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 3hr5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS DYGIAWVRQA PGKGLEWVAF DATA SEQUENCE ISDLAYTIYY ADTVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDN DATA SEQUENCE WDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.088 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 2 V N 4.205 123.991 119.914 -0.212 0.000 2.479 2 V HA 0.042 4.158 4.120 -0.008 0.000 0.281 2 V C 0.248 176.257 176.094 -0.142 0.000 1.031 2 V CA 0.786 62.959 62.300 -0.211 0.000 1.038 2 V CB 0.575 31.975 31.823 -0.706 0.000 0.981 2 V HN 0.189 nan 8.190 nan 0.000 0.478 3 Q N 5.501 125.324 119.800 0.038 0.000 2.379 3 Q HA 0.710 5.046 4.340 -0.008 0.000 0.278 3 Q C -2.107 173.961 176.000 0.113 0.000 1.068 3 Q CA -1.120 54.710 55.803 0.046 0.000 0.816 3 Q CB 2.541 31.289 28.738 0.016 0.000 1.387 3 Q HN 0.400 nan 8.270 nan 0.000 0.413 4 L N 2.197 123.475 121.223 0.091 0.000 2.362 4 L HA 0.618 4.953 4.340 -0.008 0.000 0.275 4 L C -0.838 176.065 176.870 0.055 0.000 0.998 4 L CA -0.943 53.940 54.840 0.072 0.000 0.820 4 L CB 1.798 43.892 42.059 0.059 0.000 1.270 4 L HN 0.632 nan 8.230 nan 0.000 0.415 5 V N 2.509 122.438 119.914 0.026 0.000 2.376 5 V HA 0.384 4.499 4.120 -0.008 0.000 0.287 5 V C -0.068 176.058 176.094 0.054 0.000 1.015 5 V CA -0.803 61.521 62.300 0.040 0.000 0.834 5 V CB 1.917 33.751 31.823 0.018 0.000 1.001 5 V HN 0.689 nan 8.190 nan 0.000 0.428 6 E N 2.223 122.485 120.200 0.104 0.000 2.313 6 E HA 0.741 5.086 4.350 -0.008 0.000 0.272 6 E C -0.377 176.296 176.600 0.122 0.000 1.038 6 E CA -0.105 56.400 56.400 0.175 0.000 0.863 6 E CB 1.378 31.237 29.700 0.266 0.000 1.060 6 E HN 0.691 nan 8.360 nan 0.000 0.402 7 S N 0.058 115.833 115.700 0.125 0.000 2.556 7 S HA 0.683 5.148 4.470 -0.008 0.000 0.271 7 S C 0.353 174.966 174.600 0.022 0.000 1.135 7 S CA -0.395 57.839 58.200 0.056 0.000 0.858 7 S CB 1.893 65.119 63.200 0.044 0.000 1.114 7 S HN 0.801 nan 8.310 nan 0.000 0.468 8 G N 0.557 109.344 108.800 -0.022 0.000 2.201 8 G HA2 -0.092 3.864 3.960 -0.008 0.000 0.212 8 G HA3 -0.092 3.864 3.960 -0.008 0.000 0.212 8 G C 0.439 175.273 174.900 -0.110 0.000 0.994 8 G CA -0.199 44.861 45.100 -0.067 0.000 0.644 8 G HN 1.180 nan 8.290 nan 0.000 0.508 9 G N -0.008 108.734 108.800 -0.098 0.000 2.554 9 G HA2 0.696 4.652 3.960 -0.008 0.000 0.238 9 G HA3 0.696 4.652 3.960 -0.008 0.000 0.238 9 G C 0.580 175.424 174.900 -0.093 0.000 1.259 9 G CA 0.977 46.010 45.100 -0.113 0.000 0.843 9 G HN 1.661 nan 8.290 nan 0.000 0.582 10 G N -0.575 108.168 108.800 -0.094 0.000 2.321 10 G HA2 0.469 4.425 3.960 -0.008 0.000 0.296 10 G HA3 0.469 4.425 3.960 -0.008 0.000 0.296 10 G C -1.579 173.281 174.900 -0.067 0.000 1.287 10 G CA -0.774 44.277 45.100 -0.081 0.000 0.846 10 G HN 1.102 nan 8.290 nan 0.000 0.508 11 L N 0.955 122.147 121.223 -0.052 0.000 2.361 11 L HA 0.673 5.008 4.340 -0.008 0.000 0.278 11 L C -0.122 176.749 176.870 0.001 0.000 1.113 11 L CA -0.261 54.572 54.840 -0.012 0.000 0.849 11 L CB 0.806 42.873 42.059 0.013 0.000 1.155 11 L HN 0.520 nan 8.230 nan 0.000 0.452 12 V N 3.973 123.894 119.914 0.013 0.000 2.876 12 V HA 0.451 4.567 4.120 -0.008 0.000 0.312 12 V C -0.278 175.835 176.094 0.032 0.000 1.085 12 V CA -1.082 61.220 62.300 0.004 0.000 0.945 12 V CB 1.669 33.474 31.823 -0.030 0.000 1.017 12 V HN 0.657 nan 8.190 nan 0.000 0.428 13 Q N 2.306 122.122 119.800 0.026 0.000 2.361 13 Q HA 0.225 4.560 4.340 -0.008 0.000 0.276 13 Q C -2.420 173.597 176.000 0.029 0.000 1.022 13 Q CA -1.458 54.364 55.803 0.032 0.000 0.898 13 Q CB 0.489 29.240 28.738 0.021 0.000 1.246 13 Q HN 0.431 nan 8.270 nan 0.000 0.410 14 P HA -0.066 nan 4.420 nan 0.000 0.262 14 P C 0.627 177.941 177.300 0.023 0.000 1.182 14 P CA 1.195 64.316 63.100 0.034 0.000 0.761 14 P CB 0.274 31.995 31.700 0.035 0.000 0.795 15 G N 1.700 110.513 108.800 0.022 0.000 2.195 15 G HA2 -0.163 3.793 3.960 -0.008 0.000 0.246 15 G HA3 -0.163 3.793 3.960 -0.008 0.000 0.246 15 G C 0.648 175.550 174.900 0.002 0.000 0.984 15 G CA -0.110 44.998 45.100 0.014 0.000 0.633 15 G HN 0.878 nan 8.290 nan 0.000 0.525 16 G N -0.537 108.262 108.800 -0.003 0.000 2.535 16 G HA2 0.592 4.548 3.960 -0.008 0.000 0.282 16 G HA3 0.592 4.548 3.960 -0.008 0.000 0.282 16 G C -0.077 174.797 174.900 -0.043 0.000 1.350 16 G CA 0.747 45.834 45.100 -0.021 0.000 1.039 16 G HN 1.097 nan 8.290 nan 0.000 0.509 17 S N -1.557 114.102 115.700 -0.069 0.000 2.546 17 S HA 0.714 5.180 4.470 -0.008 0.000 0.274 17 S C -1.021 173.493 174.600 -0.143 0.000 1.121 17 S CA -0.567 57.569 58.200 -0.108 0.000 0.887 17 S CB 1.024 64.171 63.200 -0.090 0.000 1.094 17 S HN 0.451 nan 8.310 nan 0.000 0.474 18 L N 2.444 123.538 121.223 -0.215 0.000 2.434 18 L HA 0.615 4.951 4.340 -0.008 0.000 0.260 18 L C -0.567 176.136 176.870 -0.279 0.000 0.983 18 L CA -0.783 53.916 54.840 -0.236 0.000 0.820 18 L CB 2.454 44.345 42.059 -0.281 0.000 1.361 18 L HN 0.569 nan 8.230 nan 0.000 0.410 19 R N 2.059 122.428 120.500 -0.218 0.000 2.343 19 R HA 0.622 4.958 4.340 -0.008 0.000 0.320 19 R C -1.501 174.691 176.300 -0.179 0.000 0.956 19 R CA -0.657 55.322 56.100 -0.201 0.000 0.836 19 R CB 1.205 31.425 30.300 -0.133 0.000 1.151 19 R HN 0.350 nan 8.270 nan 0.000 0.450 20 L N 2.141 123.212 121.223 -0.254 0.000 2.360 20 L HA 0.508 4.844 4.340 -0.008 0.000 0.271 20 L C -0.327 176.573 176.870 0.050 0.000 1.057 20 L CA 0.113 54.816 54.840 -0.227 0.000 0.803 20 L CB 2.014 43.689 42.059 -0.640 0.000 1.207 20 L HN 0.672 nan 8.230 nan 0.000 0.445 21 S N 0.121 115.931 115.700 0.182 0.000 2.570 21 S HA 0.614 5.080 4.470 -0.008 0.000 0.286 21 S C -1.402 173.368 174.600 0.283 0.000 1.099 21 S CA -0.599 57.741 58.200 0.233 0.000 0.913 21 S CB 1.985 65.289 63.200 0.173 0.000 1.085 21 S HN 0.676 nan 8.310 nan 0.000 0.480 22 c N 2.817 121.475 118.600 0.098 0.000 2.442 22 c HA 0.798 5.363 4.570 -0.008 0.000 0.335 22 c C -0.043 173.956 174.090 -0.152 0.000 1.134 22 c CA -0.392 55.927 56.329 -0.018 0.000 1.344 22 c CB -0.889 41.504 42.510 -0.195 0.000 1.956 22 c HN 0.976 nan 8.230 nan 0.000 0.438 23 A N 4.764 127.510 122.820 -0.123 0.000 2.276 23 A HA 0.775 5.090 4.320 -0.008 0.000 0.300 23 A C 0.295 177.770 177.584 -0.182 0.000 1.235 23 A CA 0.123 52.044 52.037 -0.193 0.000 0.867 23 A CB 0.511 19.433 19.000 -0.128 0.000 1.137 23 A HN 1.662 nan 8.150 nan 0.000 0.527 24 A N 2.203 124.830 122.820 -0.322 0.000 2.303 24 A HA 0.809 5.124 4.320 -0.008 0.000 0.317 24 A C 0.227 177.628 177.584 -0.305 0.000 1.149 24 A CA -0.341 51.560 52.037 -0.226 0.000 0.822 24 A CB 1.034 19.904 19.000 -0.216 0.000 1.131 24 A HN 1.169 nan 8.150 nan 0.000 0.493 25 S N -0.632 114.956 115.700 -0.186 0.000 2.541 25 S HA 0.587 5.052 4.470 -0.008 0.000 0.271 25 S C 0.410 174.973 174.600 -0.060 0.000 1.133 25 S CA 0.571 58.670 58.200 -0.168 0.000 0.876 25 S CB 1.315 64.467 63.200 -0.080 0.000 1.105 25 S HN 2.575 nan 8.310 nan 0.000 0.470 26 G N 1.938 110.689 108.800 -0.081 0.000 2.153 26 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.252 26 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.252 26 G C -0.213 174.775 174.900 0.147 0.000 0.994 26 G CA 1.045 46.158 45.100 0.022 0.000 0.698 26 G HN 1.508 nan 8.290 nan 0.000 0.521 27 F N -2.389 117.544 119.950 -0.028 0.000 2.662 27 F HA 0.758 5.281 4.527 -0.007 0.000 0.312 27 F C -0.042 175.822 175.800 0.105 0.000 1.113 27 F CA -1.156 56.850 58.000 0.010 0.000 0.951 27 F CB 0.516 39.446 39.000 -0.116 0.000 1.344 27 F HN 0.006 nan 8.300 nan 0.000 0.462 28 T N 3.152 117.877 114.554 0.286 0.000 2.751 28 T HA 0.070 4.416 4.350 -0.008 0.000 0.290 28 T C 0.553 175.444 174.700 0.319 0.000 0.919 28 T