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 3f12_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFS SYGMHWVRQA PGKGLEWVAV DATA SEQUENCE ISYDGSNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAKDG DATA SEQUENCE XXXXXXXXSG LLDYWGQGTL VTVSSASFKG PSVFPLAXXX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSX DATA SEQUENCE XXXXTYIcNV NHKPSNTKVD KKVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 V N 2.821 122.612 119.914 -0.205 0.000 2.686 2 V HA 0.553 4.672 4.120 -0.000 0.000 0.295 2 V C -0.237 175.723 176.094 -0.222 0.000 1.055 2 V CA 0.011 62.092 62.300 -0.365 0.000 1.050 2 V CB 1.132 32.293 31.823 -1.104 0.000 0.984 2 V HN 0.283 nan 8.190 nan 0.000 0.482 3 Q N 3.891 123.625 119.800 -0.110 0.000 2.296 3 Q HA 0.489 4.828 4.340 -0.000 0.000 0.254 3 Q C -1.659 174.356 176.000 0.025 0.000 0.936 3 Q CA -0.454 55.337 55.803 -0.020 0.000 0.834 3 Q CB 2.615 31.371 28.738 0.031 0.000 1.340 3 Q HN 0.697 nan 8.270 nan 0.000 0.428 4 L N 3.188 124.420 121.223 0.015 0.000 2.294 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 4 L C -0.143 176.772 176.870 0.074 0.000 1.015 4 L CA -1.029 53.836 54.840 0.041 0.000 0.831 4 L CB 1.206 43.257 42.059 -0.014 0.000 1.217 4 L HN 0.272 nan 8.230 nan 0.000 0.420 5 V N 0.611 120.575 119.914 0.083 0.000 2.483 5 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 5 V C -0.275 175.881 176.094 0.103 0.000 1.035 5 V CA -0.839 61.516 62.300 0.092 0.000 0.896 5 V CB 1.712 33.584 31.823 0.080 0.000 0.986 5 V HN 0.632 nan 8.190 nan 0.000 0.447 6 E N 1.956 122.232 120.200 0.127 0.000 2.179 6 E HA 0.699 5.049 4.350 -0.000 0.000 0.275 6 E C -0.488 176.202 176.600 0.150 0.000 0.945 6 E CA -0.145 56.353 56.400 0.165 0.000 0.792 6 E CB 1.951 31.777 29.700 0.210 0.000 1.125 6 E HN 0.892 nan 8.360 nan 0.000 0.397 7 S N 1.580 117.380 115.700 0.166 0.000 2.564 7 S HA 0.763 5.232 4.470 -0.000 0.000 0.274 7 S C 0.318 174.995 174.600 0.129 0.000 1.124 7 S CA 0.271 58.548 58.200 0.129 0.000 0.869 7 S CB 1.423 64.689 63.200 0.109 0.000 1.105 7 S HN 0.757 nan 8.310 nan 0.000 0.472 8 G N 2.374 111.226 108.800 0.087 0.000 2.981 8 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.199 8 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.199 8 G C 0.789 175.705 174.900 0.027 0.000 1.586 8 G CA 0.150 45.282 45.100 0.053 0.000 1.162 8 G HN 1.661 nan 8.290 nan 0.000 0.538 9 G N 1.086 109.904 108.800 0.031 0.000 2.460 9 G HA2 0.545 4.504 3.960 -0.000 0.000 0.230 9 G HA3 0.545 4.504 3.960 -0.000 0.000 0.230 9 G C 0.640 175.567 174.900 0.045 0.000 1.248 9 G CA 1.465 46.580 45.100 0.025 0.000 0.863 9 G HN 1.792 nan 8.290 nan 0.000 0.549 10 G N -1.091 107.739 108.800 0.050 0.000 2.578 10 G HA2 0.508 4.468 3.960 -0.000 0.000 0.302 10 G HA3 0.508 4.468 3.960 -0.000 0.000 0.302 10 G C -1.507 173.458 174.900 0.108 0.000 1.243 10 G CA -0.291 44.855 45.100 0.077 0.000 0.843 10 G HN 0.994 nan 8.290 nan 0.000 0.486 11 V N 0.294 120.302 119.914 0.156 0.000 2.370 11 V HA 0.685 4.804 4.120 -0.000 0.000 0.279 11 V C -0.208 176.008 176.094 0.204 0.000 1.029 11 V CA -0.487 61.952 62.300 0.231 0.000 0.870 11 V CB 0.827 32.876 31.823 0.376 0.000 0.984 11 V HN 0.636 nan 8.190 nan 0.000 0.451 12 V N 4.474 124.491 119.914 0.172 0.000 3.160 12 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 12 V C -0.524 175.634 176.094 0.106 0.000 1.181 12 V CA -0.557 61.809 62.300 0.111 0.000 1.047 12 V CB 2.652 34.503 31.823 0.046 0.000 1.068 12 V HN 0.939 nan 8.190 nan 0.000 0.441 13 Q N 2.160 121.996 119.800 0.060 0.000 2.227 13 Q HA 0.429 4.768 4.340 -0.000 0.000 0.245 13 Q C -2.497 173.513 176.000 0.018 0.000 0.926 13 Q CA -1.714 54.108 55.803 0.032 0.000 0.895 13 Q CB 1.716 30.462 28.738 0.013 0.000 1.230 13 Q HN 0.471 nan 8.270 nan 0.000 0.450 14 P HA -0.021 nan 4.420 nan 0.000 0.265 14 P C -0.117 177.184 177.300 0.000 0.000 1.193 14 P CA 0.984 64.089 63.100 0.008 0.000 0.765 14 P CB 0.439 32.137 31.700 -0.004 0.000 0.823 15 G N 1.340 110.142 108.800 0.003 0.000 2.136 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 15 G C 0.223 175.113 174.900 -0.016 0.000 0.989 15 G CA -0.287 44.810 45.100 -0.005 0.000 0.682 15 G HN 0.531 nan 8.290 nan 0.000 0.522 16 R N -0.615 119.872 120.500 -0.021 0.000 2.981 16 R HA 0.818 5.158 4.340 -0.000 0.000 0.228 16 R C -0.074 176.183 176.300 -0.072 0.000 1.421 16 R CA -0.309 55.769 56.100 -0.038 0.000 1.073 16 R CB 1.085 31.370 30.300 -0.026 0.000 1.568 16 R HN 0.179 nan 8.270 nan 0.000 0.514 17 S N 0.032 115.678 115.700 -0.090 0.000 2.600 17 S HA 0.651 5.121 4.470 -0.000 0.000 0.300 17 S C -1.248 173.259 174.600 -0.155 0.000 1.087 17 S CA -0.760 57.354 58.200 -0.144 0.000 0.965 17 S CB 1.439 64.559 63.200 -0.133 0.000 1.089 17 S HN 0.301 nan 8.310 nan 0.000 0.496 18 L N 1.433 122.520 121.223 -0.228 0.000 2.549 18 L HA 0.494 4.833 4.340 -0.000 0.000 0.259 18 L C -1.083 175.629 176.870 -0.263 0.000 0.934 18 L CA -0.430 54.282 54.840 -0.213 0.000 0.865 18 L CB 2.178 44.108 42.059 -0.215 0.000 1.352 18 L HN 0.616 nan 8.230 nan 0.000 0.410 19 R N 3.289 123.684 120.500 -0.176 0.000 2.338 19 R HA 0.647 4.987 4.340 -0.000 0.000 0.317 19 R C -1.528 174.724 176.300 -0.079 0.000 0.968 19 R CA -0.597 55.419 56.100 -0.140 0.000 0.849 19 R CB 1.437 31.688 30.300 -0.081 0.000 1.128 19 R HN 0.414 nan 8.270 nan 0.000 0.448 20 L N 1.700 122.873 121.223 -0.084 0.000 2.358 20 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 20 L C -0.561 176.491 176.870 0.304 0.000 1.032 20 L CA -0.085 54.775 54.840 0.033 0.000 0.805 20 L CB 2.164 44.089 42.059 -0.224 0.000 1.253 20 L HN 0.711 nan 8.230 nan 0.000 0.452 21 S N -0.438 115.486 115.700 0.372 0.000 2.536 21 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 21 S C -1.503 173.243 174.600 0.244 0.000 1.134 21 S CA -0.643 57.742 58.200 0.309 0.000 0.897 21 S CB 1.662 64.999 63.200 0.228 0.000 1.094 21 S HN 0.643 nan 8.310 nan 0.000 0.473 22 c N 3.408 122.072 118.600 0.108 0.000 2.386 22 c HA 0.784 5.353 4.570 -0.000 0.000 0.318 22 c C 0.386 174.518 174.090 0.069 0.000 1.128 22 c CA -0.351 56.007 56.329 0.049 0.000 1.438 22 c CB -1.387 41.065 42.510 -0.097 0.000 1.987 22 c HN 1.005 nan 8.230 nan 0.000 0.426 23 A N 4.669 127.533 122.820 0.074 0.000 2.354 23 A HA 0.693 5.012 4.320 -0.000 0.000 0.281 23 A C 0.329 177.997 177.584 0.140 0.000 1.174 23 A CA 0.135 52.213 52.037 0.068 0.000 0.828 23 A CB 0.300 19.330 19.000 0.050 0.000 1.099 23 A HN 1.636 nan 8.150 nan 0.000 0.516 24 A N 3.292 126.240 122.820 0.213 0.000 2.273 24 A HA 0.694 5.013 4.320 -0.000 0.000 0.315 24 A C 0.290 178.063 177.584 0.315 0.000 1.256 24 A CA -0.335 51.957 52.037 0.426 0.000 0.851 24 A CB 0.592 20.122 19.000 0.883 0.000 1.172 24 A HN 0.794 nan 8.150 nan 0.000 0.508 25 S N 0.368 116.256 115.700 0.313 0.000 2.726 25 S HA 0.730 5.199 4.470 -0.000 0.000 0.308 25 S C 1.045 175.836 174.600 0.319 0.000 1.115 25 S CA 0.183 58.504 