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 3bz4_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.557 176.600 -0.071 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 V N 3.845 123.693 119.914 -0.111 0.000 2.521 2 V HA 0.227 4.347 4.120 0.001 0.000 0.286 2 V C -0.070 175.949 176.094 -0.125 0.000 1.034 2 V CA 0.342 62.516 62.300 -0.210 0.000 1.045 2 V CB 0.480 32.039 31.823 -0.441 0.000 0.974 2 V HN 0.433 nan 8.190 nan 0.000 0.480 3 K N 4.096 124.427 120.400 -0.116 0.000 2.397 3 K HA 0.699 5.019 4.320 0.001 0.000 0.253 3 K C -1.567 174.998 176.600 -0.057 0.000 0.932 3 K CA -0.698 55.556 56.287 -0.056 0.000 0.795 3 K CB 2.575 35.053 32.500 -0.036 0.000 1.159 3 K HN 0.403 nan 8.250 nan 0.000 0.424 4 V N 2.297 122.204 119.914 -0.012 0.000 2.483 4 V HA 0.313 4.434 4.120 0.001 0.000 0.297 4 V C -0.678 175.438 176.094 0.037 0.000 1.027 4 V CA -0.703 61.598 62.300 0.002 0.000 0.855 4 V CB 1.570 33.408 31.823 0.025 0.000 0.995 4 V HN 0.784 nan 8.190 nan 0.000 0.424 5 E N 3.056 123.267 120.200 0.018 0.000 2.255 5 E HA 0.499 4.850 4.350 0.001 0.000 0.256 5 E C -0.956 175.667 176.600 0.040 0.000 0.887 5 E CA -0.533 55.886 56.400 0.032 0.000 0.782 5 E CB 1.541 31.247 29.700 0.010 0.000 1.214 5 E HN 0.761 nan 8.360 nan 0.000 0.417 6 E N 1.146 121.393 120.200 0.078 0.000 2.318 6 E HA 0.490 4.840 4.350 0.001 0.000 0.265 6 E C -0.693 175.957 176.600 0.082 0.000 1.069 6 E CA -0.252 56.223 56.400 0.126 0.000 0.893 6 E CB 1.573 31.398 29.700 0.209 0.000 1.076 6 E HN 0.453 nan 8.360 nan 0.000 0.414 7 S N -0.799 114.952 115.700 0.085 0.000 2.615 7 S HA 0.716 5.187 4.470 0.001 0.000 0.269 7 S C 0.457 175.065 174.600 0.012 0.000 1.161 7 S CA -0.452 57.767 58.200 0.032 0.000 0.817 7 S CB 1.526 64.734 63.200 0.014 0.000 1.131 7 S HN 0.987 nan 8.310 nan 0.000 0.467 8 G N -0.553 108.232 108.800 -0.025 0.000 2.184 8 G HA2 0.092 4.052 3.960 0.001 0.000 0.206 8 G HA3 0.092 4.052 3.960 0.001 0.000 0.206 8 G C 0.655 175.497 174.900 -0.096 0.000 0.995 8 G CA 0.116 45.182 45.100 -0.056 0.000 0.651 8 G HN 1.503 nan 8.290 nan 0.000 0.511 9 G N -0.551 108.196 108.800 -0.089 0.000 2.651 9 G HA2 0.765 4.725 3.960 0.001 0.000 0.260 9 G HA3 0.765 4.725 3.960 0.001 0.000 0.260 9 G C 0.737 175.575 174.900 -0.103 0.000 1.216 9 G CA 1.079 46.115 45.100 -0.108 0.000 0.913 9 G HN 1.785 nan 8.290 nan 0.000 0.535 10 G N -1.636 107.102 108.800 -0.104 0.000 2.356 10 G HA2 0.376 4.336 3.960 0.001 0.000 0.266 10 G HA3 0.376 4.336 3.960 0.001 0.000 0.266 10 G C -1.575 173.277 174.900 -0.080 0.000 1.312 10 