CA 0.098 62.326 62.100 0.213 0.000 1.136 28 T CB -0.093 68.917 68.868 0.236 0.000 0.875 28 T HN 0.603 nan 8.240 nan 0.000 0.532 29 F N 3.785 123.651 119.950 -0.140 0.000 2.113 29 F HA -0.123 4.399 4.527 -0.008 0.000 0.297 29 F C 2.523 178.429 175.800 0.178 0.000 1.103 29 F CA 1.788 59.715 58.000 -0.122 0.000 1.248 29 F CB -0.479 38.339 39.000 -0.303 0.000 0.999 29 F HN 0.591 nan 8.300 nan 0.000 0.475 30 S N -0.899 114.867 115.700 0.110 0.000 2.500 30 S HA -0.178 4.288 4.470 -0.008 0.000 0.239 30 S C 1.372 175.979 174.600 0.011 0.000 0.989 30 S CA 1.377 59.583 58.200 0.010 0.000 0.951 30 S CB -0.656 62.581 63.200 0.061 0.000 0.759 30 S HN 0.421 nan 8.310 nan 0.000 0.523 31 D N 0.008 120.472 120.400 0.105 0.000 2.349 31 D HA 0.223 4.859 4.640 -0.008 0.000 0.215 31 D C -0.603 175.662 176.300 -0.059 0.000 1.016 31 D CA 0.432 54.428 54.000 -0.007 0.000 0.870 31 D CB 0.073 40.821 40.800 -0.086 0.000 0.917 31 D HN 0.531 nan 8.370 nan 0.000 0.524 32 Y N -0.565 119.806 120.300 0.119 0.000 2.499 32 Y HA 0.535 5.080 4.550 -0.008 0.000 0.347 32 Y C 1.044 176.824 175.900 -0.200 0.000 0.987 32 Y CA -1.357 56.755 58.100 0.020 0.000 1.044 32 Y CB 1.781 40.199 38.460 -0.070 0.000 1.245 32 Y HN -0.248 nan 8.280 nan 0.000 0.461 33 G N 2.723 111.327 108.800 -0.327 0.000 2.569 33 G HA2 0.511 4.467 3.960 -0.008 0.000 0.249 33 G HA3 0.511 4.467 3.960 -0.008 0.000 0.249 33 G C -0.781 173.922 174.900 -0.328 0.000 1.216 33 G CA -0.337 44.496 45.100 -0.444 0.000 0.845 33 G HN 0.428 nan 8.290 nan 0.000 0.568 34 I N 0.019 120.350 120.570 -0.398 0.000 2.730 34 I HA 0.657 4.823 4.170 -0.008 0.000 0.298 34 I C 0.098 176.088 176.117 -0.211 0.000 1.089 34 I CA -1.057 60.078 61.300 -0.274 0.000 1.041 34 I CB 1.426 39.276 38.000 -0.249 0.000 1.235 34 I HN 0.639 nan 8.210 nan 0.000 0.423 35 A N 3.851 126.584 122.820 -0.145 0.000 2.423 35 A HA 0.810 5.125 4.320 -0.008 0.000 0.304 35 A C -2.112 175.345 177.584 -0.212 0.000 1.104 35 A CA -0.495 51.560 52.037 0.030 0.000 0.757 35 A CB 1.159 20.329 19.000 0.282 0.000 1.313 35 A HN 0.677 nan 8.150 nan 0.000 0.423 36 W N 0.829 122.146 121.300 0.028 0.000 2.478 36 W HA 0.584 5.239 4.660 -0.008 0.000 0.318 36 W C -0.596 175.909 176.519 -0.024 0.000 1.062 36 W CA -0.318 57.045 57.345 0.029 0.000 1.210 36 W CB 2.078 31.599 29.460 0.101 0.000 1.325 36 W HN 0.450 nan 8.180 nan 0.000 0.496 37 V N 4.244 124.324 119.914 0.276 0.000 2.709 37 V HA 0.598 4.714 4.120 -0.008 0.000 0.308 37 V C -0.228 176.044 176.094 0.296 0.000 1.062 37 V CA -1.307 61.141 62.300 0.246 0.000 0.901 37 V CB 1.855 33.794 31.823 0.194 0.000 1.003 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 3.104 123.670 120.500 0.109 0.000 2.854 38 R HA 0.844 5.180 4.340 -0.008 0.000 0.271 38 R C -1.032 175.292 176.300 0.041 0.000 0.996 38 R CA -0.910 55.102 56.100 -0.148 0.000 0.961 38 R CB 2.269 32.115 30.300 -0.758 0.000 1.182 38 R HN 0.638 nan 8.270 nan 0.000 0.479 39 Q N 1.625 121.428 119.800 0.004 0.000 2.269 39 Q HA 0.472 4.807 4.340 -0.008 0.000 0.263 39 Q C -1.473 174.546 176.000 0.032 0.000 0.983 39 Q CA -0.605 55.256 55.803 0.096 0.000 0.777 39 Q CB 2.240 31.129 28.738 0.251 0.000 1.273 39 Q HN 0.861 nan 8.270 nan 0.000 0.440 40 A N 4.650 127.494 122.820 0.039 0.000 2.371 40 A HA 0.542 4.857 4.320 -0.008 0.000 0.257 40 A C -2.336 175.289 177.584 0.068 0.000 1.089 40 A CA -1.220 50.847 52.037 0.050 0.000 0.794 40 A CB -0.065 18.968 19.000 0.054 0.000 1.029 40 A HN 0.574 nan 8.150 nan 0.000 0.488 41 P HA 0.256 nan 4.420 nan 0.000 0.265 41 P C 0.850 178.201 177.300 0.084 0.000 1.222 41 P CA 1.790 64.941 63.100 0.085 0.000 0.767 41 P CB 0.434 32.197 31.700 0.105 0.000 0.801 42 G N 1.729 110.576 108.800 0.078 0.000 2.143 42 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.249 42 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.249 42 G C 0.225 175.162 174.900 0.061 0.000 0.981 42 G CA 0.213 45.355 45.100 0.069 0.000 0.665 42 G HN 0.512 nan 8.290 nan 0.000 0.528 43 K N -0.599 119.840 120.400 0.065 0.000 2.312 43 K HA 0.743 5.058 4.320 -0.008 0.000 0.236 43 K C 1.191 177.829 176.600 0.063 0.000 1.079 43 K CA 0.122 56.444 56.287 0.060 0.000 0.900 43 K CB 0.844 33.380 32.500 0.060 0.000 1.297 43 K HN 0.357 nan 8.250 nan 0.000 0.498 44 G N -0.083 108.754 108.800 0.062 0.000 2.525 44 G HA2 0.413 4.369 3.960 -0.008 0.000 0.287 44 G HA3 0.413 4.369 3.960 -0.008 0.000 0.287 44 G C -0.860 174.096 174.900 0.095 0.000 1.350 44 G CA -0.673 44.467 45.100 0.066 0.000 1.039 44 G HN 0.330 nan 8.290 nan 0.000 0.513 45 L N 0.016 121.304 121.223 0.108 0.000 2.292 45 L HA 0.445 4.780 4.340 -0.008 0.000 0.284 45 L C 0.158 177.135 176.870 0.179 0.000 1.065 45 L CA -0.262 54.681 54.840 0.171 0.000 0.806 45 L CB 1.540 43.713 42.059 0.190 0.000 1.175 45 L HN 0.542 nan 8.230 nan 0.000 0.431 46 E N 3.030 123.346 120.200 0.194 0.000 2.244 46 E HA 0.124 4.469 4.350 -0.008 0.000 0.260 46 E C -1.492 175.246 176.600 0.229 0.000 0.884 46 E CA -0.788 55.722 56.400 0.183 0.000 0.777 46 E CB 1.290 31.051 29.700 0.103 0.000 1.197 46 E HN 0.498 nan 8.360 nan 0.000 0.416 47 W N 5.677 127.042 121.300 0.107 0.000 2.190 47 W HA 0.203 4.859 4.660 -0.007 0.000 0.330 47 W C -0.419 176.181 176.519 0.136 0.000 1.299 47 W CA 0.010 57.425 57.345 0.116 0.000 1.215 47 W CB 0.985 30.494 29.460 0.082 0.000 1.147 47 W HN 0.367 nan 8.180 nan 0.000 0.563 48 V N 4.241 123.649 119.914 -0.844 0.000 2.854 48 V HA 0.500 4.616 4.120 -0.008 0.000 0.236 48 V C 0.579 176.057 176.094 -1.026 0.000 1.157 48 V CA 0.763 62.680 62.300 -0.638 0.000 1.187 48 V CB -0.378 31.427 31.823 -0.030 0.000 0.949 48 V HN 0.727 nan 8.190 nan 0.000 0.488 49 A N -0.354 121.923 122.820 -0.904 0.000 2.604 49 A HA 0.759 5.075 4.320 -0.008 0.000 0.295 49 A C -2.029 175.686 177.584 0.218 0.000 1.067 49 A CA -0.295 51.553 52.037 -0.315 0.000 0.683 49 A CB 1.906 20.939 19.000 0.056 0.000 1.281 49 A HN 0.224 nan 8.150 nan 0.000 0.407 50 F N 1.299 121.355 119.950 0.176 0.000 2.569 50 F HA 0.804 5.327 4.527 -0.006 0.000 0.312 50 F C -1.322 174.470 175.800 -0.014 0.000 1.109 50 F CA -0.821 57.315 58.000 0.227 0.000 0.919 50 F CB 1.407 40.700 39.000 0.488 0.000 1.211 50 F HN 0.651 nan 8.300 nan 0.000 0.446 51 I N 4.847 124.779 120.570 -1.064 0.000 2.545 51 I HA 0.489 4.655 4.170 -0.008 0.000 0.292 51 I C -0.577 174.821 176.117 -1.199 0.000 1.040 51 I CA -0.452 60.334 61.300 -0.856 0.000 1.068 51 I CB 2.018 39.809 38.000 -0.347 0.000 1.251 51 I HN 0.786 nan 8.210 nan 0.000 0.424 52 S N 4.060 119.366 115.700 -0.658 0.000 2.669 52 S HA 0.187 4.652 4.470 -0.008 0.000 0.270 52 S C 1.001 175.537 174.600 -0.107 0.000 1.225 52 S CA -0.164 57.907 58.200 -0.214 0.000 0.991 52 S CB 1.121 64.412 63.200 0.152 0.000 0.987 52 S HN 0.749 nan 8.310 nan 0.000 0.552 53 D N 1.124 121.608 120.400 0.141 0.000 2.191 53 D HA -0.245 4.391 4.640 -0.008 0.000 0.190 53 D C 1.294 177.511 176.300 -0.138 0.000 1.007 53 D CA 1.652 55.665 54.000 0.021 0.000 0.865 53 D CB -0.479 40.392 40.800 0.118 0.000 0.929 53 D HN 0.565 nan 8.370 nan 0.000 0.447 54 L N -0.638 120.432 121.223 -0.257 0.000 2.857 54 L HA 0.455 4.790 4.340 -0.008 0.000 0.249 54 L C 1.020 177.759 176.870 -0.218 0.000 1.172 54 L CA 0.102 54.739 54.840 -0.339 0.000 0.980 54 L CB 0.292 41.944 42.059 -0.678 0.000 1.299 54 L HN 0.147 nan 8.230 nan 0.000 0.535 55 A N -0.982 121.761 122.820 -0.130 0.000 2.860 55 A HA -0.283 4.033 4.320 -0.008 0.000 0.267 55 A C 0.998 178.668 177.584 0.143 0.000 1.421 55 A CA 1.298 53.325 52.037 -0.016 0.000 0.831 55 A CB -2.611 16.406 19.000 0.028 0.000 1.041 55 A HN 0.604 nan 8.150 nan 0.000 0.623 56 Y N -0.305 119.993 120.300 -0.003 0.000 2.314 56 