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 1fn4_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGPG LVRPSETLSL TcTVSGFSLT SFSVSWVRHP SGKGPEWMGR DATA SEQUENCE MWYDGYTAYN SALKSRLSIS RDTSKNQVFL KLQTDDTGTY YcTRDLYGGF DATA SEQUENCE DFWGPGTMVT VSSVFPLAPG SAAQTNSMVT LGcLVKGYFP EPVTVTWNSG DATA SEQUENCE ALSSGVHTFP AVLQSGLYTL TSSVTVPSST WSSQAVTcNV AHPASSTKVD DATA SEQUENCE KKIVPRDC 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 0.000 176.000 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 V N 2.422 122.326 119.914 -0.017 0.000 2.383 2 V HA 0.400 4.520 4.120 0.000 0.000 0.275 2 V C 0.530 176.643 176.094 0.033 0.000 1.036 2 V CA -0.167 62.149 62.300 0.025 0.000 0.889 2 V CB 1.573 33.330 31.823 -0.111 0.000 0.985 2 V HN 0.187 nan 8.190 nan 0.000 0.459 3 Q N 3.070 122.906 119.800 0.060 0.000 2.782 3 Q HA 0.696 5.036 4.340 0.000 0.000 0.186 3 Q C -0.794 175.236 176.000 0.050 0.000 1.106 3 Q CA -0.680 55.139 55.803 0.026 0.000 0.757 3 Q CB 0.623 29.357 28.738 -0.007 0.000 3.979 3 Q HN 0.470 nan 8.270 nan 0.000 0.389 4 L N 0.480 121.703 121.223 0.000 0.000 4.661 4 L HA 0.114 4.454 4.340 0.000 0.000 0.223 4 L C -1.811 175.031 176.870 -0.045 0.000 1.100 4 L CA 0.107 54.930 54.840 -0.028 0.000 1.388 4 L CB -0.093 41.966 42.059 -0.001 0.000 1.753 4 L HN 0.382 nan 8.230 nan 0.000 0.697 5 L N 2.426 123.607 121.223 -0.071 0.000 2.343 5 L HA 0.767 5.107 4.340 0.000 0.000 0.275 5 L C -0.158 176.618 176.870 -0.156 0.000 1.056 5 L CA 0.411 55.205 54.840 -0.077 0.000 0.804 5 L CB 1.345 43.369 42.059 -0.058 0.000 1.203 5 L HN 0.503 nan 8.230 nan 0.000 0.440 6 E N 2.701 122.740 120.200 -0.268 0.000 2.241 6 E HA 0.529 4.879 4.350 0.000 0.000 0.263 6 E C -1.374 174.511 176.600 -1.192 0.000 0.882 6 E CA -0.701 55.396 56.400 -0.504 0.000 0.769 6 E CB 1.296 30.760 29.700 -0.393 0.000 1.185 6 E HN 0.497 nan 8.360 nan 0.000 0.415 7 S N 1.436 116.711 115.700 -0.708 0.000 2.593 7 S HA 0.947 5.417 4.470 0.000 0.000 0.297 7 S C 0.051 174.515 174.600 -0.226 0.000 1.112 7 S CA -0.619 57.292 58.200 -0.482 0.000 1.043 7 S CB 1.896 65.034 63.200 -0.103 0.000 1.054 7 S HN 0.828 nan 8.310 nan 0.000 0.516 8 G N 0.975 109.925 108.800 0.250 0.000 2.361 8 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 8 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 8 G C -3.575 171.581 174.900 0.427 0.000 1.544 8 G CA -0.937 44.360 45.100 0.328 0.000 0.860 8 G HN 0.507 nan 8.290 nan 0.000 0.610 9 P HA 0.246 nan 4.420 nan 0.000 0.268 9 P C 1.081 178.507 177.300 0.211 0.000 1.208 9 P CA 0.576 63.807 63.100 0.219 0.000 0.777 9 P CB 1.019 32.816 31.700 0.162 0.000 0.875 10 G N 1.300 110.088 108.800 -0.019 0.000 2.441 10 G HA2 0.083 4.043 3.960 0.000 0.000 0.212 10 G HA3 0.083 4.043 3.960 0.000 0.000 0.212 10 G C 0.176 174.870 174.900 -0.343 0.000 1.164 10 G CA 0.127 45.126 45.100 -0.168 0.000 0.811 10 G HN 0.378 nan 8.290 nan 0.000 0.535 11 L N 1.165 122.218 121.223 -0.284 0.000 2.341 11 L HA 0.590 4.930 4.340 0.000 0.000 0.278 11 L C -0.798 175.913 176.870 -0.265 0.000 1.005 11 L CA -1.112 53.556 54.840 -0.288 0.000 0.818 11 L CB 2.480 44.437 42.059 -0.170 0.000 1.259 11 L HN 0.039 nan 8.230 nan 0.000 0.418 12 V N 0.696 120.424 119.914 -0.311 0.000 2.638 12 V HA 0.562 4.682 4.120 0.000 0.000 0.306 12 V C -0.159 175.891 176.094 -0.073 0.000 1.052 12 V CA -1.063 61.153 62.300 -0.140 0.000 0.885 12 V CB 1.601 33.391 31.823 -0.054 0.000 0.999 12 V HN 0.699 nan 8.190 nan 0.000 0.424 13 R N 3.964 124.448 120.500 -0.026 0.000 2.698 13 R HA 0.266 4.606 4.340 0.000 0.000 0.266 13 R C -2.240 174.060 176.300 -0.001 0.000 1.026 13 R CA -1.056 55.043 56.100 -0.002 0.000 1.102 13 R CB 0.135 30.438 30.300 0.005 0.000 0.978 13 R HN 0.561 nan 8.270 nan 0.000 0.436 14 P HA -0.114 nan 4.420 nan 0.000 0.273 14 P C 0.426 177.730 177.300 0.006 0.000 1.258 14 P CA 0.063 63.166 63.100 0.005 0.000 0.802 14 P CB 0.651 32.353 31.700 0.004 0.000 1.040 15 S N -2.840 112.864 115.700 0.006 0.000 1.718 15 S HA -0.169 4.301 4.470 0.000 0.000 0.238 15 S C 0.926 175.526 174.600 0.000 0.000 0.893 15 S CA 1.391 59.593 58.200 0.002 0.000 1.410 15 S CB -1.802 61.399 63.200 0.001 0.000 1.761 15 S HN 0.610 nan 8.310 nan 0.000 0.531 16 E N 0.723 120.925 120.200 0.003 0.000 3.876 16 E HA 0.263 4.613 4.350 0.000 0.000 0.398 16 E C 0.153 176.753 176.600 0.000 0.000 1.531 16 E CA 0.781 57.183 56.400 0.002 0.000 2.239 16 E CB -0.058 29.647 29.700 0.008 0.000 1.198 16 E HN 0.480 nan 8.360 nan 0.000 0.720 17 T N 1.032 115.587 114.554 0.002 0.000 3.031 17 T HA 0.301 4.651 4.350 0.000 0.000 0.305 17 T C -0.432 174.268 174.700 -0.000 0.000 0.985 17 T CA -0.506 61.586 62.100 -0.013 0.000 1.008 17 T CB 0.675 69.524 68.868 -0.032 0.000 1.005 17 T HN 0.184 nan 8.240 nan 0.000 0.444 18 L N 3.624 124.842 121.223 -0.009 0.000 2.371 18 L HA 0.686 5.026 4.340 0.000 0.000 0.272 18 L C -0.510 176.259 176.870 -0.169 0.000 1.124 18 L CA 0.005 54.833 54.840 -0.019 0.000 0.816 18 L CB 0.978 42.970 42.059 -0.111 0.000 1.129 18 L HN 0.778 nan 8.230 nan 0.000 0.448 19 S N 5.434 121.025 115.700 -0.181 0.000 2.614 19 S HA 0.466 4.936 4.470 0.000 0.000 0.259 19 S C -0.737 173.746 174.600 -0.194 0.000 1.118 19 S CA -0.825 57.249 58.200 -0.211 0.000 1.065 19 S CB 0.826 63.954 63.200 -0.120 0.000 1.121 19 S HN 0.465 nan 8.310 nan 0.000 0.458 20 L N 1.497 122.518 121.223 -0.337 0.000 2.347 20 L HA 0.826 5.166 4.340 0.000 0.000 0.268 20 L C 0.057 176.921 176.870 -0.010 0.000 1.019 20 L CA -0.745 53.954 54.840 -0.234 0.000 0.806 20 L CB 1.697 43.504 42.059 -0.421 0.000 1.339 20 L HN 0.562 nan 8.230 nan 0.000 0.463 21 T N 0.194 114.835 114.554 0.145 0.000 3.186 21 T HA 0.152 4.502 4.350 0.000 0.000 0.320 21 T C -1.073 173.729 174.700 0.170 0.000 0.955 21 T CA -0.311 61.959 62.100 0.284 0.000 1.030 21 T CB 0.999 70.009 68.868 0.237 0.000 1.013 21 T HN 0.578 nan 8.240 nan 0.000 0.454 22 c N 4.624 123.329 118.600 0.175 0.000 2.514 22 c HA 0.643 5.213 4.570 0.000 0.000 0.392 22 c C 0.562 174.523 174.090 -0.215 0.000 1.294 22 c CA 0.015 56.240 56.329 -0.172 0.000 1.957 22 c CB -1.008 41.184 42.510 -0.529 0.000 2.541 22 c HN 0.912 nan 8.230 nan 0.000 0.569 23 T N 5.899 120.338 114.554 -0.191 0.000 2.991 23 T HA 0.389 4.739 4.350 0.000 0.000 0.347 23 T C -0.312 174.268 174.700 -0.200 0.000 1.122 23 T CA -0.510 61.480 62.100 -0.184 0.000 1.062 23 T CB 0.380 69.177 68.868 -0.117 0.000 1.043 23 T HN 0.846 nan 8.240 nan 0.000 0.491 24 V N 0.971 120.713 119.914 -0.287 0.000 2.583 24 V HA 0.747 4.867 4.120 0.000 0.000 0.287 24 V C 0.213 176.096 176.094 -0.352 0.000 1.051 24 V CA -0.364 61.710 62.300 -0.377 0.000 1.010 24 V CB 1.324 32.679 31.823 -0.780 0.000 0.988 24 V HN 0.700 nan 8.190 nan 0.000 0.478 25 S N 2.447 118.006 115.700 -0.236 0.000 2.767 25 S HA 0.792 5.262 4.470 0.000 0.000 0.300 25 S C 1.249 175.780 174.600 -0.114 0.000 1.123 25 S CA 0.299 58.402 58.200 -0.162 0.000 0.992 25 S CB 1.172 64.335 63.200 -0.063 0.000 1.138 25 S HN 2.218 nan 8.310 nan 0.000 0.550 26 G N 0.126 108.916 108.800 -0.016 0.000 2.220 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.269 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.269 26 G C -0.034 174.984 174.900 0.195 0.000 