G CA -0.287 44.752 45.100 -0.101 0.000 0.922 10 G HN 1.169 nan 8.290 nan 0.000 0.480 11 L N 0.091 121.281 121.223 -0.055 0.000 2.329 11 L HA 0.917 5.258 4.340 0.001 0.000 0.279 11 L C -0.389 176.479 176.870 -0.004 0.000 1.014 11 L CA -0.931 53.902 54.840 -0.012 0.000 0.814 11 L CB 1.738 43.818 42.059 0.034 0.000 1.257 11 L HN 0.919 nan 8.230 nan 0.000 0.424 12 V N 3.318 123.237 119.914 0.009 0.000 3.159 12 V HA 0.497 4.618 4.120 0.001 0.000 0.308 12 V C -1.000 175.115 176.094 0.034 0.000 1.190 12 V CA -0.555 61.750 62.300 0.009 0.000 1.037 12 V CB 2.629 34.439 31.823 -0.022 0.000 1.060 12 V HN 0.873 nan 8.190 nan 0.000 0.437 13 Q N 3.386 123.204 119.800 0.029 0.000 2.312 13 Q HA 0.444 4.785 4.340 0.001 0.000 0.236 13 Q C -2.546 173.472 176.000 0.031 0.000 0.965 13 Q CA -1.528 54.297 55.803 0.037 0.000 0.894 13 Q CB 0.409 29.163 28.738 0.026 0.000 1.225 13 Q HN 0.479 nan 8.270 nan 0.000 0.478 14 P HA 0.007 nan 4.420 nan 0.000 0.261 14 P C 0.382 177.695 177.300 0.022 0.000 1.183 14 P CA 1.363 64.483 63.100 0.033 0.000 0.761 14 P CB 0.391 32.111 31.700 0.033 0.000 0.785 15 G N 1.879 110.691 108.800 0.021 0.000 2.213 15 G HA2 -0.140 3.820 3.960 0.001 0.000 0.226 15 G HA3 -0.140 3.820 3.960 0.001 0.000 0.226 15 G C 0.589 175.492 174.900 0.005 0.000 0.992 15 G CA -0.179 44.928 45.100 0.012 0.000 0.632 15 G HN 0.874 nan 8.290 nan 0.000 0.511 16 G N -0.372 108.430 108.800 0.003 0.000 2.543 16 G HA2 0.647 4.607 3.960 0.001 0.000 0.290 16 G HA3 0.647 4.607 3.960 0.001 0.000 0.290 16 G C -0.096 174.789 174.900 -0.025 0.000 1.310 16 G CA 0.672 45.766 45.100 -0.011 0.000 1.025 16 G HN 0.894 nan 8.290 nan 0.000 0.502 17 S N -1.255 114.417 115.700 -0.047 0.000 2.634 17 S HA 0.750 5.220 4.470 0.001 0.000 0.296 17 S C -0.631 173.903 174.600 -0.111 0.000 1.104 17 S CA -0.410 57.743 58.200 -0.079 0.000 0.920 17 S CB 1.857 65.011 63.200 -0.077 0.000 1.111 17 S HN 0.565 nan 8.310 nan 0.000 0.493 18 M N 1.800 121.297 119.600 -0.173 0.000 2.520 18 M HA 0.491 4.971 4.480 0.001 0.000 0.283 18 M C -1.783 174.367 176.300 -0.251 0.000 1.237 18 M CA -0.305 54.871 55.300 -0.206 0.000 0.885 18 M CB 2.190 34.636 32.600 -0.258 0.000 1.727 18 M HN 0.528 nan 8.290 nan 0.000 0.468 19 K N 4.064 124.339 120.400 -0.208 0.000 2.507 19 K HA 0.729 5.050 4.320 0.001 0.000 0.252 19 K C -1.674 174.823 176.600 -0.172 0.000 0.943 19 K CA -0.580 55.590 56.287 -0.195 0.000 0.808 19 K CB 1.045 33.477 32.500 -0.114 0.000 1.142 19 K HN 0.752 nan 8.250 nan 0.000 0.426 20 I N 0.069 120.489 120.570 -0.250 0.000 2.797 20 I HA 