Y HA -0.037 4.507 4.550 -0.009 0.000 0.293 56 Y C 1.264 177.164 175.900 -0.000 0.000 1.129 56 Y CA 1.069 59.174 58.100 0.009 0.000 1.201 56 Y CB 0.287 38.757 38.460 0.017 0.000 0.999 56 Y HN 0.494 nan 8.280 nan 0.000 0.541 57 T N 2.076 116.710 114.554 0.133 0.000 2.812 57 T HA 0.541 4.886 4.350 -0.008 0.000 0.282 57 T C -0.596 174.001 174.700 -0.173 0.000 0.990 57 T CA -0.413 61.686 62.100 -0.001 0.000 0.960 57 T CB 1.701 70.601 68.868 0.054 0.000 0.948 57 T HN -0.045 nan 8.240 nan 0.000 0.438 58 I N 3.173 123.604 120.570 -0.231 0.000 2.582 58 I HA 0.470 4.635 4.170 -0.008 0.000 0.292 58 I C -1.252 174.724 176.117 -0.235 0.000 1.066 58 I CA -1.101 60.043 61.300 -0.260 0.000 1.053 58 I CB 2.116 40.038 38.000 -0.131 0.000 1.241 58 I HN 0.647 nan 8.210 nan 0.000 0.421 59 Y N 4.368 124.749 120.300 0.134 0.000 2.485 59 Y HA 0.610 5.156 4.550 -0.007 0.000 0.345 59 Y C -1.035 174.814 175.900 -0.084 0.000 0.998 59 Y CA -1.004 57.228 58.100 0.219 0.000 1.059 59 Y CB 2.113 40.877 38.460 0.507 0.000 1.234 59 Y HN 0.314 nan 8.280 nan 0.000 0.461 60 Y N 0.465 121.020 120.300 0.425 0.000 2.477 60 Y HA 0.650 5.195 4.550 -0.008 0.000 0.347 60 Y C 0.053 175.997 175.900 0.074 0.000 0.981 60 Y CA -1.518 56.638 58.100 0.093 0.000 1.033 60 Y CB 1.762 40.263 38.460 0.067 0.000 1.245 60 Y HN 0.720 nan 8.280 nan 0.000 0.455 61 A N 1.371 124.154 122.820 -0.062 0.000 2.462 61 A HA 0.111 4.427 4.320 -0.008 0.000 0.243 61 A C 0.745 178.369 177.584 0.067 0.000 1.076 61 A CA -0.162 51.913 52.037 0.065 0.000 0.773 61 A CB 0.119 19.071 19.000 -0.080 0.000 1.010 61 A HN 0.899 nan 8.150 nan 0.000 0.493 62 D N 0.811 121.269 120.400 0.097 0.000 2.221 62 D HA -0.107 4.529 4.640 -0.008 0.000 0.204 62 D C 1.816 178.103 176.300 -0.022 0.000 0.982 62 D CA 2.103 56.132 54.000 0.049 0.000 0.857 62 D CB -0.057 40.779 40.800 0.059 0.000 0.934 62 D HN 0.627 nan 8.370 nan 0.000 0.475 63 T N -1.143 113.383 114.554 -0.046 0.000 3.113 63 T HA -0.000 4.345 4.350 -0.008 0.000 0.263 63 T C 1.320 175.890 174.700 -0.217 0.000 1.143 63 T CA 0.519 62.564 62.100 -0.093 0.000 1.090 63 T CB 0.105 68.936 68.868 -0.062 0.000 0.922 63 T HN -0.069 nan 8.240 nan 0.000 0.521 64 V N -0.337 119.401 119.914 -0.293 0.000 3.380 64 V HA 0.251 4.367 4.120 -0.008 0.000 0.277 64 V C 0.884 176.728 176.094 -0.418 0.000 1.590 64 V CA 0.007 61.941 62.300 -0.610 0.000 1.019 64 V CB 0.919 32.245 31.823 -0.828 0.000 0.828 64 V HN 0.372 nan 8.190 nan 0.000 0.427 65 T N 0.030 114.455 114.554 -0.214 0.000 2.930 65 T HA 0.415 4.760 4.350 -0.008 0.000 0.306 65 T C 1.337 175.932 174.700 -0.175 0.000 1.045 65 T CA 1.613 63.597 62.100 -0.194 0.000 1.134 65 T CB 0.726 69.572 68.868 -0.037 0.000 0.961 65 T HN 1.026 nan 8.240 nan 0.000 0.545 66 G N 4.526 113.199 108.800 -0.213 0.000 2.268 66 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.240 66 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.240 66 G C 1.120 175.969 174.900 -0.085 0.000 1.010 66 G CA 0.657 45.683 45.100 -0.123 0.000 0.618 66 G HN 0.703 nan 8.290 nan 0.000 0.516 67 R N -1.185 119.277 120.500 -0.063 0.000 2.164 67 R HA 0.388 4.723 4.340 -0.008 0.000 0.198 67 R C 0.346 176.790 176.300 0.241 0.000 1.028 67 R CA 0.240 56.391 56.100 0.086 0.000 1.083 67 R CB 0.238 30.625 30.300 0.144 0.000 1.026 67 R HN 0.254 nan 8.270 nan 0.000 0.514 68 F N 1.234 121.071 119.950 -0.188 0.000 2.397 68 F HA 0.372 4.894 4.527 -0.007 0.000 0.331 68 F C 0.351 176.031 175.800 -0.200 0.000 1.090 68 F CA -0.827 57.082 58.000 -0.151 0.000 1.065 68 F CB 1.699 40.657 39.000 -0.070 0.000 1.184 68 F HN -0.264 nan 8.300 nan 0.000 0.499 69 T N 4.187 118.814 114.554 0.122 0.000 2.848 69 T HA 0.506 4.852 4.350 -0.008 0.000 0.285 69 T C -0.695 174.185 174.700 0.300 0.000 0.995 69 T CA -0.441 61.782 62.100 0.206 0.000 0.970 69 T CB 1.652 70.579 68.868 0.098 0.000 0.976 69 T HN 0.486 nan 8.240 nan 0.000 0.441 70 I N 3.582 124.420 120.570 0.447 0.000 2.359 70 I HA 0.643 4.808 4.170 -0.008 0.000 0.294 70 I C -0.145 176.117 176.117 0.241 0.000 0.987 70 I CA 0.018 61.503 61.300 0.309 0.000 1.225 70 I CB 0.712 38.857 38.000 0.241 0.000 1.366 70 I HN 0.815 nan 8.210 nan 0.000 0.466 71 S N 6.663 122.522 115.700 0.266 0.000 2.638 71 S HA 0.812 5.277 4.470 -0.008 0.000 0.274 71 S C -0.886 173.881 174.600 0.278 0.000 1.157 71 S CA -1.056 57.290 58.200 0.243 0.000 0.826 71 S CB 2.099 65.440 63.200 0.235 0.000 1.139 71 S HN 0.840 nan 8.310 nan 0.000 0.474 72 R N -0.424 120.217 120.500 0.234 0.000 2.774 72 R HA 0.787 5.122 4.340 -0.008 0.000 0.272 72 R C -2.170 174.278 176.300 0.247 0.000 1.000 72 R CA -0.718 55.516 56.100 0.224 0.000 0.906 72 R CB 1.381 31.798 30.300 0.194 0.000 1.227 72 R HN 0.521 nan 8.270 nan 0.000 0.468 73 D N 0.812 121.349 120.400 0.228 0.000 2.389 73 D HA 0.251 4.887 4.640 -0.008 0.000 0.256 73 D C -0.390 176.006 176.300 0.159 0.000 1.239 73 D CA -0.556 53.556 54.000 0.188 0.000 0.925 73 D CB 1.061 41.984 40.800 0.206 0.000 1.145 73 D HN 0.568 nan 8.370 nan 0.000 0.542 74 N N 0.738 119.574 118.700 0.226 0.000 2.289 74 N HA -0.158 4.577 4.740 -0.008 0.000 0.184 74 N C 1.752 177.334 175.510 0.119 0.000 1.016 74 N CA 0.974 54.191 53.050 0.279 0.000 0.872 74 N CB 0.063 38.672 38.487 0.203 0.000 0.973 74 N HN 0.489 nan 8.380 nan 0.000 0.433 75 S N -0.050 115.689 115.700 0.065 0.000 2.428 75 S HA 0.052 4.517 4.470 -0.008 0.000 0.230 75 S C 1.526 176.110 174.600 -0.025 0.000 1.014 75 S CA 0.656 58.869 58.200 0.022 0.000 0.957 75 S CB 0.084 63.302 63.200 0.029 0.000 0.784 75 S HN 0.168 nan 8.310 nan 0.000 0.499 76 K N 0.402 120.771 120.400 -0.052 0.000 2.353 76 K HA 0.227 4.543 4.320 -0.008 0.000 0.195 76 K C -0.414 176.025 176.600 -0.269 0.000 1.031 76 K CA 0.037 56.258 56.287 -0.110 0.000 1.079 76 K CB 0.131 32.602 32.500 -0.048 0.000 0.857 76 K HN 0.227 nan 8.250 nan 0.000 0.535 77 N N 1.798 120.245 118.700 -0.421 0.000 2.727 77 N HA -0.125 4.610 4.740 -0.008 0.000 0.251 77 N C -1.415 173.364 175.510 -1.218 0.000 1.040 77 N CA 1.214 53.633 53.050 -1.052 0.000 0.712 77 N CB -1.440 36.597 38.487 -0.750 0.000 0.912 77 N HN 0.111 nan 8.380 nan 0.000 0.545 78 T N -0.029 113.991 114.554 -0.891 0.000 2.912 78 T HA 0.650 4.996 4.350 -0.008 0.000 0.299 78 T C -0.329 174.073 174.700 -0.498 0.000 1.052 78 T CA -0.651 61.067 62.100 -0.635 0.000 0.996 78 T CB 2.498 71.077 68.868 -0.483 0.000 1.070 78 T HN 0.188 nan 8.240 nan 0.000 0.465 79 L N 2.660 123.613 121.223 -0.449 0.000 2.342 79 L HA 0.784 5.119 4.340 -0.008 0.000 0.271 79 L C -1.870 174.779 176.870 -0.368 0.000 1.008 79 L CA -0.575 54.139 54.840 -0.210 0.000 0.818 79 L CB 1.198 43.271 42.059 0.023 0.000 1.296 79 L HN 0.657 nan 8.230 nan 0.000 0.427 80 Y N 4.064 124.546 120.300 0.303 0.000 2.536 80 Y HA 0.715 5.263 4.550 -0.003 0.000 0.347 80 Y C -0.967 175.061 175.900 0.214 0.000 1.000 80 Y CA -0.942 57.297 58.100 0.233 0.000 1.051 80 Y CB 1.902 40.416 38.460 0.090 0.000 1.259 80 Y HN 0.459 nan 8.280 nan 0.000 0.468 81 L N 2.661 123.907 121.223 0.039 0.000 2.406 81 L HA 0.484 4.819 4.340 -0.008 0.000 0.270 81 L C -0.975 175.692 176.870 -0.339 0.000 0.982 81 L CA -0.709 53.943 54.840 -0.313 0.000 0.843 81 L CB 1.502 42.914 42.059 -1.079 0.000 1.225 81 L HN 0.684 nan 8.230 nan 0.000 0.412 82 Q N 4.704 124.374 119.800 -0.217 0.000 2.279 82 Q HA 0.602 4.938 4.340 -0.008 0.000 0.256 82 Q C -1.363 174.376 176.000 -0.434 0.000 0.937 82 Q CA 0.484 56.133 55.803 -0.257 0.000 0.933 82 Q CB 1.085 29.746 28.738 -0.129 0.000 1.189 82 Q HN 0.670 nan 8.270 nan 0.000 0.417 83 M N 4.279 123.551 119.600 -0.548 0.000 2.085 83 M HA 0.454 4.930 4.480 -0.008 0.000 0.309 83 M C -1.077 175.023 176.300 -0.334 0.000 