan 0.000 0.443 45 I N -1.441 119.047 120.570 -0.138 0.000 3.300 45 I HA 0.112 4.283 4.170 0.002 0.000 0.279 45 I C 0.456 176.459 176.117 -0.190 0.000 1.172 45 I CA 0.424 61.663 61.300 -0.103 0.000 1.431 45 I CB -1.050 36.916 38.000 -0.056 0.000 1.240 45 I HN 0.432 nan 8.210 nan 0.000 0.453 46 N N 0.063 118.573 118.700 -0.316 0.000 2.372 46 N HA 0.207 4.948 4.740 0.002 0.000 0.285 46 N C -0.534 174.600 175.510 -0.625 0.000 1.008 46 N CA -0.133 52.732 53.050 -0.308 0.000 0.880 46 N CB 0.673 39.059 38.487 -0.167 0.000 1.239 46 N HN 0.052 nan 8.380 nan 0.000 0.484 47 H N 1.194 120.035 119.070 -0.381 0.000 2.472 47 H HA 0.371 4.929 4.556 0.002 0.000 0.287 47 H C -0.249 174.693 175.328 -0.644 0.000 1.112 47 H CA -0.279 55.285 56.048 -0.807 0.000 1.021 47 H CB 0.708 30.225 29.762 -0.408 0.000 1.635 47 H HN 0.443 nan 8.280 nan 0.000 0.559 48 S N -0.240 115.257 115.700 -0.339 0.000 2.749 48 S HA 0.050 4.522 4.470 0.002 0.000 0.246 48 S C 0.638 175.196 174.600 -0.069 0.000 1.023 48 S CA -0.355 57.768 58.200 -0.128 0.000 1.012 48 S CB 0.278 63.431 63.200 -0.078 0.000 0.942 48 S HN 0.514 nan 8.310 nan 0.000 0.531 49 S N 1.455 117.145 115.700 -0.016 0.000 2.580 49 S HA 0.104 4.575 4.470 0.002 0.000 0.266 49 S C 0.648 175.222 174.600 -0.044 0.000 1.354 49 S CA -0.235 57.987 58.200 0.036 0.000 1.008 49 S CB 0.395 63.689 63.200 0.156 0.000 0.898 49 S HN 0.115 nan 8.310 nan 0.000 0.555 50 D N 1.724 122.008 120.400 -0.194 0.000 2.133 50 D HA -0.091 4.551 4.640 0.002 0.000 0.195 50 D C 2.224 178.156 176.300 -0.612 0.000 0.997 50 D CA 1.987 55.706 54.000 -0.468 0.000 0.840 50 D CB -0.972 39.494 40.800 -0.556 0.000 0.947 50 D HN 0.722 nan 8.370 nan 0.000 0.452 51 A N 0.271 122.863 122.820 -0.380 0.000 1.902 51 A HA -0.228 4.094 4.320 0.002 0.000 0.217 51 A C 1.890 179.364 177.584 -0.184 0.000 1.181 51 A CA 1.735 53.587 52.037 -0.308 0.000 0.623 51 A CB -0.916 17.908 19.000 -0.294 0.000 0.818 51 A HN 0.313 nan 8.150 nan 0.000 0.443 52 H N -0.252 118.748 119.070 -0.116 0.000 2.357 52 H HA 0.018 4.575 4.556 0.002 0.000 0.301 52 H C 1.946 177.272 175.328 -0.003 0.000 1.082 52 H CA 1.709 57.737 56.048 -0.033 0.000 1.342 52 H CB -0.189 29.569 29.762 -0.006 0.000 1.389 52 H HN 0.374 nan 8.280 nan 0.000 0.511 53 L N -0.700 120.581 121.223 0.097 0.000 2.046 53 L HA -0.189 4.153 4.340 0.002 0.000 0.208 53 L C 1.909 178.906 176.870 0.211 0.000 1.077 53 L CA 0.846 55.748 54.840 0.103 0.000 0.747 53 L CB -0.408 41.679 42.059 0.046 0.000 0.896 53 L HN 0.257 nan 8.230 nan 0.000 0.432 54 F N -0.083 119.845 119.950 -0.035 0.000 2.134 54 F HA -0.221 4.308 4.527 0.002 0.000 0.299 54 F C 2.363 178.116 175.800 -0.079 0.000 1.097 54 F CA 0.973 58.928 58.000 -0.076 0.000 1.264 54 F CB -1.024 37.902 39.000 -0.123 0.000 1.001 54 F HN 0.011 nan 8.300 nan 0.000 0.479 55 L N 0.853 122.153 121.223 0.129 0.000 2.012 55 L HA -0.248 4.094 4.340 0.002 0.000 0.210 55 L C 2.593 179.490 176.870 0.045 0.000 1.073 55 L CA 2.181 57.044 54.840 0.038 0.000 0.748 55 L CB -1.248 40.806 42.059 -0.007 0.000 0.891 55 L HN 0.412 nan 8.230 nan 0.000 0.431 56 Q N -2.125 117.716 119.800 0.068 0.000 2.167 56 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 56 Q C 1.461 177.489 176.000 0.046 0.000 0.970 56 Q CA 1.712 57.549 55.803 0.057 0.000 0.855 56 Q CB -0.475 28.302 28.738 0.065 0.000 0.911 56 Q HN 0.430 nan 8.270 nan 0.000 0.438 57 D N 1.023 121.453 120.400 0.051 0.000 2.103 57 D HA -0.080 4.561 4.640 0.002 0.000 0.199 57 D C 1.534 177.833 176.300 -0.002 0.000 0.978 57 D CA 0.863 54.876 54.000 0.023 0.000 0.829 57 D CB -0.250 40.557 40.800 0.011 0.000 0.981 57 D HN 0.265 nan 8.370 nan 0.000 0.464 58 N N 0.607 119.294 118.700 -0.021 0.000 2.289 58 N HA -0.079 4.662 4.740 0.002 0.000 0.184 58 N C 1.557 177.080 175.510 0.022 0.000 1.016 58 N CA 0.452 53.479 53.050 -0.039 0.000 0.872 58 N CB -0.070 38.368 38.487 -0.082 0.000 0.973 58 N HN 0.207 nan 8.380 nan 0.000 0.433 59 R N 0.297 120.814 120.500 0.029 0.000 2.235 59 R HA 0.104 4.445 4.340 0.002 0.000 0.213 59 R C 1.835 178.161 176.300 0.043 0.000 1.059 59 R CA 0.279 56.405 56.100 0.042 0.000 0.997 59 R CB -0.118 30.204 30.300 0.036 0.000 0.884 59 R HN 0.244 nan 8.270 nan 0.000 0.462 60 L N 0.192 121.437 121.223 0.037 0.000 2.275 60 L HA -0.158 4.184 4.340 0.002 0.000 0.215 60 L C 1.777 178.675 176.870 0.048 0.000 1.119 60 L CA 1.051 55.912 54.840 0.035 0.000 0.790 60 L CB -0.141 41.935 42.059 0.027 0.000 0.919 60 L HN 0.209 nan 8.230 nan 0.000 0.443 61 L N -1.537 119.729 121.223 0.072 0.000 2.269 61 L HA 0.121 4.463 4.340 0.002 0.000 0.200 61 L C 0.462 177.398 176.870 0.111 0.000 1.069 61 L CA 0.471 55.377 54.840 0.109 0.000 0.804 61 L CB 0.216 42.397 42.059 0.204 0.000 0.987 61 L HN 0.046 nan 8.230 nan 0.000 0.468 62 D N -0.849 119.626 120.400 0.125 0.000 2.358 62 D HA 0.124 4.765 4.640 0.002 0.000 0.253 62 D C 0.723 177.075 176.300 0.086 0.000 1.288 62 D CA -0.326 53.743 54.000 0.115 0.000 0.950 62 D CB 1.084 41.993 40.800 0.183 0.000 1.197 62 D HN -0.267 nan 8.370 nan 0.000 0.550 63 R N 1.638 122.174 120.500 0.060 0.000 2.127 63 R HA -0.107 4.234 4.340 0.002 0.000 0.238 63 R C 1.688 178.016 176.300 0.047 0.000 1.134 63 R CA 1.510 57.638 56.100 0.046 0.000 0.975 63 R CB -0.713 29.607 30.300 0.034 0.000 0.865 63 R HN 0.505 nan 8.270 nan 0.000 0.447 64 S N -0.400 115.331 115.700 0.052 0.000 2.507 64 S HA -0.028 4.443 4.470 0.002 0.000 0.235 64 S C 1.122 175.757 174.600 0.059 0.000 0.988 64 S CA 0.040 58.270 58.200 0.050 0.000 0.944 64 S CB -0.341 62.888 63.200 0.048 0.000 0.762 64 S HN 0.204 nan 8.310 nan 0.000 0.526 65 L N 2.479 123.746 121.223 0.074 0.000 2.461 65 L HA 0.296 4.637 4.340 0.002 0.000 0.272 65 L C 0.859 177.759 176.870 0.049 0.000 1.197 65 L CA 0.118 55.008 54.840 0.083 0.000 0.836 65 L CB 0.728 42.844 42.059 0.095 0.000 1.105 65 L HN 0.423 nan 8.230 nan 0.000 0.477 66 T N -0.571 114.009 114.554 0.042 0.000 2.901 66 T HA 0.292 4.643 4.350 0.002 0.000 0.293 66 T C 0.584 175.265 174.700 -0.032 0.000 1.084 66 T CA -0.890 61.215 62.100 0.009 0.000 1.008 66 T CB 1.453 70.330 68.868 0.015 0.000 1.170 66 T HN 0.410 