58.200 0.201 0.000 0.965 25 S CB 1.447 64.709 63.200 0.103 0.000 1.145 25 S HN 2.182 nan 8.310 nan 0.000 0.532 26 G N 0.696 109.605 108.800 0.181 0.000 2.296 26 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.282 26 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.282 26 G C -0.216 174.855 174.900 0.284 0.000 1.014 26 G CA 1.300 46.499 45.100 0.165 0.000 0.812 26 G HN 1.227 nan 8.290 nan 0.000 0.508 27 F N -3.908 116.035 119.950 -0.012 0.000 2.770 27 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 27 F C -0.158 175.728 175.800 0.144 0.000 1.154 27 F CA -1.287 56.725 58.000 0.021 0.000 0.923 27 F CB 0.632 39.556 39.000 -0.128 0.000 1.301 27 F HN 0.473 nan 8.300 nan 0.000 0.449 28 T N 2.067 116.659 114.554 0.064 0.000 4.104 28 T HA 0.142 4.492 4.350 -0.000 0.000 0.285 28 T C 1.077 175.761 174.700 -0.027 0.000 1.346 28 T CA 0.086 62.181 62.100 -0.009 0.000 1.158 28 T CB -1.326 67.603 68.868 0.101 0.000 1.290 28 T HN 0.650 nan 8.240 nan 0.000 0.975 29 F N 3.773 123.275 119.950 -0.748 0.000 2.104 29 F HA -0.380 4.147 4.527 -0.001 0.000 0.289 29 F C 2.403 178.389 175.800 0.310 0.000 1.115 29 F CA 2.807 60.579 58.000 -0.380 0.000 1.273 29 F CB -0.976 37.843 39.000 -0.302 0.000 0.933 29 F HN 0.594 nan 8.300 nan 0.000 0.517 30 S N -0.930 115.017 115.700 0.411 0.000 2.453 30 S HA -0.299 4.171 4.470 -0.000 0.000 0.250 30 S C 1.798 176.525 174.600 0.212 0.000 1.044 30 S CA 1.546 59.899 58.200 0.255 0.000 1.010 30 S CB -0.644 62.629 63.200 0.121 0.000 0.793 30 S HN 0.534 nan 8.310 nan 0.000 0.493 31 S N -0.807 115.014 115.700 0.203 0.000 2.512 31 S HA 0.274 4.744 4.470 -0.000 0.000 0.216 31 S C -0.413 174.116 174.600 -0.118 0.000 1.006 31 S CA -0.239 57.949 58.200 -0.021 0.000 0.915 31 S CB 0.204 63.256 63.200 -0.247 0.000 0.824 31 S HN 0.511 nan 8.310 nan 0.000 0.497 32 Y N 1.437 121.784 120.300 0.078 0.000 2.341 32 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 32 Y C 0.850 176.552 175.900 -0.329 0.000 0.965 32 Y CA -1.684 56.369 58.100 -0.078 0.000 1.108 32 Y CB 0.272 38.678 38.460 -0.090 0.000 1.180 32 Y HN 0.058 nan 8.280 nan 0.000 0.458 33 G N 2.862 111.672 108.800 0.017 0.000 2.630 33 G HA2 0.336 4.296 3.960 -0.000 0.000 0.236 33 G HA3 0.336 4.296 3.960 -0.000 0.000 0.236 33 G C -0.485 174.226 174.900 -0.314 0.000 1.248 33 G CA -0.391 44.691 45.100 -0.029 0.000 0.844 33 G HN 0.569 nan 8.290 nan 0.000 0.588 34 M N 0.151 119.584 119.600 -0.278 0.000 2.572 34 M HA 0.385 4.865 4.480 -0.000 0.000 0.299 34 M C -0.601 175.582 176.300 -0.194 0.000 1.205 34 M CA -0.684 54.445 55.300 -0.285 0.000 0.876 34 M CB 2.659 34.960 32.600 -0.499 0.000 1.728 34 M HN 0.657 nan 8.290 nan 0.000 0.458 35 H N -0.678 118.283 119.070 -0.181 0.000 2.824 35 H HA 0.470 5.026 4.556 -0.000 0.000 0.345 35 H C -1.732 173.442 175.328 -0.256 0.000 1.252 35 H CA -0.603 55.408 56.048 -0.062 0.000 1.246 35 H CB 1.912 31.740 29.762 0.110 0.000 1.908 35 H HN 0.654 nan 8.280 nan 0.000 0.601 36 W N 0.728 122.087 121.300 0.098 0.000 2.830 36 W HA 0.462 5.122 4.660 0.000 0.000 0.335 36 W C -1.277 175.262 176.519 0.033 0.000 1.043 36 W CA -0.431 56.965 57.345 0.085 0.000 1.239 36 W CB 1.865 31.391 29.460 0.110 0.000 1.378 36 W HN 0.148 nan 8.180 nan 0.000 0.456 37 V N 4.167 124.317 119.914 0.394 0.000 2.876 37 V HA 0.632 4.751 4.120 -0.000 0.000 0.312 37 V C -0.267 176.069 176.094 0.403 0.000 1.085 37 V CA -1.236 61.276 62.300 0.353 0.000 0.945 37 V CB 2.155 34.181 31.823 0.338 0.000 1.017 37 V HN 0.580 nan 8.190 nan 0.000 0.428 38 R N 2.641 123.267 120.500 0.210 0.000 2.888 38 R HA 0.838 5.178 4.340 -0.000 0.000 0.266 38 R C -1.109 175.242 176.300 0.085 0.000 1.020 38 R CA -0.962 55.098 56.100 -0.067 0.000 0.963 38 R CB 2.276 32.203 30.300 -0.622 0.000 1.197 38 R HN 0.637 nan 8.270 nan 0.000 0.481 39 Q N 1.358 121.159 119.800 0.001 0.000 2.295 39 Q HA 0.473 4.813 4.340 -0.000 0.000 0.259 39 Q C -1.389 174.622 176.000 0.019 0.000 0.966 39 Q CA -0.533 55.329 55.803 0.098 0.000 0.763 39 Q CB 2.163 31.069 28.738 0.280 0.000 1.283 39 Q HN 0.842 nan 8.270 nan 0.000 0.445 40 A N 4.454 127.291 122.820 0.028 0.000 2.310 40 A HA 0.678 4.998 4.320 -0.000 0.000 0.260 40 A C -2.397 175.218 177.584 0.052 0.000 1.112 40 A CA -1.014 51.043 52.037 0.035 0.000 0.804 40 A CB -0.050 18.976 19.000 0.044 0.000 1.081 40 A HN 0.607 nan 8.150 nan 0.000 0.499 41 P HA 0.428 nan 4.420 nan 0.000 0.286 41 P C 0.689 178.026 177.300 0.062 0.000 1.261 41 P CA 1.001 64.139 63.100 0.062 0.000 0.821 41 P CB 1.178 32.922 31.700 0.072 0.000 1.013 42 G N 0.778 109.610 108.800 0.055 0.000 2.205 42 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.269 42 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.269 42 G C 0.238 175.165 174.900 0.045 0.000 0.977 42 G CA 0.488 45.618 45.100 0.050 0.000 0.652 42 G HN 0.558 nan 8.290 nan 0.000 0.539 43 K N -0.791 119.638 120.400 0.048 0.000 2.399 43 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 43 K C 0.858 177.487 176.600 0.050 0.000 1.049 43 K CA -0.394 55.920 56.287 0.045 0.000 0.890 43 K CB 1.358 33.887 32.500 0.047 0.000 1.430 43 K HN 0.217 nan 8.250 nan 0.000 0.459 44 G N 0.285 109.115 108.800 0.050 0.000 2.509 44 G HA2 0.450 4.410 3.960 -0.000 0.000 0.269 44 G HA3 0.450 4.410 3.960 -0.000 0.000 0.269 44 G C -0.483 174.470 174.900 0.090 0.000 1.416 44 G CA -0.721 44.414 45.100 0.059 0.000 1.052 44 G HN 0.311 nan 8.290 nan 0.000 0.542 45 L N 0.281 121.567 121.223 0.105 0.000 2.275 45 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 45 L C 0.078 177.057 176.870 0.183 0.000 1.046 45 L CA -0.526 54.417 54.840 0.172 0.000 0.805 45 L CB 1.319 43.492 42.059 0.190 0.000 1.193 45 L HN 0.780 nan 8.230 nan 0.000 0.426 46 E N 2.167 122.487 120.200 0.200 0.000 2.288 46 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 46 E C -1.617 175.161 176.600 0.296 0.000 0.885 46 E CA -0.939 55.590 56.400 0.215 0.000 0.767 46 E CB 1.614 31.401 29.700 0.145 0.000 1.220 46 E HN 0.494 nan 8.360 nan 0.000 0.427 47 W N 4.475 125.857 121.300 0.136 0.000 2.287 47 W HA 0.331 4.991 4.660 -0.000 0.000 0.313 47 W C -0.351 176.276 176.519 0.180 0.000 1.267 47 W CA -0.241 57.206 57.345 0.169 0.000 1.201 47 W CB 1.365 30.913 29.460 0.147 0.000 1.196 47 W HN 0.473 nan 8.180 nan 0.000 0.536 48 V N 4.651 124.343 119.914 -0.370 0.000 2.627 48 V HA 0.463 4.582 4.120 -0.000 0.000 0.239 48 V C 0.727 176.436 176.094 -0.642 0.000 1.077 48 V CA 0.966 63.060 62.300 -0.343 0.000 1.103 48 V CB -0.604 31.212 31.823 -0.011 0.000 0.802 48 V HN 0.670 nan 8.190 nan 0.000 0.482 49 A N -0.875 121.460 122.820 -0.809 0.000 2.610 49 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 49 A C -1.803 175.590 177.584 -0.319 0.000 1.086 49 A CA -0.260 51.455 52.037 -0.536 0.000 0.677 49 A CB 2.104 21.216 19.000 0.186 0.000 1.278 49 A HN 0.240 nan 8.150 nan 0.000 0.414 50 V N 1.223 121.102 119.914 -0.057 0.000 2.971 50 