0.947 83 M CA -0.676 54.144 55.300 -0.800 0.000 0.918 83 M CB 1.496 33.400 32.600 -1.160 0.000 1.504 83 M HN 0.512 nan 8.290 nan 0.000 0.420 84 N N 0.598 119.234 118.700 -0.107 0.000 2.443 84 N HA 0.356 5.091 4.740 -0.008 0.000 0.293 84 N C -0.054 175.488 175.510 0.054 0.000 1.159 84 N CA -0.393 52.643 53.050 -0.024 0.000 0.904 84 N CB 1.802 40.284 38.487 -0.008 0.000 1.214 84 N HN 0.686 nan 8.380 nan 0.000 0.513 85 S N -0.033 115.681 115.700 0.024 0.000 3.628 85 S HA -0.175 4.290 4.470 -0.008 0.000 0.373 85 S C -0.157 174.484 174.600 0.069 0.000 0.968 85 S CA -0.046 58.176 58.200 0.038 0.000 1.215 85 S CB -1.492 61.729 63.200 0.036 0.000 0.912 85 S HN 0.405 nan 8.310 nan 0.000 0.495 86 L N 1.457 122.716 121.223 0.059 0.000 2.456 86 L HA 0.342 4.678 4.340 -0.008 0.000 0.272 86 L C 1.058 177.975 176.870 0.078 0.000 1.189 86 L CA 0.383 55.276 54.840 0.089 0.000 0.846 86 L CB 0.430 42.510 42.059 0.036 0.000 1.111 86 L HN 0.370 nan 8.230 nan 0.000 0.475 87 R N 1.407 121.967 120.500 0.099 0.000 2.854 87 R HA 0.497 4.832 4.340 -0.008 0.000 0.271 87 R C 0.802 177.155 176.300 0.089 0.000 0.996 87 R CA -0.322 55.824 56.100 0.077 0.000 0.961 87 R CB 1.332 31.670 30.300 0.063 0.000 1.182 87 R HN 0.689 nan 8.270 nan 0.000 0.479 88 A N 1.293 124.159 122.820 0.076 0.000 1.971 88 A HA -0.270 4.045 4.320 -0.008 0.000 0.222 88 A C 1.514 179.154 177.584 0.092 0.000 1.182 88 A CA 2.025 54.112 52.037 0.084 0.000 0.649 88 A CB -0.510 18.532 19.000 0.069 0.000 0.818 88 A HN 0.843 nan 8.150 nan 0.000 0.458 89 E N 0.256 120.505 120.200 0.081 0.000 2.265 89 E HA -0.132 4.214 4.350 -0.008 0.000 0.196 89 E C 0.987 177.652 176.600 0.108 0.000 0.996 89 E CA 1.184 57.630 56.400 0.077 0.000 0.832 89 E CB -0.115 29.617 29.700 0.053 0.000 0.756 89 E HN 0.605 nan 8.360 nan 0.000 0.491 90 D N 0.001 120.493 120.400 0.154 0.000 2.349 90 D HA -0.016 4.620 4.640 -0.008 0.000 0.215 90 D C -0.046 176.435 176.300 0.301 0.000 1.016 90 D CA 0.413 54.573 54.000 0.267 0.000 0.870 90 D CB 0.065 41.068 40.800 0.338 0.000 0.917 90 D HN 0.031 nan 8.370 nan 0.000 0.524 91 T N 1.576 116.249 114.554 0.197 0.000 2.817 91 T HA 0.420 4.766 4.350 -0.008 0.000 0.295 91 T C 0.178 174.974 174.700 0.159 0.000 0.958 91 T CA 0.050 62.260 62.100 0.183 0.000 1.157 91 T CB 0.731 69.684 68.868 0.141 0.000 0.898 91 T HN 0.139 nan 8.240 nan 0.000 0.536 92 A N 3.191 126.126 122.820 0.192 0.000 2.569 92 A HA 0.549 4.864 4.320 -0.008 0.000 0.292 92 A C -0.823 176.812 177.584 0.085 0.000 1.032 92 A CA -0.823 51.245 52.037 0.051 0.000 0.669 92 A CB 0.750 19.640 19.000 -0.184 0.000 1.290 92 A HN 0.552 nan 8.150 nan 0.000 0.422 93 V N 1.578 121.470 119.914 -0.037 0.000 2.555 93 V HA 0.275 4.391 4.120 -0.008 0.000 0.286 93 V C -0.853 175.089 176.094 -0.254 0.000 1.044 93 V CA 0.502 62.732 62.300 -0.117 0.000 1.026 93 V CB 0.231 31.912 31.823 -0.238 0.000 0.981 93 V HN 0.645 nan 8.190 nan 0.000 0.480 94 Y N 4.786 124.981 120.300 -0.174 0.000 2.331 94 Y HA 0.532 5.079 4.550 -0.006 0.000 0.338 94 Y C -0.218 175.729 175.900 0.078 0.000 0.976 94 Y CA -0.563 57.548 58.100 0.018 0.000 1.137 94 Y CB 1.031 39.515 38.460 0.041 0.000 1.172 94 Y HN 0.521 nan 8.280 nan 0.000 0.478 95 Y N 1.689 122.270 120.300 0.468 0.000 2.361 95 Y HA 0.455 5.001 4.550 -0.007 0.000 0.332 95 Y C 0.038 175.990 175.900 0.087 0.000 1.101 95 Y CA -1.215 57.082 58.100 0.329 0.000 1.137 95 Y CB 1.413 40.106 38.460 0.387 0.000 1.207 95 Y HN 0.593 nan 8.280 nan 0.000 0.463 96 c N 3.429 121.997 118.600 -0.054 0.000 2.303 96 c HA 0.934 5.500 4.570 -0.008 0.000 0.326 96 c C -0.343 173.536 174.090 -0.352 0.000 1.285 96 c CA -0.374 55.601 56.329 -0.590 0.000 1.675 96 c CB -1.349 40.636 42.510 -0.875 0.000 2.289 96 c HN 0.876 nan 8.230 nan 0.000 0.512 97 A N 6.010 128.527 122.820 -0.504 0.000 2.359 97 A HA 0.794 5.109 4.320 -0.008 0.000 0.303 97 A C -0.407 176.936 177.584 -0.403 0.000 1.066 97 A CA -0.743 50.936 52.037 -0.596 0.000 0.730 97 A CB 0.884 19.074 19.000 -1.350 0.000 1.211 97 A HN 1.083 nan 8.150 nan 0.000 0.439 98 R N 1.193 121.512 120.500 -0.301 0.000 2.490 98 R HA 0.515 4.850 4.340 -0.008 0.000 0.280 98 R C -0.726 175.411 176.300 -0.272 0.000 1.077 98 R CA -0.001 55.916 56.100 -0.306 0.000 1.065 98 R CB 0.522 30.506 30.300 -0.526 0.000 1.003 98 R HN 0.535 nan 8.270 nan 0.000 0.470 99 D N 0.802 121.060 120.400 -0.236 0.000 2.217 99 D HA 0.209 4.845 4.640 -0.008 0.000 0.243 99 D C -0.093 176.053 176.300 -0.256 0.000 1.054 99 D CA -0.703 53.152 54.000 -0.242 0.000 0.838 99 D CB 1.200 41.868 40.800 -0.220 0.000 1.162 99 D HN 0.557 nan 8.370 nan 0.000 0.472 100 N N 3.032 121.635 118.700 -0.161 0.000 2.457 100 N HA -0.021 4.715 4.740 -0.008 0.000 0.180 100 N C 0.159 175.677 175.510 0.013 0.000 1.050 100 N CA 0.307 53.360 53.050 0.004 0.000 0.906 100 N CB -0.156 38.352 38.487 0.036 0.000 0.968 100 N HN 0.701 nan 8.380 nan 0.000 0.445 101 W N -1.290 120.045 121.300 0.057 0.000 1.446 101 W HA -0.273 4.382 4.660 -0.008 0.000 0.238 101 W C 0.892 177.399 176.519 -0.020 0.000 0.976 101 W CA 0.664 58.013 57.345 0.007 0.000 0.404 101 W CB -1.292 28.157 29.460 -0.018 0.000 1.980 101 W HN 0.083 nan 8.180 nan 0.000 1.274 102 D N -0.823 119.641 120.400 0.106 0.000 2.725 102 D HA 0.481 5.117 4.640 -0.008 0.000 0.269 102 D C 1.088 177.368 176.300 -0.033 0.000 1.018 102 D CA 1.529 55.551 54.000 0.036 0.000 0.956 102 D CB -0.244 40.577 40.800 0.034 0.000 1.141 102 D HN 0.084 nan 8.370 nan 0.000 0.478 103 A N -0.129 122.660 122.820 -0.053 0.000 2.587 103 A HA 0.610 4.926 4.320 -0.008 0.000 0.293 103 A C -1.092 176.439 177.584 -0.089 0.000 1.087 103 A CA -0.621 51.375 52.037 -0.069 0.000 0.692 103 A CB 1.142 20.116 19.000 -0.044 0.000 1.291 103 A HN -0.008 nan 8.150 nan 0.000 0.407 104 M N 2.544 122.103 119.600 -0.069 0.000 2.341 104 M HA 0.127 4.602 4.480 -0.008 0.000 0.336 104 M C 0.250 176.570 176.300 0.033 0.000 1.489 104 M CA -0.119 55.126 55.300 -0.091 0.000 1.278 104 M CB 0.179 32.678 32.600 -0.169 0.000 1.657 104 M HN 0.842 nan 8.290 nan 0.000 0.455 105 D N 1.968 122.315 120.400 -0.088 0.000 2.323 105 D HA -0.053 4.583 4.640 -0.008 0.000 0.218 105 D C -0.324 175.740 176.300 -0.393 0.000 0.973 105 D CA 1.009 54.876 54.000 -0.223 0.000 0.890 105 D CB 0.137 40.757 40.800 -0.301 0.000 1.011 105 D HN 0.361 nan 8.370 nan 0.000 0.499 106 Y N -0.714 119.603 120.300 0.028 0.000 2.376 106 Y HA 0.460 5.005 4.550 -0.008 0.000 0.340 106 Y C -0.825 175.175 175.900 0.166 0.000 0.965 106 Y CA -1.157 56.990 58.100 0.078 0.000 1.078 106 Y CB 1.396 39.791 38.460 -0.107 0.000 1.193 106 Y HN -0.180 nan 8.280 nan 0.000 0.452 107 W N 1.277 122.591 121.300 0.023 0.000 2.761 107 W HA 0.714 5.370 4.660 -0.007 0.000 0.340 107 W C 0.402 176.955 176.519 0.057 0.000 1.072 107 W CA -1.594 55.749 57.345 -0.004 0.000 1.215 107 W CB 1.189 30.580 29.460 -0.115 0.000 1.420 107 W HN 0.679 nan 8.180 nan 0.000 0.519 108 G N 1.231 110.227 108.800 0.326 0.000 2.588 108 G HA2 0.238 4.193 3.960 -0.008 0.000 0.278 108 G HA3 0.238 4.193 3.960 -0.008 0.000 0.278 108 G C 0.694 175.824 174.900 0.382 0.000 1.307 108 G CA -0.277 44.988 45.100 0.276 0.000 1.016 108 G HN 0.483 nan 8.290 nan 0.000 0.503 109 Q N -0.528 119.446 119.800 0.291 0.000 2.389 109 Q HA 0.254 4.589 4.340 -0.008 0.000 0.204 109 Q C 0.870 177.074 176.000 0.340 0.000 0.944 109 Q CA 1.073 57.054 55.803 0.297 0.000 0.908 109 Q CB -0.336 28.502 28.738 0.166 0.000 1.002 109 Q HN 1.872 nan 8.270 nan 0.000 0.493 110 G N 0.045 108.998 108.800 0.254 0.000 2.629 110 G HA2 -0.107 3.849 3.960 -0.008 0.000 0.686 110 G HA3 -0.107 3.849 3.960 -0.008 0.000 0.686 110 G C -1.242 173.681 174.900 0.038 0.000 1.232 