0.977 26 G CA 1.336 46.488 45.100 0.088 0.000 0.634 26 G HN 0.953 nan 8.290 nan 0.000 0.539 27 F N -1.717 118.150 119.950 -0.138 0.000 3.016 27 F HA 0.856 5.383 4.527 0.000 0.000 0.324 27 F C -0.279 175.515 175.800 -0.010 0.000 1.196 27 F CA -1.426 56.500 58.000 -0.123 0.000 0.929 27 F CB 1.044 39.773 39.000 -0.451 0.000 1.440 27 F HN 0.541 nan 8.300 nan 0.000 0.505 28 S N 0.540 116.412 115.700 0.287 0.000 2.552 28 S HA 0.462 4.932 4.470 0.000 0.000 0.314 28 S C -0.041 174.709 174.600 0.250 0.000 1.099 28 S CA -0.626 57.672 58.200 0.162 0.000 1.070 28 S CB 0.985 64.305 63.200 0.199 0.000 0.998 28 S HN 0.833 nan 8.310 nan 0.000 0.474 29 L N 4.337 125.590 121.223 0.051 0.000 2.721 29 L HA 0.041 4.381 4.340 0.000 0.000 0.241 29 L C 1.976 178.957 176.870 0.185 0.000 1.168 29 L CA 1.272 56.173 54.840 0.100 0.000 0.866 29 L CB -0.332 41.703 42.059 -0.039 0.000 0.996 29 L HN 0.966 nan 8.230 nan 0.000 0.451 30 T N -7.444 107.233 114.554 0.206 0.000 3.040 30 T HA 0.154 4.504 4.350 0.000 0.000 0.266 30 T C 0.934 175.793 174.700 0.265 0.000 1.005 30 T CA 0.005 62.227 62.100 0.203 0.000 0.906 30 T CB 0.425 69.370 68.868 0.130 0.000 1.082 30 T HN 0.049 nan 8.240 nan 0.000 0.531 31 S N 0.197 116.057 115.700 0.267 0.000 2.952 31 S HA 0.588 5.058 4.470 0.000 0.000 0.251 31 S C -0.982 173.509 174.600 -0.182 0.000 1.021 31 S CA -0.660 57.591 58.200 0.085 0.000 1.067 31 S CB 0.103 63.356 63.200 0.088 0.000 1.002 31 S HN 0.478 nan 8.310 nan 0.000 0.574 32 F N -0.150 119.916 119.950 0.194 0.000 2.926 32 F HA 0.493 5.020 4.527 0.000 0.000 0.321 32 F C -0.205 175.700 175.800 0.174 0.000 1.168 32 F CA -0.769 57.305 58.000 0.125 0.000 0.890 32 F CB 1.189 40.307 39.000 0.196 0.000 1.357 32 F HN -0.156 nan 8.300 nan 0.000 0.468 33 S N 0.323 116.209 115.700 0.310 0.000 2.566 33 S HA 0.912 5.382 4.470 0.000 0.000 0.298 33 S C -1.532 173.147 174.600 0.131 0.000 1.083 33 S CA -0.622 57.678 58.200 0.166 0.000 0.978 33 S CB 2.231 65.414 63.200 -0.028 0.000 1.073 33 S HN 0.357 nan 8.310 nan 0.000 0.491 34 V N 2.080 122.026 119.914 0.054 0.000 2.925 34 V HA 0.817 4.937 4.120 0.000 0.000 0.311 34 V C -0.791 175.229 176.094 -0.123 0.000 1.104 34 V CA -0.542 61.733 62.300 -0.042 0.000 0.954 34 V CB 2.382 34.149 31.823 -0.093 0.000 1.022 34 V HN 1.024 nan 8.190 nan 0.000 0.427 35 S N 1.099 116.677 115.700 -0.203 0.000 2.638 35 S HA 0.735 5.205 4.470 0.000 0.000 0.274 35 S C -1.904 172.469 174.600 -0.378 0.000 1.157 35 S CA -0.948 57.129 58.200 -0.204 0.000 0.826 35 S CB 1.525 64.776 63.200 0.086 0.000 1.139 35 S HN 0.551 nan 8.310 nan 0.000 0.474 36 W N 0.723 121.974 121.300 -0.082 0.000 2.478 36 W HA 0.699 5.359 4.660 0.000 0.000 0.318 36 W C -0.977 175.509 176.519 -0.055 0.000 1.062 36 W CA -0.579 56.745 57.345 -0.035 0.000 1.210 36 W CB 1.596 31.029 29.460 -0.046 0.000 1.325 36 W HN 0.493 nan 8.180 nan 0.000 0.496 37 V N 4.608 124.697 119.914 0.292 0.000 2.709 37 V HA 0.596 4.716 4.120 0.000 0.000 0.308 37 V C -0.079 176.172 176.094 0.261 0.000 1.062 37 V CA -1.276 61.166 62.300 0.236 0.000 0.901 37 V CB 1.573 33.530 31.823 0.223 0.000 1.003 37 V HN 0.586 nan 8.190 nan 0.000 0.425 38 R N 2.339 122.897 120.500 0.097 0.000 2.892 38 R HA 0.603 4.943 4.340 0.000 0.000 0.265 38 R C -1.502 174.827 176.300 0.050 0.000 1.025 38 R CA -0.753 55.263 56.100 -0.141 0.000 0.982 38 R CB 1.946 31.865 30.300 -0.634 0.000 1.185 38 R HN 0.708 nan 8.270 nan 0.000 0.484 39 H N 1.730 120.731 119.070 -0.116 0.000 2.541 39 H HA 0.411 4.967 4.556 0.000 0.000 0.246 39 H C -2.331 172.965 175.328 -0.054 0.000 1.341 39 H CA -2.645 53.409 56.048 0.009 0.000 1.469 39 H CB 0.915 30.768 29.762 0.151 0.000 1.472 39 H HN 0.380 nan 8.280 nan 0.000 0.503 40 P HA -0.030 nan 4.420 nan 0.000 0.261 40 P C 0.220 177.471 177.300 -0.082 0.000 1.203 40 P CA 0.128 63.202 63.100 -0.043 0.000 0.767 40 P CB 0.334 32.028 31.700 -0.010 0.000 0.785 41 S N 3.412 119.065 115.700 -0.077 0.000 3.298 41 S HA 0.127 4.597 4.470 0.000 0.000 0.389 41 S C 1.527 176.081 174.600 -0.077 0.000 1.186 41 S CA 1.544 59.699 58.200 -0.075 0.000 1.034 41 S CB -1.083 62.065 63.200 -0.086 0.000 0.735 41 S HN 0.916 nan 8.310 nan 0.000 0.510 42 G N 2.926 111.672 108.800 -0.090 0.000 2.212 42 G HA2 -0.219 3.741 3.960 0.000 0.000 0.255 42 G HA3 -0.219 3.741 3.960 0.000 0.000 0.255 42 G C -0.247 174.628 174.900 -0.042 0.000 1.062 42 G CA 0.454 45.523 45.100 -0.052 0.000 0.815 42 G HN 0.683 nan 8.290 nan 0.000 0.497 43 K N -1.716 118.640 120.400 -0.073 0.000 2.614 43 K HA 0.668 4.988 4.320 0.000 0.000 0.293 43 K C 0.536 177.194 176.600 0.097 0.000 1.045 43 K CA -0.352 55.943 56.287 0.013 0.000 0.880 43 K CB 0.707 33.229 32.500 0.036 0.000 1.552 43 K HN 0.582 nan 8.250 nan 0.000 0.404 44 G N 0.861 109.784 108.800 0.204 0.000 2.502 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.305 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.305 44 G C -2.515 172.574 174.900 0.315 0.000 1.190 44 G CA -1.373 43.926 45.100 0.333 0.000 0.933 44 G HN 0.240 nan 8.290 nan 0.000 0.503 45 P HA 0.153 nan 4.420 nan 0.000 0.269 45 P C -0.566 176.786 177.300 0.087 0.000 1.217 45 P CA 0.110 63.191 63.100 -0.031 0.000 0.783 45 P CB 0.821 32.412 31.700 -0.182 0.000 0.898 46 E N 1.013 121.280 120.200 0.113 0.000 2.291 46 E HA 0.291 4.641 4.350 0.000 0.000 0.276 46 E C -1.777 174.944 176.600 0.201 0.000 0.896 46 E CA -0.859 55.632 56.400 0.152 0.000 0.774 46 E CB 0.840 30.611 29.700 0.119 0.000 1.227 46 E HN 0.362 nan 8.360 nan 0.000 0.413 47 W N 6.775 128.109 121.300 0.058 0.000 2.272 47 W HA 0.281 4.941 4.660 0.000 0.000 0.318 47 W C 0.019 176.602 176.519 0.106 0.000 1.255 47 W CA -0.126 57.262 57.345 0.072 0.000 1.200 47 W CB 0.928 30.412 29.460 0.041 0.000 1.170 47 W HN 0.737 nan 8.180 nan 0.000 0.549 48 M N 4.195 123.386 119.600 -0.682 0.000 2.858 48 M HA 0.354 4.834 4.480 0.000 0.000 0.255 48 M C 0.934 176.721 176.300 -0.854 0.000 1.336 48 M CA 0.775 55.815 55.300 -0.433 0.000 1.220 48 M CB 0.284 32.817 32.600 -0.111 0.000 1.252 48 M HN 0.511 nan 8.290 nan 0.000 0.538 49 G N 0.458 108.617 108.800 -1.068 0.000 2.684 49 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 49 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 49 G C -1.900 172.643 174.900 -0.595 0.000 1.425 49 G CA -0.706 43.809 45.100 -0.975 0.000 0.822 49 G HN 0.197 nan 8.290 nan 0.000 0.482 50 R N -0.666 119.726 120.500 -0.180 0.000 2.686 50 R HA 0.716 5.056 4.340 0.000 0.000 0.283 50 R C -1.263 175.065 176.300 0.046 0.000 0.978 50 R CA -0.895 55.267 56.100 0.105 0.000 0.897 50 R CB 1.885 32.413 30.300 0.380 0.000 1.192 50 R HN 0.513 nan 8.270 nan 0.000 0.457 51 M N 4.964 124.597 119.600 0.054 0.000 2.158 51 M HA 0.353 4.833 4.480 0.000 0.000 0.326 51 M C -1.505 174.913 176.300 0.196 0.000 1.014 51 M CA -0.498 54.874 55.300 0.120 0.000 0.961 51 M CB 0.438 33.077 32.600 0.064 0.000 1.327 51 M HN 0.563 nan 8.290 nan 0.000 0.393 52 W N 2.245 123.606 121.300 0.102 0.000 2.363 52 W HA -0.142 4.518 4.660 0.000 0.000 0.347 52 W C 1.191 177.820 176.519 0.183 0.000 1.274 52 W CA 1.320 58.788 57.345 0.205 0.000 1.448 52 W CB -0.192 29.373 29.460 0.176 0.000 1.280 52 W HN 0.735 nan 8.180 nan 0.000 0.645 53 Y N -1.202 