nan 8.240 nan 0.000 0.509 67 L N 1.311 122.485 121.223 -0.082 0.000 2.013 67 L HA -0.046 4.295 4.340 0.002 0.000 0.212 67 L C 2.292 179.054 176.870 -0.179 0.000 1.073 67 L CA 2.034 56.768 54.840 -0.175 0.000 0.753 67 L CB -0.759 41.151 42.059 -0.248 0.000 0.890 67 L HN 0.796 nan 8.230 nan 0.000 0.432 68 K N -0.360 119.974 120.400 -0.109 0.000 2.280 68 K HA -0.115 4.207 4.320 0.002 0.000 0.202 68 K C 1.714 178.314 176.600 0.000 0.000 1.047 68 K CA 1.227 57.467 56.287 -0.078 0.000 0.942 68 K CB -0.525 31.964 32.500 -0.018 0.000 0.739 68 K HN 0.373 nan 8.250 nan 0.000 0.457 69 D N 0.538 120.965 120.400 0.045 0.000 2.219 69 D HA -0.071 4.570 4.640 0.002 0.000 0.205 69 D C 1.593 178.011 176.300 0.197 0.000 0.970 69 D CA 1.160 55.292 54.000 0.220 0.000 0.851 69 D CB 0.169 41.100 40.800 0.218 0.000 0.943 69 D HN 0.462 nan 8.370 nan 0.000 0.488 70 I N -3.615 116.835 120.570 -0.199 0.000 4.154 70 I HA 0.261 4.432 4.170 0.002 0.000 0.334 70 I C 0.135 175.805 176.117 -0.746 0.000 1.371 70 I CA -0.234 60.840 61.300 -0.377 0.000 1.110 70 I CB 0.976 38.835 38.000 -0.236 0.000 1.085 70 I HN -0.261 nan 8.210 nan 0.000 0.398 71 S N -0.191 114.913 115.700 -0.993 0.000 2.575 71 S HA 0.622 5.093 4.470 0.002 0.000 0.278 71 S C -0.483 173.587 174.600 -0.883 0.000 1.139 71 S CA -0.465 57.209 58.200 -0.877 0.000 0.954 71 S CB 1.201 64.152 63.200 -0.416 0.000 1.054 71 S HN 0.233 nan 8.310 nan 0.000 0.483 72 F N 2.298 122.207 119.950 -0.068 0.000 2.619 72 F HA 0.477 5.005 4.527 0.002 0.000 0.281 72 F C -0.200 175.320 175.800 -0.468 0.000 1.065 72 F CA -0.337 57.522 58.000 -0.235 0.000 1.304 72 F CB 0.137 39.020 39.000 -0.196 0.000 1.059 72 F HN 0.470 nan 8.300 nan 0.000 0.648 73 Y N 1.477 121.804 120.300 0.046 0.000 2.328 73 Y HA 0.643 5.195 4.550 0.003 0.000 0.333 73 Y C -0.204 175.507 175.900 -0.316 0.000 0.958 73 Y CA -1.157 56.860 58.100 -0.138 0.000 1.167 73 Y CB 1.178 39.672 38.460 0.056 0.000 1.151 73 Y HN -0.274 nan 8.280 nan 0.000 0.470 74 R N 3.525 123.705 120.500 -0.534 0.000 2.538 74 R HA 0.568 4.909 4.340 0.002 0.000 0.292 74 R C -1.866 174.022 176.300 -0.687 0.000 1.008 74 R CA -1.017 54.818 56.100 -0.441 0.000 0.896 74 R CB 1.976 32.103 30.300 -0.287 0.000 1.187 74 R HN 0.592 nan 8.270 nan 0.000 0.440 75 Y N 0.241 120.479 120.300 -0.104 0.000 2.545 75 Y HA 0.304 4.855 4.550 0.003 0.000 0.348 75 Y C 1.271 177.067 175.900 -0.173 0.000 1.002 75 Y CA -1.055 56.958 58.100 -0.145 0.000 1.039 75 Y CB 1.394 39.833 38.460 -0.036 0.000 1.271 75 Y HN 0.515 nan 8.280 nan 0.000 0.467 76 H N 0.102 119.268 119.070 0.162 0.000 2.395 76 H HA -0.028 4.530 4.556 0.002 0.000 0.299 76 H C 0.486 175.854 175.328 0.067 0.000 1.070 76 H CA 0.796 56.891 56.048 0.080 0.000 1.356 76 H CB 0.336 30.130 29.762 0.053 0.000 1.401 76 H HN 0.443 nan 8.280 nan 0.000 0.524 77 K N 1.849 122.365 120.400 0.193 0.000 2.451 77 K HA 0.064 4.385 4.320 0.002 0.000 0.280 77 K C -0.323 176.315 176.600 0.063 0.000 1.020 77 K CA -0.092 56.255 56.287 0.100 0.000 1.008 77 K CB 0.633 33.165 32.500 0.053 0.000 0.917 77 K HN -0.146 nan 8.250 nan 0.000 0.478 78 V N 5.142 125.081 119.914 0.041 0.000 2.153 78 V HA 0.070 4.191 4.120 0.002 0.000 0.250 78 V C 0.012 176.110 176.094 0.008 0.000 1.334 78 V CA 0.030 62.345 62.300 0.025 0.000 1.249 78 V CB -0.760 31.074 31.823 0.018 0.000 1.371 78 V HN 0.847 nan 8.190 nan 0.000 0.498 79 S N 2.593 118.293 115.700 0.001 0.000 2.672 79 S HA 0.834 5.306 4.470 0.002 0.000 0.271 79 S C -0.263 174.321 174.600 -0.027 0.000 1.171 79 S CA -0.288 57.902 58.200 -0.017 0.000 0.817 79 S CB 1.630 64.810 63.200 -0.033 0.000 1.150 79 S HN 1.053 nan 8.310 nan 0.000 0.478 80 A N 1.367 124.166 122.820 -0.035 0.000 2.531 80 A HA 0.512 4.834 4.320 0.002 0.000 0.236 80 A C -1.577 175.953 177.584 -0.090 0.000 1.062 80 A CA -0.828 51.185 52.037 -0.041 0.000 0.760 80 A CB -0.864 18.113 19.000 -0.038 0.000 0.995 80 A HN 0.683 nan 8.150 nan 0.000 0.501 81 P HA -0.172 nan 4.420 nan 0.000 0.215 81 P C 1.650 178.777 177.300 -0.289 0.000 1.153 81 P CA 0.902 63.891 63.100 -0.185 0.000 0.853 81 P CB 0.012 31.670 31.700 -0.070 0.000 0.788 82 L N -0.849 120.265 121.223 -0.181 0.000 2.013 82 L HA -0.180 4.162 4.340 0.002 0.000 0.212 82 L C 2.048 178.811 176.870 -0.179 0.000 1.073 82 L CA 2.065 56.804 54.840 -0.168 0.000 0.753 82 L CB -1.229 40.766 42.059 -0.106 0.000 0.890 82 L HN -0.143 nan 8.230 nan 0.000 0.432 83 I N 0.024 120.503 120.570 -0.152 0.000 2.202 83 I HA -0.210 3.962 4.170 0.002 0.000 0.242 83 I C 2.728 178.744 176.117 -0.169 0.000 1.091 83 I CA 1.405 62.630 61.300 -0.125 0.000 1.368 83 I CB -2.063 35.886 38.000 -0.085 0.000 1.058 83 I HN 0.370 nan 8.210 nan 0.000 0.410 84 A N 0.510 123.176 122.820 -0.256 0.000 1.865 84 A HA -0.279 4.042 4.320 0.002 0.000 0.217 84 A C 2.340 179.628 177.584 -0.494 0.000 1.191 84 A CA 2.036 53.858 52.037 -0.358 0.000 0.623 84 A CB -0.845 17.861 19.000 -0.490 0.000 0.826 84 A HN 0.512 nan 8.150 nan 0.000 0.444 85 Q N -0.209 119.153 119.800 -0.730 0.000 2.014 85 Q HA -0.289 4.053 4.340 0.002 0.000 0.207 85 Q C 2.182 178.114 176.000 -0.114 0.000 0.993 85 Q CA 2.485 58.040 55.803 -0.413 0.000 0.850 85 Q CB -0.507 28.063 28.738 -0.281 0.000 0.916 85 Q HN 0.792 nan 8.270 nan 0.000 0.417 86 Q N -0.019 119.710 119.800 -0.117 0.000 2.152 86 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 86 Q C 2.045 178.031 176.000 -0.025 0.000 0.985 86 Q CA 1.873 57.644 55.803 -0.053 0.000 0.863 86 Q CB -0.103 28.601 28.738 -0.058 0.000 0.904 86 Q HN 0.519 nan 8.270 nan 0.000 0.422 87 E N 0.306 120.486 120.200 -0.034 0.000 2.112 87 E HA -0.148 4.204 4.350 0.002 0.000 0.190 87 E C 1.315 177.938 176.600 0.038 0.000 0.979 87 E CA 0.758 57.157 56.400 -0.001 0.000 0.814 87 E CB 0.281 29.976 29.700 -0.008 0.000 0.762 87 E HN 0.338 nan 8.360 nan 0.000 0.460 88 E N -0.655 119.584 120.200 0.067 0.000 2.389 88 E HA -0.006 4.346 4.350 0.002 0.000 0.199 88 E C -0.102 176.591 176.600 0.154 0.000 0.978 88 E CA 0.200 56.684 56.400 0.140 0.000 0.912 88 E CB 0.678 30.522 29.700 0.240 0.000 0.907 88 E HN -0.027 nan 8.360 nan 0.000 0.494 89 D N -0.473 120.019 