110 G CA -0.235 44.867 45.100 0.004 0.000 0.803 110 G HN 0.316 nan 8.290 nan 0.000 0.638 111 T N 0.116 114.701 114.554 0.051 0.000 2.861 111 T HA 0.595 4.941 4.350 -0.008 0.000 0.287 111 T C -0.359 174.368 174.700 0.046 0.000 1.003 111 T CA -0.416 61.713 62.100 0.048 0.000 0.977 111 T CB 1.204 70.110 68.868 0.062 0.000 0.996 111 T HN 1.495 nan 8.240 nan 0.000 0.448 112 L N 6.525 127.756 121.223 0.013 0.000 2.276 112 L HA 0.683 5.018 4.340 -0.008 0.000 0.286 112 L C -0.929 175.949 176.870 0.013 0.000 1.061 112 L CA -0.109 54.747 54.840 0.027 0.000 0.807 112 L CB 0.901 42.954 42.059 -0.011 0.000 1.177 112 L HN 0.432 nan 8.230 nan 0.000 0.429 113 V N 4.519 124.478 119.914 0.074 0.000 2.370 113 V HA 0.481 4.596 4.120 -0.008 0.000 0.283 113 V C -0.028 176.101 176.094 0.059 0.000 1.023 113 V CA -0.407 61.898 62.300 0.009 0.000 0.857 113 V CB 1.510 33.280 31.823 -0.088 0.000 0.985 113 V HN 0.865 nan 8.190 nan 0.000 0.443 114 T N 4.567 119.131 114.554 0.017 0.000 2.791 114 T HA 0.442 4.788 4.350 -0.008 0.000 0.288 114 T C -0.284 174.457 174.700 0.069 0.000 0.999 114 T CA -0.383 61.746 62.100 0.048 0.000 0.952 114 T CB 1.395 70.254 68.868 -0.015 0.000 0.938 114 T HN 0.306 nan 8.240 nan 0.000 0.444 115 V N 4.082 124.056 119.914 0.101 0.000 2.304 115 V HA 0.700 4.816 4.120 -0.008 0.000 0.269 115 V C 0.245 176.414 176.094 0.125 0.000 1.036 115 V CA -0.425 61.931 62.300 0.094 0.000 0.840 115 V CB 0.104 31.979 31.823 0.087 0.000 1.036 115 V HN 1.032 nan 8.190 nan 0.000 0.466 116 S N 2.697 118.483 115.700 0.143 0.000 2.615 116 S HA 0.414 4.879 4.470 -0.008 0.000 0.269 116 S C 0.454 175.126 174.600 0.119 0.000 1.161 116 S CA 0.104 58.392 58.200 0.146 0.000 0.817 116 S CB 1.915 65.247 63.200 0.221 0.000 1.131 116 S HN 0.812 nan 8.310 nan 0.000 0.467 117 S N 0.536 116.277 115.700 0.068 0.000 2.556 117 S HA 0.534 4.999 4.470 -0.008 0.000 0.216 117 S C 0.829 175.441 174.600 0.020 0.000 0.970 117 S CA 0.079 58.304 58.200 0.042 0.000 0.912 117 S CB -0.433 62.777 63.200 0.017 0.000 0.790 117 S HN 1.341 nan 8.310 nan 0.000 0.504 118 A N 1.758 124.574 122.820 -0.007 0.000 2.407 118 A HA 0.617 4.932 4.320 -0.008 0.000 0.248 118 A C 0.496 178.099 177.584 0.031 0.000 1.082 118 A CA -0.410 51.544 52.037 -0.138 0.000 0.785 118 A CB 0.181 18.828 19.000 -0.589 0.000 1.020 118 A HN 0.392 nan 8.150 nan 0.000 0.489 119 S N 0.741 116.446 115.700 0.009 0.000 2.580 119 S HA 0.289 4.754 4.470 -0.008 0.000 0.274 119 S C 0.490 175.252 174.600 0.271 0.000 1.329 119 S CA -0.274 57.995 58.200 0.115 0.000 1.036 119 S CB 0.606 63.843 63.200 0.061 0.000 0.919 119 S HN 0.738 nan 8.310 nan 0.000 0.515 120 T N 3.609 118.319 114.554 0.259 0.000 2.867 120 T HA 0.180 4.526 4.350 -0.008 0.000 0.297 120 T C 0.114 174.963 174.700 0.248 0.000 0.989 120 T CA 0.307 62.577 62.100 0.284 0.000 1.159 120 T CB -0.040 68.930 68.868 0.169 0.000 0.928 120 T HN 0.479 nan 8.240 nan 0.000 0.538 121 K N 2.038 122.627 120.400 0.315 0.000 2.482 121 K HA 0.566 4.881 4.320 -0.008 0.000 0.251 121 K C -0.036 176.707 176.600 0.238 0.000 0.936 121 K CA -0.757 55.666 56.287 0.227 0.000 0.791 121 K CB 1.587 34.192 32.500 0.175 0.000 1.213 121 K HN 0.711 nan 8.250 nan 0.000 0.428 122 G N 3.831 112.734 108.800 0.172 0.000 2.444 122 G HA2 0.376 4.332 3.960 -0.008 0.000 0.268 122 G HA3 0.376 4.332 3.960 -0.008 0.000 0.268 122 G C -2.455 172.459 174.900 0.023 0.000 1.203 122 G CA -1.161 44.014 45.100 0.126 0.000 0.835 122 G HN 0.431 nan 8.290 nan 0.000 0.543 123 P HA 0.225 nan 4.420 nan 0.000 0.274 123 P C -0.253 176.969 177.300 -0.131 0.000 1.237 123 P CA -0.362 62.698 63.100 -0.067 0.000 0.793 123 P CB 1.307 32.917 31.700 -0.151 0.000 0.977 124 S N 0.167 115.745 115.700 -0.204 0.000 2.554 124 S HA 0.367 4.832 4.470 -0.008 0.000 0.278 124 S C -0.092 174.076 174.600 -0.721 0.000 1.242 124 S CA -0.565 57.350 58.200 -0.475 0.000 1.051 124 S CB 0.604 63.475 63.200 -0.548 0.000 0.986 124 S HN 0.194 nan 8.310 nan 0.000 0.502 125 V N 4.662 124.140 119.914 -0.727 0.000 2.378 125 V HA 0.510 4.625 4.120 -0.008 0.000 0.288 125 V C -1.161 174.649 176.094 -0.474 0.000 1.016 125 V CA -0.537 61.462 62.300 -0.502 0.000 0.840 125 V CB 0.288 31.962 31.823 -0.248 0.000 0.994 125 V HN 0.691 nan 8.190 nan 0.000 0.431 126 F N 6.094 126.060 119.950 0.027 0.000 2.522 126 F HA 0.707 5.230 4.527 -0.007 0.000 0.324 126 F C -2.240 173.594 175.800 0.056 0.000 1.077 126 F CA -3.151 54.871 58.000 0.037 0.000 0.944 126 F CB 1.879 40.901 39.000 0.037 0.000 1.175 126 F HN 0.259 nan 8.300 nan 0.000 0.468 127 P HA 0.329 nan 4.420 nan 0.000 0.282 127 P C -1.050 176.358 177.300 0.180 0.000 1.249 127 P CA -0.313 62.910 63.100 0.204 0.000 0.806 127 P CB 1.291 33.094 31.700 0.171 0.000 0.984 128 L N 2.019 123.348 121.223 0.176 0.000 2.272 128 L HA 0.514 4.850 4.340 -0.008 0.000 0.284 128 L C 0.816 177.746 176.870 0.101 0.000 1.045 128 L CA -0.840 54.075 54.840 0.125 0.000 0.842 128 L CB 0.786 42.919 42.059 0.122 0.000 1.224 128 L HN 0.350 nan 8.230 nan 0.000 0.430 129 A N 5.245 128.111 122.820 0.077 0.000 2.401 129 A HA 0.608 4.923 4.320 -0.008 0.000 0.259 129 A C -2.194 175.412 177.584 0.037 0.000 1.103 129 A CA -1.223 50.852 52.037 0.064 0.000 0.789 129 A CB -0.222 18.812 19.000 0.057 0.000 1.035 129 A HN 0.429 nan 8.150 nan 0.000 0.491 130 P HA 0.170 nan 4.420 nan 0.000 0.264 130 P C -0.241 177.065 177.300 0.010 0.000 1.183 130 P CA 0.740 63.842 63.100 0.004 0.000 0.763 130 P CB 0.258 31.961 31.700 0.006 0.000 0.807 131 S N 0.436 116.137 115.700 0.001 0.000 3.209 131 S HA -0.054 4.412 4.470 -0.008 0.000 0.787 131 S C 0.141 174.746 174.600 0.007 0.000 0.904 131 S CA 0.333 58.536 58.200 0.004 0.000 1.341 131 S CB -1.570 61.634 63.200 0.006 0.000 1.100 131 S HN 0.737 nan 8.310 nan 0.000 0.534 132 S N 2.546 118.249 115.700 0.004 0.000 2.525 132 S HA 0.701 5.167 4.470 -0.008 0.000 0.278 132 S C 0.690 175.292 174.600 0.003 0.000 1.234 132 S CA 0.036 58.239 58.200 0.004 0.000 1.058 132 S CB 1.816 65.017 63.200 0.002 0.000 0.983 132 S HN 1.057 nan 8.310 nan 0.000 0.495 133 K N 1.767 122.169 120.400 0.004 0.000 10.881 133 K HA -0.279 4.037 4.320 -0.008 0.000 0.508 133 K C 0.502 177.104 176.600 0.004 0.000 0.426 133 K CA 1.999 58.288 56.287 0.003 0.000 1.827 133 K CB -1.732 30.768 32.500 0.001 0.000 0.800 133 K HN 0.775 nan 8.250 nan 0.000 1.232 134 S N 0.573 116.275 115.700 0.003 0.000 2.528 134 S HA 0.272 4.738 4.470 -0.008 0.000 0.277 134 S C -0.272 174.331 174.600 0.005 0.000 1.297 134 S CA 0.224 58.426 58.200 0.004 0.000 1.052 134 S CB 1.122 64.323 63.200 0.002 0.000 0.917 134 S HN 0.384 nan 8.310 nan 0.000 0.492 135 T N 3.252 117.810 114.554 0.007 0.000 2.944 135 T HA 0.665 5.010 4.350 -0.008 0.000 0.284 135 T C -0.287 174.417 174.700 0.008 0.000 1.010 135 T CA 0.698 62.803 62.100 0.008 0.000 1.025 135 T CB 0.222 69.097 68.868 0.012 0.000 1.079 135 T HN 1.842 nan 8.240 nan 0.000 0.516 136 S N 0.428 116.133 115.700 0.009 0.000 3.918 136 S HA 0.273 4.738 4.470 -0.008 0.000 0.653 136 S C 0.617 175.220 174.600 0.004 0.000 1.661 136 S CA 0.116 58.321 58.200 0.008 0.000 1.805 136 S CB -1.678 61.527 63.200 0.009 0.000 0.331 136 S HN 2.390 nan 8.310 nan 0.000 1.611 137 G N -0.101 108.701 108.800 0.004 0.000 2.104 137 G HA2 0.609 4.564 3.960 -0.008 0.000 0.055 137 G HA3 0.609 4.564 3.960 -0.008 0.000 0.055 137 G C 0.470 175.371 174.900 0.001 0.000 0.815 137 G CA 0.902 46.003 45.100 0.001 0.000 1.125 137 G HN 2.190 nan 8.290 nan 0.000 0.379 138 G N -1.288 107.511 108.800 -0.001 0.000 2.371 138 G HA2 0.481 4.436 3.960 -0.008 0.000 0.205 138 G HA3 0.481 4.436 3.960 -0.008 0.000 0.205 138 G C 0.199 175.095 174.900 -0.006 0.000 