119.306 120.300 0.346 0.000 2.448 53 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 53 Y C 1.599 177.635 175.900 0.227 0.000 1.114 53 Y CA 0.938 59.174 58.100 0.226 0.000 1.235 53 Y CB -0.419 38.129 38.460 0.146 0.000 1.045 53 Y HN 0.275 nan 8.280 nan 0.000 0.554 54 D N -0.264 119.800 120.400 -0.561 0.000 2.427 54 D HA 0.245 4.885 4.640 0.000 0.000 0.224 54 D C 1.651 177.879 176.300 -0.120 0.000 1.157 54 D CA 0.329 54.071 54.000 -0.430 0.000 0.828 54 D CB 0.280 40.678 40.800 -0.669 0.000 0.974 54 D HN 0.581 nan 8.370 nan 0.000 0.498 55 G N 0.307 109.124 108.800 0.028 0.000 2.336 55 G HA2 -0.353 3.607 3.960 0.000 0.000 0.233 55 G HA3 -0.353 3.607 3.960 0.000 0.000 0.233 55 G C 0.098 175.062 174.900 0.106 0.000 1.053 55 G CA 0.062 45.205 45.100 0.071 0.000 0.625 55 G HN 0.454 nan 8.290 nan 0.000 0.511 56 Y N 3.554 123.800 120.300 -0.090 0.000 2.788 56 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 56 Y C 0.909 176.837 175.900 0.047 0.000 1.258 56 Y CA 0.876 58.848 58.100 -0.213 0.000 1.503 56 Y CB 0.607 38.607 38.460 -0.766 0.000 1.325 56 Y HN 0.568 nan 8.280 nan 0.000 0.614 57 T N 3.040 117.121 114.554 -0.787 0.000 2.886 57 T HA 0.863 5.213 4.350 0.000 0.000 0.292 57 T C -0.967 173.183 174.700 -0.916 0.000 1.012 57 T CA -0.575 61.190 62.100 -0.558 0.000 0.982 57 T CB 1.444 70.124 68.868 -0.313 0.000 1.018 57 T HN 0.935 nan 8.240 nan 0.000 0.451 58 A N 2.163 124.668 122.820 -0.526 0.000 2.365 58 A HA 0.830 5.150 4.320 0.000 0.000 0.318 58 A C -1.650 175.739 177.584 -0.324 0.000 1.091 58 A CA -0.937 50.993 52.037 -0.177 0.000 0.763 58 A CB 1.001 20.204 19.000 0.339 0.000 1.248 58 A HN 0.815 nan 8.150 nan 0.000 0.442 59 Y N 0.382 120.736 120.300 0.090 0.000 2.536 59 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 59 Y C 0.719 176.662 175.900 0.073 0.000 1.000 59 Y CA -0.876 57.199 58.100 -0.041 0.000 1.051 59 Y CB 1.786 40.225 38.460 -0.034 0.000 1.259 59 Y HN 0.765 nan 8.280 nan 0.000 0.468 60 N N 1.707 120.470 118.700 0.105 0.000 2.498 60 N HA -0.068 4.672 4.740 0.000 0.000 0.277 60 N C 1.292 176.923 175.510 0.201 0.000 1.208 60 N CA 0.645 53.840 53.050 0.241 0.000 1.029 60 N CB 0.458 39.035 38.487 0.150 0.000 1.403 60 N HN 0.896 nan 8.380 nan 0.000 0.500 61 S N 3.912 119.744 115.700 0.220 0.000 2.636 61 S HA -0.418 4.052 4.470 0.000 0.000 0.344 61 S C 1.798 176.458 174.600 0.101 0.000 1.333 61 S CA 2.394 60.684 58.200 0.150 0.000 1.176 61 S CB -0.977 62.304 63.200 0.135 0.000 1.291 61 S HN 0.725 nan 8.310 nan 0.000 0.453 62 A N 0.903 123.785 122.820 0.103 0.000 1.873 62 A HA -0.009 4.311 4.320 0.000 0.000 0.218 62 A C 2.320 179.937 177.584 0.056 0.000 1.193 62 A CA 2.031 54.113 52.037 0.074 0.000 0.629 62 A CB -0.880 18.170 19.000 0.083 0.000 0.826 62 A HN 0.718 nan 8.150 nan 0.000 0.447 63 L N -0.634 120.628 121.223 0.066 0.000 2.492 63 L HA 0.088 4.428 4.340 0.000 0.000 0.223 63 L C 2.045 178.927 176.870 0.019 0.000 1.132 63 L CA 1.606 56.473 54.840 0.045 0.000 0.850 63 L CB -0.518 41.572 42.059 0.051 0.000 0.966 63 L HN 0.551 nan 8.230 nan 0.000 0.454 64 K N -0.535 119.880 120.400 0.025 0.000 1.969 64 K HA -0.248 4.072 4.320 0.000 0.000 0.216 64 K C 2.248 178.740 176.600 -0.180 0.000 1.048 64 K CA 1.981 58.219 56.287 -0.082 0.000 0.948 64 K CB -0.652 31.834 32.500 -0.024 0.000 0.726 64 K HN 0.219 nan 8.250 nan 0.000 0.442 65 S N 0.466 116.107 115.700 -0.099 0.000 2.455 65 S HA -0.267 4.203 4.470 0.000 0.000 0.252 65 S C 1.478 176.018 174.600 -0.100 0.000 1.075 65 S CA 2.086 60.232 58.200 -0.089 0.000 1.038 65 S CB -0.422 62.754 63.200 -0.040 0.000 0.835 65 S HN 0.631 nan 8.310 nan 0.000 0.482 66 R N -0.632 119.808 120.500 -0.099 0.000 2.555 66 R HA 0.445 4.785 4.340 0.000 0.000 0.312 66 R C 0.050 176.289 176.300 -0.102 0.000 0.938 66 R CA -0.184 55.864 56.100 -0.087 0.000 1.112 66 R CB -0.158 30.113 30.300 -0.047 0.000 1.535 66 R HN 0.441 nan 8.270 nan 0.000 0.525 67 L N 0.602 121.752 121.223 -0.121 0.000 2.329 67 L HA 0.693 5.033 4.340 0.000 0.000 0.279 67 L C -1.211 175.580 176.870 -0.132 0.000 1.014 67 L CA -0.281 54.508 54.840 -0.086 0.000 0.814 67 L CB 2.286 44.340 42.059 -0.009 0.000 1.257 67 L HN 0.114 nan 8.230 nan 0.000 0.424 68 S N 5.165 120.861 115.700 -0.006 0.000 2.720 68 S HA 0.648 5.118 4.470 0.000 0.000 0.278 68 S C -0.553 174.185 174.600 0.230 0.000 1.172 68 S CA -0.509 57.771 58.200 0.134 0.000 1.019 68 S CB 0.899 64.070 63.200 -0.048 0.000 1.049 68 S HN 0.595 nan 8.310 nan 0.000 0.483 69 I N 2.702 123.514 120.570 0.404 0.000 2.664 69 I HA 0.758 4.928 4.170 0.000 0.000 0.308 69 I C 0.399 176.657 176.117 0.236 0.000 0.984 69 I CA 0.181 61.627 61.300 0.245 0.000 1.213 69 I CB 1.811 39.919 38.000 0.180 0.000 1.379 69 I HN 0.926 nan 8.210 nan 0.000 0.501 70 S N 3.562 119.424 115.700 0.270 0.000 2.627 70 S HA 0.806 5.276 4.470 0.000 0.000 0.268 70 S C -1.075 173.695 174.600 0.282 0.000 1.130 70 S CA -1.198 57.155 58.200 0.254 0.000 0.819 70 S CB 1.921 65.275 63.200 0.257 0.000 1.100 70 S HN 0.736 nan 8.310 nan 0.000 0.465 71 R N -0.199 120.426 120.500 0.209 0.000 2.817 71 R HA 0.859 5.199 4.340 0.000 0.000 0.268 71 R C -2.062 174.332 176.300 0.157 0.000 1.027 71 R CA -0.757 55.370 56.100 0.046 0.000 0.928 71 R CB 0.911 31.191 30.300 -0.034 0.000 1.228 71 R HN 0.535 nan 8.270 nan 0.000 0.469 72 D N 0.393 120.826 120.400 0.055 0.000 2.364 72 D HA 0.155 4.795 4.640 0.000 0.000 0.251 72 D C 0.356 176.669 176.300 0.022 0.000 1.282 72 D CA -0.245 53.835 54.000 0.132 0.000 0.927 72 D CB 1.388 42.382 40.800 0.323 0.000 1.267 72 D HN 0.702 nan 8.370 nan 0.000 0.531 73 T N 0.418 114.981 114.554 0.016 0.000 2.469 73 T HA -0.315 4.035 4.350 0.000 0.000 0.254 73 T C 2.036 176.731 174.700 -0.009 0.000 1.214 73 T CA 2.445 64.540 62.100 -0.008 0.000 1.202 73 T CB -1.106 67.772 68.868 0.016 0.000 0.864 73 T HN 0.412 nan 8.240 nan 0.000 0.408 74 S N 3.492 119.200 115.700 0.013 0.000 2.574 74 S HA -0.422 4.048 4.470 0.000 0.000 0.307 74 S C 1.740 176.343 174.600 0.004 0.000 1.244 74 S CA 2.483 60.691 58.200 0.014 0.000 1.144 74 S CB -1.013 62.205 63.200 0.029 0.000 1.130 74 S HN 0.977 nan 8.310 nan 0.000 0.444 75 K N 0.731 121.137 120.400 0.009 0.000 2.355 75 K HA 0.311 4.631 4.320 0.000 0.000 0.198 75 K C -0.022 176.549 176.600 -0.049 0.000 1.039 75 K CA 0.081 56.368 56.287 0.000 0.000 1.075 75 K CB -0.131 32.398 32.500 0.047 0.000 0.870 75 K HN 0.322 nan 8.250 nan 0.000 0.540 76 N N 2.617 121.267 118.700 -0.083 0.000 2.643 76 N HA -0.137 4.603 4.740 0.000 0.000 0.267 76 N C -1.417 173.956 175.510 -0.227 0.000 1.158 76 N CA 0.932 53.885 53.050 -0.163 0.000 0.684 76 N CB -1.051 37.324 38.487 -0.186 0.000 0.879 76 N HN 0.580 nan 8.380 nan 0.000 0.553 77 Q N -1.020 118.599 119.800 -0.303 0.000 2.391 77 Q HA 0.659 4.999 4.340 0.000 0.000 0.279 77 Q C -1.003 174.559 176.000 -0.731 0.000 1.028 77 Q CA -0.938 54.555 55.803 -0.517 0.000 0.836 77 Q CB 2.465 30.817 28.738 -0.643 0.000 1.414 77 Q HN 0.063 nan 8.270 nan 0.000 0.397 78 V N 2.137 121.666 119.914 -0.642 0.000 2.495 78 V HA 0.577 4.697 4.120 0.000 0.000 0.298 78 V C -1.110 174.865 176.094 -0.198 0.000 1.031 78 V CA -0.513 61.540 62.300 -0.413 0.000 0.871 78 V CB 1.049 32.726 31.823 -0.242 