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 50 V C -1.573 174.529 176.094 0.012 0.000 1.130 50 V CA -0.526 61.790 62.300 0.027 0.000 0.964 50 V CB 1.822 33.771 31.823 0.209 0.000 1.029 50 V HN 1.124 nan 8.190 nan 0.000 0.427 51 I N 4.693 125.263 120.570 0.000 0.000 2.610 51 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 51 I C 0.162 176.352 176.117 0.122 0.000 1.163 51 I CA -0.230 61.107 61.300 0.062 0.000 1.044 51 I CB 2.398 40.462 38.000 0.107 0.000 1.251 51 I HN 0.886 nan 8.210 nan 0.000 0.424 52 S N 5.312 121.079 115.700 0.112 0.000 2.573 52 S HA 0.053 4.523 4.470 -0.000 0.000 0.277 52 S C 0.469 175.209 174.600 0.234 0.000 1.346 52 S CA 0.150 58.439 58.200 0.149 0.000 1.034 52 S CB 0.426 63.685 63.200 0.099 0.000 0.879 52 S HN 0.690 nan 8.310 nan 0.000 0.528 53 Y N 0.754 121.043 120.300 -0.019 0.000 2.490 53 Y HA 0.055 4.604 4.550 -0.000 0.000 0.281 53 Y C 1.308 177.221 175.900 0.021 0.000 1.174 53 Y CA 0.149 58.228 58.100 -0.035 0.000 1.295 53 Y CB 0.078 38.490 38.460 -0.079 0.000 1.062 53 Y HN 0.868 nan 8.280 nan 0.000 0.522 54 D N -2.753 117.692 120.400 0.074 0.000 2.360 54 D HA 0.195 4.835 4.640 -0.000 0.000 0.210 54 D C 1.742 178.049 176.300 0.012 0.000 1.047 54 D CA 0.825 54.847 54.000 0.037 0.000 0.854 54 D CB 0.488 41.310 40.800 0.038 0.000 0.936 54 D HN 0.196 nan 8.370 nan 0.000 0.514 55 G N 0.018 108.822 108.800 0.007 0.000 2.352 55 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.204 55 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.204 55 G C 0.758 175.667 174.900 0.015 0.000 1.004 55 G CA 0.096 45.199 45.100 0.003 0.000 0.648 55 G HN 0.413 nan 8.290 nan 0.000 0.491 56 S N 1.144 116.853 115.700 0.015 0.000 2.525 56 S HA 0.546 5.015 4.470 -0.000 0.000 0.242 56 S C -0.168 174.421 174.600 -0.018 0.000 1.164 56 S CA -0.465 57.736 58.200 0.002 0.000 1.154 56 S CB 0.422 63.624 63.200 0.002 0.000 0.875 56 S HN 0.436 nan 8.310 nan 0.000 0.482 57 N N 1.853 120.542 118.700 -0.019 0.000 2.335 57 N HA 0.602 5.342 4.740 -0.000 0.000 0.304 57 N C -0.877 174.548 175.510 -0.142 0.000 1.135 57 N CA -0.656 52.355 53.050 -0.065 0.000 0.817 57 N CB 1.156 39.662 38.487 0.032 0.000 1.294 57 N HN 0.127 nan 8.380 nan 0.000 0.497 58 K N 1.686 121.880 120.400 -0.343 0.000 2.707 58 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 58 K C -1.778 174.400 176.600 -0.704 0.000 1.105 58 K CA -0.370 55.636 56.287 -0.467 0.000 1.018 58 K CB 0.942 33.221 32.500 -0.369 0.000 1.315 58 K HN 0.515 nan 8.250 nan 0.000 0.495 59 Y N 1.330 121.433 120.300 -0.329 0.000 2.425 59 Y HA 0.492 5.042 4.550 -0.000 0.000 0.344 59 Y C -0.633 175.113 175.900 -0.256 0.000 0.969 59 Y CA -0.841 57.189 58.100 -0.117 0.000 1.052 59 Y CB 1.635 40.209 38.460 0.189 0.000 1.215 59 Y HN 0.348 nan 8.280 nan 0.000 0.451 60 Y N 0.496 120.946 120.300 0.250 0.000 2.576 60 Y HA 0.730 5.280 4.550 -0.000 0.000 0.346 60 Y C 0.180 176.137 175.900 0.095 0.000 1.018 60 Y CA -1.685 56.425 58.100 0.017 0.000 1.050 60 Y CB 1.351 39.806 38.460 -0.009 0.000 1.280 60 Y HN 0.685 nan 8.280 nan 0.000 0.474 61 A N 0.659 123.561 122.820 0.137 0.000 2.386 61 A HA 0.164 4.484 4.320 -0.000 0.000 0.246 61 A C 0.652 178.310 177.584 0.123 0.000 1.089 61 A CA -0.094 52.055 52.037 0.188 0.000 0.790 61 A CB 0.071 19.123 19.000 0.087 0.000 1.042 61 A HN 0.858 nan 8.150 nan 0.000 0.497 62 D N 0.368 120.836 120.400 0.113 0.000 2.277 62 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 62 D C 1.883 178.179 176.300 -0.005 0.000 0.962 62 D CA 1.639 55.679 54.000 0.066 0.000 0.865 62 D CB -0.115 40.729 40.800 0.074 0.000 0.939 62 D HN 0.597 nan 8.370 nan 0.000 0.510 63 S N -0.024 115.657 115.700 -0.032 0.000 2.660 63 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 63 S C 1.538 176.005 174.600 -0.222 0.000 0.963 63 S CA 0.171 58.319 58.200 -0.086 0.000 0.932 63 S CB -0.136 63.029 63.200 -0.059 0.000 0.775 63 S HN 0.196 nan 8.310 nan 0.000 0.531 64 V N -3.951 115.787 119.914 -0.293 0.000 3.382 64 V HA 0.431 4.551 4.120 -0.000 0.000 0.296 64 V C 0.150 176.037 176.094 -0.345 0.000 1.529 64 V CA -0.857 61.094 62.300 -0.581 0.000 1.048 64 V CB -0.760 30.471 31.823 -0.986 0.000 0.878 64 V HN 0.155 nan 8.190 nan 0.000 0.442 65 K N 2.055 122.348 120.400 -0.178 0.000 2.511 65 K HA 0.294 4.614 4.320 -0.000 0.000 0.277 65 K C 1.484 178.026 176.600 -0.097 0.000 1.025 65 K CA 1.491 57.718 56.287 -0.100 0.000 1.112 65 K CB -0.016 32.473 32.500 -0.018 0.000 0.859 65 K HN 0.866 nan 8.250 nan 0.000 0.485 66 G N 3.325 112.057 108.800 -0.113 0.000 2.205 66 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 66 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 66 G C 0.816 175.687 174.900 -0.048 0.000 0.977 66 G CA 1.087 46.145 45.100 -0.070 0.000 0.652 66 G HN 0.747 nan 8.290 nan 0.000 0.539 67 R N -1.710 118.778 120.500 -0.021 0.000 2.225 67 R HA 0.381 4.721 4.340 -0.000 0.000 0.194 67 R C 0.221 176.655 176.300 0.223 0.000 0.949 67 R CA 0.225 56.398 56.100 0.123 0.000 1.088 67 R CB 0.349 30.796 30.300 0.246 0.000 1.106 67 R HN 0.268 nan 8.270 nan 0.000 0.566 68 F N 0.781 120.533 119.950 -0.329 0.000 2.458 68 F HA 0.401 4.927 4.527 -0.001 0.000 0.330 68 F C 0.498 176.009 175.800 -0.481 0.000 1.082 68 F CA -1.536 56.246 58.000 -0.364 0.000 0.995 68 F CB 1.862 40.652 39.000 -0.350 0.000 1.170 68 F HN -0.227 nan 8.300 nan 0.000 0.478 69 T N 1.751 116.261 114.554 -0.073 0.000 2.949 69 T HA 0.562 4.912 4.350 -0.000 0.000 0.300 69 T C -0.740 174.095 174.700 0.225 0.000 0.988 69 T CA -0.598 61.549 62.100 0.079 0.000 0.993 69 T CB 0.798 69.696 68.868 0.050 0.000 0.984 69 T HN 0.620 nan 8.240 nan 0.000 0.442 70 I N 3.565 124.414 120.570 0.465 0.000 2.575 70 I HA 0.603 4.773 4.170 -0.000 0.000 0.285 70 I C 0.052 176.364 176.117 0.324 0.000 1.085 70 I CA 0.233 61.775 61.300 0.403 0.000 1.403 70 I CB 1.135 39.384 38.000 0.416 0.000 1.409 70 I HN 0.855 nan 8.210 nan 0.000 0.557 71 S N 6.490 122.421 115.700 0.384 0.000 2.618 71 S HA 0.789 5.259 4.470 -0.000 0.000 0.277 71 S C -1.175 173.669 174.600 0.405 0.000 1.138 71 S CA -0.830 57.592 58.200 0.371 0.000 0.844 71 S CB 1.467 64.891 63.200 0.373 0.000 1.127 71 S HN 0.795 nan 8.310 nan 0.000 0.474 72 R N 1.170 121.869 120.500 0.332 0.000 2.707 72 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 72 R C -2.015 174.410 176.300 0.209 0.000 1.011 72 R CA -0.901 55.328 56.100 0.215 0.000 0.893 72 R CB 1.307 31.636 30.300 0.048 0.000 1.233 72 R HN 0.473 nan 8.270 nan 0.000 0.464 73 D N 1.084 121.552 120.400 0.114 0.000 2.735 73 D HA 0.145 4.785 4.640 -0.000 0.000 0.291 73 D C -0.277 175.942 176.300 -0.135 0.000 1.205 73 D CA -0.294 53.733 54.000 0.046 0.000 0.777 73 D CB 0.672 41.547 40.800 0.125 0.000 1.234 73 D HN 0.550 nan 8.370 nan 0.000 0.520 74 N N 0.113 118.768 118.700 -0.076 0.000 2.242 74 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 74 N C 1.773 177.153 175.510 -0.216 0.000 