1.486 138 G CA 1.756 46.855 45.100 -0.001 0.000 0.553 138 G HN 1.586 nan 8.290 nan 0.000 1.124 139 T N 0.469 115.017 114.554 -0.011 0.000 2.890 139 T HA 0.691 5.036 4.350 -0.008 0.000 0.295 139 T C -0.840 173.842 174.700 -0.030 0.000 0.993 139 T CA 0.298 62.386 62.100 -0.021 0.000 0.979 139 T CB 0.984 69.840 68.868 -0.020 0.000 0.967 139 T HN 0.687 nan 8.240 nan 0.000 0.441 140 A N 3.588 126.381 122.820 -0.046 0.000 2.324 140 A HA 0.937 5.252 4.320 -0.008 0.000 0.330 140 A C 0.213 177.738 177.584 -0.098 0.000 1.165 140 A CA -0.638 51.365 52.037 -0.057 0.000 0.813 140 A CB 1.082 20.054 19.000 -0.048 0.000 1.197 140 A HN 1.237 nan 8.150 nan 0.000 0.484 141 A N 1.249 124.021 122.820 -0.081 0.000 2.312 141 A HA 0.800 5.116 4.320 -0.008 0.000 0.326 141 A C -0.451 177.068 177.584 -0.109 0.000 1.172 141 A CA -0.385 51.593 52.037 -0.099 0.000 0.821 141 A CB 0.369 19.344 19.000 -0.041 0.000 1.166 141 A HN 1.940 nan 8.150 nan 0.000 0.493 142 L N -0.761 120.362 121.223 -0.168 0.000 2.491 142 L HA 1.073 5.409 4.340 -0.008 0.000 0.254 142 L C -0.036 176.781 176.870 -0.089 0.000 1.048 142 L CA -0.031 54.740 54.840 -0.116 0.000 0.855 142 L CB 1.507 43.471 42.059 -0.157 0.000 1.466 142 L HN 1.338 nan 8.230 nan 0.000 0.409 143 G N -1.234 107.636 108.800 0.118 0.000 2.428 143 G HA2 0.529 4.485 3.960 -0.008 0.000 0.305 143 G HA3 0.529 4.485 3.960 -0.008 0.000 0.305 143 G C -1.995 173.196 174.900 0.485 0.000 1.260 143 G CA -0.268 45.066 45.100 0.390 0.000 0.853 143 G HN 0.809 nan 8.290 nan 0.000 0.480 144 c N -0.199 118.671 118.600 0.451 0.000 2.396 144 c HA 0.677 5.243 4.570 -0.008 0.000 0.321 144 c C -0.220 173.978 174.090 0.180 0.000 1.233 144 c CA -0.537 55.928 56.329 0.226 0.000 1.440 144 c CB 0.453 42.984 42.510 0.034 0.000 2.110 144 c HN 0.758 nan 8.230 nan 0.000 0.473 145 L N 4.743 126.066 121.223 0.166 0.000 2.260 145 L HA 0.591 4.926 4.340 -0.008 0.000 0.289 145 L C -0.447 176.456 176.870 0.056 0.000 1.057 145 L CA 0.412 55.344 54.840 0.153 0.000 0.811 145 L CB 0.777 42.973 42.059 0.228 0.000 1.184 145 L HN 0.538 nan 8.230 nan 0.000 0.429 146 V N 6.174 126.118 119.914 0.050 0.000 2.294 146 V HA 0.420 4.536 4.120 -0.008 0.000 0.272 146 V C 0.084 176.237 176.094 0.098 0.000 1.027 146 V CA -0.615 61.677 62.300 -0.014 0.000 0.823 146 V CB 0.732 32.526 31.823 -0.048 0.000 1.030 146 V HN 0.689 nan 8.190 nan 0.000 0.457 147 K N 3.115 123.539 120.400 0.040 0.000 2.345 147 K HA 0.457 4.772 4.320 -0.008 0.000 0.255 147 K C -1.106 175.565 176.600 0.119 0.000 0.934 147 K CA -0.522 55.834 56.287 0.114 0.000 0.801 147 K CB 1.193 33.775 32.500 0.136 0.000 1.137 147 K HN 0.651 nan 8.250 nan 0.000 0.424 148 D N 2.322 122.796 120.400 0.123 0.000 2.922 148 D HA -0.183 4.452 4.640 -0.008 0.000 0.252 148 D C -1.351 175.018 176.300 0.115 0.000 1.070 148 D CA 1.042 55.084 54.000 0.071 0.000 0.813 148 D CB -1.416 39.423 40.800 0.066 0.000 1.046 148 D HN 0.506 nan 8.370 nan 0.000 0.429 149 Y N -1.273 119.047 120.300 0.034 0.000 2.570 149 Y HA 0.829 5.374 4.550 -0.008 0.000 0.345 149 Y C -1.171 174.882 175.900 0.255 0.000 1.014 149 Y CA -1.683 56.401 58.100 -0.027 0.000 1.063 149 Y CB 1.642 39.840 38.460 -0.436 0.000 1.272 149 Y HN -0.004 nan 8.280 nan 0.000 0.477 150 F N 3.679 123.764 119.950 0.226 0.000 2.628 150 F HA 0.683 5.205 4.527 -0.008 0.000 0.309 150 F C -2.850 173.200 175.800 0.416 0.000 1.108 150 F CA -2.145 56.035 58.000 0.300 0.000 0.971 150 F CB 2.466 41.561 39.000 0.159 0.000 1.279 150 F HN 0.445 nan 8.300 nan 0.000 0.441 151 P HA 0.186 nan 4.420 nan 0.000 0.312 151 P C -0.906 176.354 177.300 -0.067 0.000 1.308 151 P CA -0.160 62.461 63.100 -0.799 0.000 0.743 151 P CB 0.806 32.004 31.700 -0.836 0.000 1.364 152 E N -0.058 119.983 120.200 -0.266 0.000 2.392 152 E HA 0.245 4.590 4.350 -0.008 0.000 0.256 152 E C -1.844 174.718 176.600 -0.062 0.000 1.145 152 E CA -0.953 55.361 56.400 -0.143 0.000 0.929 152 E CB -0.256 29.237 29.700 -0.345 0.000 0.998 152 E HN 0.410 nan 8.360 nan 0.000 0.442 153 P HA 0.393 nan 4.420 nan 0.000 0.309 153 P C -1.096 176.214 177.300 0.017 0.000 1.302 153 P CA -0.666 62.434 63.100 0.001 0.000 0.835 153 P CB 1.281 32.961 31.700 -0.033 0.000 1.324 154 V N -0.640 119.225 119.914 -0.082 0.000 2.876 154 V HA 0.624 4.739 4.120 -0.008 0.000 0.312 154 V C -0.789 175.241 176.094 -0.107 0.000 1.085 154 V CA -0.429 61.767 62.300 -0.174 0.000 0.945 154 V CB 2.143 33.638 31.823 -0.547 0.000 1.017 154 V HN 0.901 nan 8.190 nan 0.000 0.428 155 T N 2.776 117.271 114.554 -0.098 0.000 2.829 155 T HA 0.809 5.155 4.350 -0.008 0.000 0.280 155 T C -0.952 173.691 174.700 -0.096 0.000 0.999 155 T CA -0.637 61.421 62.100 -0.071 0.000 0.983 155 T CB 1.530 70.366 68.868 -0.053 0.000 0.968 155 T HN 0.528 nan 8.240 nan 0.000 0.446 156 V N 3.360 123.227 119.914 -0.078 0.000 2.495 156 V HA 0.778 4.893 4.120 -0.008 0.000 0.298 156 V C 0.210 176.241 176.094 -0.104 0.000 1.031 156 V CA -0.730 61.490 62.300 -0.134 0.000 0.871 156 V CB 1.489 33.245 31.823 -0.112 0.000 0.988 156 V HN 1.263 nan 8.190 nan 0.000 0.432 157 S N 2.772 118.364 115.700 -0.181 0.000 2.632 157 S HA 0.818 5.283 4.470 -0.008 0.000 0.289 157 S C -1.636 172.825 174.600 -0.230 0.000 1.115 157 S CA -0.815 57.336 58.200 -0.081 0.000 0.889 157 S CB 1.826 65.012 63.200 -0.022 0.000 1.116 157 S HN 0.510 nan 8.310 nan 0.000 0.486 158 W N 0.636 121.951 121.300 0.026 0.000 2.666 158 W HA 0.515 5.171 4.660 -0.007 0.000 0.334 158 W C -0.114 176.434 176.519 0.048 0.000 1.051 158 W CA -0.330 57.045 57.345 0.050 0.000 1.224 158 W CB 0.689 30.190 29.460 0.068 0.000 1.405 158 W HN 0.809 nan 8.180 nan 0.000 0.513 159 N N 1.757 120.623 118.700 0.275 0.000 2.702 159 N HA -0.256 4.480 4.740 -0.008 0.000 0.261 159 N C 0.145 175.707 175.510 0.087 0.000 0.965 159 N CA 1.745 54.887 53.050 0.154 0.000 0.795 159 N CB -1.517 37.064 38.487 0.156 0.000 0.909 159 N HN 0.543 nan 8.380 nan 0.000 0.546 160 S N -3.441 112.288 115.700 0.049 0.000 3.561 160 S HA -0.136 4.330 4.470 -0.008 0.000 0.318 160 S C 1.375 175.994 174.600 0.033 0.000 1.181 160 S CA 1.630 59.843 58.200 0.021 0.000 0.916 160 S CB -1.619 61.588 63.200 0.012 0.000 0.966 160 S HN 1.612 nan 8.310 nan 0.000 0.550 161 G N -0.270 108.567 108.800 0.062 0.000 2.213 161 G HA2 -0.099 3.857 3.960 -0.008 0.000 0.236 161 G HA3 -0.099 3.857 3.960 -0.008 0.000 0.236 161 G C 0.918 175.860 174.900 0.070 0.000 0.991 161 G CA 0.906 46.044 45.100 0.064 0.000 0.629 161 G HN 1.734 nan 8.290 nan 0.000 0.517 162 A N -0.776 122.089 122.820 0.075 0.000 2.015 162 A HA 0.502 4.818 4.320 -0.008 0.000 0.219 162 A C 1.255 178.887 177.584 0.079 0.000 1.163 162 A CA 1.762 53.837 52.037 0.064 0.000 0.646 162 A CB 0.002 19.034 19.000 0.053 0.000 0.806 162 A HN 1.337 nan 8.150 nan 0.000 0.448 163 L N 0.752 122.051 121.223 0.126 0.000 2.276 163 L HA 0.484 4.819 4.340 -0.008 0.000 0.286 163 L C 0.826 177.760 176.870 0.108 0.000 1.024 163 L CA 0.858 55.774 54.840 0.126 0.000 0.826 163 L CB 1.449 43.625 42.059 0.194 0.000 1.211 163 L HN 0.284 nan 8.230 nan 0.000 0.422 164 T N -1.446 113.132 114.554 0.040 0.000 3.010 164 T HA 0.214 4.560 4.350 -0.008 0.000 0.252 164 T C 0.705 175.373 174.700 -0.053 0.000 0.963 164 T CA 0.039 62.146 62.100 0.012 0.000 0.952 164 T CB -0.084 68.792 68.868 0.013 0.000 1.182 164 T HN 0.404 nan 8.240 nan 0.000 0.495 165 S N 1.418 117.084 115.700 -0.056 0.000 2.510 165 S HA 0.489 4.954 4.470 -0.008 0.000 0.279 165 S C 1.475 175.991 174.600 -0.139 0.000 1.284 165 S CA 0.456 58.604 58.200 -0.086 0.000 1.059 165 S CB 0.299 63.467 63.200 -0.053 0.000 0.901 165 S HN 1.104 nan 8.310 nan 0.000 0.491 166 G N 2.158 110.841 108.800 -0.195 