0.000 0.988 78 V HN 0.597 nan 8.190 nan 0.000 0.432 79 F N 3.874 124.037 119.950 0.356 0.000 2.522 79 F HA 0.605 5.132 4.527 0.000 0.000 0.324 79 F C 0.189 176.074 175.800 0.141 0.000 1.077 79 F CA -0.692 57.483 58.000 0.291 0.000 0.944 79 F CB 1.511 40.562 39.000 0.085 0.000 1.175 79 F HN 0.192 nan 8.300 nan 0.000 0.468 80 L N 1.646 122.719 121.223 -0.251 0.000 2.416 80 L HA 0.632 4.972 4.340 0.000 0.000 0.263 80 L C -0.782 175.927 176.870 -0.269 0.000 1.065 80 L CA -0.859 53.605 54.840 -0.627 0.000 0.798 80 L CB 1.973 43.354 42.059 -1.131 0.000 1.267 80 L HN 0.667 nan 8.230 nan 0.000 0.467 81 K N 1.689 121.926 120.400 -0.272 0.000 2.594 81 K HA 0.535 4.855 4.320 0.000 0.000 0.262 81 K C -1.893 174.610 176.600 -0.162 0.000 0.954 81 K CA -0.440 55.738 56.287 -0.182 0.000 0.917 81 K CB 1.685 34.120 32.500 -0.107 0.000 1.343 81 K HN 0.372 nan 8.250 nan 0.000 0.428 82 L N 1.056 122.291 121.223 0.020 0.000 2.963 82 L HA 0.470 4.810 4.340 0.000 0.000 0.273 82 L C -1.150 175.738 176.870 0.031 0.000 1.078 82 L CA -0.961 53.904 54.840 0.043 0.000 0.970 82 L CB 2.538 44.636 42.059 0.064 0.000 1.564 82 L HN 0.598 nan 8.230 nan 0.000 0.381 83 Q N -1.436 118.387 119.800 0.038 0.000 2.857 83 Q HA 0.322 4.662 4.340 0.000 0.000 0.319 83 Q C -0.353 175.653 176.000 0.010 0.000 0.963 83 Q CA -0.214 55.601 55.803 0.019 0.000 0.770 83 Q CB 2.084 30.834 28.738 0.019 0.000 1.492 83 Q HN 0.696 nan 8.270 nan 0.000 0.493 84 T N -2.584 111.962 114.554 -0.014 0.000 3.144 84 T HA 0.074 4.424 4.350 0.000 0.000 0.249 84 T C -0.261 174.405 174.700 -0.057 0.000 1.089 84 T CA 0.332 62.401 62.100 -0.051 0.000 0.989 84 T CB -0.176 68.655 68.868 -0.062 0.000 0.992 84 T HN 0.574 nan 8.240 nan 0.000 0.540 85 D N 0.307 120.712 120.400 0.009 0.000 2.621 85 D HA 0.242 4.882 4.640 0.000 0.000 0.274 85 D C -0.560 175.754 176.300 0.025 0.000 1.215 85 D CA -0.666 53.332 54.000 -0.005 0.000 0.810 85 D CB 0.267 41.056 40.800 -0.017 0.000 1.248 85 D HN 0.053 nan 8.370 nan 0.000 0.517 86 D N 0.147 120.593 120.400 0.076 0.000 2.395 86 D HA 0.053 4.693 4.640 0.000 0.000 0.213 86 D C 0.122 176.586 176.300 0.272 0.000 1.110 86 D CA 0.110 54.223 54.000 0.188 0.000 0.835 86 D CB 0.626 41.578 40.800 0.255 0.000 0.965 86 D HN 0.238 nan 8.370 nan 0.000 0.505 87 T N 0.601 115.216 114.554 0.102 0.000 2.918 87 T HA 0.522 4.872 4.350 0.000 0.000 0.302 87 T C 0.778 175.522 174.700 0.073 0.000 1.045 87 T CA 0.178 62.309 62.100 0.052 0.000 1.114 87 T CB 1.507 70.182 68.868 -0.322 0.000 0.965 87 T HN 0.301 nan 8.240 nan 0.000 0.540 88 G N 1.031 109.965 108.800 0.225 0.000 2.353 88 G HA2 0.246 4.206 3.960 0.000 0.000 0.424 88 G HA3 0.246 4.206 3.960 0.000 0.000 0.424 88 G C -0.327 174.716 174.900 0.238 0.000 1.320 88 G CA -0.453 44.757 45.100 0.184 0.000 0.995 88 G HN 0.909 nan 8.290 nan 0.000 0.580 89 T N -0.821 113.781 114.554 0.081 0.000 2.832 89 T HA 0.615 4.965 4.350 0.000 0.000 0.296 89 T C -0.713 173.813 174.700 -0.290 0.000 0.968 89 T CA -0.066 62.009 62.100 -0.042 0.000 1.107 89 T CB 0.344 69.101 68.868 -0.186 0.000 0.916 89 T HN 0.598 nan 8.240 nan 0.000 0.517 90 Y N 3.867 124.051 120.300 -0.194 0.000 2.331 90 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 90 Y C -0.479 175.370 175.900 -0.084 0.000 0.992 90 Y CA -0.794 57.245 58.100 -0.102 0.000 1.121 90 Y CB 1.120 39.547 38.460 -0.056 0.000 1.184 90 Y HN 0.636 nan 8.280 nan 0.000 0.469 91 Y N 1.517 122.016 120.300 0.331 0.000 2.509 91 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 91 Y C 0.094 176.077 175.900 0.139 0.000 1.038 91 Y CA -1.616 56.614 58.100 0.218 0.000 1.089 91 Y CB 1.216 39.739 38.460 0.105 0.000 1.241 91 Y HN 0.661 nan 8.280 nan 0.000 0.468 92 c N 0.013 118.651 118.600 0.063 0.000 2.493 92 c HA 0.989 5.559 4.570 0.000 0.000 0.326 92 c C -0.018 173.959 174.090 -0.189 0.000 1.200 92 c CA -0.423 55.673 56.329 -0.387 0.000 1.739 92 c CB 0.667 42.593 42.510 -0.972 0.000 2.300 92 c HN 1.010 nan 8.230 nan 0.000 0.500 93 T N 0.262 114.695 114.554 -0.201 0.000 2.901 93 T HA 0.621 4.971 4.350 0.000 0.000 0.293 93 T C -0.762 173.885 174.700 -0.088 0.000 1.084 93 T CA -0.647 61.390 62.100 -0.105 0.000 1.008 93 T CB 1.524 70.356 68.868 -0.059 0.000 1.170 93 T HN 1.013 nan 8.240 nan 0.000 0.509 94 R N 0.684 121.127 120.500 -0.094 0.000 2.457 94 R HA 0.541 4.881 4.340 0.000 0.000 0.284 94 R C -1.519 174.716 176.300 -0.108 0.000 1.024 94 R CA -0.297 55.714 56.100 -0.149 0.000 1.025 94 R CB 0.910 30.958 30.300 -0.421 0.000 1.063 94 R HN 0.773 nan 8.270 nan 0.000 0.493 95 D N 3.035 123.406 120.400 -0.048 0.000 2.896 95 D HA 0.392 5.032 4.640 0.000 0.000 0.241 95 D C -0.062 176.229 176.300 -0.014 0.000 1.188 95 D CA -0.430 53.544 54.000 -0.044 0.000 0.879 95 D CB 1.880 42.643 40.800 -0.062 0.000 1.553 95 D HN 0.255 nan 8.370 nan 0.000 0.515 96 L N 0.620 121.823 121.223 -0.033 0.000 2.693 96 L HA 0.319 4.659 4.340 0.000 0.000 0.253 96 L C 1.234 178.100 176.870 -0.006 0.000 1.155 96 L CA -1.045 53.787 54.840 -0.014 0.000 1.026 96 L CB -0.068 41.995 42.059 0.007 0.000 1.817 96 L HN 0.383 nan 8.230 nan 0.000 0.556 97 Y N 0.955 121.176 120.300 -0.131 0.000 2.483 97 Y HA -0.292 4.258 4.550 0.000 0.000 0.261 97 Y C 1.153 176.977 175.900 -0.126 0.000 1.215 97 Y CA 1.452 59.476 58.100 -0.127 0.000 1.540 97 Y CB -0.365 38.036 38.460 -0.099 0.000 0.966 97 Y HN 0.644 nan 8.280 nan 0.000 0.624 98 G N -2.768 105.947 108.800 -0.141 0.000 4.081 98 G HA2 0.116 4.076 3.960 0.000 0.000 0.192 98 G HA3 0.116 4.076 3.960 0.000 0.000 0.192 98 G C 0.595 175.380 174.900 -0.193 0.000 0.917 98 G CA -0.136 44.819 45.100 -0.242 0.000 0.915 98 G HN 0.662 nan 8.290 nan 0.000 0.330 99 G N -0.665 108.054 108.800 -0.135 0.000 2.437 99 G HA2 0.661 4.621 3.960 0.000 0.000 0.319 99 G HA3 0.661 4.621 3.960 0.000 0.000 0.319 99 G C -0.524 174.324 174.900 -0.088 0.000 1.158 99 G CA -0.602 44.429 45.100 -0.115 0.000 0.899 99 G HN 1.082 nan 8.290 nan 0.000 0.502 100 F N -0.418 119.498 119.950 -0.057 0.000 2.164 100 F HA -0.152 4.375 4.527 0.000 0.000 0.455 100 F C -0.132 175.640 175.800 -0.047 0.000 1.290 100 F CA -0.093 57.894 58.000 -0.023 0.000 1.431 100 F CB -0.010 39.016 39.000 0.043 0.000 3.308 100 F HN 0.677 nan 8.300 nan 0.000 0.575 101 D N 1.582 121.858 120.400 -0.207 0.000 2.541 101 D HA 0.731 5.371 4.640 0.000 0.000 0.276 101 D C -1.003 175.483 176.300 0.311 0.000 1.190 101 D CA 0.442 54.455 54.000 0.022 0.000 1.095 101 D CB 1.505 42.267 40.800 -0.062 0.000 1.173 101 D HN 0.548 nan 8.370 nan 0.000 0.604 102 F N 0.625 120.685 119.950 0.184 0.000 3.322 102 F HA 0.081 4.608 4.527 0.000 0.000 0.273 102 F C -1.949 174.037 175.800 0.311 0.000 0.825 102 F CA -0.659 57.456 58.000 0.192 0.000 1.541 102 F CB -0.578 38.552 39.000 0.217 0.000 1.636 102 F HN 0.305 nan 8.300 nan 0.000 0.865 103 W N 5.627 126.716 121.300 -0.351 0.000 2.335 103 W HA 0.484 5.144 4.660 0.000 0.000 0.306 103 W C 0.850 177.148 176.519 -0.368 0.000 1.216 103 W CA 0.058 57.271 57.345 -0.221 0.000 1.237 103 W CB 1.839 31.190 29.460 -0.182 0.000 1.243 103 W HN 0.808 nan 8.180 nan 0.000 0.493 104 G N 4.683 113.366 108.800 -0.195 0.000 3.159 104 G HA2 0.090 4.050 3.960 0.000 0.000 0.232 104 G HA3 0.090 4.050 3.960 0.000 