120.400 0.154 0.000 2.968 89 D HA 0.120 4.761 4.640 0.002 0.000 0.301 89 D C -2.209 174.154 176.300 0.104 0.000 1.226 89 D CA -1.806 52.285 54.000 0.153 0.000 0.746 89 D CB 0.805 41.752 40.800 0.245 0.000 1.278 89 D HN -0.164 nan 8.370 nan 0.000 0.544 90 P HA -0.074 nan 4.420 nan 0.000 0.216 90 P C 0.866 178.189 177.300 0.038 0.000 1.150 90 P CA 0.855 63.977 63.100 0.037 0.000 0.837 90 P CB 0.342 32.059 31.700 0.028 0.000 0.786 91 N N -0.764 117.965 118.700 0.048 0.000 2.449 91 N HA 0.139 4.881 4.740 0.002 0.000 0.191 91 N C 0.237 175.780 175.510 0.056 0.000 1.161 91 N CA 0.334 53.410 53.050 0.044 0.000 0.863 91 N CB -0.018 38.493 38.487 0.040 0.000 0.980 91 N HN 0.066 nan 8.380 nan 0.000 0.458 92 A N 0.993 123.859 122.820 0.077 0.000 3.127 92 A HA 0.432 4.754 4.320 0.002 0.000 0.319 92 A C -2.601 175.045 177.584 0.103 0.000 1.104 92 A CA -1.135 50.967 52.037 0.108 0.000 0.802 92 A CB 0.716 19.807 19.000 0.152 0.000 1.193 92 A HN -0.118 nan 8.150 nan 0.000 0.479 93 P HA 0.156 nan 4.420 nan 0.000 0.268 93 P C 0.002 177.255 177.300 -0.079 0.000 1.208 93 P CA 0.099 63.186 63.100 -0.021 0.000 0.777 93 P CB 0.505 32.187 31.700 -0.031 0.000 0.875 94 I N 1.849 122.271 120.570 -0.247 0.000 2.618 94 I HA 0.004 4.175 4.170 0.002 0.000 0.284 94 I C 0.844 176.763 176.117 -0.331 0.000 1.146 94 I CA 0.469 61.403 61.300 -0.610 0.000 1.425 94 I CB 0.099 37.666 38.000 -0.721 0.000 1.383 94 I HN 0.239 nan 8.210 nan 0.000 0.562 95 D N 5.348 125.626 120.400 -0.205 0.000 2.443 95 D HA 0.095 4.736 4.640 0.002 0.000 0.221 95 D C 1.181 177.450 176.300 -0.052 0.000 1.097 95 D CA -0.351 53.624 54.000 -0.041 0.000 0.865 95 D CB 1.218 42.065 40.800 0.079 0.000 1.034 95 D HN 0.657 nan 8.370 nan 0.000 0.511 96 T N 0.549 115.038 114.554 -0.107 0.000 2.951 96 T HA -0.126 4.226 4.350 0.002 0.000 0.268 96 T C 1.202 175.932 174.700 0.051 0.000 1.073 96 T CA 0.663 62.700 62.100 -0.105 0.000 1.134 96 T CB 0.158 68.956 68.868 -0.116 0.000 0.884 96 T HN 0.136 nan 8.240 nan 0.000 0.479 97 D N 1.690 122.113 120.400 0.038 0.000 2.084 97 D HA -0.082 4.560 4.640 0.002 0.000 0.194 97 D C 2.137 178.468 176.300 0.053 0.000 0.990 97 D CA 1.178 55.208 54.000 0.050 0.000 0.826 97 D CB -0.712 40.104 40.800 0.026 0.000 0.971 97 D HN 0.412 nan 8.370 nan 0.000 0.453 98 N N 0.479 119.205 118.700 0.043 0.000 2.021 98 N HA -0.159 4.582 4.740 0.002 0.000 0.198 98 N C 1.913 177.437 175.510 0.025 0.000 1.041 98 N CA 1.194 54.260 53.050 0.027 0.000 0.862 98 N CB -0.514 37.999 38.487 0.044 0.000 1.048 98 N HN 0.124 nan 8.380 nan 0.000 0.427 99 L N -0.396 120.877 121.223 0.083 0.000 2.043 99 L HA -0.223 4.119 4.340 0.002 0.000 0.212 99 L C 2.224 179.233 176.870 0.232 0.000 1.075 99 L CA 1.704 56.631 54.840 0.145 0.000 0.752 99 L CB -0.914 41.274 42.059 0.215 0.000 0.891 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 T N -1.467 113.241 114.554 0.257 0.000 2.708 100 T HA -0.213 4.138 4.350 0.002 0.000 0.266 100 T C 1.914 176.715 174.700 0.169 0.000 1.037 100 T CA 1.033 63.279 62.100 0.244 0.000 1.146 100 T CB -0.130 68.847 68.868 0.182 0.000 0.865 100 T HN 0.251 nan 8.240 nan 0.000 0.435 101 Q N 0.950 120.808 119.800 0.097 0.000 2.030 101 Q HA -0.036 4.306 4.340 0.002 0.000 0.204 101 Q C 2.601 178.660 176.000 0.098 0.000 0.986 101 Q CA 1.449 57.296 55.803 0.073 0.000 0.843 101 Q CB -0.363 28.386 28.738 0.018 0.000 0.904 101 Q HN 0.426 nan 8.270 nan 0.000 0.420 102 R N 0.072 120.591 120.500 0.033 0.000 2.096 102 R HA -0.051 4.290 4.340 0.002 0.000 0.235 102 R C 2.452 178.886 176.300 0.223 0.000 1.127 102 R CA 0.803 56.898 56.100 -0.008 0.000 0.968 102 R CB -0.465 29.651 30.300 -0.306 0.000 0.861 102 R HN 0.303 nan 8.270 nan 0.000 0.440 103 L N -1.082 120.315 121.223 0.290 0.000 2.023 103 L HA -0.157 4.184 4.340 0.002 0.000 0.205 103 L C 2.547 179.627 176.870 0.350 0.000 1.073 103 L CA 1.441 56.516 54.840 0.392 0.000 0.745 103 L CB -0.728 41.520 42.059 0.315 0.000 0.900 103 L HN 0.226 nan 8.230 nan 0.000 0.435 104 H N 0.545 119.717 119.070 0.169 0.000 2.352 104 H HA -0.190 4.367 4.556 0.003 0.000 0.299 104 H C 2.150 177.539 175.328 0.102 0.000 1.097 104 H CA 1.922 58.039 56.048 0.115 0.000 1.311 104 H CB 0.047 29.852 29.762 0.071 0.000 1.377 104 H HN 0.180 nan 8.280 nan 0.000 0.504 105 N N -0.074 118.697 118.700 0.117 0.000 2.091 105 N HA -0.193 4.548 4.740 0.002 0.000 0.193 105 N C 1.553 177.011 175.510 -0.085 0.000 1.021 105 N CA 1.526 54.556 53.050 -0.034 0.000 0.862 105 N CB -0.594 37.824 38.487 -0.115 0.000 1.018 105 N HN 0.357 nan 8.380 nan 0.000 0.429 106 F N 0.684 120.674 119.950 0.066 0.000 2.293 106 F HA -0.112 4.416 4.527 0.002 0.000 0.300 106 F C 2.533 178.405 175.800 0.119 0.000 1.086 106 F CA 1.391 59.474 58.000 0.139 0.000 1.375 106 F CB -0.905 38.168 39.000 0.121 0.000 1.045 106 F HN 0.144 nan 8.300 nan 0.000 0.516 107 T N -2.874 111.760 114.554 0.133 0.000 2.977 107 T HA -0.140 4.212 4.350 0.002 0.000 0.271 107 T C 2.047 176.718 174.700 -0.049 0.000 1.105 107 T CA 1.161 63.266 62.100 0.008 0.000 1.116 107 T CB -0.396 68.380 68.868 -0.154 0.000 0.878 107 T HN 0.078 nan 8.240 nan 0.000 0.509 108 K N 1.262 121.617 120.400 -0.076 0.000 2.097 108 K HA -0.015 4.306 4.320 0.002 0.000 0.206 108 K C 2.675 179.241 176.600 -0.058 0.000 1.049 108 K CA 1.657 57.896 56.287 -0.079 0.000 0.933 108 K CB -0.954 31.496 32.500 -0.083 0.000 0.717 108 K HN 0.956 nan 8.250 nan 0.000 0.442 109 T N -3.760 110.775 114.554 -0.031 0.000 3.003 109 T HA 0.288 4.639 4.350 0.002 0.000 0.261 109 T C 0.072 174.575 174.700 -0.329 0.000 1.003 109 T CA -0.348 61.655 62.100 -0.162 0.000 0.917 109 T CB -0.108 68.633 68.868 -0.211 0.000 1.084 109 T HN 0.209 nan 8.240 nan 0.000 0.522 110 Y N 1.482 121.811 120.300 0.049 0.000 2.409 110 Y HA 0.455 5.007 4.550 0.002 0.000 0.343 110 Y C 0.687 176.603 175.900 0.027 0.000 0.973 110 Y CA -1.447 56.681 58.100 0.047 0.000 1.064 110 Y CB 1.623 40.126 38.460 0.072 0.000 1.207 110 Y HN -0.137 nan 8.280 nan 0.000 0.452 111 D N 1.368 121.865 120.400 0.162 0.000 2.158 111 D HA -0.129 4.512 4.640 0.002 0.000 0.197 111 D C -0.158 176.234 176.300 0.153 0.000 0.995 