0.000 2.176 166 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.253 166 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.253 166 G C 0.098 174.791 174.900 -0.346 0.000 0.979 166 G CA -0.073 44.882 45.100 -0.240 0.000 0.641 166 G HN 0.697 nan 8.290 nan 0.000 0.530 167 V N 2.918 122.625 119.914 -0.345 0.000 2.455 167 V HA 0.394 4.510 4.120 -0.008 0.000 0.273 167 V C 0.244 176.091 176.094 -0.412 0.000 1.045 167 V CA -0.396 61.726 62.300 -0.297 0.000 0.976 167 V CB 1.021 32.774 31.823 -0.117 0.000 0.993 167 V HN 0.344 nan 8.190 nan 0.000 0.475 168 H N 2.766 121.779 119.070 -0.095 0.000 2.685 168 H HA 0.333 4.885 4.556 -0.008 0.000 0.307 168 H C -0.201 175.044 175.328 -0.140 0.000 1.017 168 H CA -0.403 55.514 56.048 -0.218 0.000 1.237 168 H CB 1.606 31.124 29.762 -0.406 0.000 1.409 168 H HN 0.520 nan 8.280 nan 0.000 0.488 169 T N 5.190 119.751 114.554 0.012 0.000 2.738 169 T HA 0.219 4.564 4.350 -0.008 0.000 0.298 169 T C 0.366 175.091 174.700 0.041 0.000 0.962 169 T CA -0.458 61.715 62.100 0.122 0.000 0.972 169 T CB -0.137 68.814 68.868 0.139 0.000 0.928 169 T HN 0.182 nan 8.240 nan 0.000 0.474 170 F N 4.250 124.283 119.950 0.138 0.000 2.429 170 F HA 0.325 4.847 4.527 -0.008 0.000 0.348 170 F C -1.545 174.319 175.800 0.106 0.000 1.109 170 F CA -2.389 55.678 58.000 0.112 0.000 1.232 170 F CB -0.037 39.022 39.000 0.099 0.000 1.157 170 F HN 0.343 nan 8.300 nan 0.000 0.564 171 P HA -0.057 nan 4.420 nan 0.000 0.261 171 P C -0.696 176.737 177.300 0.221 0.000 1.158 171 P CA -0.002 63.212 63.100 0.190 0.000 0.758 171 P CB 0.148 31.946 31.700 0.163 0.000 0.763 172 A N 3.622 126.563 122.820 0.202 0.000 2.540 172 A HA 0.204 4.519 4.320 -0.008 0.000 0.239 172 A C 0.114 177.850 177.584 0.253 0.000 1.061 172 A CA 0.071 52.255 52.037 0.245 0.000 0.758 172 A CB -0.076 19.052 19.000 0.214 0.000 0.991 172 A HN 0.391 nan 8.150 nan 0.000 0.502 173 V N 4.428 124.478 119.914 0.228 0.000 2.435 173 V HA 0.210 4.326 4.120 -0.008 0.000 0.290 173 V C 0.359 176.512 176.094 0.098 0.000 1.030 173 V CA -0.574 61.821 62.300 0.158 0.000 0.881 173 V CB 1.582 33.459 31.823 0.090 0.000 0.983 173 V HN 0.805 nan 8.190 nan 0.000 0.445 174 L N 5.704 126.935 121.223 0.014 0.000 2.456 174 L HA 0.227 4.563 4.340 -0.008 0.000 0.277 174 L C 0.588 177.366 176.870 -0.154 0.000 1.124 174 L CA 0.168 54.864 54.840 -0.241 0.000 0.880 174 L CB 0.684 42.610 42.059 -0.222 0.000 1.192 174 L HN 0.769 nan 8.230 nan 0.000 0.463 175 Q N 1.564 121.256 119.800 -0.180 0.000 2.396 175 Q HA 0.020 4.356 4.340 -0.008 0.000 0.221 175 Q C 1.147 177.081 176.000 -0.110 0.000 1.025 175 Q CA -0.143 55.595 55.803 -0.108 0.000 0.946 175 Q CB 1.127 29.813 28.738 -0.086 0.000 1.224 175 Q HN 0.674 nan 8.270 nan 0.000 0.539 176 S N 0.284 115.940 115.700 -0.074 0.000 2.419 176 S HA -0.170 4.296 4.470 -0.008 0.000 0.235 176 S C 1.715 176.268 174.600 -0.079 0.000 1.019 176 S CA 1.805 59.966 58.200 -0.066 0.000 0.982 176 S CB -0.228 62.946 63.200 -0.044 0.000 0.789 176 S HN 0.697 nan 8.310 nan 0.000 0.490 177 S N -0.244 115.404 115.700 -0.087 0.000 2.453 177 S HA 0.249 4.715 4.470 -0.008 0.000 0.231 177 S C 1.770 176.286 174.600 -0.141 0.000 1.005 177 S CA 1.077 59.219 58.200 -0.095 0.000 0.949 177 S CB -0.778 62.375 63.200 -0.078 0.000 0.774 177 S HN 1.361 nan 8.310 nan 0.000 0.510 178 G N 0.086 108.777 108.800 -0.182 0.000 2.176 178 G HA2 -0.162 3.794 3.960 -0.008 0.000 0.232 178 G HA3 -0.162 3.794 3.960 -0.008 0.000 0.232 178 G C -0.279 174.431 174.900 -0.316 0.000 0.986 178 G CA 0.102 45.048 45.100 -0.256 0.000 0.643 178 G HN 0.429 nan 8.290 nan 0.000 0.522 179 L N 0.556 121.629 121.223 -0.250 0.000 2.322 179 L HA 0.706 5.042 4.340 -0.008 0.000 0.279 179 L C 0.528 177.197 176.870 -0.336 0.000 1.036 179 L CA -1.859 52.857 54.840 -0.207 0.000 0.807 179 L CB 0.594 42.597 42.059 -0.094 0.000 1.226 179 L HN 0.145 nan 8.230 nan 0.000 0.433 180 Y N 0.617 120.709 120.300 -0.346 0.000 2.300 180 Y HA 0.500 5.045 4.550 -0.008 0.000 0.328 180 Y C 0.819 176.461 175.900 -0.429 0.000 1.270 180 Y CA 0.307 58.095 58.100 -0.520 0.000 1.352 180 Y CB 1.376 39.220 38.460 -1.026 0.000 1.286 180 Y HN 0.559 nan 8.280 nan 0.000 0.536 181 S N 1.863 117.586 115.700 0.038 0.000 2.541 181 S HA 0.801 5.266 4.470 -0.008 0.000 0.271 181 S C -1.908 172.832 174.600 0.235 0.000 1.133 181 S CA -0.679 57.620 58.200 0.164 0.000 0.876 181 S CB 0.672 63.929 63.200 0.094 0.000 1.105 181 S HN 0.564 nan 8.310 nan 0.000 0.470 182 L N 0.631 122.011 121.223 0.262 0.000 2.540 182 L HA 0.901 5.236 4.340 -0.008 0.000 0.256 182 L C -0.824 176.158 176.870 0.186 0.000 1.001 182 L CA -0.476 54.500 54.840 0.226 0.000 0.843 182 L CB 1.491 43.710 42.059 0.267 0.000 1.436 182 L HN 0.411 nan 8.230 nan 0.000 0.410 183 S N 0.333 116.154 115.700 0.202 0.000 2.503 183 S HA 0.800 5.266 4.470 -0.008 0.000 0.301 183 S C -0.839 174.000 174.600 0.398 0.000 1.087 183 S CA -0.546 57.787 58.200 0.222 0.000 1.042 183 S CB 1.623 64.874 63.200 0.085 0.000 1.043 183 S HN 0.847 nan 8.310 nan 0.000 0.489 184 S N 2.023 117.951 115.700 0.380 0.000 2.473 184 S HA 0.767 5.232 4.470 -0.008 0.000 0.307 184 S C -1.062 173.862 174.600 0.541 0.000 1.094 184 S CA -0.483 58.005 58.200 0.481 0.000 1.070 184 S CB 0.977 64.447 63.200 0.450 0.000 1.019 184 S HN 0.497 nan 8.310 nan 0.000 0.480 185 V N 4.920 125.081 119.914 0.411 0.000 2.876 185 V HA 0.861 4.977 4.120 -0.008 0.000 0.312 185 V C -0.991 175.053 176.094 -0.084 0.000 1.085 185 V CA -0.441 61.983 62.300 0.207 0.000 0.945 185 V CB 2.182 34.205 31.823 0.333 0.000 1.017 185 V HN 0.735 nan 8.190 nan 0.000 0.428 186 V N 4.596 124.317 119.914 -0.322 0.000 2.808 186 V HA 0.726 4.841 4.120 -0.008 0.000 0.308 186 V C -0.298 175.601 176.094 -0.325 0.000 1.099 186 V CA -0.002 62.030 62.300 -0.446 0.000 0.920 186 V CB 2.789 34.096 31.823 -0.860 0.000 1.014 186 V HN 1.073 nan 8.190 nan 0.000 0.425 187 T N 4.038 118.459 114.554 -0.222 0.000 2.799 187 T HA 0.780 5.125 4.350 -0.008 0.000 0.286 187 T C -0.328 174.253 174.700 -0.199 0.000 0.973 187 T CA -0.224 61.774 62.100 -0.170 0.000 1.035 187 T CB 1.248 70.070 68.868 -0.076 0.000 0.932 187 T HN 1.431 nan 8.240 nan 0.000 0.469 188 V N -0.607 119.184 119.914 -0.205 0.000 3.141 188 V HA 0.813 4.929 4.120 -0.008 0.000 0.312 188 V C -3.157 172.895 176.094 -0.070 0.000 1.157 188 V CA -3.468 58.739 62.300 -0.156 0.000 1.041 188 V CB 1.408 33.069 31.823 -0.269 0.000 1.071 188 V HN 0.599 nan 8.190 nan 0.000 0.441 189 P HA 0.211 nan 4.420 nan 0.000 0.263 189 P C 0.799 178.107 177.300 0.014 0.000 1.195 189 P CA 0.477 63.581 63.100 0.008 0.000 0.762 189 P CB 0.832 32.550 31.700 0.030 0.000 0.799 190 S N 1.984 117.687 115.700 0.004 0.000 2.400 190 S HA -0.162 4.304 4.470 -0.008 0.000 0.232 190 S C 1.816 176.432 174.600 0.027 0.000 1.025 190 S CA 1.898 60.103 58.200 0.008 0.000 0.993 190 S CB -0.585 62.617 63.200 0.003 0.000 0.808 190 S HN 0.671 nan 8.310 nan 0.000 0.478 191 S N 1.454 117.171 115.700 0.029 0.000 2.461 191 S HA -0.026 4.439 4.470 -0.008 0.000 0.228 191 S C 1.770 176.399 174.600 0.047 0.000 1.005 191 S CA 0.909 59.129 58.200 0.032 0.000 0.942 191 S CB -0.421 62.793 63.200 0.023 0.000 0.776 191 S HN 0.565 nan 8.310 nan 0.000 0.514 192 S N 1.299 117.041 115.700 0.070 0.000 2.561 192 S HA 0.241 4.707 4.470 -0.008 0.000 0.225 192 S C 0.527 175.210 174.600 0.138 0.000 0.977 192 S CA -0.506 57.752 58.200 0.097 0.000 0.926 192 S CB -0.858 62.423 63.200 0.134 0.000 0.769 192 S HN 0.526 nan 8.310 nan 0.000 0.533 193 L N 1.944 123.251 121.223 0.139 0.000 2.418 193 L HA 0.499 4.835 4.340 -0.008 0.000 0.274 193 L C 1.596 178.519 176.870 0.089 0.000 1.135 193 L CA 