0.000 0.232 104 G C -2.312 172.553 174.900 -0.058 0.000 1.116 104 G CA -0.302 44.693 45.100 -0.176 0.000 0.767 104 G HN 0.186 nan 8.290 nan 0.000 0.547 105 P HA 0.191 nan 4.420 nan 0.000 0.274 105 P C 0.459 177.815 177.300 0.093 0.000 1.264 105 P CA 0.171 63.315 63.100 0.073 0.000 0.795 105 P CB 0.609 32.417 31.700 0.181 0.000 1.064 106 G N -1.050 107.799 108.800 0.083 0.000 3.161 106 G HA2 0.503 4.463 3.960 0.000 0.000 0.328 106 G HA3 0.503 4.463 3.960 0.000 0.000 0.328 106 G C -0.332 174.626 174.900 0.097 0.000 1.037 106 G CA -0.041 45.100 45.100 0.069 0.000 1.416 106 G HN 0.695 nan 8.290 nan 0.000 0.486 107 T N 0.100 114.744 114.554 0.150 0.000 2.677 107 T HA 0.528 4.878 4.350 0.000 0.000 0.305 107 T C 0.079 174.902 174.700 0.205 0.000 1.569 107 T CA -0.667 61.546 62.100 0.189 0.000 0.984 107 T CB 1.297 70.330 68.868 0.275 0.000 1.629 107 T HN -0.014 nan 8.240 nan 0.000 0.494 108 M N 0.727 120.444 119.600 0.194 0.000 2.251 108 M HA 0.439 4.919 4.480 0.000 0.000 0.173 108 M C 1.581 177.982 176.300 0.169 0.000 1.520 108 M CA 0.610 56.000 55.300 0.149 0.000 1.619 108 M CB -1.398 31.252 32.600 0.084 0.000 0.908 108 M HN 0.734 nan 8.290 nan 0.000 0.731 109 V N -1.618 118.354 119.914 0.097 0.000 4.635 109 V HA 0.720 4.840 4.120 0.000 0.000 0.272 109 V C -0.344 175.854 176.094 0.174 0.000 1.265 109 V CA -0.259 62.087 62.300 0.077 0.000 0.747 109 V CB 0.735 32.587 31.823 0.049 0.000 1.246 109 V HN 0.730 nan 8.190 nan 0.000 0.404 110 T N -0.107 114.527 114.554 0.133 0.000 3.712 110 T HA 0.161 4.511 4.350 0.000 0.000 0.299 110 T C -0.793 173.920 174.700 0.022 0.000 0.706 110 T CA -0.177 61.985 62.100 0.103 0.000 0.961 110 T CB -0.544 68.420 68.868 0.161 0.000 1.326 110 T HN 1.566 nan 8.240 nan 0.000 0.459 111 V N 1.970 121.871 119.914 -0.023 0.000 3.209 111 V HA 0.433 4.553 4.120 0.000 0.000 0.305 111 V C 1.129 177.138 176.094 -0.142 0.000 1.127 111 V CA -0.278 61.953 62.300 -0.114 0.000 1.235 111 V CB 0.221 32.007 31.823 -0.061 0.000 0.987 111 V HN 0.979 nan 8.190 nan 0.000 0.499 112 S N 1.604 117.171 115.700 -0.221 0.000 2.617 112 S HA 0.502 4.972 4.470 0.000 0.000 0.269 112 S C 0.037 174.587 174.600 -0.084 0.000 1.292 112 S CA -0.519 57.629 58.200 -0.086 0.000 1.010 112 S CB 1.274 64.384 63.200 -0.151 0.000 0.944 112 S HN 0.927 nan 8.310 nan 0.000 0.536 113 S N 0.925 116.590 115.700 -0.060 0.000 2.640 113 S HA 0.447 4.917 4.470 0.000 0.000 0.320 113 S C -0.930 173.495 174.600 -0.291 0.000 1.097 113 S CA -0.605 57.472 58.200 -0.206 0.000 1.092 113 S CB 0.560 63.699 63.200 -0.101 0.000 0.988 113 S HN 0.568 nan 8.310 nan 0.000 0.470 114 V N 6.416 126.083 119.914 -0.411 0.000 2.333 114 V HA 0.501 4.621 4.120 0.000 0.000 0.274 114 V C -1.020 174.812 176.094 -0.438 0.000 1.028 114 V CA -0.276 61.844 62.300 -0.299 0.000 0.851 114 V CB 0.322 32.027 31.823 -0.196 0.000 1.000 114 V HN 0.790 nan 8.190 nan 0.000 0.456 115 F N 7.198 127.152 119.950 0.007 0.000 2.482 115 F HA 0.568 5.095 4.527 0.000 0.000 0.331 115 F C -1.807 174.008 175.800 0.026 0.000 1.115 115 F CA -2.483 55.526 58.000 0.014 0.000 0.955 115 F CB 1.828 40.835 39.000 0.012 0.000 1.136 115 F HN 0.357 nan 8.300 nan 0.000 0.452 116 P HA 0.188 nan 4.420 nan 0.000 0.272 116 P C -0.931 176.452 177.300 0.138 0.000 1.254 116 P CA -0.196 62.995 63.100 0.151 0.000 0.795 116 P CB 0.915 32.697 31.700 0.137 0.000 1.022 117 L N -0.092 121.198 121.223 0.112 0.000 2.441 117 L HA 0.720 5.060 4.340 0.000 0.000 0.270 117 L C -0.479 176.395 176.870 0.006 0.000 0.973 117 L CA -0.521 54.355 54.840 0.061 0.000 0.842 117 L CB 1.703 43.802 42.059 0.066 0.000 1.239 117 L HN 0.464 nan 8.230 nan 0.000 0.406 118 A N 4.056 126.877 122.820 0.001 0.000 2.604 118 A HA 0.885 5.205 4.320 0.000 0.000 0.295 118 A C -2.830 174.766 177.584 0.021 0.000 1.067 118 A CA -1.049 50.973 52.037 -0.025 0.000 0.683 118 A CB 1.423 20.463 19.000 0.067 0.000 1.281 118 A HN 0.420 nan 8.150 nan 0.000 0.407 119 P HA 0.289 nan 4.420 nan 0.000 0.268 119 P C 0.625 177.975 177.300 0.085 0.000 1.204 119 P CA 0.321 63.458 63.100 0.062 0.000 0.768 119 P CB 0.589 32.345 31.700 0.094 0.000 0.842 120 G N 1.494 110.326 108.800 0.054 0.000 3.284 120 G HA2 0.274 4.234 3.960 0.000 0.000 0.251 120 G HA3 0.274 4.234 3.960 0.000 0.000 0.251 120 G C 0.546 175.476 174.900 0.050 0.000 0.913 120 G CA 0.317 45.445 45.100 0.048 0.000 1.947 120 G HN 0.494 nan 8.290 nan 0.000 0.635 121 S N -0.473 115.269 115.700 0.071 0.000 2.512 121 S HA -0.325 4.145 4.470 0.000 0.000 0.252 121 S C 2.399 177.042 174.600 0.072 0.000 1.147 121 S CA 1.090 59.329 58.200 0.066 0.000 2.484 121 S CB -1.804 61.421 63.200 0.042 0.000 0.785 121 S HN 1.956 nan 8.310 nan 0.000 0.482 122 A N 2.527 125.378 122.820 0.052 0.000 2.818 122 A HA -0.084 4.236 4.320 0.000 0.000 0.286 122 A C 1.278 178.895 177.584 0.054 0.000 2.020 122 A CA 3.342 55.405 52.037 0.044 0.000 1.039 122 A CB -1.911 17.111 19.000 0.036 0.000 0.577 122 A HN 2.459 nan 8.150 nan 0.000 0.390 123 A N -1.442 121.416 122.820 0.063 0.000 2.546 123 A HA 0.410 4.730 4.320 0.000 0.000 0.243 123 A C 0.749 178.397 177.584 0.108 0.000 1.063 123 A CA 1.508 53.589 52.037 0.073 0.000 0.757 123 A CB 0.572 19.613 19.000 0.068 0.000 0.991 123 A HN 0.981 nan 8.150 nan 0.000 0.503 124 Q N 1.038 120.887 119.800 0.083 0.000 2.129 124 Q HA 0.042 4.382 4.340 0.000 0.000 0.164 124 Q C 1.683 177.720 176.000 0.061 0.000 0.573 124 Q CA 1.911 57.759 55.803 0.074 0.000 0.812 124 Q CB -0.222 28.541 28.738 0.043 0.000 1.106 124 Q HN 0.708 nan 8.270 nan 0.000 0.405 125 T N -0.566 114.012 114.554 0.041 0.000 3.054 125 T HA 0.164 4.514 4.350 0.000 0.000 0.259 125 T C 0.816 175.536 174.700 0.034 0.000 1.092 125 T CA 0.380 62.498 62.100 0.030 0.000 1.121 125 T CB -0.467 68.412 68.868 0.018 0.000 0.912 125 T HN 0.261 nan 8.240 nan 0.000 0.489 126 N N 2.729 121.450 118.700 0.035 0.000 2.357 126 N HA 0.012 4.752 4.740 0.000 0.000 0.257 126 N C 0.627 176.159 175.510 0.037 0.000 1.250 126 N CA 0.301 53.368 53.050 0.029 0.000 0.862 126 N CB 0.443 38.943 38.487 0.023 0.000 1.066 126 N HN 0.305 nan 8.380 nan 0.000 0.468 127 S N 3.901 119.618 115.700 0.028 0.000 4.280 127 S HA -0.178 4.292 4.470 0.000 0.000 0.367 127 S C 0.110 174.736 174.600 0.043 0.000 1.623 127 S CA 0.770 58.989 58.200 0.031 0.000 2.065 127 S CB -0.320 62.890 63.200 0.018 0.000 1.116 127 S HN 0.784 nan 8.310 nan 0.000 0.241 128 M N -0.283 119.336 119.600 0.031 0.000 4.031 128 M HA -0.066 4.414 4.480 0.000 0.000 0.157 128 M C -0.875 175.437 176.300 0.020 0.000 1.530 128 M CA 0.214 55.517 55.300 0.005 0.000 1.092 128 M CB -2.547 30.050 32.600 -0.005 0.000 1.345 128 M HN 1.227 nan 8.290 nan 0.000 0.210 129 V N 0.572 120.474 119.914 -0.020 0.000 2.882 129 V HA 0.791 4.911 4.120 0.000 0.000 0.295 129 V C -0.291 175.672 176.094 -0.219 0.000 1.273 129 V CA -0.225 62.024 62.300 -0.085 0.000 0.949 129 V CB 2.029 33.812 31.823 -0.068 0.000 1.071 129 V HN 0.847 nan 8.190 nan 0.000 0.432 130 T N 5.501 119.922 114.554 -0.221 0.000 2.767 130 T HA 0.747 5.097 4.350 0.000 0.000 0.288 130 T C -0.609 173.893 174.700 -0.330 0.000 0.963 130 T CA -0.136 61.808 62.100 -0.259 0.000 1.019 130 T CB 0.546 69.310 68.868 -0.174 0.000 0.923 130 T HN 