0.690 4.860 4.170 0.001 0.000 0.307 20 I C -0.579 175.528 176.117 -0.016 0.000 1.033 20 I CA -0.701 60.479 61.300 -0.200 0.000 1.071 20 I CB 2.186 39.937 38.000 -0.416 0.000 1.255 20 I HN 0.633 nan 8.210 nan 0.000 0.445 21 S N 2.301 118.089 115.700 0.146 0.000 2.625 21 S HA 0.831 5.302 4.470 0.001 0.000 0.271 21 S C -0.714 174.040 174.600 0.256 0.000 1.161 21 S CA -0.648 57.679 58.200 0.211 0.000 0.820 21 S CB 1.366 64.532 63.200 -0.057 0.000 1.137 21 S HN 1.287 nan 8.310 nan 0.000 0.470 22 c N -0.177 118.482 118.600 0.099 0.000 2.994 22 c HA 0.926 5.496 4.570 0.001 0.000 0.305 22 c C -0.413 173.618 174.090 -0.098 0.000 1.251 22 c CA -0.758 55.572 56.329 0.001 0.000 1.478 22 c CB 0.697 43.180 42.510 -0.045 0.000 1.922 22 c HN 1.101 nan 8.230 nan 0.000 0.472 23 V N 2.719 122.582 119.914 -0.085 0.000 2.459 23 V HA 0.780 4.900 4.120 0.001 0.000 0.295 23 V C -0.574 175.477 176.094 -0.072 0.000 1.029 23 V CA -0.180 62.043 62.300 -0.128 0.000 0.874 23 V CB 1.788 33.535 31.823 -0.127 0.000 0.985 23 V HN 0.942 nan 8.190 nan 0.000 0.438 24 V N 6.759 126.639 119.914 -0.058 0.000 2.459 24 V HA 0.711 4.831 4.120 0.001 0.000 0.295 24 V C 0.138 176.208 176.094 -0.040 0.000 1.029 24 V CA -0.075 62.222 62.300 -0.005 0.000 0.874 24 V CB 1.716 33.629 31.823 0.149 0.000 0.985 24 V HN 1.074 nan 8.190 nan 0.000 0.438 25 S N 2.360 118.019 115.700 -0.068 0.000 2.634 25 S HA 0.868 5.338 4.470 0.001 0.000 0.296 25 S C 0.641 175.183 174.600 -0.097 0.000 1.104 25 S CA 0.053 58.214 58.200 -0.066 0.000 0.920 25 S CB 1.951 65.118 63.200 -0.056 0.000 1.111 25 S HN 2.105 nan 8.310 nan 0.000 0.493 26 G N -0.321 108.434 108.800 -0.075 0.000 2.175 26 G HA2 -0.105 3.855 3.960 0.001 0.000 0.244 26 G HA3 -0.105 3.855 3.960 0.001 0.000 0.244 26 G C -0.392 174.447 174.900 -0.102 0.000 0.982 26 G CA 0.428 45.475 45.100 -0.087 0.000 0.641 26 G HN 1.698 nan 8.290 nan 0.000 0.527 27 L N -3.606 117.558 121.223 -0.099 0.000 2.491 27 L HA 0.882 5.222 4.340 0.001 0.000 0.254 27 L C 0.032 176.943 176.870 0.068 0.000 1.048 27 L CA -0.977 53.831 54.840 -0.054 0.000 0.855 27 L CB 0.501 42.407 42.059 -0.254 0.000 1.466 27 L HN -0.045 nan 8.230 nan 0.000 0.409 28 T N 1.602 116.268 114.554 0.186 0.000 3.182 28 T HA 0.146 4.497 4.350 0.001 0.000 0.274 28 T C 0.875 175.775 174.700 0.333 0.000 0.997 28 T CA 0.253 62.483 62.100 0.217 0.000 1.082 28 T CB -0.869 68.092 68.868 0.155 0.000 1.005 28 T HN 0.549 nan 8.240 nan 0.000 0.688 29 F N 3.421 123.447 119.950 0.127 0.000 2.115 29 F HA -0.273 4.255 4.527 0.001 0.000 0.300 29 F C 