111 D CA 1.760 55.835 54.000 0.125 0.000 0.846 111 D CB 0.327 41.187 40.800 0.099 0.000 0.941 111 D HN 0.233 nan 8.370 nan 0.000 0.456 112 L N 0.063 121.378 121.223 0.153 0.000 2.470 112 L HA 0.310 4.652 4.340 0.002 0.000 0.268 112 L C -1.440 175.457 176.870 0.045 0.000 0.964 112 L CA -0.685 54.220 54.840 0.108 0.000 0.839 112 L CB 2.462 44.565 42.059 0.073 0.000 1.276 112 L HN -0.351 nan 8.230 nan 0.000 0.403 113 V N 6.576 126.506 119.914 0.027 0.000 2.313 113 V HA 0.460 4.581 4.120 0.002 0.000 0.278 113 V C 0.203 176.250 176.094 -0.079 0.000 1.017 113 V CA -0.376 61.890 62.300 -0.058 0.000 0.823 113 V CB 1.198 33.026 31.823 0.010 0.000 1.010 113 V HN 0.587 nan 8.190 nan 0.000 0.443 114 I N 5.231 125.701 120.570 -0.165 0.000 2.342 114 I HA 0.375 4.547 4.170 0.002 0.000 0.291 114 I C -0.413 175.574 176.117 -0.217 0.000 1.010 114 I CA -0.480 60.720 61.300 -0.167 0.000 1.308 114 I CB 1.711 39.588 38.000 -0.204 0.000 1.400 114 I HN 0.264 nan 8.210 nan 0.000 0.488 115 V N 6.300 126.092 119.914 -0.202 0.000 2.350 115 V HA 0.217 4.338 4.120 0.002 0.000 0.285 115 V C 0.104 175.921 176.094 -0.462 0.000 1.014 115 V CA -0.696 61.438 62.300 -0.276 0.000 0.831 115 V CB 1.418 33.077 31.823 -0.274 0.000 1.000 115 V HN 0.711 nan 8.190 nan 0.000 0.433 116 E N 3.438 123.517 120.200 -0.202 0.000 2.259 116 E HA 0.503 4.854 4.350 0.002 0.000 0.281 116 E C 0.730 177.165 176.600 -0.276 0.000 1.037 116 E CA -0.103 56.193 56.400 -0.173 0.000 0.854 116 E CB 1.321 31.088 29.700 0.112 0.000 1.051 116 E HN 0.802 nan 8.360 nan 0.000 0.409 117 G N 2.710 111.293 108.800 -0.361 0.000 2.489 117 G HA2 0.478 4.439 3.960 0.002 0.000 0.271 117 G HA3 0.478 4.439 3.960 0.002 0.000 0.271 117 G C -0.851 174.101 174.900 0.087 0.000 1.427 117 G CA 0.029 45.137 45.100 0.014 0.000 1.057 117 G HN 0.640 nan 8.290 nan 0.000 0.532 118 A N -1.974 120.939 122.820 0.155 0.000 2.374 118 A HA 0.779 5.100 4.320 0.002 0.000 0.305 118 A C 0.740 178.379 177.584 0.092 0.000 1.053 118 A CA 0.676 52.769 52.037 0.093 0.000 0.726 118 A CB 0.867 19.921 19.000 0.089 0.000 1.229 118 A HN 2.547 nan 8.150 nan 0.000 0.431 119 G N 1.552 110.387 108.800 0.059 0.000 2.596 119 G HA2 0.169 4.130 3.960 0.002 0.000 0.295 119 G HA3 0.169 4.130 3.960 0.002 0.000 0.295 119 G C 0.822 175.765 174.900 0.072 0.000 1.240 119 G CA 0.496 45.626 45.100 0.051 0.000 0.985 119 G HN 2.085 nan 8.290 nan 0.000 0.555 120 G N -2.018 106.821 108.800 0.065 0.000 2.671 120 G HA2 0.599 4.560 3.960 0.002 0.000 0.275 120 G HA3 0.599 4.560 3.960 0.002 0.000 0.275 120 G C 1.260 176.205 174.900 0.075 0.000 1.368 120 G CA 0.009 45.150 45.100 0.068 0.000 1.044 120 G HN 0.857 nan 8.290 nan 0.000 0.543 121 L N -0.892 120.357 121.223 0.045 0.000 2.109 121 L HA -0.024 4.317 4.340 0.002 0.000 0.207 121 L C 2.206 179.072 176.870 -0.007 0.000 1.086 121 L CA 0.754 55.599 54.840 0.008 0.000 0.760 121 L CB -0.120 41.915 42.059 -0.039 0.000 0.910 121 L HN 0.398 nan 8.230 nan 0.000 0.437 122 C N -0.627 118.674 119.300 0.003 0.000 2.673 122 C HA 0.188 4.649 4.460 0.002 0.000 0.274 122 C C 1.127 176.122 174.990 0.009 0.000 1.276 122 C CA -0.984 58.034 59.018 -0.000 0.000 1.701 122 C CB -0.834 26.908 27.740 0.004 0.000 1.836 122 C HN 0.038 nan 8.230 nan 0.000 0.596 123 V N 4.926 124.854 119.914 0.023 0.000 2.485 123 V HA 0.127 4.248 4.120 0.002 0.000 0.287 123 V C -1.736 174.367 176.094 0.015 0.000 1.022 123 V CA -0.409 61.905 62.300 0.024 0.000 1.067 123 V CB 0.343 32.192 31.823 0.043 0.000 0.967 123 V HN 0.303 nan 8.190 nan 0.000 0.479 124 P HA 0.332 nan 4.420 nan 0.000 0.286 124 P C 0.445 177.720 177.300 -0.041 0.000 1.269 124 P CA -0.123 62.964 63.100 -0.021 0.000 0.787 124 P CB 1.586 33.268 31.700 -0.030 0.000 0.920 125 I N 1.322 121.860 120.570 -0.054 0.000 2.947 125 I HA 0.048 4.220 4.170 0.002 0.000 0.263 125 I C 1.345 177.384 176.117 -0.129 0.000 1.130 125 I CA 0.996 62.236 61.300 -0.099 0.000 1.448 125 I CB -0.015 37.906 38.000 -0.132 0.000 1.222 125 I HN 0.414 nan 8.210 nan 0.000 0.453 126 T N -2.573 111.918 114.554 -0.104 0.000 2.888 126 T HA 0.437 4.788 4.350 0.002 0.000 0.288 126 T C 0.834 175.496 174.700 -0.063 0.000 1.063 126 T CA -0.688 61.355 62.100 -0.095 0.000 1.010 126 T CB 1.659 70.468 68.868 -0.098 0.000 1.214 126 T HN -0.013 nan 8.240 nan 0.000 0.533 127 L N 0.119 121.310 121.223 -0.053 0.000 2.089 127 L HA -0.114 4.228 4.340 0.002 0.000 0.213 127 L C 2.435 179.289 176.870 -0.028 0.000 1.079 127 L CA 1.526 56.344 54.840 -0.037 0.000 0.758 127 L CB -0.382 41.658 42.059 -0.030 0.000 0.891 127 L HN 0.686 nan 8.230 nan 0.000 0.433 128 E N -0.708 119.475 120.200 -0.028 0.000 2.460 128 E HA 0.164 4.515 4.350 0.002 0.000 0.200 128 E C -0.001 176.590 176.600 -0.014 0.000 1.011 128 E CA 0.293 56.682 56.400 -0.017 0.000 0.912 128 E CB 0.628 30.320 29.700 -0.014 0.000 0.953 128 E HN 0.517 nan 8.360 nan 0.000 0.494 129 E N 1.154 121.339 120.200 -0.025 0.000 2.314 129 E HA 0.250 4.601 4.350 0.002 0.000 0.272 129 E C -0.654 175.935 176.600 -0.019 0.000 0.884 129 E CA -0.733 55.656 56.400 -0.018 0.000 0.753 129 E CB 1.553 31.239 29.700 -0.023 0.000 1.213 129 E HN -0.009 nan 8.360 nan 0.000 0.432 130 N N 1.478 120.176 118.700 -0.003 0.000 2.619 130 N HA 0.273 5.014 4.740 0.002 0.000 0.294 130 N C 0.602 176.139 175.510 0.045 0.000 1.279 130 N CA -0.701 52.354 53.050 0.007 0.000 0.867 130 N CB 0.452 38.936 38.487 -0.004 0.000 1.329 130 N HN 0.312 nan 8.380 nan 0.000 0.557 131 M N -0.444 119.197 119.600 0.069 0.000 2.108 131 M HA -0.072 4.409 4.480 0.002 0.000 0.261 131 M C 1.635 177.890 176.300 -0.075 0.000 1.066 131 M CA 1.194 56.573 55.300 0.132 0.000 1.107 131 M CB -1.115 31.598 32.600 0.189 0.000 1.356 131 M HN 0.654 nan 8.290 nan 0.000 0.406 132 L N 1.097 122.245 121.223 -0.126 0.000 2.017 132 L HA -0.198 4.144 4.340 0.002 0.000 0.208 132 L C 1.879 178.621 176.870 -0.214 0.000 1.073 132 L CA 2.015 56.707 54.840 -0.247 0.000 0.745 132 L CB -0.967 40.936 42.059 -0.259 0.000 0.894 132 L HN 0.232 nan 8.230 nan 0.000 0.432 133 D N -0.785 119.555 120.400 -0.100 0.000 2.116 133 D HA -0.265 4.377 4.640 0.002 0.000 0.193 133 D