0.636 nan 8.240 nan 0.000 0.468 131 L N 3.623 124.601 121.223 -0.408 0.000 2.267 131 L HA 1.021 5.361 4.340 0.000 0.000 0.264 131 L C 0.898 177.617 176.870 -0.252 0.000 1.021 131 L CA -0.434 54.172 54.840 -0.391 0.000 0.861 131 L CB 1.472 43.223 42.059 -0.514 0.000 1.443 131 L HN 0.907 nan 8.230 nan 0.000 0.475 132 G N -1.686 107.103 108.800 -0.019 0.000 2.488 132 G HA2 0.483 4.443 3.960 0.000 0.000 0.301 132 G HA3 0.483 4.443 3.960 0.000 0.000 0.301 132 G C -2.002 173.158 174.900 0.433 0.000 1.339 132 G CA -0.011 45.238 45.100 0.248 0.000 0.803 132 G HN 0.744 nan 8.290 nan 0.000 0.482 133 c N 0.515 119.324 118.600 0.348 0.000 2.931 133 c HA 0.365 4.935 4.570 0.000 0.000 0.380 133 c C -0.647 173.517 174.090 0.123 0.000 0.876 133 c CA -0.836 55.614 56.329 0.201 0.000 1.188 133 c CB -0.797 41.804 42.510 0.152 0.000 1.500 133 c HN 1.086 nan 8.230 nan 0.000 0.597 134 L N 5.237 126.540 121.223 0.133 0.000 2.678 134 L HA 0.358 4.698 4.340 0.000 0.000 0.276 134 L C 0.034 176.982 176.870 0.130 0.000 1.142 134 L CA 0.822 55.739 54.840 0.129 0.000 0.961 134 L CB 0.427 42.570 42.059 0.139 0.000 1.291 134 L HN 0.498 nan 8.230 nan 0.000 0.476 135 V N 6.797 126.777 119.914 0.109 0.000 2.389 135 V HA 0.296 4.416 4.120 0.000 0.000 0.264 135 V C 0.406 176.603 176.094 0.171 0.000 1.049 135 V CA -0.303 62.060 62.300 0.106 0.000 0.932 135 V CB 0.677 32.568 31.823 0.112 0.000 1.011 135 V HN 0.774 nan 8.190 nan 0.000 0.475 136 K N 3.560 124.043 120.400 0.138 0.000 2.395 136 K HA 0.661 4.981 4.320 0.000 0.000 0.247 136 K C 0.390 177.026 176.600 0.059 0.000 0.973 136 K CA -0.118 56.233 56.287 0.107 0.000 0.828 136 K CB 1.930 34.527 32.500 0.162 0.000 1.272 136 K HN 0.848 nan 8.250 nan 0.000 0.439 137 G N 3.090 111.865 108.800 -0.042 0.000 2.354 137 G HA2 -0.257 3.703 3.960 0.000 0.000 0.278 137 G HA3 -0.257 3.703 3.960 0.000 0.000 0.278 137 G C -0.744 174.140 174.900 -0.027 0.000 0.953 137 G CA 1.232 46.294 45.100 -0.065 0.000 1.346 137 G HN 0.625 nan 8.290 nan 0.000 0.467 138 Y N 0.057 120.352 120.300 -0.008 0.000 3.326 138 Y HA 0.849 5.399 4.550 0.000 0.000 0.269 138 Y C 0.442 176.440 175.900 0.163 0.000 2.118 138 Y CA -2.328 55.696 58.100 -0.126 0.000 0.942 138 Y CB 0.086 38.251 38.460 -0.492 0.000 1.585 138 Y HN 1.653 nan 8.280 nan 0.000 0.542 139 F N 0.838 121.124 119.950 0.559 0.000 2.135 139 F HA -0.116 4.411 4.527 0.000 0.000 0.500 139 F C -2.626 173.353 175.800 0.298 0.000 1.270 139 F CA -0.616 57.634 58.000 0.417 0.000 1.604 139 F CB -0.683 38.451 39.000 0.223 0.000 2.638 139 F HN 0.424 nan 8.300 nan 0.000 0.715 140 P HA 0.127 nan 4.420 nan 0.000 0.193 140 P C 0.376 177.135 177.300 -0.902 0.000 1.119 140 P CA 1.353 63.545 63.100 -1.513 0.000 0.798 140 P CB 0.417 31.666 31.700 -0.751 0.000 0.698 141 E N -2.031 117.685 120.200 -0.806 0.000 3.208 141 E HA 0.266 4.616 4.350 0.000 0.000 0.217 141 E C -2.012 174.242 176.600 -0.576 0.000 1.211 141 E CA -0.224 55.670 56.400 -0.844 0.000 1.104 141 E CB -0.452 28.331 29.700 -1.527 0.000 2.792 141 E HN 0.098 nan 8.360 nan 0.000 0.552 142 P HA 0.116 nan 4.420 nan 0.000 0.289 142 P C -0.205 176.775 177.300 -0.533 0.000 1.299 142 P CA -0.144 62.693 63.100 -0.439 0.000 0.766 142 P CB 0.674 32.196 31.700 -0.296 0.000 1.226 143 V N -4.518 115.137 119.914 -0.431 0.000 3.204 143 V HA 0.959 5.079 4.120 0.000 0.000 0.316 143 V C -0.681 175.290 176.094 -0.206 0.000 1.160 143 V CA -0.704 61.388 62.300 -0.346 0.000 1.044 143 V CB 1.236 32.804 31.823 -0.425 0.000 1.136 143 V HN 0.728 nan 8.190 nan 0.000 0.455 144 T N -0.775 113.686 114.554 -0.155 0.000 3.867 144 T HA 0.467 4.817 4.350 0.000 0.000 0.308 144 T C -0.719 173.916 174.700 -0.109 0.000 0.716 144 T CA -0.063 61.975 62.100 -0.104 0.000 1.031 144 T CB -0.128 68.684 68.868 -0.093 0.000 1.062 144 T HN 1.718 nan 8.240 nan 0.000 0.482 145 V N 0.412 120.257 119.914 -0.116 0.000 2.743 145 V HA 0.982 5.102 4.120 0.000 0.000 0.301 145 V C 0.235 176.223 176.094 -0.178 0.000 1.057 145 V CA -0.458 61.714 62.300 -0.213 0.000 1.006 145 V CB 1.183 32.746 31.823 -0.435 0.000 1.024 145 V HN 1.067 nan 8.190 nan 0.000 0.473 146 T N 0.372 114.774 114.554 -0.253 0.000 2.861 146 T HA 0.631 4.981 4.350 0.000 0.000 0.287 146 T C -1.153 173.401 174.700 -0.243 0.000 1.003 146 T CA -0.424 61.603 62.100 -0.122 0.000 0.977 146 T CB 1.219 70.070 68.868 -0.028 0.000 0.996 146 T HN 0.760 nan 8.240 nan 0.000 0.448 147 W N 1.271 122.584 121.300 0.021 0.000 2.365 147 W HA 0.501 5.161 4.660 0.000 0.000 0.316 147 W C 0.880 177.413 176.519 0.023 0.000 1.164 147 W CA -0.316 57.043 57.345 0.024 0.000 1.204 147 W CB 0.289 29.765 29.460 0.026 0.000 1.213 147 W HN 0.898 nan 8.180 nan 0.000 0.539 148 N N 2.538 121.396 118.700 0.262 0.000 2.724 148 N HA -0.296 4.444 4.740 0.000 0.000 0.293 148 N C 0.614 176.189 175.510 0.108 0.000 1.090 148 N CA 0.891 54.040 53.050 0.164 0.000 0.793 148 N CB -0.332 38.261 38.487 0.176 0.000 0.958 148 N HN 0.623 nan 8.380 nan 0.000 0.575 149 S N 1.369 117.107 115.700 0.065 0.000 3.405 149 S HA -0.244 4.226 4.470 0.000 0.000 0.378 149 S C 1.116 175.748 174.600 0.053 0.000 1.012 149 S CA 1.832 60.056 58.200 0.040 0.000 1.144 149 S CB -1.634 61.587 63.200 0.034 0.000 0.903 149 S HN 1.390 nan 8.310 nan 0.000 0.470 150 G N -0.632 108.216 108.800 0.079 0.000 2.283 150 G HA2 -0.108 3.852 3.960 0.000 0.000 0.280 150 G HA3 -0.108 3.852 3.960 0.000 0.000 0.280 150 G C 0.637 175.584 174.900 0.079 0.000 1.029 150 G CA 0.814 45.967 45.100 0.088 0.000 0.840 150 G HN 1.846 nan 8.290 nan 0.000 0.505 151 A N -1.147 121.724 122.820 0.085 0.000 2.220 151 A HA 0.635 4.955 4.320 0.000 0.000 0.211 151 A C 1.976 179.602 177.584 0.071 0.000 1.176 151 A CA 0.871 52.949 52.037 0.068 0.000 0.834 151 A CB 0.092 19.129 19.000 0.062 0.000 0.868 151 A HN 0.415 nan 8.150 nan 0.000 0.488 152 L N -1.648 119.633 121.223 0.096 0.000 2.467 152 L HA 0.151 4.491 4.340 0.000 0.000 0.193 152 L C 2.013 178.921 176.870 0.065 0.000 1.324 152 L CA 1.357 56.245 54.840 0.080 0.000 2.976 152 L CB -0.766 41.359 42.059 0.109 0.000 2.863 152 L HN 0.533 nan 8.230 nan 0.000 1.094 153 S N -1.341 114.401 115.700 0.070 0.000 1.356 153 S HA -0.175 4.295 4.470 0.000 0.000 0.252 153 S C 0.516 175.139 174.600 0.038 0.000 0.626 153 S CA 0.867 59.108 58.200 0.070 0.000 1.154 153 S CB -1.698 61.541 63.200 0.066 0.000 0.913 153 S HN 0.780 nan 8.310 nan 0.000 0.491 154 S N 0.996 116.705 115.700 0.016 0.000 2.632 154 S HA 0.610 5.080 4.470 0.000 0.000 0.271 154 S C 1.237 175.823 174.600 -0.024 0.000 1.260 154 S CA 0.693 58.895 58.200 0.004 0.000 1.010 154 S CB 1.063 64.262 63.200 -0.001 0.000 0.965 154 S HN 2.396 nan 8.310 nan 0.000 0.534 155 G N -0.221 108.562 108.800 -0.028 0.000 2.154 155 G HA2 -0.166 3.794 3.960 0.000 0.000 0.186 155 G HA3 -0.166 3.794 3.960 0.000 0.000 0.186 155 G C -0.145 174.698 174.900 -0.095 0.000 1.000 155 G CA -0.213 44.842 45.100 -0.075 0.000 0.664 155 G HN 1.021 nan 8.290 nan 0.000 0.513 156 V N 1.012 120.909 119.914 -0.029 0.000 2.775 156 V HA 0.529 4.649 4.120 0.000 0.000 0.299 156 V C 0.745 176.928 176.094 0.147 0.000 1.062 156 V CA -0.043 62.244 62.300 -0.021 0.000 1.063 156 V CB 1.512 33.393 31.823 0.097 0.000 0.994 156 V HN 