1.005 74 N CA 1.347 54.313 53.050 -0.139 0.000 0.877 74 N CB 0.118 38.606 38.487 0.001 0.000 0.983 74 N HN 0.416 nan 8.380 nan 0.000 0.439 75 S N -0.341 115.273 115.700 -0.143 0.000 2.489 75 S HA 0.062 4.531 4.470 -0.000 0.000 0.228 75 S C 1.236 175.739 174.600 -0.161 0.000 0.995 75 S CA 0.492 58.619 58.200 -0.122 0.000 0.934 75 S CB 0.180 63.342 63.200 -0.065 0.000 0.771 75 S HN 0.229 nan 8.310 nan 0.000 0.522 76 K N 0.889 121.161 120.400 -0.214 0.000 2.438 76 K HA 0.316 4.635 4.320 -0.000 0.000 0.205 76 K C -0.227 176.166 176.600 -0.345 0.000 1.033 76 K CA -0.194 55.970 56.287 -0.206 0.000 1.089 76 K CB -0.047 32.398 32.500 -0.092 0.000 0.857 76 K HN 0.373 nan 8.250 nan 0.000 0.522 77 N N 2.073 120.380 118.700 -0.655 0.000 2.693 77 N HA -0.165 4.574 4.740 -0.000 0.000 0.249 77 N C -0.697 174.378 175.510 -0.726 0.000 1.119 77 N CA 1.184 53.646 53.050 -0.979 0.000 0.717 77 N CB -0.698 37.508 38.487 -0.470 0.000 1.071 77 N HN 0.420 nan 8.380 nan 0.000 0.555 78 T N -1.995 112.206 114.554 -0.589 0.000 2.907 78 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 78 T C -0.447 174.127 174.700 -0.210 0.000 1.043 78 T CA -0.940 60.992 62.100 -0.281 0.000 1.003 78 T CB 2.848 71.520 68.868 -0.328 0.000 1.084 78 T HN 0.189 nan 8.240 nan 0.000 0.483 79 L N 2.006 123.154 121.223 -0.125 0.000 2.342 79 L HA 0.776 5.115 4.340 -0.000 0.000 0.271 79 L C -1.699 175.075 176.870 -0.159 0.000 1.008 79 L CA -0.871 53.940 54.840 -0.048 0.000 0.818 79 L CB 1.429 43.553 42.059 0.108 0.000 1.296 79 L HN 0.834 nan 8.230 nan 0.000 0.427 80 Y N 3.989 124.537 120.300 0.413 0.000 2.598 80 Y HA 0.726 5.276 4.550 -0.000 0.000 0.340 80 Y C -0.895 175.282 175.900 0.461 0.000 1.038 80 Y CA -0.970 57.371 58.100 0.401 0.000 1.100 80 Y CB 2.002 40.578 38.460 0.193 0.000 1.281 80 Y HN 0.467 nan 8.280 nan 0.000 0.488 81 L N 2.457 123.840 121.223 0.267 0.000 2.620 81 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 81 L C -1.403 175.276 176.870 -0.319 0.000 0.978 81 L CA -0.551 54.135 54.840 -0.258 0.000 0.897 81 L CB 1.504 42.756 42.059 -1.345 0.000 1.207 81 L HN 0.631 nan 8.230 nan 0.000 0.425 82 Q N 5.025 124.687 119.800 -0.230 0.000 2.423 82 Q HA 0.463 4.803 4.340 -0.000 0.000 0.235 82 Q C -1.005 174.662 176.000 -0.555 0.000 1.100 82 Q CA 0.241 55.861 55.803 -0.305 0.000 0.908 82 Q CB 0.583 29.210 28.738 -0.185 0.000 1.312 82 Q HN 0.679 nan 8.270 nan 0.000 0.497 83 M N 3.736 122.841 119.600 -0.825 0.000 2.156 83 M HA 0.309 4.789 4.480 -0.000 0.000 0.345 83 M C -0.368 175.473 176.300 -0.766 0.000 1.398 83 M CA -0.158 54.276 55.300 -1.445 0.000 1.148 83 M CB 0.510 32.228 32.600 -1.470 0.000 1.663 83 M HN 0.424 nan 8.290 nan 0.000 0.464 84 N N 0.665 119.028 118.700 -0.563 0.000 2.432 84 N HA 0.249 4.989 4.740 -0.000 0.000 0.292 84 N C -0.220 175.234 175.510 -0.093 0.000 1.193 84 N CA -0.336 52.572 53.050 -0.237 0.000 0.878 84 N CB 1.845 40.243 38.487 -0.148 0.000 1.252 84 N HN 0.664 nan 8.380 nan 0.000 0.520 85 S N 0.273 115.941 115.700 -0.054 0.000 3.447 85 S HA -0.190 4.280 4.470 -0.000 0.000 0.371 85 S C -0.166 174.458 174.600 0.039 0.000 0.951 85 S CA -0.031 58.166 58.200 -0.004 0.000 1.269 85 S CB -1.527 61.680 63.200 0.012 0.000 0.919 85 S HN 0.347 nan 8.310 nan 0.000 0.516 86 L N 2.898 124.130 121.223 0.015 0.000 2.455 86 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 86 L C 1.331 178.242 176.870 0.068 0.000 1.174 86 L CA 0.239 55.117 54.840 0.062 0.000 0.869 86 L CB 0.344 42.408 42.059 0.010 0.000 1.130 86 L HN 0.394 nan 8.230 nan 0.000 0.474 87 R N 1.694 122.253 120.500 0.098 0.000 2.719 87 R HA 0.548 4.888 4.340 -0.000 0.000 0.233 87 R C 0.902 177.249 176.300 0.079 0.000 1.257 87 R CA -0.270 55.871 56.100 0.068 0.000 1.109 87 R CB 0.781 31.116 30.300 0.058 0.000 1.447 87 R HN 0.723 nan 8.270 nan 0.000 0.537 88 A N 1.070 123.925 122.820 0.058 0.000 1.841 88 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 88 A C 1.839 179.474 177.584 0.085 0.000 1.195 88 A CA 1.859 53.935 52.037 0.064 0.000 0.611 88 A CB -0.876 18.144 19.000 0.033 0.000 0.835 88 A HN 0.893 nan 8.150 nan 0.000 0.443 89 E N 0.284 120.524 120.200 0.067 0.000 2.370 89 E HA -0.272 4.078 4.350 -0.000 0.000 0.205 89 E C 0.590 177.248 176.600 0.096 0.000 1.037 89 E CA 1.627 58.067 56.400 0.067 0.000 0.845 89 E CB -0.554 29.172 29.700 0.044 0.000 0.753 89 E HN 0.596 nan 8.360 nan 0.000 0.507 90 D N 0.616 121.103 120.400 0.146 0.000 2.323 90 D HA -0.066 4.574 4.640 -0.000 0.000 0.209 90 D C 0.475 176.942 176.300 0.278 0.000 0.973 90 D CA 0.844 54.995 54.000 0.252 0.000 0.874 90 D CB -0.292 40.718 40.800 0.350 0.000 0.930 90 D HN 0.140 nan 8.370 nan 0.000 0.521 91 T N 0.701 115.372 114.554 0.195 0.000 2.708 91 T HA 0.314 4.664 4.350 -0.000 0.000 0.271 91 T C -0.226 174.559 174.700 0.142 0.000 0.985 91 T CA 0.116 62.328 62.100 0.186 0.000 1.229 91 T CB -0.323 68.641 68.868 0.160 0.000 0.934 91 T HN 0.226 nan 8.240 nan 0.000 0.522 92 A N 4.224 127.132 122.820 0.147 0.000 2.490 92 A HA 0.550 4.870 4.320 -0.000 0.000 0.292 92 A C -1.030 176.530 177.584 -0.039 0.000 1.047 92 A CA -0.808 51.225 52.037 -0.008 0.000 0.632 92 A CB 0.758 19.657 19.000 -0.167 0.000 1.323 92 A HN 0.682 nan 8.150 nan 0.000 0.448 93 V N 0.715 120.539 119.914 -0.151 0.000 2.432 93 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 93 V C -0.856 174.990 176.094 -0.413 0.000 1.043 93 V CA -0.076 62.107 62.300 -0.195 0.000 0.925 93 V CB 0.160 31.827 31.823 -0.260 0.000 0.985 93 V HN 0.639 nan 8.190 nan 0.000 0.466 94 Y N 3.981 124.189 120.300 -0.153 0.000 2.330 94 Y HA 0.630 5.180 4.550 -0.001 0.000 0.336 94 Y C -0.331 175.591 175.900 0.036 0.000 1.036 94 Y CA -0.377 57.744 58.100 0.036 0.000 1.125 94 Y CB 1.451 40.017 38.460 0.176 0.000 1.194 94 Y HN 0.565 nan 8.280 nan 0.000 0.469 95 Y N 1.536 122.129 120.300 0.488 0.000 2.429 95 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 95 Y C -0.108 175.869 175.900 0.130 0.000 1.004 95 Y CA -1.626 56.672 58.100 0.330 0.000 1.075 95 Y CB 1.239 39.930 38.460 0.385 0.000 1.214 95 Y HN 0.650 nan 8.280 nan 0.000 0.455 96 c N 0.744 119.332 118.600 -0.018 0.000 2.341 96 c HA 0.998 5.568 4.570 -0.000 0.000 0.338 96 c C 0.276 174.158 174.090 -0.348 0.000 1.257 96 c CA -0.694 55.328 56.329 -0.512 0.000 1.883 96 c CB -0.208 41.806 42.510 -0.826 0.000 2.334 96 c HN 1.005 nan 8.230 nan 0.000 0.524 97 A N 2.963 125.509 122.820 -0.457 0.000 2.344 97 A HA 0.849 5.169 4.320 -0.000 0.000 0.307 97 A C -0.602 176.748 177.584 -0.390 0.000 1.151 97 A CA -0.643 51.054 52.037 -0.566 0.000 0.842 97 A CB 1.061 19.461 19.000 -0.999 0.000 1.350 97 A HN 0.856 nan 8.150 nan 0.000 0.459 98 K N 1.315 121.483 120.400 -0.385 0.000 2.367 98 K HA 0.234 4.554 4.320 -0.000 0.000 0.263 98 K C -1.290 175.187 176.600 -0.204 0.000 1.000 98 K CA -0.308 55.771 56.287 -0.347 0.000 0.891 98 K CB 1.021 33.261 32.500 -0.434 0.000 1.117 98 K HN 0.857 