C 2.052 178.372 176.300 0.034 0.000 0.998 133 D CA 1.648 55.630 54.000 -0.030 0.000 0.836 133 D CB -0.367 40.440 40.800 0.011 0.000 0.951 133 D HN 0.385 nan 8.370 nan 0.000 0.449 134 F N 2.018 121.898 119.950 -0.117 0.000 2.069 134 F HA -0.159 4.369 4.527 0.002 0.000 0.298 134 F C 2.282 177.998 175.800 -0.139 0.000 1.113 134 F CA 1.373 59.331 58.000 -0.071 0.000 1.214 134 F CB -0.842 38.162 39.000 0.008 0.000 0.978 134 F HN -0.068 nan 8.300 nan 0.000 0.474 135 A N 0.510 123.009 122.820 -0.534 0.000 1.978 135 A HA -0.150 4.172 4.320 0.002 0.000 0.220 135 A C 2.420 179.817 177.584 -0.313 0.000 1.170 135 A CA 1.825 53.413 52.037 -0.749 0.000 0.636 135 A CB -1.156 17.162 19.000 -1.137 0.000 0.810 135 A HN 0.512 nan 8.150 nan 0.000 0.448 136 L N -0.879 120.224 121.223 -0.199 0.000 2.072 136 L HA -0.152 4.190 4.340 0.002 0.000 0.205 136 L C 2.607 179.458 176.870 -0.031 0.000 1.079 136 L CA 1.793 56.584 54.840 -0.083 0.000 0.752 136 L CB -0.405 41.626 42.059 -0.048 0.000 0.906 136 L HN 0.452 nan 8.230 nan 0.000 0.436 137 K N 0.823 121.222 120.400 -0.001 0.000 2.103 137 K HA -0.179 4.142 4.320 0.002 0.000 0.207 137 K C 2.018 178.639 176.600 0.036 0.000 1.048 137 K CA 1.330 57.646 56.287 0.048 0.000 0.930 137 K CB -0.104 32.474 32.500 0.129 0.000 0.716 137 K HN 0.252 nan 8.250 nan 0.000 0.444 138 L N 0.824 122.041 121.223 -0.009 0.000 2.549 138 L HA -0.103 4.238 4.340 0.002 0.000 0.229 138 L C 0.894 177.777 176.870 0.021 0.000 1.158 138 L CA 0.495 55.334 54.840 -0.002 0.000 0.842 138 L CB -0.148 41.860 42.059 -0.084 0.000 0.952 138 L HN 0.007 nan 8.230 nan 0.000 0.452 139 K N -0.687 119.715 120.400 0.004 0.000 3.016 139 K HA -0.206 4.115 4.320 0.002 0.000 0.262 139 K C 0.439 177.058 176.600 0.032 0.000 1.043 139 K CA 0.610 56.908 56.287 0.019 0.000 0.761 139 K CB -2.522 29.996 32.500 0.030 0.000 1.230 139 K HN 0.582 nan 8.250 nan 0.000 0.485 140 A N 0.216 123.049 122.820 0.022 0.000 2.271 140 A HA 0.621 4.943 4.320 0.002 0.000 0.288 140 A C 0.480 178.099 177.584 0.057 0.000 1.094 140 A CA -0.378 51.692 52.037 0.056 0.000 0.828 140 A CB 0.423 19.484 19.000 0.100 0.000 1.091 140 A HN 0.399 nan 8.150 nan 0.000 0.493 141 K N -0.455 119.983 120.400 0.065 0.000 2.118 141 K HA 0.429 4.751 4.320 0.002 0.000 0.264 141 K C -0.742 175.982 176.600 0.206 0.000 1.000 141 K CA -0.320 56.011 56.287 0.072 0.000 0.929 141 K CB 1.135 33.547 32.500 -0.146 0.000 1.021 141 K HN 0.623 nan 8.250 nan 0.000 0.463 142 M N 3.452 123.246 119.600 0.323 0.000 2.243 142 M HA 0.293 4.774 4.480 0.002 0.000 0.324 142 M C -1.862 174.692 176.300 0.423 0.000 1.031 142 M CA -0.957 54.550 55.300 0.345 0.000 0.949 142 M CB 1.062 33.817 32.600 0.258 0.000 1.615 142 M HN 0.415 nan 8.290 nan 0.000 0.430 143 L N 6.612 128.042 121.223 0.345 0.000 2.316 143 L HA 0.627 4.969 4.340 0.002 0.000 0.280 143 L C -2.056 174.930 176.870 0.193 0.000 1.006 143 L CA -0.441 54.554 54.840 0.258 0.000 0.836 143 L CB 1.291 43.499 42.059 0.248 0.000 1.221 143 L HN 0.865 nan 8.230 nan 0.000 0.418 144 L N 6.010 127.328 121.223 0.158 0.000 2.265 144 L HA 0.542 4.884 4.340 0.002 0.000 0.289 144 L C -0.694 176.210 176.870 0.058 0.000 1.033 144 L CA -0.274 54.632 54.840 0.110 0.000 0.814 144 L CB 0.739 42.858 42.059 0.100 0.000 1.203 144 L HN 0.475 nan 8.230 nan 0.000 0.423 145 I N 3.561 124.145 120.570 0.022 0.000 2.396 145 I HA 0.288 4.459 4.170 0.002 0.000 0.292 145 I C 0.400 176.496 176.117 -0.033 0.000 0.999 145 I CA 0.085 61.364 61.300 -0.036 0.000 1.310 145 I CB 1.398 39.337 38.000 -0.101 0.000 1.404 145 I HN 0.559 nan 8.210 nan 0.000 0.496 146 S N 5.059 120.721 115.700 -0.064 0.000 2.532 146 S HA 0.505 4.977 4.470 0.002 0.000 0.301 146 S C -0.292 174.236 174.600 -0.121 0.000 1.083 146 S CA -0.594 57.537 58.200 -0.115 0.000 1.025 146 S CB 0.792 63.887 63.200 -0.174 0.000 1.056 146 S HN 0.715 nan 8.310 nan 0.000 0.494 147 H N 1.363 120.416 119.070 -0.027 0.000 2.660 147 H HA 0.388 4.945 4.556 0.002 0.000 0.374 147 H C 0.360 175.672 175.328 -0.026 0.000 1.291 147 H CA 0.123 56.151 56.048 -0.032 0.000 1.437 147 H CB 0.268 30.019 29.762 -0.018 0.000 1.509 147 H HN 0.573 nan 8.280 nan 0.000 0.614 148 D N -0.464 120.005 120.400 0.114 0.000 2.462 148 D HA 0.055 4.697 4.640 0.002 0.000 0.221 148 D C -0.596 175.841 176.300 0.229 0.000 1.173 148 D CA -0.488 53.537 54.000 0.042 0.000 0.831 148 D CB -0.491 40.221 40.800 -0.146 0.000 1.001 148 D HN 0.396 nan 8.370 nan 0.000 0.499 149 N N 0.595 119.546 118.700 0.418 0.000 2.485 149 N HA 0.228 4.969 4.740 0.002 0.000 0.280 149 N C -0.141 175.526 175.510 0.262 0.000 1.205 149 N CA -0.806 52.414 53.050 0.283 0.000 0.959 149 N CB 1.224 39.796 38.487 0.141 0.000 1.206 149 N HN 0.035 nan 8.380 nan 0.000 0.545 150 L N 0.904 122.216 121.223 0.149 0.000 2.640 150 L HA 0.108 4.450 4.340 0.002 0.000 0.280 150 L C 1.286 178.235 176.870 0.132 0.000 1.229 150 L CA 1.505 56.407 54.840 0.103 0.000 0.919 150 L CB -0.895 41.195 42.059 0.053 0.000 1.168 150 L HN 0.908 nan 8.230 nan 0.000 0.496 151 G N 2.974 111.845 108.800 0.119 0.000 2.201 151 G HA2 -0.275 3.686 3.960 0.002 0.000 0.212 151 G HA3 -0.275 3.686 3.960 0.002 0.000 0.212 151 G C 0.533 175.530 174.900 0.160 0.000 0.994 151 G CA 0.329 45.506 45.100 0.129 0.000 0.644 151 G HN 1.053 nan 8.290 nan 0.000 0.508 152 L N -0.136 121.168 121.223 0.135 0.000 2.141 152 L HA 0.341 4.683 4.340 0.002 0.000 0.209 152 L C 2.552 179.366 176.870 -0.093 0.000 1.094 152 L CA 1.881 56.631 54.840 -0.150 0.000 0.763 152 L CB -0.787 41.128 42.059 -0.239 0.000 0.908 152 L HN 0.327 nan 8.230 nan 0.000 0.437 153 I N 0.738 121.283 120.570 -0.041 0.000 2.099 153 I HA -0.315 3.857 4.170 0.002 0.000 0.239 153 I C 2.537 178.607 176.117 -0.078 0.000 1.066 153 I CA 1.991 63.255 61.300 -0.061 0.000 1.324 153 I CB -0.675 37.268 38.000 -0.095 0.000 1.037 153 I HN 0.453 nan 8.210 nan 0.000 0.401 154 N N 1.081 119.744 118.700 -0.061 0.000 2.069 154 N HA -0.226 4.515 4.740 0.002 0.000 0.191 154 N C 1.478 176.972 175.510 -0.028 0.000 1.031 154 N CA 1.915 54.936 53.050 -0.048 0.000 0.852 154 N CB -0.145 38.324 38.487 -0.030 0.000 1.018 154 N HN 