0.399 nan 8.190 nan 0.000 0.483 157 H N 1.999 121.068 119.070 -0.002 0.000 3.080 157 H HA 0.098 4.654 4.556 0.000 0.000 0.211 157 H C 0.130 175.470 175.328 0.020 0.000 1.359 157 H CA -0.146 55.859 56.048 -0.072 0.000 1.322 157 H CB 1.052 30.731 29.762 -0.138 0.000 2.164 157 H HN 0.786 nan 8.280 nan 0.000 0.526 158 T N 0.122 114.768 114.554 0.152 0.000 2.775 158 T HA 0.223 4.573 4.350 0.000 0.000 0.287 158 T C 0.495 175.308 174.700 0.188 0.000 0.909 158 T CA -0.404 61.870 62.100 0.290 0.000 1.081 158 T CB -0.932 68.067 68.868 0.219 0.000 0.891 158 T HN 0.130 nan 8.240 nan 0.000 0.544 159 F N 4.265 124.260 119.950 0.075 0.000 2.490 159 F HA 0.328 4.855 4.527 0.000 0.000 0.336 159 F C -0.988 174.848 175.800 0.059 0.000 1.178 159 F CA -2.202 55.830 58.000 0.053 0.000 1.301 159 F CB -0.123 38.922 39.000 0.075 0.000 1.175 159 F HN 0.390 nan 8.300 nan 0.000 0.593 160 P HA 0.225 nan 4.420 nan 0.000 0.285 160 P C -1.270 176.142 177.300 0.187 0.000 1.282 160 P CA -0.394 62.805 63.100 0.164 0.000 0.778 160 P CB 0.337 32.115 31.700 0.130 0.000 1.222 161 A N -0.797 122.120 122.820 0.160 0.000 2.435 161 A HA 0.635 4.955 4.320 0.000 0.000 0.304 161 A C -0.288 177.414 177.584 0.195 0.000 1.064 161 A CA -0.569 51.571 52.037 0.172 0.000 0.727 161 A CB 1.258 20.379 19.000 0.202 0.000 1.284 161 A HN 0.387 nan 8.150 nan 0.000 0.415 162 V N -0.130 119.882 119.914 0.162 0.000 3.302 162 V HA 0.880 5.000 4.120 0.000 0.000 0.316 162 V C -0.608 175.563 176.094 0.129 0.000 1.111 162 V CA -0.868 61.526 62.300 0.157 0.000 1.029 162 V CB 1.458 33.328 31.823 0.079 0.000 1.170 162 V HN 1.023 nan 8.190 nan 0.000 0.452 163 L N 1.737 122.968 121.223 0.014 0.000 2.305 163 L HA 0.629 4.969 4.340 0.000 0.000 0.284 163 L C 0.064 176.822 176.870 -0.186 0.000 1.013 163 L CA 0.197 54.898 54.840 -0.232 0.000 0.819 163 L CB 0.968 42.861 42.059 -0.277 0.000 1.227 163 L HN 0.999 nan 8.230 nan 0.000 0.417 164 Q N 1.486 121.148 119.800 -0.230 0.000 2.782 164 Q HA 0.308 4.648 4.340 0.000 0.000 0.186 164 Q C 0.421 176.312 176.000 -0.181 0.000 1.106 164 Q CA 0.620 56.322 55.803 -0.168 0.000 0.757 164 Q CB 0.588 29.234 28.738 -0.154 0.000 3.979 164 Q HN 0.676 nan 8.270 nan 0.000 0.389 165 S N -0.163 115.447 115.700 -0.150 0.000 3.844 165 S HA 0.311 4.781 4.470 0.000 0.000 0.193 165 S C 0.792 175.277 174.600 -0.191 0.000 1.255 165 S CA 0.452 58.567 58.200 -0.140 0.000 1.028 165 S CB -1.486 61.654 63.200 -0.101 0.000 1.436 165 S HN 0.941 nan 8.310 nan 0.000 0.442 166 G N 0.521 109.162 108.800 -0.264 0.000 2.176 166 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 166 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 166 G C -0.147 174.436 174.900 -0.527 0.000 0.979 166 G CA 0.229 45.093 45.100 -0.392 0.000 0.641 166 G HN 0.618 nan 8.290 nan 0.000 0.530 167 L N -0.294 120.688 121.223 -0.403 0.000 2.342 167 L HA 0.631 4.971 4.340 0.000 0.000 0.271 167 L C 0.024 176.632 176.870 -0.437 0.000 1.008 167 L CA -1.230 53.399 54.840 -0.351 0.000 0.818 167 L CB 1.590 43.534 42.059 -0.192 0.000 1.296 167 L HN 0.125 nan 8.230 nan 0.000 0.427 168 Y N 0.556 120.646 120.300 -0.351 0.000 2.352 168 Y HA 0.459 5.009 4.550 0.000 0.000 0.326 168 Y C 0.541 175.893 175.900 -0.914 0.000 1.166 168 Y CA -0.053 57.708 58.100 -0.565 0.000 1.182 168 Y CB 2.013 40.086 38.460 -0.645 0.000 1.216 168 Y HN 0.418 nan 8.280 nan 0.000 0.474 169 T N 3.293 117.649 114.554 -0.330 0.000 2.932 169 T HA 0.545 4.895 4.350 0.000 0.000 0.318 169 T C -0.461 174.270 174.700 0.052 0.000 1.265 169 T CA -0.556 61.454 62.100 -0.150 0.000 1.036 169 T CB 0.649 69.470 68.868 -0.078 0.000 1.209 169 T HN 0.629 nan 8.240 nan 0.000 0.484 170 L N 1.778 123.093 121.223 0.154 0.000 3.194 170 L HA 0.741 5.081 4.340 0.000 0.000 0.183 170 L C 0.373 177.293 176.870 0.085 0.000 1.359 170 L CA -0.441 54.493 54.840 0.157 0.000 1.759 170 L CB -0.424 41.758 42.059 0.206 0.000 1.854 170 L HN 0.825 nan 8.230 nan 0.000 0.906 171 T N 0.313 114.935 114.554 0.113 0.000 2.890 171 T HA -0.067 4.283 4.350 0.000 0.000 0.465 171 T C -0.663 174.139 174.700 0.171 0.000 0.784 171 T CA 0.224 62.366 62.100 0.071 0.000 2.423 171 T CB -0.822 68.001 68.868 -0.075 0.000 1.737 171 T HN 0.688 nan 8.240 nan 0.000 0.655 172 S N 3.602 119.482 115.700 0.299 0.000 2.585 172 S HA 0.890 5.360 4.470 0.000 0.000 0.277 172 S C 0.338 175.310 174.600 0.619 0.000 1.241 172 S CA 0.536 59.040 58.200 0.506 0.000 1.041 172 S CB 1.668 65.141 63.200 0.455 0.000 0.987 172 S HN 1.950 nan 8.310 nan 0.000 0.512 173 S N 2.098 118.142 115.700 0.574 0.000 2.697 173 S HA 0.831 5.301 4.470 0.000 0.000 0.289 173 S C -1.124 173.258 174.600 -0.363 0.000 1.149 173 S CA -0.672 57.639 58.200 0.185 0.000 0.850 173 S CB 1.398 64.718 63.200 0.199 0.000 1.151 173 S HN 1.455 nan 8.310 nan 0.000 0.491 174 V N 0.948 120.431 119.914 -0.719 0.000 2.851 174 V HA 0.669 4.789 4.120 0.000 0.000 0.307 174 V C -0.602 175.196 176.094 -0.493 0.000 1.129 174 V CA -0.088 61.711 62.300 -0.835 0.000 0.932 174 V CB 2.045 32.995 31.823 -1.455 0.000 1.024 174 V HN 1.185 nan 8.190 nan 0.000 0.426 175 T N 4.207 118.555 114.554 -0.342 0.000 2.923 175 T HA 0.886 5.236 4.350 0.000 0.000 0.281 175 T C -1.062 173.520 174.700 -0.197 0.000 0.995 175 T CA -0.384 61.569 62.100 -0.245 0.000 0.985 175 T CB 1.631 70.386 68.868 -0.188 0.000 1.114 175 T HN 0.877 nan 8.240 nan 0.000 0.548 176 V N 2.383 122.217 119.914 -0.132 0.000 2.782 176 V HA 0.227 4.347 4.120 0.000 0.000 0.249 176 V C -2.756 173.335 176.094 -0.006 0.000 1.793 176 V CA -1.487 60.772 62.300 -0.068 0.000 0.874 176 V CB 2.306 34.078 31.823 -0.086 0.000 1.347 176 V HN 0.685 nan 8.190 nan 0.000 0.465 177 P HA 0.124 nan 4.420 nan 0.000 0.268 177 P C 0.895 178.265 177.300 0.116 0.000 1.204 177 P CA 0.534 63.666 63.100 0.053 0.000 0.768 177 P CB 1.011 32.734 31.700 0.038 0.000 0.842 178 S N 3.127 118.908 115.700 0.136 0.000 2.407 178 S HA -0.209 4.261 4.470 0.000 0.000 0.235 178 S C 1.947 176.615 174.600 0.114 0.000 1.036 178 S CA 2.193 60.511 58.200 0.196 0.000 1.013 178 S CB -1.028 62.246 63.200 0.124 0.000 0.820 178 S HN 0.611 nan 8.310 nan 0.000 0.476 179 S N 0.709 116.452 115.700 0.071 0.000 2.402 179 S HA -0.160 4.310 4.470 0.000 0.000 0.233 179 S C 1.819 176.446 174.600 0.046 0.000 1.030 179 S CA 1.836 60.058 58.200 0.038 0.000 1.003 179 S CB -1.589 61.631 63.200 0.032 0.000 0.813 179 S HN 0.833 nan 8.310 nan 0.000 0.477 180 T N -2.110 112.519 114.554 0.124 0.000 3.144 180 T HA 0.188 4.539 4.350 0.000 0.000 0.249 180 T C 1.016 175.807 174.700 0.153 0.000 1.089 180 T CA -0.178 61.985 62.100 0.106 0.000 0.989 180 T CB -0.641 68.286 68.868 0.098 0.000 0.992 180 T HN 0.848 nan 8.240 nan 0.000 0.540 181 W N 2.036 123.339 121.300 0.005 0.000 2.926 181 W HA 0.532 5.192 4.660 0.000 0.000 0.419 181 W C -0.146 176.385 176.519 0.020 0.000 0.993 181 W CA -0.705 56.647 57.345 0.011 0.000 2.025 181 W CB -0.842 28.620 29.460 0.004 0.000 1.152 181 W HN 0.291 nan 8.180 nan 0.000 0.659 182 S N 1.024 116.540 115.700 -0.306 0.000 2.707 182 S HA 0.398 4.868 4.470 0.000 0.000 0.276 182 S C 0.599 175.138 174.600 -0.101 0.000 1.179 182 S CA 0.159 58.196 58.200 -0.272 0.000 0.992 182 S CB 1.262 64.304 63.200 -0.262 0.000 