nan 8.250 nan 0.000 0.443 99 D N 1.916 122.280 120.400 -0.060 0.000 2.443 99 D HA 0.098 4.737 4.640 -0.000 0.000 0.239 99 D C 0.663 177.010 176.300 0.077 0.000 1.136 99 D CA 0.518 54.565 54.000 0.078 0.000 0.879 99 D CB 0.768 41.684 40.800 0.194 0.000 1.195 99 D HN 0.572 nan 8.370 nan 0.000 0.443 110 G N 1.384 110.182 108.800 -0.003 0.000 2.131 110 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 110 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 110 G C 0.142 174.954 174.900 -0.146 0.000 1.000 110 G CA 0.444 45.479 45.100 -0.109 0.000 0.680 110 G HN 1.430 nan 8.290 nan 0.000 0.514 111 L N 1.071 122.234 121.223 -0.100 0.000 3.017 111 L HA 0.662 5.002 4.340 -0.000 0.000 0.255 111 L C 0.911 177.741 176.870 -0.067 0.000 1.247 111 L CA -0.907 53.890 54.840 -0.072 0.000 1.038 111 L CB -0.154 41.883 42.059 -0.036 0.000 1.380 111 L HN 0.245 nan 8.230 nan 0.000 0.548 112 L N 1.957 123.091 121.223 -0.148 0.000 4.422 112 L HA -0.238 4.102 4.340 -0.000 0.000 0.545 112 L C 0.825 177.700 176.870 0.009 0.000 1.042 112 L CA 1.128 55.877 54.840 -0.151 0.000 0.533 112 L CB -0.117 41.844 42.059 -0.164 0.000 0.674 112 L HN 0.555 nan 8.230 nan 0.000 1.072 113 D N 1.087 121.465 120.400 -0.037 0.000 2.473 113 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 113 D C -0.045 176.174 176.300 -0.135 0.000 1.106 113 D CA 0.232 54.196 54.000 -0.061 0.000 0.854 113 D CB 0.406 41.162 40.800 -0.073 0.000 1.192 113 D HN 0.421 nan 8.370 nan 0.000 0.503 114 Y N -0.124 120.133 120.300 -0.072 0.000 2.346 114 Y HA 0.385 4.934 4.550 -0.000 0.000 0.332 114 Y C -1.094 174.788 175.900 -0.031 0.000 0.985 114 Y CA -1.080 56.982 58.100 -0.062 0.000 1.112 114 Y CB 1.400 39.684 38.460 -0.294 0.000 1.170 114 Y HN -0.210 nan 8.280 nan 0.000 0.447 115 W N 1.624 122.907 121.300 -0.028 0.000 2.706 115 W HA 0.747 5.407 4.660 -0.001 0.000 0.346 115 W C 0.195 176.720 176.519 0.011 0.000 1.071 115 W CA -1.452 55.866 57.345 -0.045 0.000 1.206 115 W CB 1.556 30.936 29.460 -0.133 0.000 1.413 115 W HN 0.654 nan 8.180 nan 0.000 0.542 116 G N 0.271 109.238 108.800 0.277 0.000 2.434 116 G HA2 0.358 4.318 3.960 -0.000 0.000 0.330 116 G HA3 0.358 4.318 3.960 -0.000 0.000 0.330 116 G C 0.448 175.545 174.900 0.329 0.000 1.155 116 G CA -0.610 44.626 45.100 0.225 0.000 0.917 116 G HN 0.613 nan 8.290 nan 0.000 0.493 117 Q N 0.368 120.323 119.800 0.258 0.000 2.135 117 Q HA 0.238 4.577 4.340 -0.000 0.000 0.204 117 Q C 1.071 177.314 176.000 0.405 0.000 0.981 117 Q CA 0.819 56.801 55.803 0.299 0.000 0.856 117 Q CB -0.180 28.667 28.738 0.183 0.000 0.902 117 Q HN 1.386 nan 8.270 nan 0.000 0.425 118 G N -0.566 108.406 108.800 0.287 0.000 2.406 118 G HA2 0.037 3.997 3.960 -0.000 0.000 0.680 118 G HA3 0.037 3.997 3.960 -0.000 0.000 0.680 118 G C -1.335 173.621 174.900 0.092 0.000 1.338 118 G CA -0.334 44.842 45.100 0.126 0.000 0.941 118 G HN 0.171 nan 8.290 nan 0.000 0.633 119 T N -0.051 114.553 114.554 0.084 0.000 2.879 119 T HA 0.589 4.938 4.350 -0.000 0.000 0.290 119 T C -0.440 174.323 174.700 0.105 0.000 0.993 119 T CA -0.385 61.781 62.100 0.110 0.000 0.975 119 T CB 1.192 70.153 68.868 0.156 0.000 0.981 119 T HN 1.192 nan 8.240 nan 0.000 0.439 120 L N 5.698 126.969 121.223 0.081 0.000 2.371 120 L HA 0.719 5.058 4.340 -0.000 0.000 0.272 120 L C -0.857 176.091 176.870 0.130 0.000 1.124 120 L CA 0.010 54.904 54.840 0.090 0.000 0.816 120 L CB 1.223 43.313 42.059 0.052 0.000 1.129 120 L HN 0.477 nan 8.230 nan 0.000 0.448 121 V N 3.743 123.771 119.914 0.190 0.000 2.398 121 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 121 V C -0.280 175.926 176.094 0.187 0.000 1.014 121 V CA -0.553 61.855 62.300 0.181 0.000 0.838 121 V CB 1.297 33.241 31.823 0.202 0.000 1.018 121 V HN 0.839 nan 8.190 nan 0.000 0.432 122 T N 4.303 118.950 114.554 0.154 0.000 2.799 122 T HA 0.614 4.964 4.350 -0.000 0.000 0.286 122 T C -0.196 174.633 174.700 0.215 0.000 0.973 122 T CA -0.363 61.848 62.100 0.185 0.000 1.035 122 T CB 1.731 70.693 68.868 0.158 0.000 0.932 122 T HN 0.311 nan 8.240 nan 0.000 0.469 123 V N 2.865 122.908 119.914 0.215 0.000 2.444 123 V HA 0.786 4.906 4.120 -0.000 0.000 0.294 123 V C -0.070 176.120 176.094 0.159 0.000 1.022 123 V CA -0.532 61.871 62.300 0.171 0.000 0.850 123 V CB 1.509 33.407 31.823 0.125 0.000 0.992 123 V HN 0.939 nan 8.190 nan 0.000 0.426 124 S N 2.423 118.189 115.700 0.110 0.000 2.588 124 S HA 0.490 4.960 4.470 -0.000 0.000 0.269 124 S C 0.770 175.274 174.600 -0.160 0.000 1.157 124 S CA 0.221 58.379 58.200 -0.071 0.000 0.824 124 S CB 2.201 65.252 63.200 -0.247 0.000 1.126 124 S HN 0.903 nan 8.310 nan 0.000 0.464 125 S N 1.511 117.078 115.700 -0.221 0.000 2.483 125 S HA 0.467 4.937 4.470 -0.000 0.000 0.221 125 S C 0.904 175.375 174.600 -0.215 0.000 1.030 125 S CA 0.361 58.459 58.200 -0.169 0.000 0.925 125 S CB -0.356 62.774 63.200 -0.116 0.000 0.795 125 S HN 1.115 nan 8.310 nan 0.000 0.511 126 A N 1.956 124.557 122.820 -0.366 0.000 2.304 126 A HA 0.685 5.005 4.320 -0.000 0.000 0.271 126 A C 0.430 177.848 177.584 -0.276 0.000 1.091 126 A CA -0.498 51.363 52.037 -0.293 0.000 0.812 126 A CB 0.316 19.142 19.000 -0.290 0.000 1.056 126 A HN 0.368 nan 8.150 nan 0.000 0.489 127 S N -0.028 115.659 115.700 -0.023 0.000 2.632 127 S HA 0.450 4.920 4.470 -0.000 0.000 0.267 127 S C -0.007 174.849 174.600 0.427 0.000 1.276 127 S CA -0.334 57.980 58.200 0.191 0.000 0.998 127 S CB 0.200 63.496 63.200 0.160 0.000 0.953 127 S HN 0.454 nan 8.310 nan 0.000 0.547 128 F N 1.747 121.901 119.950 0.341 0.000 2.650 128 F HA 0.110 4.636 4.527 -0.001 0.000 0.355 128 F C 0.847 176.834 175.800 0.312 0.000 1.163 128 F CA 0.827 59.069 58.000 0.403 0.000 1.374 128 F CB 0.421 39.559 39.000 0.230 0.000 1.065 128 F HN 0.440 nan 8.300 nan 0.000 0.616 129 K N 1.908 122.602 120.400 0.489 0.000 2.594 129 K HA 0.325 4.645 4.320 -0.000 0.000 0.262 129 K C -0.705 176.092 176.600 0.328 0.000 0.954 129 K CA -0.518 55.980 56.287 0.352 0.000 0.917 129 K CB 0.804 33.458 32.500 0.256 0.000 1.343 129 K HN 0.726 nan 8.250 nan 0.000 0.428 130 G N 3.866 112.837 108.800 0.285 0.000 2.544 130 G HA2 0.337 4.297 3.960 -0.000 0.000 0.242 130 G HA3 0.337 4.297 3.960 -0.000 0.000 0.242 130 G C -2.320 172.606 174.900 0.043 0.000 1.247 130 G CA -0.800 44.421 45.100 0.201 0.000 0.840 130 G HN 0.453 nan 8.290 nan 0.000 0.578 131 P HA 0.286 nan 4.420 nan 0.000 0.278 131 P C -0.629 176.608 177.300 -0.104 0.000 1.258 131 P CA -0.506 62.558 63.100 -0.060 0.000 0.811 131 P CB 1.636 33.218 31.700 -0.196 0.000 1.063 132 S N 0.282 115.897 115.700 -0.141 0.000 2.438 132 S HA 0.330 4.800 4.470 -0.000 0.000 0.316 132 S C -0.086 174.143 174.600 -0.617 0.000 1.084 132 S CA -0.568 57.410 58.200 -0.370 0.000 1.107 132 S CB 0.379 63.388 63.200 -0.319 0.000 0.981 132 S HN 0.161 nan 8.310 nan 0.000 0.466 133 V N 5.323 124.884 119.914 -0.589 0.000 2.407 133 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 