0.234 nan 8.380 nan 0.000 0.423 155 D N -0.511 119.883 120.400 -0.010 0.000 2.117 155 D HA -0.096 4.546 4.640 0.002 0.000 0.198 155 D C 2.092 178.375 176.300 -0.029 0.000 0.982 155 D CA 0.794 54.796 54.000 0.003 0.000 0.828 155 D CB -0.758 40.069 40.800 0.046 0.000 0.967 155 D HN 0.333 nan 8.370 nan 0.000 0.464 156 C N 0.624 119.879 119.300 -0.074 0.000 2.413 156 C HA -0.095 4.366 4.460 0.002 0.000 0.277 156 C C 2.920 177.872 174.990 -0.063 0.000 1.228 156 C CA 0.357 59.324 59.018 -0.085 0.000 1.731 156 C CB -1.048 26.609 27.740 -0.138 0.000 2.042 156 C HN 0.367 nan 8.230 nan 0.000 0.468 157 L N -0.069 121.109 121.223 -0.074 0.000 2.093 157 L HA -0.121 4.220 4.340 0.002 0.000 0.208 157 L C 2.532 179.443 176.870 0.069 0.000 1.085 157 L CA 1.177 56.008 54.840 -0.016 0.000 0.755 157 L CB -0.686 41.366 42.059 -0.012 0.000 0.904 157 L HN 0.414 nan 8.230 nan 0.000 0.435 158 L N -0.149 121.096 121.223 0.035 0.000 2.012 158 L HA -0.266 4.075 4.340 0.002 0.000 0.210 158 L C 2.466 179.401 176.870 0.108 0.000 1.073 158 L CA 1.445 56.322 54.840 0.061 0.000 0.748 158 L CB -0.573 41.500 42.059 0.023 0.000 0.891 158 L HN 0.405 nan 8.230 nan 0.000 0.431 159 N N -0.321 118.412 118.700 0.054 0.000 2.142 159 N HA -0.212 4.529 4.740 0.002 0.000 0.186 159 N C 1.458 176.967 175.510 -0.002 0.000 1.023 159 N CA 1.641 54.703 53.050 0.020 0.000 0.852 159 N CB -0.196 38.289 38.487 -0.002 0.000 0.998 159 N HN 0.348 nan 8.380 nan 0.000 0.424 160 D N 0.474 120.907 120.400 0.056 0.000 2.104 160 D HA -0.173 4.468 4.640 0.002 0.000 0.194 160 D C 1.802 178.165 176.300 0.104 0.000 0.994 160 D CA 0.874 54.937 54.000 0.105 0.000 0.830 160 D CB -0.181 40.761 40.800 0.236 0.000 0.959 160 D HN 0.132 nan 8.370 nan 0.000 0.452 161 F N 0.202 120.173 119.950 0.035 0.000 2.134 161 F HA -0.107 4.419 4.527 -0.000 0.000 0.299 161 F C 1.953 177.768 175.800 0.025 0.000 1.097 161 F CA 1.013 59.042 58.000 0.048 0.000 1.264 161 F CB -0.430 38.598 39.000 0.046 0.000 1.001 161 F HN 0.089 nan 8.300 nan 0.000 0.479 162 L N 0.121 121.403 121.223 0.099 0.000 2.027 162 L HA -0.130 4.211 4.340 0.002 0.000 0.206 162 L C 2.087 178.925 176.870 -0.052 0.000 1.074 162 L CA 1.731 56.589 54.840 0.030 0.000 0.745 162 L CB -0.921 41.169 42.059 0.051 0.000 0.898 162 L HN 0.218 nan 8.230 nan 0.000 0.433 163 L N -0.004 121.086 121.223 -0.222 0.000 1.994 163 L HA -0.235 4.107 4.340 0.002 0.000 0.208 163 L C 2.640 179.335 176.870 -0.292 0.000 1.071 163 L CA 1.979 56.554 54.840 -0.441 0.000 0.745 163 L CB -0.792 40.605 42.059 -1.103 0.000 0.892 163 L HN 0.380 nan 8.230 nan 0.000 0.431 164 K N -0.579 119.685 120.400 -0.228 0.000 2.360 164 K HA -0.102 4.220 4.320 0.002 0.000 0.201 164 K C 1.598 178.157 176.600 -0.067 0.000 1.046 164 K CA 1.562 57.861 56.287 0.020 0.000 0.945 164 K CB -0.220 32.341 32.500 0.102 0.000 0.750 164 K HN 0.082 nan 8.250 nan 0.000 0.464 165 S N 0.050 115.656 115.700 -0.156 0.000 2.603 165 S HA 0.059 4.531 4.470 0.002 0.000 0.220 165 S C -0.647 173.790 174.600 -0.272 0.000 0.967 165 S CA -0.095 57.965 58.200 -0.233 0.000 0.920 165 S CB -0.173 62.827 63.200 -0.333 0.000 0.773 165 S HN 0.435 nan 8.310 nan 0.000 0.529 166 H N -0.025 118.987 119.070 -0.097 0.000 2.865 166 H HA 0.394 4.952 4.556 0.003 0.000 0.372 166 H C -0.256 175.066 175.328 -0.010 0.000 1.173 166 H CA -0.755 55.259 56.048 -0.056 0.000 1.147 166 H CB 0.867 30.587 29.762 -0.072 0.000 1.805 166 H HN -0.032 nan 8.280 nan 0.000 0.553 167 Q N 2.915 122.785 119.800 0.117 0.000 2.837 167 Q HA 0.335 4.676 4.340 0.002 0.000 0.235 167 Q C -1.379 174.681 176.000 0.100 0.000 1.348 167 Q CA -0.305 55.550 55.803 0.086 0.000 0.990 167 Q CB -0.599 28.169 28.738 0.049 0.000 1.570 167 Q HN 0.505 nan 8.270 nan 0.000 0.575 168 L N -0.943 120.363 121.223 0.138 0.000 2.518 168 L HA 0.681 5.023 4.340 0.002 0.000 0.257 168 L C -1.590 175.428 176.870 0.247 0.000 0.980 168 L CA -1.285 53.644 54.840 0.149 0.000 0.837 168 L CB 1.979 44.103 42.059 0.108 0.000 1.410 168 L HN -0.011 nan 8.230 nan 0.000 0.410 169 D N 2.339 122.871 120.400 0.220 0.000 2.264 169 D HA 0.479 5.120 4.640 0.002 0.000 0.250 169 D C -1.052 175.522 176.300 0.456 0.000 1.113 169 D CA 0.657 54.822 54.000 0.276 0.000 0.871 169 D CB 1.259 42.168 40.800 0.182 0.000 1.167 169 D HN 0.609 nan 8.370 nan 0.000 0.447 170 Y N -1.492 118.988 120.300 0.299 0.000 2.588 170 Y HA 0.627 5.179 4.550 0.003 0.000 0.343 170 Y C -1.028 174.882 175.900 0.016 0.000 1.065 170 Y CA -1.152 57.096 58.100 0.247 0.000 1.038 170 Y CB 1.883 40.420 38.460 0.128 0.000 1.297 170 Y HN -0.052 nan 8.280 nan 0.000 0.467 171 K N 2.736 123.093 120.400 -0.073 0.000 2.464 171 K HA 0.558 4.880 4.320 0.002 0.000 0.253 171 K C -1.685 174.928 176.600 0.022 0.000 0.933 171 K CA -0.792 55.329 56.287 -0.276 0.000 0.801 171 K CB 3.000 35.069 32.500 -0.718 0.000 1.271 171 K HN 0.791 nan 8.250 nan 0.000 0.430 172 I N 2.013 122.612 120.570 0.048 0.000 2.339 172 I HA 0.359 4.530 4.170 0.002 0.000 0.290 172 I C -0.282 175.852 176.117 0.028 0.000 0.994 172 I CA -0.625 60.722 61.300 0.078 0.000 1.191 172 I CB 1.747 39.811 38.000 0.107 0.000 1.343 172 I HN 0.536 nan 8.210 nan 0.000 0.458 173 A N 7.544 130.388 122.820 0.040 0.000 2.343 173 A HA 0.739 5.060 4.320 0.002 0.000 0.316 173 A C -0.599 177.002 177.584 0.027 0.000 1.104 173 A CA -0.519 51.557 52.037 0.064 0.000 0.768 173 A CB 0.768 19.882 19.000 0.190 0.000 1.213 173 A HN 0.681 nan 8.150 nan 0.000 0.456 174 I N 2.315 122.887 120.570 0.003 0.000 2.396 174 I HA 0.070 4.242 4.170 0.002 0.000 0.289 174 I C 0.469 176.547 176.117 -0.066 0.000 1.056 174 I CA -0.267 60.991 61.300 -0.071 0.000 1.365 174 I CB 0.942 38.864 38.000 -0.130 0.000 1.407 174 I HN 0.704 nan 8.210 nan 0.000 0.509 175 N N 7.501 126.143 118.700 -0.098 0.000 2.605 175 N HA 0.098 4.839 4.740 0.002 0.000 0.258 175 N C -1.031 174.406 175.510 -0.122 0.000 1.156 175 N CA -0.355 52.636 53.050 -0.098 0.000 1.008 175 N CB 0.218 38.625 38.487 -0.134 0.000 1.354 175 N HN 0.383 nan 8.380 nan 0.000 0.509 176 L N 2.992 124.125 121.223 -0.150 0.000 2.260 176 L HA 0.447 4.788 4.340 0.002 0.000 0.289 176 L C -0.234 