1.030 182 S HN 0.608 nan 8.310 nan 0.000 0.554 183 S N 1.265 116.917 115.700 -0.080 0.000 4.026 183 S HA -0.151 4.319 4.470 0.000 0.000 0.305 183 S C -0.282 174.318 174.600 0.000 0.000 0.787 183 S CA 1.127 59.308 58.200 -0.032 0.000 1.314 183 S CB -1.855 61.329 63.200 -0.027 0.000 1.849 183 S HN 1.308 nan 8.310 nan 0.000 0.444 184 Q N 0.151 119.960 119.800 0.015 0.000 3.217 184 Q HA 0.032 4.372 4.340 0.000 0.000 0.107 184 Q C -0.803 175.244 176.000 0.078 0.000 1.441 184 Q CA 0.669 56.500 55.803 0.047 0.000 0.705 184 Q CB -1.087 27.684 28.738 0.055 0.000 0.758 184 Q HN 2.079 nan 8.270 nan 0.000 0.408 185 A N 2.517 125.395 122.820 0.097 0.000 2.331 185 A HA 0.741 5.061 4.320 0.000 0.000 0.320 185 A C -0.631 177.059 177.584 0.177 0.000 1.138 185 A CA -0.052 52.071 52.037 0.143 0.000 0.790 185 A CB 1.778 20.845 19.000 0.112 0.000 1.206 185 A HN 0.632 nan 8.150 nan 0.000 0.470 186 V N 3.044 123.108 119.914 0.250 0.000 2.439 186 V HA 0.791 4.911 4.120 0.000 0.000 0.282 186 V C -0.422 175.836 176.094 0.274 0.000 1.039 186 V CA 0.379 62.829 62.300 0.250 0.000 0.913 186 V CB 1.281 33.240 31.823 0.226 0.000 0.983 186 V HN 0.972 nan 8.190 nan 0.000 0.460 187 T N 5.930 120.654 114.554 0.282 0.000 2.952 187 T HA 0.419 4.769 4.350 0.000 0.000 0.305 187 T C -0.199 174.589 174.700 0.146 0.000 1.064 187 T CA -0.291 61.936 62.100 0.211 0.000 1.008 187 T CB 0.956 69.888 68.868 0.106 0.000 1.078 187 T HN 1.143 nan 8.240 nan 0.000 0.459 188 c N 1.193 119.703 118.600 -0.150 0.000 2.480 188 c HA 0.796 5.366 4.570 0.000 0.000 0.344 188 c C 0.407 174.247 174.090 -0.416 0.000 1.380 188 c CA -0.629 55.210 56.329 -0.817 0.000 2.386 188 c CB -0.337 41.349 42.510 -1.374 0.000 2.210 188 c HN 1.098 nan 8.230 nan 0.000 0.640 189 N N -0.118 118.314 118.700 -0.447 0.000 3.151 189 N HA 0.286 5.026 4.740 0.000 0.000 0.219 189 N C -1.559 173.815 175.510 -0.227 0.000 1.434 189 N CA -0.301 52.603 53.050 -0.243 0.000 0.767 189 N CB 0.920 39.303 38.487 -0.174 0.000 1.564 189 N HN 0.657 nan 8.380 nan 0.000 0.612 190 V N 1.586 121.378 119.914 -0.204 0.000 2.834 190 V HA 0.837 4.957 4.120 0.000 0.000 0.301 190 V C 0.441 176.461 176.094 -0.123 0.000 1.066 190 V CA -0.086 62.113 62.300 -0.169 0.000 1.052 190 V CB 1.308 33.037 31.823 -0.157 0.000 1.021 190 V HN 0.694 nan 8.190 nan 0.000 0.480 191 A N 2.444 125.194 122.820 -0.116 0.000 2.517 191 A HA 0.639 4.959 4.320 0.000 0.000 0.297 191 A C -0.907 176.622 177.584 -0.091 0.000 1.050 191 A CA -0.452 51.531 52.037 -0.090 0.000 0.694 191 A CB 1.326 20.273 19.000 -0.089 0.000 1.277 191 A HN 0.928 nan 8.150 nan 0.000 0.400 192 H N 4.246 123.197 119.070 -0.199 0.000 2.488 192 H HA 0.263 4.819 4.556 0.000 0.000 0.237 192 H C -2.275 172.942 175.328 -0.184 0.000 1.395 192 H CA -1.540 54.354 56.048 -0.257 0.000 1.491 192 H CB 1.421 31.020 29.762 -0.273 0.000 1.567 192 H HN 0.406 nan 8.280 nan 0.000 0.508 193 P HA -0.076 nan 4.420 nan 0.000 0.227 193 P C 0.793 177.993 177.300 -0.167 0.000 1.145 193 P CA 0.746 63.746 63.100 -0.166 0.000 0.769 193 P CB 0.055 31.666 31.700 -0.148 0.000 0.769 194 A N -0.633 122.025 122.820 -0.269 0.000 2.610 194 A HA 0.398 4.718 4.320 0.000 0.000 0.286 194 A C 0.980 178.537 177.584 -0.045 0.000 1.306 194 A CA 0.420 52.351 52.037 -0.178 0.000 0.942 194 A CB -0.339 18.493 19.000 -0.280 0.000 1.112 194 A HN 0.167 nan 8.150 nan 0.000 0.527 195 S N -1.594 114.120 115.700 0.023 0.000 2.795 195 S HA 0.059 4.529 4.470 0.000 0.000 0.230 195 S C 0.342 174.968 174.600 0.044 0.000 0.749 195 S CA 0.638 58.890 58.200 0.087 0.000 1.066 195 S CB -1.373 61.963 63.200 0.227 0.000 1.466 195 S HN 0.752 nan 8.310 nan 0.000 0.502 196 S N 1.408 117.113 115.700 0.009 0.000 3.201 196 S HA -0.160 4.310 4.470 0.000 0.000 0.396 196 S C 0.513 175.109 174.600 -0.005 0.000 0.902 196 S CA 1.466 59.663 58.200 -0.005 0.000 1.213 196 S CB -1.897 61.301 63.200 -0.003 0.000 0.852 196 S HN 0.805 nan 8.310 nan 0.000 0.447 197 T N 2.386 116.942 114.554 0.004 0.000 2.869 197 T HA 0.318 4.668 4.350 0.000 0.000 0.295 197 T C 0.636 175.317 174.700 -0.031 0.000 0.987 197 T CA -0.211 61.880 62.100 -0.014 0.000 1.109 197 T CB 0.543 69.403 68.868 -0.013 0.000 0.932 197 T HN 0.015 nan 8.240 nan 0.000 0.518 198 K N 3.438 123.812 120.400 -0.043 0.000 3.350 198 K HA 0.264 4.584 4.320 0.000 0.000 0.167 198 K C -0.690 175.873 176.600 -0.062 0.000 1.058 198 K CA -0.262 55.994 56.287 -0.051 0.000 0.783 198 K CB 0.878 33.355 32.500 -0.039 0.000 0.872 198 K HN 0.352 nan 8.250 nan 0.000 0.561 199 V N 0.849 120.716 119.914 -0.079 0.000 2.881 199 V HA 0.165 4.285 4.120 0.000 0.000 0.303 199 V C -0.097 175.937 176.094 -0.099 0.000 1.070 199 V CA 0.080 62.326 62.300 -0.090 0.000 1.074 199 V CB 1.064 32.820 31.823 -0.112 0.000 1.012 199 V HN 0.330 nan 8.190 nan 0.000 0.482 200 D N 2.175 122.522 120.400 -0.088 0.000 2.323 200 D HA 0.298 4.938 4.640 0.000 0.000 0.242 200 D C -0.583 175.677 176.300 -0.066 0.000 1.347 200 D CA -0.396 53.553 54.000 -0.085 0.000 0.988 200 D CB 0.867 41.635 40.800 -0.055 0.000 1.314 200 D HN 0.210 nan 8.370 nan 0.000 0.564 201 K N 2.295 122.647 120.400 -0.079 0.000 2.292 201 K HA 0.270 4.590 4.320 0.000 0.000 0.270 201 K C 0.232 176.841 176.600 0.016 0.000 1.062 201 K CA -0.529 55.738 56.287 -0.034 0.000 0.916 201 K CB 1.473 33.949 32.500 -0.040 0.000 1.166 201 K HN 0.333 nan 8.250 nan 0.000 0.458 202 K N 2.342 122.771 120.400 0.049 0.000 2.229 202 K HA 0.090 4.410 4.320 0.000 0.000 0.250 202 K C 0.265 176.951 176.600 0.143 0.000 1.016 202 K CA 0.264 56.612 56.287 0.102 0.000 0.866 202 K CB 0.370 32.926 32.500 0.094 0.000 1.028 202 K HN 0.587 nan 8.250 nan 0.000 0.514 203 I N 2.753 123.450 120.570 0.212 0.000 2.761 203 I HA 0.059 4.229 4.170 0.000 0.000 0.321 203 I C -0.780 175.525 176.117 0.314 0.000 1.493 203 I CA -0.718 60.709 61.300 0.212 0.000 0.792 203 I CB 0.696 38.820 38.000 0.206 0.000 2.059 203 I HN 0.391 nan 8.210 nan 0.000 0.582 204 V N 0.833 120.943 119.914 0.327 0.000 3.230 204 V HA 0.173 4.293 4.120 0.000 0.000 0.302 204 V C -2.017 174.334 176.094 0.429 0.000 1.158 204 V CA -0.880 61.637 62.300 0.360 0.000 1.279 204 V CB -0.902 31.026 31.823 0.175 0.000 0.983 204 V HN 0.367 nan 8.190 nan 0.000 0.506 205 P HA 0.312 nan 4.420 nan 0.000 0.276 205 P C -0.171 177.237 177.300 0.180 0.000 1.235 205 P CA -0.299 62.999 63.100 0.331 0.000 0.772 205 P CB 0.407 32.106 31.700 -0.002 0.000 0.871 206 R N 1.845 122.456 120.500 0.185 0.000 2.679 206 R HA 0.126 4.466 4.340 0.000 0.000 0.268 206 R C -0.416 175.929 176.300 0.075 0.000 1.044 206 R CA 0.512 56.679 56.100 0.113 0.000 1.105 206 R CB 0.066 30.427 30.300 0.101 0.000 0.989 206 R HN 0.489 nan 8.270 nan 0.000 0.447 207 D N 1.815 122.247 120.400 0.054 0.000 2.421 207 D HA 0.329 4.969 4.640 0.000 0.000 0.254 207 D C -1.125 175.192 176.300 0.029 0.000 1.238 207 D CA -0.070 53.951 54.000 0.035 0.000 0.919 207 D CB 0.597 41.414 40.800 0.027 0.000 1.152 207 D HN 0.642 nan 8.370 nan 0.000 0.552 208 C N 0.000 119.315 119.300 0.026 0.000 2.653 208 C HA 0.000 4.460 4.460 0.000 0.000 0.325 208 C CA 0.000 59.030 59.018 0.020 0.000 1.963 208 C CB 0.000 27.752 27.740 0.020 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568