133 V C -0.666 175.064 176.094 -0.607 0.000 1.037 133 V CA -0.318 61.703 62.300 -0.464 0.000 0.900 133 V CB 0.269 31.939 31.823 -0.256 0.000 0.983 133 V HN 0.677 nan 8.190 nan 0.000 0.459 134 F N 5.481 125.444 119.950 0.022 0.000 2.575 134 F HA 0.764 5.291 4.527 0.000 0.000 0.330 134 F C -2.395 173.435 175.800 0.049 0.000 1.056 134 F CA -2.663 55.356 58.000 0.033 0.000 0.964 134 F CB 1.952 40.974 39.000 0.036 0.000 1.258 134 F HN 0.298 nan 8.300 nan 0.000 0.484 135 P HA 0.531 nan 4.420 nan 0.000 0.287 135 P C -0.477 176.930 177.300 0.179 0.000 1.290 135 P CA -0.453 62.767 63.100 0.200 0.000 0.889 135 P CB 1.879 33.678 31.700 0.166 0.000 1.190 136 L N 0.324 121.651 121.223 0.173 0.000 2.591 136 L HA 0.846 5.186 4.340 -0.000 0.000 0.197 136 L C 0.660 177.593 176.870 0.105 0.000 1.537 136 L CA -0.362 54.554 54.840 0.127 0.000 3.045 136 L CB -0.391 41.744 42.059 0.126 0.000 2.859 136 L HN 0.470 nan 8.230 nan 0.000 0.957 148 A N 1.041 123.840 122.820 -0.035 0.000 2.264 148 A HA 0.958 5.278 4.320 -0.000 0.000 0.304 148 A C 0.370 177.901 177.584 -0.087 0.000 1.100 148 A CA -0.223 51.788 52.037 -0.044 0.000 0.839 148 A CB 0.538 19.522 19.000 -0.026 0.000 1.121 148 A HN 1.888 nan 8.150 nan 0.000 0.496 149 A N 0.719 123.493 122.820 -0.077 0.000 2.356 149 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 149 A C -0.602 176.923 177.584 -0.099 0.000 1.075 149 A CA -0.390 51.584 52.037 -0.106 0.000 0.746 149 A CB 0.646 19.616 19.000 -0.050 0.000 1.221 149 A HN 0.753 nan 8.150 nan 0.000 0.443 150 L N 1.368 122.483 121.223 -0.180 0.000 2.422 150 L HA 1.011 5.351 4.340 -0.000 0.000 0.263 150 L C 0.783 177.626 176.870 -0.046 0.000 1.110 150 L CA -0.158 54.619 54.840 -0.104 0.000 1.065 150 L CB 1.369 43.314 42.059 -0.190 0.000 1.701 150 L HN 1.237 nan 8.230 nan 0.000 0.548 151 G N -1.515 107.395 108.800 0.184 0.000 2.353 151 G HA2 0.311 4.271 3.960 -0.000 0.000 0.308 151 G HA3 0.311 4.271 3.960 -0.000 0.000 0.308 151 G C -2.195 173.007 174.900 0.503 0.000 1.418 151 G CA -0.701 44.666 45.100 0.444 0.000 0.966 151 G HN 0.633 nan 8.290 nan 0.000 0.638 152 c N -0.412 118.457 118.600 0.449 0.000 2.634 152 c HA 0.783 5.353 4.570 -0.000 0.000 0.313 152 c C -0.029 174.178 174.090 0.195 0.000 1.198 152 c CA -0.512 55.952 56.329 0.226 0.000 1.605 152 c CB 1.230 43.760 42.510 0.033 0.000 2.196 152 c HN 0.881 nan 8.230 nan 0.000 0.486 153 L N 3.825 125.157 121.223 0.182 0.000 2.283 153 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 153 L C -0.531 176.429 176.870 0.150 0.000 1.033 153 L CA 0.031 54.984 54.840 0.189 0.000 0.848 153 L CB 0.790 42.991 42.059 0.237 0.000 1.226 153 L HN 0.546 nan 8.230 nan 0.000 0.429 154 V N 5.108 125.085 119.914 0.104 0.000 2.387 154 V HA 0.261 4.381 4.120 -0.000 0.000 0.260 154 V C 0.311 176.511 176.094 0.176 0.000 1.054 154 V CA -0.302 62.022 62.300 0.040 0.000 0.967 154 V CB 0.407 32.199 31.823 -0.051 0.000 1.036 154 V HN 0.640 nan 8.190 nan 0.000 0.481 155 K N 3.104 123.604 120.400 0.167 0.000 2.259 155 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 155 K C -0.895 175.839 176.600 0.223 0.000 0.942 155 K CA -0.689 55.739 56.287 0.237 0.000 0.816 155 K CB 1.190 33.866 32.500 0.293 0.000 1.155 155 K HN 0.682 nan 8.250 nan 0.000 0.428 156 D N 2.345 122.853 120.400 0.181 0.000 3.508 156 D HA -0.236 4.404 4.640 -0.000 0.000 0.232 156 D C -1.242 175.160 176.300 0.169 0.000 1.131 156 D CA 1.323 55.392 54.000 0.115 0.000 1.040 156 D CB -1.246 39.617 40.800 0.104 0.000 0.879 156 D HN 0.508 nan 8.370 nan 0.000 0.407 157 Y N -0.885 119.438 120.300 0.038 0.000 2.625 157 Y HA 0.813 5.362 4.550 -0.001 0.000 0.338 157 Y C -1.457 174.559 175.900 0.194 0.000 1.123 157 Y CA -1.847 56.224 58.100 -0.048 0.000 1.046 157 Y CB 1.550 39.753 38.460 -0.428 0.000 1.299 157 Y HN 0.063 nan 8.280 nan 0.000 0.464 158 F N 3.593 123.622 119.950 0.132 0.000 2.654 158 F HA 0.682 5.209 4.527 0.000 0.000 0.314 158 F C -2.987 172.836 175.800 0.038 0.000 1.116 158 F CA -1.875 56.204 58.000 0.132 0.000 1.017 158 F CB 2.413 41.457 39.000 0.072 0.000 1.285 158 F HN 0.457 nan 8.300 nan 0.000 0.448 159 P HA 0.275 nan 4.420 nan 0.000 0.341 159 P C -1.031 176.064 177.300 -0.343 0.000 1.349 159 P CA 0.043 62.418 63.100 -1.210 0.000 0.830 159 P CB 1.337 32.132 31.700 -1.508 0.000 1.986 160 E N -0.097 119.831 120.200 -0.453 0.000 2.250 160 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 160 E C -1.956 174.545 176.600 -0.165 0.000 1.018 160 E CA -1.324 54.924 56.400 -0.253 0.000 0.873 160 E CB 1.008 30.459 29.700 -0.414 0.000 1.134 160 E HN 0.432 nan 8.360 nan 0.000 0.403 161 P HA 0.305 nan 4.420 nan 0.000 0.312 161 P C -0.837 176.462 177.300 -0.001 0.000 1.326 161 P CA -0.667 62.423 63.100 -0.016 0.000 1.203 161 P CB 1.842 33.511 31.700 -0.052 0.000 1.832 162 V N -2.029 117.835 119.914 -0.083 0.000 3.234 162 V HA 0.920 5.040 4.120 -0.000 0.000 0.317 162 V C 0.034 176.068 176.094 -0.100 0.000 1.081 162 V CA -0.438 61.766 62.300 -0.160 0.000 1.037 162 V CB 0.878 32.439 31.823 -0.437 0.000 1.148 162 V HN 0.848 nan 8.190 nan 0.000 0.453 163 T N -0.922 113.575 114.554 -0.096 0.000 2.886 163 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 163 T C -0.897 173.755 174.700 -0.081 0.000 1.012 163 T CA -0.627 61.436 62.100 -0.062 0.000 0.982 163 T CB 1.406 70.245 68.868 -0.049 0.000 1.018 163 T HN 0.828 nan 8.240 nan 0.000 0.451 164 V N 2.736 122.618 119.914 -0.052 0.000 2.495 164 V HA 0.813 4.933 4.120 -0.000 0.000 0.298 164 V C 0.053 176.109 176.094 -0.063 0.000 1.031 164 V CA -0.659 61.586 62.300 -0.091 0.000 0.871 164 V CB 1.551 33.354 31.823 -0.033 0.000 0.988 164 V HN 1.182 nan 8.190 nan 0.000 0.432 165 S N 4.207 119.810 115.700 -0.162 0.000 2.536 165 S HA 0.715 5.185 4.470 -0.000 0.000 0.287 165 S C -1.763 172.715 174.600 -0.204 0.000 1.101 165 S CA -0.589 57.569 58.200 -0.069 0.000 0.950 165 S CB 1.277 64.450 63.200 -0.045 0.000 1.056 165 S HN 0.525 nan 8.310 nan 0.000 0.481 166 W N 2.874 124.184 121.300 0.017 0.000 2.433 166 W HA 0.517 5.176 4.660 -0.001 0.000 0.315 166 W C 0.740 177.287 176.519 0.047 0.000 1.087 166 W CA -0.288 57.080 57.345 0.039 0.000 1.205 166 W CB 0.664 30.148 29.460 0.039 0.000 1.288 166 W HN 0.866 nan 8.180 nan 0.000 0.504 167 N N 1.673 120.496 118.700 0.205 0.000 2.681 167 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 167 N C 0.037 175.592 175.510 0.074 0.000 1.133 167 N CA 1.880 55.016 53.050 0.142 0.000 0.732 167 N CB -1.516 37.089 38.487 0.197 0.000 1.107 167 N HN 0.530 nan 8.380 nan 0.000 0.559 168 S N -3.537 112.186 115.700 0.039 0.000 3.807 168 S HA -0.028 4.442 4.470 -0.000 0.000 0.304 168 S C 1.197 175.815 174.600 0.031 0.000 1.152 168 S CA 1.344 59.553 58.200 0.016 0.000 0.852 168 S CB -1.610 61.595 63.200 0.009 0.000 0.924 168 S HN 1.529 nan 8.310 nan 0.000 0.545 169 G N 0.009 108.841 108.800 0.054 0.000 2.258 169 