0.419 55.350 54.840 0.153 0.000 0.870 193 L CB 0.130 42.255 42.059 0.110 0.000 1.154 193 L HN 0.460 nan 8.230 nan 0.000 0.462 194 G N 1.833 110.680 108.800 0.078 0.000 2.234 194 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.235 194 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.235 194 G C 0.807 175.717 174.900 0.017 0.000 0.997 194 G CA 0.570 45.696 45.100 0.042 0.000 0.623 194 G HN 0.676 nan 8.290 nan 0.000 0.514 195 T N -3.224 111.336 114.554 0.010 0.000 3.018 195 T HA 0.425 4.770 4.350 -0.008 0.000 0.246 195 T C 0.827 175.490 174.700 -0.063 0.000 1.026 195 T CA 0.811 62.902 62.100 -0.015 0.000 1.081 195 T CB 0.477 69.343 68.868 -0.004 0.000 0.970 195 T HN 0.237 nan 8.240 nan 0.000 0.475 196 Q N 3.183 122.920 119.800 -0.105 0.000 2.290 196 Q HA 0.395 4.731 4.340 -0.008 0.000 0.259 196 Q C -0.565 175.164 176.000 -0.452 0.000 0.941 196 Q CA -0.073 55.542 55.803 -0.314 0.000 0.912 196 Q CB 1.752 30.227 28.738 -0.437 0.000 1.244 196 Q HN 0.624 nan 8.270 nan 0.000 0.441 197 T N 0.476 114.795 114.554 -0.392 0.000 2.767 197 T HA 0.546 4.891 4.350 -0.008 0.000 0.288 197 T C -0.483 174.012 174.700 -0.342 0.000 0.963 197 T CA -0.436 61.513 62.100 -0.253 0.000 1.019 197 T CB 0.220 69.036 68.868 -0.086 0.000 0.923 197 T HN 0.266 nan 8.240 nan 0.000 0.468 198 Y N 2.855 123.231 120.300 0.128 0.000 2.356 198 Y HA 0.605 5.151 4.550 -0.008 0.000 0.334 198 Y C -0.127 175.946 175.900 0.289 0.000 0.958 198 Y CA -1.412 56.826 58.100 0.230 0.000 1.196 198 Y CB 0.957 39.542 38.460 0.209 0.000 1.137 198 Y HN 0.587 nan 8.280 nan 0.000 0.485 199 I N 3.974 124.764 120.570 0.367 0.000 2.406 199 I HA 0.355 4.520 4.170 -0.008 0.000 0.290 199 I C -0.428 175.669 176.117 -0.034 0.000 0.999 199 I CA -0.629 60.766 61.300 0.157 0.000 1.124 199 I CB 1.079 39.114 38.000 0.059 0.000 1.289 199 I HN 0.713 nan 8.210 nan 0.000 0.441 200 c N 3.219 121.551 118.600 -0.446 0.000 2.369 200 c HA 0.599 5.164 4.570 -0.008 0.000 0.358 200 c C -0.108 173.693 174.090 -0.482 0.000 1.274 200 c CA -0.912 54.830 56.329 -0.978 0.000 1.935 200 c CB -0.704 40.914 42.510 -1.487 0.000 2.431 200 c HN 0.807 nan 8.230 nan 0.000 0.545 201 N N 2.364 120.818 118.700 -0.410 0.000 2.462 201 N HA 0.521 5.256 4.740 -0.008 0.000 0.242 201 N C -0.793 174.579 175.510 -0.230 0.000 1.010 201 N CA -0.390 52.517 53.050 -0.238 0.000 0.939 201 N CB 1.391 39.786 38.487 -0.153 0.000 1.127 201 N HN 0.650 nan 8.380 nan 0.000 0.509 202 V N 2.094 121.889 119.914 -0.199 0.000 2.435 202 V HA 0.454 4.569 4.120 -0.008 0.000 0.290 202 V C -0.208 175.808 176.094 -0.130 0.000 1.030 202 V CA -0.739 61.455 62.300 -0.177 0.000 0.881 202 V CB 1.475 33.185 31.823 -0.188 0.000 0.983 202 V HN 0.673 nan 8.190 nan 0.000 0.445 203 N N 2.087 120.717 118.700 -0.115 0.000 2.430 203 N HA 0.285 5.020 4.740 -0.008 0.000 0.290 203 N C -1.439 174.034 175.510 -0.061 0.000 1.063 203 N CA -0.497 52.504 53.050 -0.082 0.000 0.883 203 N CB 1.551 39.992 38.487 -0.076 0.000 1.465 203 N HN 0.829 nan 8.380 nan 0.000 0.493 204 H N 2.928 121.898 119.070 -0.166 0.000 2.572 204 H HA 0.359 4.911 4.556 -0.007 0.000 0.248 204 H C 0.775 176.040 175.328 -0.104 0.000 1.397 204 H CA -0.212 55.730 56.048 -0.177 0.000 1.319 204 H CB 0.497 30.134 29.762 -0.208 0.000 1.452 204 H HN 0.475 nan 8.280 nan 0.000 0.535 205 K N 2.909 123.162 120.400 -0.244 0.000 2.074 205 K HA -0.111 4.205 4.320 -0.008 0.000 0.209 205 K C -0.838 175.579 176.600 -0.304 0.000 1.048 205 K CA 1.633 57.789 56.287 -0.218 0.000 0.926 205 K CB -0.691 31.718 32.500 -0.152 0.000 0.713 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 P HA -0.165 nan 4.420 nan 0.000 0.218 206 P C 0.941 178.084 177.300 -0.262 0.000 1.146 206 P CA 1.516 64.373 63.100 -0.404 0.000 0.813 206 P CB 0.081 31.486 31.700 -0.492 0.000 0.778 207 S N -3.057 112.482 115.700 -0.269 0.000 2.650 207 S HA 0.203 4.669 4.470 -0.008 0.000 0.240 207 S C 0.698 175.302 174.600 0.005 0.000 1.007 207 S CA -0.060 58.142 58.200 0.003 0.000 0.984 207 S CB -1.039 62.306 63.200 0.242 0.000 0.910 207 S HN 0.015 nan 8.310 nan 0.000 0.509 208 N N 1.057 119.726 118.700 -0.051 0.000 2.735 208 N HA -0.153 4.582 4.740 -0.008 0.000 0.248 208 N C -1.127 174.379 175.510 -0.007 0.000 1.083 208 N CA 1.240 54.270 53.050 -0.032 0.000 0.703 208 N CB -1.852 36.623 38.487 -0.021 0.000 1.005 208 N HN 0.531 nan 8.380 nan 0.000 0.550 209 T N 0.974 115.536 114.554 0.014 0.000 2.781 209 T HA 0.277 4.623 4.350 -0.008 0.000 0.305 209 T C 0.125 174.817 174.700 -0.013 0.000 1.001 209 T CA -0.518 61.594 62.100 0.020 0.000 0.950 209 T CB 1.256 70.162 68.868 0.063 0.000 0.955 209 T HN 0.266 nan 8.240 nan 0.000 0.471 210 K N 3.524 123.905 120.400 -0.032 0.000 2.483 210 K HA 0.585 4.901 4.320 -0.008 0.000 0.256 210 K C -1.374 175.192 176.600 -0.057 0.000 0.961 210 K CA -0.583 55.674 56.287 -0.049 0.000 0.873 210 K CB 0.846 33.319 32.500 -0.044 0.000 1.107 210 K HN 0.347 nan 8.250 nan 0.000 0.432 211 V N 3.225 123.092 119.914 -0.079 0.000 2.540 211 V HA 0.350 4.465 4.120 -0.008 0.000 0.302 211 V C -0.932 175.101 176.094 -0.101 0.000 1.035 211 V CA -0.981 61.268 62.300 -0.084 0.000 0.873 211 V CB 1.897 33.660 31.823 -0.102 0.000 0.992 211 V HN 0.751 nan 8.190 nan 0.000 0.428 212 D N 3.550 123.902 120.400 -0.080 0.000 2.441 212 D HA 0.354 4.989 4.640 -0.008 0.000 0.231 212 D C -0.390 175.871 176.300 -0.065 0.000 1.073 212 D CA -0.538 53.410 54.000 -0.087 0.000 0.850 212 D CB 2.160 42.925 40.800 -0.059 0.000 1.062 212 D HN 0.374 nan 8.370 nan 0.000 0.524 213 K N 1.988 122.335 120.400 -0.088 0.000 2.293 213 K HA 0.175 4.490 4.320 -0.008 0.000 0.267 213 K C -0.337 176.270 176.600 0.012 0.000 1.010 213 K CA -0.674 55.592 56.287 -0.034 0.000 0.875 213 K CB 0.950 33.426 32.500 -0.041 0.000 1.106 213 K HN 0.047 nan 8.250 nan 0.000 0.450 214 K N 3.612 124.044 120.400 0.055 0.000 2.322 214 K HA 0.212 4.528 4.320 -0.008 0.000 0.283 214 K C -1.020 175.669 176.600 0.149 0.000 1.042 214 K CA -0.472 55.880 56.287 0.107 0.000 0.958 214 K CB 0.663 33.212 32.500 0.081 0.000 0.984 214 K HN 0.382 nan 8.250 nan 0.000 0.473 215 V N 5.165 125.218 119.914 0.232 0.000 2.334 215 V HA 0.299 4.414 4.120 -0.008 0.000 0.281 215 V C -0.233 175.992 176.094 0.218 0.000 1.016 215 V CA -0.622 61.822 62.300 0.241 0.000 0.832 215 V CB 1.220 33.245 31.823 0.337 0.000 0.999 215 V HN 0.782 nan 8.190 nan 0.000 0.439 216 E N 4.666 124.959 120.200 0.154 0.000 2.336 216 E HA 0.578 4.923 4.350 -0.008 0.000 0.267 216 E C -2.681 173.976 176.600 0.096 0.000 0.906 216 E CA -1.876 54.600 56.400 0.127 0.000 0.781 216 E CB 2.901 32.661 29.700 0.100 0.000 1.261 216 E HN 0.386 nan 8.360 nan 0.000 0.436 217 P HA 0.205 nan 4.420 nan 0.000 0.276 217 P C -0.677 176.652 177.300 0.048 0.000 1.244 217 P CA -0.254 62.880 63.100 0.057 0.000 0.801 217 P CB 0.774 32.504 31.700 0.050 0.000 1.006 218 K N -1.313 119.110 120.400 0.038 0.000 2.279 218 K HA 0.539 4.854 4.320 -0.008 0.000 0.238 218 K C 1.159 177.773 176.600 0.023 0.000 1.084 218 K CA -0.706 55.599 56.287 0.030 0.000 0.885 218 K CB 0.417 32.934 32.500 0.028 0.000 1.319 218 K HN 0.107 nan 8.250 nan 0.000 0.494 219 S N -1.037 114.674 115.700 0.019 0.000 2.370 219 S HA -0.102 4.364 4.470 -0.008 0.000 0.226 219 S C 0.533 175.140 174.600 0.012 0.000 1.033 219 S CA 1.024 59.232 58.200 0.015 0.000 1.011 219 S CB -0.395 62.812 63.200 0.012 0.000 0.852 219 S HN 0.567 nan 8.310 nan 0.000 0.457 220 C N 0.000 119.306 119.300 0.010 0.000 2.653 220 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 220 C CA 0.000 59.022 59.018 0.007 0.000 1.963 220 C CB 0.000 27.743 27.740 0.005 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568