176.572 176.870 -0.107 0.000 1.057 176 L CA -0.544 54.149 54.840 -0.245 0.000 0.811 176 L CB 0.339 42.147 42.059 -0.419 0.000 1.184 176 L HN 0.240 nan 8.230 nan 0.000 0.429 177 K N 3.175 123.529 120.400 -0.077 0.000 2.355 177 K HA 0.325 4.646 4.320 0.002 0.000 0.270 177 K C 1.184 177.786 176.600 0.003 0.000 1.003 177 K CA 0.743 57.019 56.287 -0.019 0.000 0.957 177 K CB 0.720 33.220 32.500 -0.001 0.000 0.939 177 K HN 0.743 nan 8.250 nan 0.000 0.482 178 G N 1.562 110.375 108.800 0.022 0.000 2.421 178 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 178 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 178 G C 0.868 175.799 174.900 0.051 0.000 1.143 178 G CA 0.517 45.639 45.100 0.038 0.000 0.784 178 G HN 0.719 nan 8.290 nan 0.000 0.541 179 N N 0.596 119.323 118.700 0.044 0.000 2.383 179 N HA -0.008 4.733 4.740 0.002 0.000 0.192 179 N C 0.373 175.926 175.510 0.071 0.000 1.141 179 N CA -0.293 52.787 53.050 0.050 0.000 0.851 179 N CB -0.413 38.095 38.487 0.036 0.000 0.976 179 N HN 0.093 nan 8.380 nan 0.000 0.465 180 N N 1.252 120.007 118.700 0.092 0.000 2.663 180 N HA 0.028 4.770 4.740 0.002 0.000 0.250 180 N C 0.849 176.496 175.510 0.229 0.000 1.129 180 N CA 0.074 53.201 53.050 0.129 0.000 0.995 180 N CB 0.374 38.918 38.487 0.095 0.000 1.324 180 N HN 0.315 nan 8.380 nan 0.000 0.512 181 T N -0.332 114.331 114.554 0.182 0.000 2.857 181 T HA -0.033 4.319 4.350 0.002 0.000 0.266 181 T C 1.780 176.622 174.700 0.238 0.000 1.048 181 T CA 0.887 63.106 62.100 0.198 0.000 1.139 181 T CB -0.202 68.725 68.868 0.098 0.000 0.874 181 T HN 0.259 nan 8.240 nan 0.000 0.455 182 A N 1.117 124.046 122.820 0.181 0.000 1.933 182 A HA 0.078 4.400 4.320 0.002 0.000 0.218 182 A C 2.010 179.685 177.584 0.151 0.000 1.175 182 A CA 1.449 53.570 52.037 0.140 0.000 0.628 182 A CB -1.236 17.826 19.000 0.103 0.000 0.814 182 A HN 0.580 nan 8.150 nan 0.000 0.444 183 F N 0.785 120.770 119.950 0.058 0.000 2.120 183 F HA -0.290 4.238 4.527 0.002 0.000 0.300 183 F C 2.363 178.126 175.800 -0.061 0.000 1.095 183 F CA 2.359 60.342 58.000 -0.029 0.000 1.249 183 F CB -0.424 38.505 39.000 -0.119 0.000 0.995 183 F HN 0.430 nan 8.300 nan 0.000 0.480 184 H N -0.910 118.149 119.070 -0.018 0.000 2.421 184 H HA -0.089 4.469 4.556 0.003 0.000 0.298 184 H C 2.462 177.692 175.328 -0.163 0.000 1.087 184 H CA 1.571 57.551 56.048 -0.113 0.000 1.330 184 H CB -0.344 29.464 29.762 0.076 0.000 1.388 184 H HN 0.445 nan 8.280 nan 0.000 0.526 185 S N -0.324 115.376 115.700 -0.000 0.000 2.497 185 S HA 0.057 4.528 4.470 0.002 0.000 0.218 185 S C 1.898 176.459 174.600 -0.064 0.000 1.023 185 S CA -0.179 58.008 58.200 -0.023 0.000 0.913 185 S CB 0.216 63.426 63.200 0.016 0.000 0.800 185 S HN 0.096 nan 8.310 nan 0.000 0.505 186 I N 1.593 122.105 120.570 -0.096 0.000 2.628 186 I HA 0.145 4.316 4.170 0.002 0.000 0.255 186 I C 1.846 177.891 176.117 -0.119 0.000 1.119 186 I CA 0.893 62.147 61.300 -0.076 0.000 1.448 186 I CB -0.775 37.209 38.000 -0.027 0.000 1.133 186 I HN 0.351 nan 8.210 nan 0.000 0.438 187 S N 0.173 115.715 115.700 -0.264 0.000 2.641 187 S HA 0.093 4.564 4.470 0.002 0.000 0.239 187 S C 1.700 176.081 174.600 -0.364 0.000 1.081 187 S CA -0.218 57.823 58.200 -0.264 0.000 0.904 187 S CB 0.005 63.083 63.200 -0.204 0.000 0.803 187 S HN 0.178 nan 8.310 nan 0.000 0.510 188 L N 3.514 124.282 121.223 -0.758 0.000 2.043 188 L HA -0.030 4.311 4.340 0.002 0.000 0.212 188 L C -1.384 175.370 176.870 -0.193 0.000 1.075 188 L CA 2.079 56.583 54.840 -0.560 0.000 0.752 188 L CB -1.361 40.327 42.059 -0.618 0.000 0.891 188 L HN 0.123 nan 8.230 nan 0.000 0.432 189 P HA -0.245 nan 4.420 nan 0.000 0.215 189 P C 1.355 178.655 177.300 0.000 0.000 1.157 189 P CA 1.622 64.698 63.100 -0.039 0.000 0.874 189 P CB -0.278 31.413 31.700 -0.014 0.000 0.790 190 Y N -0.002 120.266 120.300 -0.052 0.000 2.242 190 Y HA -0.160 4.391 4.550 0.002 0.000 0.291 190 Y C 2.069 177.997 175.900 0.046 0.000 1.137 190 Y CA 1.166 59.266 58.100 -0.001 0.000 1.181 190 Y CB -0.735 37.716 38.460 -0.015 0.000 0.989 190 Y HN -0.197 nan 8.280 nan 0.000 0.527 191 I N 0.511 121.065 120.570 -0.027 0.000 2.179 191 I HA -0.297 3.875 4.170 0.002 0.000 0.242 191 I C 2.192 178.300 176.117 -0.016 0.000 1.088 191 I CA 1.674 62.963 61.300 -0.019 0.000 1.357 191 I CB -1.359 36.663 38.000 0.038 0.000 1.051 191 I HN 0.350 nan 8.210 nan 0.000 0.409 192 E N 0.788 120.966 120.200 -0.036 0.000 2.070 192 E HA -0.264 4.088 4.350 0.002 0.000 0.197 192 E C 2.333 178.892 176.600 -0.068 0.000 1.004 192 E CA 1.272 57.655 56.400 -0.029 0.000 0.805 192 E CB -0.276 29.410 29.700 -0.024 0.000 0.744 192 E HN 0.383 nan 8.360 nan 0.000 0.451 193 L N 0.321 121.463 121.223 -0.134 0.000 1.989 193 L HA -0.205 4.137 4.340 0.002 0.000 0.211 193 L C 2.381 179.118 176.870 -0.220 0.000 1.071 193 L CA 1.340 56.073 54.840 -0.178 0.000 0.749 193 L CB -0.272 41.660 42.059 -0.211 0.000 0.890 193 L HN 0.119 nan 8.230 nan 0.000 0.431 194 F N 0.986 120.616 119.950 -0.532 0.000 2.120 194 F HA -0.324 4.204 4.527 0.001 0.000 0.300 194 F C 2.204 177.902 175.800 -0.170 0.000 1.095 194 F CA 2.118 59.889 58.000 -0.381 0.000 1.249 194 F CB -0.369 38.401 39.000 -0.383 0.000 0.995 194 F HN 0.240 nan 8.300 nan 0.000 0.480 195 N N -0.135 118.545 118.700 -0.034 0.000 2.244 195 N HA -0.140 4.602 4.740 0.002 0.000 0.183 195 N C 2.012 177.433 175.510 -0.148 0.000 1.016 195 N CA 1.838 54.845 53.050 -0.071 0.000 0.866 195 N CB -0.998 37.508 38.487 0.032 0.000 0.980 195 N HN 0.541 nan 8.380 nan 0.000 0.430 196 T N -2.405 112.068 114.554 -0.135 0.000 2.962 196 T HA -0.038 4.313 4.350 0.002 0.000 0.270 196 T C 1.758 176.369 174.700 -0.147 0.000 1.088 196 T CA 1.498 63.529 62.100 -0.114 0.000 1.127 196 T CB -0.177 68.640 68.868 -0.086 0.000 0.883 196 T HN 0.296 nan 8.240 nan 0.000 0.493 197 R N 0.091 120.453 120.500 -0.229 0.000 2.437 197 R HA 0.603 4.945 4.340 0.002 0.000 0.257 197 R C 1.034 177.150 176.300 -0.307 0.000 0.927 197 R CA 0.335 56.298 56.100 -0.228 0.000 1.078 197 R CB -0.129 30.052 30.300 -0.199 0.000 1.161 197 R HN 0.458 nan 8.270 nan 0.000 0.529 198 S N 0.609 116.066 115.700 -0.405 0.000 2.503 198 S HA 0.308 4.780 4.470 0.002 0.000 0.301 198 S C 0.138 174.613 174.600 -0.209 0.000 1.087 198 S CA -0.248 57.711 58.200 -0.402 0.000 1.042 198 S CB 1.141 63.865 63.200 -0.793 0.000 1.043 198 S HN 0.571 nan 8.310 nan 0.000 0.489 199 N N 3.187 121.807 118.700 -0.133 0.000 2.461 199 N HA 0.048 4.789 4.740 0.002 0.000 0.188 199 N C 0.009 175.467 175.510 -0.087 0.000 1.134 199 N CA 0.129 53.127 53.050 -0.088 0.000 0.878 199 N CB -0.076 38.376 38.487 -0.058 0.000 0.972 199 N HN 0.445 nan 8.380 nan 0.000 0.456 200 N N 0.994 119.643 118.700 -0.085 0.000 2.813 200 N HA 0.221 4.962 4.740 0.002 0.000 0.282 200 N C -2.767 172.740 175.510 -0.005 0.000 1.748 200 N CA -1.135 51.852 53.050 -0.104 0.000 0.860 200 N CB 1.024 39.403 38.487 -0.181 0.000 1.204 200 N HN 0.101 nan 8.380 nan 0.000 0.490 201 P HA 0.091 nan 4.420 nan 0.000 0.267 201 P C 0.154 177.507 177.300 0.089 0.000 1.200 201 P CA 0.144 63.286 63.100 0.070 0.000 0.772 201 P CB 1.329 33.032 31.700 0.006 0.000 0.855 202 I N 2.218 122.891 120.570 0.171 0.000 2.371 202 I HA 0.122 4.294 4.170 0.002 0.000 0.290 202 I C 0.989 177.137 176.117 0.052 0.000 1.028 202 I CA -0.534 60.819 61.300 0.089 0.000 1.345 202 I CB 0.926 38.960 38.000 0.057 0.000 1.407 202 I HN 0.156 nan 8.210 nan 0.000 0.501 203 V N 5.102 125.025 119.914 0.015 0.000 3.093 203 V HA 0.579 4.701 4.120 0.002 0.000 0.320 203 V C -0.168 175.934 176.094 0.014 0.000 1.093 203 V CA -0.876 61.425 62.300 0.002 0.000 1.016 203 V CB 1.978 33.776 31.823 -0.042 0.000 1.096 203 V HN 0.486 nan 8.190 nan 0.000 0.452 204 I N 2.083 122.654 120.570 0.002 0.000 2.297 204 I HA 0.269 4.441 4.170 0.002 0.000 0.291 204 I C 0.851 176.966 176.117 -0.004 0.000 1.033 204 I CA -0.263 61.029 61.300 -0.014 0.000 1.253 204 I CB 1.170 39.147 38.000 -0.038 0.000 1.396 204 I HN 0.832 nan 8.210 nan 0.000 0.476 205 F N 5.328 125.220 119.950 -0.096 0.000 2.063 205 F HA -0.350 4.178 4.527 0.002 0.000 0.298 205 F C 2.210 177.957 175.800 -0.089 0.000 1.105 205 F CA 2.083 60.032 58.000 -0.085 0.000 1.215 205 F CB 0.088 39.044 39.000 -0.074 0.000 0.972 205 F HN 0.495 nan 8.300 nan 0.000 0.483 206 Q N -0.140 119.656 119.800 -0.007 0.000 2.291 206 Q HA -0.165 4.176 4.340 0.002 0.000 0.206 206 Q C 1.820 177.707 176.000 -0.188 0.000 0.976 206 Q CA 1.541 57.288 55.803 -0.093 0.000 0.875 206 Q CB -0.296 28.462 28.738 0.032 0.000 0.927 206 Q HN 0.612 nan 8.270 nan 0.000 0.450 207 Q N -1.403 118.300 119.800 -0.162 0.000 2.319 207 Q HA 0.201 4.543 4.340 0.002 0.000 0.202 207 Q C 0.213 176.095 176.000 -0.197 0.000 0.896 207 Q CA 0.145 55.864 55.803 -0.141 0.000 0.942 207 Q CB 0.845 29.544 28.738 -0.065 0.000 1.083 207 Q HN 0.082 nan 8.270 nan 0.000 0.510 208 S N -0.394 115.121 115.700 -0.308 0.000 2.952 208 S HA 0.213 4.685 4.470 0.002 0.000 0.251 208 S C 1.124 175.480 174.600 -0.407 0.000 1.021 208 S CA -0.270 57.754 58.200 -0.293 0.000 1.067 208 S CB 0.443 63.508 63.200 -0.224 0.000 1.002 208 S HN 0.247 nan 8.310 nan 0.000 0.574 209 L N 1.244 122.125 121.223 -0.570 0.000 1.990 209 L HA -0.201 4.140 4.340 0.002 0.000 0.213 209 L C 2.791 179.319 176.870 -0.569 0.000 1.072 209 L CA 1.531 55.938 54.840 -0.722 0.000 0.755 209 L CB -0.577 40.839 42.059 -1.072 0.000 0.889 209 L HN 0.304 nan 8.230 nan 0.000 0.432 210 K N -0.244 119.862 120.400 -0.490 0.000 2.026 210 K HA -0.131 4.190 4.320 0.002 0.000 0.208 210 K C 1.924 178.496 176.600 -0.047 0.000 1.048 210 K CA 1.442 57.659 56.287 -0.117 0.000 0.929 210 K CB -0.627 31.862 32.500 -0.018 0.000 0.713 210 K HN 0.250 nan 8.250 nan 0.000 0.439 211 V N 1.209 121.067 119.914 -0.093 0.000 2.332 211 V HA -0.196 3.925 4.120 0.002 0.000 0.248 211 V C 2.400 178.496 176.094 0.004 0.000 1.055 211 V CA 2.153 64.427 62.300 -0.043 0.000 1.038 211 V CB -0.476 31.303 31.823 -0.074 0.000 0.651 211 V HN 0.370 nan 8.190 nan 0.000 0.450 212 L N -1.289 119.910 121.223 -0.039 0.000 2.156 212 L HA -0.151 4.190 4.340 0.002 0.000 0.208 212 L C 2.436 179.392 176.870 0.143 0.000 1.095 212 L CA 1.444 56.320 54.840 0.059 0.000 0.770 212 L CB -0.389 41.664 42.059 -0.011 0.000 0.914 212 L HN 0.362 nan 8.230 nan 0.000 0.439 213 M N -0.616 119.035 119.600 0.086 0.000 2.086 213 M HA -0.229 4.252 4.480 0.002 0.000 0.261 213 M C 2.476 178.825 176.300 0.082 0.000 1.067 213 M CA 1.777 57.149 55.300 0.119 0.000 1.116 213 M CB 0.045 32.763 32.600 0.198 0.000 1.348 213 M HN 0.131 nan 8.290 nan 0.000 0.407 214 S N 0.433 116.181 115.700 0.080 0.000 2.359 214 S HA -0.199 4.272 4.470 0.002 0.000 0.223 214 S C 1.516 176.146 174.600 0.050 0.000 1.039 214 S CA 1.763 59.992 58.200 0.048 0.000 1.042 214 S CB -0.679 62.553 63.200 0.054 0.000 0.915 214 S HN 0.619 nan 8.310 nan 0.000 0.439 215 F N 2.584 122.510 119.950 -0.039 0.000 2.091 215 F HA -0.219 4.309 4.527 0.002 0.000 0.299 215 F C 2.289 178.061 175.800 -0.047 0.000 1.103 215 F CA 1.322 59.300 58.000 -0.038 0.000 1.228 215 F CB -0.896 38.091 39.000 -0.020 0.000 0.984 215 F HN 0.176 nan 8.300 nan 0.000 0.477 216 A N 0.209 122.967 122.820 -0.105 0.000 1.972 216 A HA -0.088 4.234 4.320 0.002 0.000 0.219 216 A C 2.172 179.572 177.584 -0.307 0.000 1.169 216 A CA 1.798 53.713 52.037 -0.203 0.000 0.635 216 A CB -1.001 18.009 19.000 0.017 0.000 0.810 216 A HN 0.519 nan 8.150 nan 0.000 0.446 217 L N -0.595 120.438 121.223 -0.317 0.000 2.585 217 L HA 0.030 4.371 4.340 0.002 0.000 0.226 217 L C 1.261 177.731 176.870 -0.667 0.000 1.113 217 L CA 0.152 54.647 54.840 -0.574 0.000 0.876 217 L CB -0.187 41.719 42.059 -0.255 0.000 1.072 217 L HN 0.274 nan 8.230 nan 0.000 0.468 218 K N 1.162 121.327 120.400 -0.392 0.000 2.414 218 K HA 0.303 4.624 4.320 0.002 0.000 0.272 218 K C 0.495 176.975 176.600 -0.200 0.000 0.993 218 K CA 0.249 56.396 56.287 -0.233 0.000 0.964 218 K CB 0.664 33.083 32.500 -0.135 0.000 0.925 218 K HN 0.233 nan 8.250 nan 0.000 0.487 219 G N 0.000 108.771 108.800 -0.049 0.000 5.446 219 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 219 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 219 G CA 0.000 45.134 45.100 0.057 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925