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.233 169 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.233 169 G C 1.059 175.996 174.900 0.062 0.000 1.006 169 G CA 1.029 46.161 45.100 0.053 0.000 0.620 169 G HN 1.731 nan 8.290 nan 0.000 0.511 170 A N 0.076 122.937 122.820 0.069 0.000 1.841 170 A HA 0.381 4.701 4.320 -0.000 0.000 0.216 170 A C 1.430 179.062 177.584 0.080 0.000 1.199 170 A CA 1.781 53.857 52.037 0.066 0.000 0.621 170 A CB -0.362 18.678 19.000 0.067 0.000 0.835 170 A HN 1.309 nan 8.150 nan 0.000 0.445 171 L N 0.693 121.991 121.223 0.126 0.000 2.530 171 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 171 L C 0.918 177.845 176.870 0.096 0.000 1.141 171 L CA 1.177 56.092 54.840 0.125 0.000 0.905 171 L CB 0.467 42.655 42.059 0.214 0.000 1.202 171 L HN 0.318 nan 8.230 nan 0.000 0.473 172 T N 1.011 115.581 114.554 0.028 0.000 3.115 172 T HA 0.111 4.460 4.350 -0.000 0.000 0.256 172 T C 0.550 175.209 174.700 -0.067 0.000 0.970 172 T CA 0.078 62.178 62.100 -0.000 0.000 1.010 172 T CB 0.312 69.183 68.868 0.003 0.000 1.151 172 T HN 0.505 nan 8.240 nan 0.000 0.479 173 S N 0.392 116.047 115.700 -0.077 0.000 2.549 173 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 173 S C 1.486 175.975 174.600 -0.185 0.000 1.320 173 S CA 0.930 59.061 58.200 -0.116 0.000 1.058 173 S CB 0.171 63.322 63.200 -0.081 0.000 0.882 173 S HN 0.782 nan 8.310 nan 0.000 0.498 174 G N 2.817 111.472 108.800 -0.242 0.000 2.220 174 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.269 174 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.269 174 G C 0.246 174.899 174.900 -0.411 0.000 0.977 174 G CA 0.251 45.163 45.100 -0.313 0.000 0.634 174 G HN 0.879 nan 8.290 nan 0.000 0.539 175 V N 0.895 120.593 119.914 -0.359 0.000 2.540 175 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 175 V C 0.512 176.425 176.094 -0.302 0.000 1.024 175 V CA 0.553 62.671 62.300 -0.303 0.000 1.105 175 V CB 0.689 32.435 31.823 -0.129 0.000 0.938 175 V HN 0.446 nan 8.190 nan 0.000 0.482 176 H N 1.995 120.994 119.070 -0.119 0.000 3.036 176 H HA 0.301 4.857 4.556 -0.000 0.000 0.295 176 H C -0.274 174.968 175.328 -0.144 0.000 1.124 176 H CA -0.501 55.430 56.048 -0.195 0.000 1.507 176 H CB 1.162 30.762 29.762 -0.270 0.000 1.591 176 H HN 0.629 nan 8.280 nan 0.000 0.510 177 T N 4.555 119.130 114.554 0.035 0.000 2.727 177 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 177 T C 0.020 174.710 174.700 -0.017 0.000 0.942 177 T CA -0.301 61.866 62.100 0.110 0.000 0.997 177 T CB -0.086 68.856 68.868 0.123 0.000 0.917 177 T HN 0.225 nan 8.240 nan 0.000 0.487 178 F N 3.854 123.867 119.950 0.105 0.000 2.380 178 F HA 0.360 4.887 4.527 0.000 0.000 0.325 178 F C -1.614 174.232 175.800 0.077 0.000 1.136 178 F CA -2.416 55.627 58.000 0.072 0.000 1.171 178 F CB 0.115 39.152 39.000 0.062 0.000 1.230 178 F HN 0.328 nan 8.300 nan 0.000 0.554 179 P HA 0.145 nan 4.420 nan 0.000 0.271 179 P C -0.803 176.617 177.300 0.200 0.000 1.233 179 P CA -0.144 63.060 63.100 0.175 0.000 0.764 179 P CB 0.364 32.148 31.700 0.140 0.000 0.825 180 A N 3.571 126.506 122.820 0.192 0.000 2.583 180 A HA 0.167 4.487 4.320 -0.000 0.000 0.231 180 A C 0.124 177.839 177.584 0.219 0.000 1.065 180 A CA 0.310 52.484 52.037 0.229 0.000 0.760 180 A CB 0.074 19.227 19.000 0.255 0.000 1.001 180 A HN 0.425 nan 8.150 nan 0.000 0.509 181 V N 2.470 122.506 119.914 0.203 0.000 2.604 181 V HA 0.424 4.543 4.120 -0.000 0.000 0.305 181 V C -0.740 175.402 176.094 0.080 0.000 1.043 181 V CA -0.704 61.677 62.300 0.135 0.000 0.888 181 V CB 1.701 33.572 31.823 0.080 0.000 0.995 181 V HN 0.857 nan 8.190 nan 0.000 0.429 182 L N 5.959 127.179 121.223 -0.004 0.000 2.281 182 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 182 L C 0.076 176.841 176.870 -0.175 0.000 1.074 182 L CA 0.541 55.236 54.840 -0.241 0.000 0.817 182 L CB 1.071 42.967 42.059 -0.270 0.000 1.168 182 L HN 0.680 nan 8.230 nan 0.000 0.434 183 Q N 2.361 122.038 119.800 -0.205 0.000 2.241 183 Q HA 0.244 4.584 4.340 -0.000 0.000 0.254 183 Q C 1.184 177.099 176.000 -0.142 0.000 0.917 183 Q CA 0.014 55.739 55.803 -0.130 0.000 0.919 183 Q CB 1.375 30.055 28.738 -0.098 0.000 1.237 183 Q HN 0.837 nan 8.270 nan 0.000 0.434 184 S N 0.440 116.081 115.700 -0.099 0.000 2.481 184 S HA -0.208 4.262 4.470 -0.000 0.000 0.253 184 S C 1.307 175.846 174.600 -0.101 0.000 0.998 184 S CA 1.495 59.640 58.200 -0.091 0.000 0.972 184 S CB -0.201 62.962 63.200 -0.062 0.000 0.751 184 S HN 0.538 nan 8.310 nan 0.000 0.515 185 S N 0.693 116.328 115.700 -0.108 0.000 2.522 185 S HA 0.357 4.827 4.470 -0.000 0.000 0.227 185 S C 1.831 176.338 174.600 -0.155 0.000 0.986 185 S CA 0.514 58.651 58.200 -0.105 0.000 0.929 185 S CB -0.360 62.792 63.200 -0.081 0.000 0.769 185 S HN 1.009 nan 8.310 nan 0.000 0.529 186 G N 0.866 109.544 108.800 -0.204 0.000 2.217 186 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 186 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 186 G C -0.020 174.667 174.900 -0.355 0.000 0.990 186 G CA -0.071 44.857 45.100 -0.287 0.000 0.627 186 G HN 0.453 nan 8.290 nan 0.000 0.522 187 L N 1.173 122.239 121.223 -0.262 0.000 2.276 187 L HA 0.606 4.946 4.340 -0.000 0.000 0.286 187 L C 0.941 177.622 176.870 -0.316 0.000 1.061 187 L CA -1.328 53.389 54.840 -0.206 0.000 0.807 187 L CB 0.493 42.502 42.059 -0.083 0.000 1.177 187 L HN 0.148 nan 8.230 nan 0.000 0.429 188 Y N 1.346 121.428 120.300 -0.363 0.000 2.223 188 Y HA 0.354 4.904 4.550 0.000 0.000 0.352 188 Y C 0.893 176.540 175.900 -0.421 0.000 1.293 188 Y CA 0.240 58.036 58.100 -0.506 0.000 1.601 188 Y CB 0.895 38.803 38.460 -0.921 0.000 1.407 188 Y HN 0.614 nan 8.280 nan 0.000 0.639 189 S N 1.018 116.741 115.700 0.038 0.000 2.602 189 S HA 0.552 5.022 4.470 -0.000 0.000 0.301 189 S C -1.969 172.786 174.600 0.258 0.000 1.091 189 S CA -0.897 57.432 58.200 0.216 0.000 0.895 189 S CB 0.052 63.325 63.200 0.121 0.000 1.090 189 S HN 0.781 nan 8.310 nan 0.000 0.449 190 L N 1.373 122.779 121.223 0.305 0.000 2.322 190 L HA 1.068 5.408 4.340 -0.000 0.000 0.252 190 L C -0.689 176.299 176.870 0.198 0.000 1.055 190 L CA -0.469 54.515 54.840 0.241 0.000 0.849 190 L CB 1.499 43.717 42.059 0.266 0.000 1.446 190 L HN 0.917 nan 8.230 nan 0.000 0.416 191 S N -0.453 115.377 115.700 0.216 0.000 2.672 191 S HA 0.744 5.213 4.470 -0.000 0.000 0.291 191 S C -0.724 174.110 174.600 0.390 0.000 1.145 191 S CA -0.397 57.937 58.200 0.223 0.000 1.013 191 S CB 1.121 64.371 63.200 0.083 0.000 1.017 191 S HN 0.958 nan 8.310 nan 0.000 0.487 192 S N 2.172 118.101 115.700 0.381 0.000 2.475 192 S HA 0.833 5.302 4.470 -0.000 0.000 0.298 192 S C 0.034 174.957 174.600 0.539 0.000 1.119 192 S CA -0.256 58.239 58.200 0.491 0.000 1.085 192 S CB 0.753 64.256 63.200 0.505 0.000 1.028 192 S HN 1.533 nan 8.310 nan 0.000 0.489 193 V N 2.234 122.377 119.914 0.381 0.000 3.105 193 V HA 1.016 5.136 4.120 -0.000 0.000 0.311 193 V C -0.772 175.156 176.094 -0.276 0.000 1.282 193 V CA -0.634 61.735 62.300 0.116 0.000 1.065 193 V CB 1.463 33.401 31.823 0.192 0.000 1.136 193 V HN 0.707 nan 8.190 nan 0.000 0.469 194 V N 0.199 119.861 119.914 -0.420 0.000 3.036 194 V HA 0.635 4.754 4.120 -0.000 0.000 0.288 194 V C -0.667 175.187 176.094 -0.401 0.000 1.407 194 V CA 0.473 62.437 62.300 -0.559 0.000 0.983 194 V CB 2.455 33.640 31.823 -1.063 0.000 1.128 194 V HN 1.614 nan 8.190 nan 0.000 0.439 195 T N 3.169 117.539 114.554 -0.306 0.000 2.756 195 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 195 T C -0.579 173.967 174.700 -0.257 0.000 0.985 195 T CA -0.175 61.792 62.100 -0.222 0.000 0.955 195 T CB 1.058 69.853 68.868 -0.122 0.000 0.930 195 T HN 1.499 nan 8.240 nan 0.000 0.451 196 V N 1.727 121.477 119.914 -0.273 0.000 2.715 196 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 196 V C -2.686 173.345 176.094 -0.105 0.000 1.054 196 V CA -3.024 59.132 62.300 -0.241 0.000 0.928 196 V CB 1.575 33.134 31.823 -0.440 0.000 1.007 196 V HN 0.782 nan 8.190 nan 0.000 0.437 197 P HA 0.126 nan 4.420 nan 0.000 0.271 197 P C 0.909 178.217 177.300 0.014 0.000 1.216 197 P CA 0.749 63.841 63.100 -0.013 0.000 0.771 197 P CB 1.464 33.162 31.700 -0.003 0.000 0.864 198 S N 4.222 119.926 115.700 0.008 0.000 2.174 198 S HA -0.295 4.175 4.470 -0.000 0.000 0.538 198 S C 0.662 175.285 174.600 0.038 0.000 0.914 198 S CA 2.273 60.484 58.200 0.019 0.000 3.388 198 S CB -1.554 61.654 63.200 0.014 0.000 2.356 198 S HN 0.825 nan 8.310 nan 0.000 0.577 206 Y N 2.967 123.352 120.300 0.141 0.000 2.335 206 Y HA 0.741 5.290 4.550 -0.001 0.000 0.338 206 Y C 0.287 176.364 175.900 0.296 0.000 0.977 206 Y CA -1.654 56.602 58.100 0.260 0.000 1.114 206 Y CB 1.108 39.724 38.460 0.260 0.000 1.182 206 Y HN 0.511 nan 8.280 nan 0.000 0.463 207 I N 3.159 123.977 120.570 0.414 0.000 2.582 207 I HA 0.342 4.511 4.170 -0.000 0.000 0.292 207 I C -0.967 174.990 176.117 -0.268 0.000 1.066 207 I CA -0.774 60.579 61.300 0.088 0.000 1.053 207 I CB 1.941 39.960 38.000 0.032 0.000 1.241 207 I HN 0.550 nan 8.210 nan 0.000 0.421 208 c N 3.672 121.929 118.600 -0.572 0.000 2.255 208 c HA 0.346 4.916 4.570 -0.000 0.000 0.326 208 c C 0.333 174.145 174.090 -0.463 0.000 1.258 208 c CA -0.970 54.801 56.329 -0.929 0.000 1.676 208 c CB -0.950 40.989 42.510 -0.951 0.000 2.314 208 c HN 0.673 nan 8.230 nan 0.000 0.509 209 N N 1.576 120.049 118.700 -0.378 0.000 2.767 209 N HA 0.351 5.091 4.740 -0.000 0.000 0.238 209 N C -0.585 174.801 175.510 -0.207 0.000 1.083 209 N CA -0.345 52.572 53.050 -0.221 0.000 0.964 209 N CB 0.476 38.877 38.487 -0.144 0.000 1.252 209 N HN 0.494 nan 8.380 nan 0.000 0.512 210 V N 1.613 121.402 119.914 -0.208 0.000 2.508 210 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 210 V C 0.374 176.387 176.094 -0.135 0.000 1.041 210 V CA -0.474 61.716 62.300 -0.184 0.000 1.016 210 V CB 0.472 32.175 31.823 -0.200 0.000 0.984 210 V HN 0.733 nan 8.190 nan 0.000 0.478 211 N N 3.144 121.775 118.700 -0.115 0.000 2.491 211 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 211 N C -0.630 174.854 175.510 -0.044 0.000 1.023 211 N CA -0.586 52.421 53.050 -0.073 0.000 0.902 211 N CB 0.734 39.183 38.487 -0.065 0.000 1.267 211 N HN 0.909 nan 8.380 nan 0.000 0.503 212 H N 3.725 122.704 119.070 -0.152 0.000 2.788 212 H HA 0.089 4.645 4.556 -0.000 0.000 0.254 212 H C 0.675 175.954 175.328 -0.082 0.000 1.541 212 H CA -0.424 55.529 56.048 -0.160 0.000 1.295 212 H CB 0.835 30.499 29.762 -0.163 0.000 1.592 212 H HN 0.561 nan 8.280 nan 0.000 0.545 213 K N 3.150 123.447 120.400 -0.172 0.000 2.059 213 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 213 K C -0.962 175.501 176.600 -0.228 0.000 1.050 213 K CA 1.644 57.834 56.287 -0.161 0.000 0.927 213 K CB -0.731 31.703 32.500 -0.110 0.000 0.714 213 K HN 0.506 nan 8.250 nan 0.000 0.447 214 P HA -0.093 nan 4.420 nan 0.000 0.226 214 P C 0.019 177.257 177.300 -0.103 0.000 1.146 214 P CA 1.327 64.238 63.100 -0.315 0.000 0.773 214 P CB 0.167 31.514 31.700 -0.588 0.000 0.772 215 S N -3.320 112.248 115.700 -0.220 0.000 3.009 215 S HA 0.132 4.602 4.470 -0.000 0.000 0.254 215 S C 0.338 174.980 174.600 0.069 0.000 1.004 215 S CA -0.463 57.788 58.200 0.086 0.000 1.119 215 S CB -1.307 62.045 63.200 0.253 0.000 1.075 215 S HN 0.148 nan 8.310 nan 0.000 0.618 216 N N 0.728 119.431 118.700 0.005 0.000 2.696 216 N HA -0.147 4.592 4.740 -0.000 0.000 0.256 216 N C -1.363 174.165 175.510 0.029 0.000 1.031 216 N CA 0.929 53.985 53.050 0.011 0.000 0.730 216 N CB -0.963 37.535 38.487 0.019 0.000 0.894 216 N HN 0.490 nan 8.380 nan 0.000 0.544 217 T N 1.340 115.915 114.554 0.036 0.000 2.892 217 T HA 0.286 4.636 4.350 -0.000 0.000 0.311 217 T C -0.466 174.242 174.700 0.014 0.000 1.033 217 T CA -0.547 61.582 62.100 0.049 0.000 0.991 217 T CB 1.539 70.476 68.868 0.115 0.000 0.981 217 T HN 0.296 nan 8.240 nan 0.000 0.457 218 K N 2.787 123.180 120.400 -0.012 0.000 2.292 218 K HA 0.769 5.089 4.320 -0.000 0.000 0.257 218 K C -1.459 175.112 176.600 -0.048 0.000 0.940 218 K CA -0.618 55.648 56.287 -0.035 0.000 0.811 218 K CB 1.212 33.693 32.500 -0.032 0.000 1.120 218 K HN 0.340 nan 8.250 nan 0.000 0.428 219 V N 3.502 123.371 119.914 -0.074 0.000 2.851 219 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 219 V C -1.535 174.494 176.094 -0.108 0.000 1.129 219 V CA -0.920 61.328 62.300 -0.087 0.000 0.932 219 V CB 2.408 34.167 31.823 -0.106 0.000 1.024 219 V HN 0.864 nan 8.190 nan 0.000 0.426 220 D N 3.013 123.356 120.400 -0.096 0.000 2.629 220 D HA 0.552 5.191 4.640 -0.000 0.000 0.250 220 D C -0.736 175.508 176.300 -0.093 0.000 1.126 220 D CA -0.581 53.355 54.000 -0.106 0.000 0.852 220 D CB 2.606 43.359 40.800 -0.078 0.000 1.335 220 D HN 0.303 nan 8.370 nan 0.000 0.518 221 K N 1.682 122.013 120.400 -0.113 0.000 2.413 221 K HA 0.217 4.536 4.320 -0.000 0.000 0.257 221 K C 0.727 177.306 176.600 -0.035 0.000 0.946 221 K CA -0.705 55.540 56.287 -0.070 0.000 0.823 221 K CB 2.402 34.855 32.500 -0.079 0.000 1.109 221 K HN 0.146 nan 8.250 nan 0.000 0.427 222 K N 1.703 122.109 120.400 0.010 0.000 1.993 222 K HA 0.053 4.373 4.320 -0.000 0.000 0.222 222 K C -0.723 175.949 176.600 0.121 0.000 1.021 222 K CA 1.375 57.694 56.287 0.055 0.000 1.023 222 K CB -0.006 32.521 32.500 0.045 0.000 0.799 222 K HN 0.345 nan 8.250 nan 0.000 0.444 223 V N 1.405 121.394 119.914 0.125 0.000 3.070 223 V HA -0.138 3.981 4.120 -0.000 0.000 0.437 223 V C -1.130 175.086 176.094 0.203 0.000 0.681 223 V CA 0.657 63.059 62.300 0.171 0.000 1.962 223 V CB -1.286 30.673 31.823 0.227 0.000 2.447 223 V HN 0.764 nan 8.190 nan 0.000 0.488 224 E N 0.000 120.288 120.200 0.147 0.000 2.725 224 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 224 E CA 0.000 56.483 56.400 0.138 0.000 0.976 224 E CB 0.000 29.752 29.700 0.087 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440