2.469 178.387 175.800 0.198 0.000 1.092 29 F CA 2.135 60.215 58.000 0.133 0.000 1.245 29 F CB -0.265 38.760 39.000 0.042 0.000 0.995 29 F HN 0.560 nan 8.300 nan 0.000 0.481 30 S N -0.768 115.131 115.700 0.332 0.000 2.500 30 S HA -0.192 4.279 4.470 0.001 0.000 0.239 30 S C 1.381 176.027 174.600 0.077 0.000 0.989 30 S CA 1.337 59.669 58.200 0.220 0.000 0.951 30 S CB -1.078 62.261 63.200 0.231 0.000 0.759 30 S HN 0.652 nan 8.310 nan 0.000 0.523 31 N N -0.452 118.263 118.700 0.024 0.000 2.412 31 N HA 0.140 4.880 4.740 0.001 0.000 0.184 31 N C -0.841 174.442 175.510 -0.378 0.000 1.101 31 N CA 0.208 53.147 53.050 -0.185 0.000 0.881 31 N CB 0.137 38.433 38.487 -0.318 0.000 0.969 31 N HN 0.416 nan 8.380 nan 0.000 0.459 32 Y N -0.197 120.018 120.300 -0.141 0.000 2.377 32 Y HA 0.253 4.803 4.550 0.001 0.000 0.339 32 Y C -0.181 175.692 175.900 -0.045 0.000 1.011 32 Y CA -1.329 56.666 58.100 -0.176 0.000 1.093 32 Y CB 0.642 38.970 38.460 -0.220 0.000 1.201 32 Y HN -0.045 nan 8.280 nan 0.000 0.455 33 W N 4.116 125.388 121.300 -0.047 0.000 2.158 33 W HA 0.293 4.954 4.660 0.001 0.000 0.339 33 W C -0.393 176.056 176.519 -0.118 0.000 1.294 33 W CA -1.076 56.230 57.345 -0.065 0.000 1.231 33 W CB 0.068 29.497 29.460 -0.052 0.000 1.143 33 W HN 0.241 nan 8.180 nan 0.000 0.571 34 M N 2.400 122.070 119.600 0.116 0.000 2.464 34 M HA 0.356 4.837 4.480 0.001 0.000 0.308 34 M C -0.132 176.169 176.300 0.002 0.000 1.127 34 M CA -0.698 54.575 55.300 -0.044 0.000 0.913 34 M CB 1.884 34.426 32.600 -0.096 0.000 1.689 34 M HN 0.454 nan 8.290 nan 0.000 0.445 35 S N 1.143 116.799 115.700 -0.075 0.000 2.607 35 S HA 0.804 5.275 4.470 0.001 0.000 0.273 35 S C -2.186 172.351 174.600 -0.105 0.000 1.148 35 S CA -0.761 57.468 58.200 0.048 0.000 0.833 35 S CB 1.754 65.155 63.200 0.335 0.000 1.130 35 S HN 0.681 nan 8.310 nan 0.000 0.470 36 W N 0.748 122.106 121.300 0.098 0.000 2.632 36 W HA 0.708 5.369 4.660 0.001 0.000 0.328 36 W C -1.092 175.506 176.519 0.132 0.000 1.044 36 W CA -0.617 56.823 57.345 0.158 0.000 1.225 36 W CB 2.162 31.730 29.460 0.180 0.000 1.396 36 W HN 0.595 nan 8.180 nan 0.000 0.499 37 V N 4.422 124.611 119.914 0.458 0.000 2.577 37 V HA 0.526 4.647 4.120 0.001 0.000 0.303 37 V C -0.140 176.174 176.094 0.367 0.000 1.042 37 V CA -1.298 61.219 62.300 0.362 0.000 0.872 37 V CB 1.521 33.518 31.823 0.290 0.000 0.998 37 V HN 0.584 nan 8.190 nan 0.000 0.423 38 R N 3.577 124.153 120.500 0.127 0.000 2.668 38 R HA 0.795 5.135 4.340 0.001 0.000 0.279 38 R C -0.824 175.505 176.300 0.049 0.000 0.976 38 R CA -0.826 55.189 56.100 -0.141 0.000 0.978 38 R CB 2.146 31.969 30.300 -0.795 0.000 1.133 38 R HN 0.671 nan 8.270 nan 0.000 0.484 39 Q N 1.574 121.411 119.800 0.062 0.000 2.337 39 Q HA 0.362 4.703 4.340 0.001 0.000 0.270 39 Q C -1.560 174.467 176.000 0.045 0.000 1.043 39 Q CA -0.617 55.249 55.803 0.105 0.000 0.794 39 Q CB 2.130 31.002 28.738 0.224 0.000 1.281 39 Q HN 0.901 nan 8.270 nan 0.000 0.446 40 S N 2.106 117.832 115.700 0.042 0.000 2.569 40 S HA 0.547 5.017 4.470 0.001 0.000 0.280 40 S C -2.368 172.260 174.600 0.046 0.000 1.111 40 S CA -1.233 56.993 58.200 0.044 0.000 0.887 40 S CB 1.694 64.920 63.200 0.043 0.000 1.095 40 S HN 0.513 nan 8.310 nan 0.000 0.476 41 P HA -0.096 nan 4.420 nan 0.000 0.216 41 P C 1.293 178.618 177.300 0.042 0.000 1.150 41 P CA 1.269 64.396 63.100 0.045 0.000 0.843 41 P CB 0.156 31.889 31.700 0.054 0.000 0.787 42 E N -0.339 119.888 120.200 0.045 0.000 2.072 42 E HA -0.137 4.214 4.350 0.001 0.000 0.190 42 E C 1.339 177.963 176.600 0.039 0.000 0.982 42 E CA 1.335 57.760 56.400 0.042 0.000 0.803 42 E CB -0.180 29.547 29.700 0.045 0.000 0.755 42 E HN -0.036 nan 8.360 nan 0.000 0.453 43 K N -0.749 119.676 120.400 0.041 0.000 2.402 43 K HA 0.298 4.619 4.320 0.001 0.000 0.204 43 K C 0.819 177.446 176.600 0.044 0.000 1.056 43 K CA 0.521 56.834 56.287 0.043 0.000 1.069 43 K CB 0.757 33.285 32.500 0.047 0.000 0.888 43 K HN 0.236 nan 8.250 nan 0.000 0.546 44 G N 2.020 110.844 108.800 0.039 0.000 2.552 44 G HA2 -0.314 3.646 3.960 0.001 0.000 0.265 44 G HA3 -0.314 3.646 3.960 0.001 0.000 0.265 44 G C -0.386 174.544 174.900 0.050 0.000 1.234 44 G CA -0.335 44.786 45.100 0.035 0.000 0.944 44 G HN 0.177 nan 8.290 nan 0.000 0.568 45 L N 1.105 122.358 121.223 0.050 0.000 2.360 45 L HA 0.525 4.865 4.340 0.001 0.000 0.276 45 L C 0.628 177.574 176.870 0.127 0.000 1.121 45 L CA 0.154 55.049 54.840 0.091 0.000 0.845 45 L CB 1.175 43.277 42.059 0.071 0.000 1.143 45 L HN 0.661 nan 8.230 nan 0.000 0.452 46 E N 3.724 124.020 120.200 0.160 0.000 2.325 46 E HA 0.088 4.439 4.350 0.001 0.000 0.248 46 E C -1.302 175.454 176.600 0.261 0.000 0.912 46 E CA -0.771 55.739 56.400 0.183 0.000 0.782 46 E CB 0.931 30.700 29.700 0.115 0.000 1.264 46 E HN 0.496 nan 8.360 nan 0.000 0.417 47 W N 5.860 127.234 121.300 0.125 0.000 2.347 47 W HA 0.072 4.733 4.660 0.001 0.000 0.333 47 W C 0.549 177.186 176.519 0.196 0.000 1.383 47 W CA 0.422 57.867 57.345 0.168 0.000 1.283 47 W CB 0.846 30.394 29.460 0.147 0.000 1.253 47 W HN 0.377 nan 8.180 nan 0.000 0.563 48 V N 2.679 122.387 119.914 -0.344 0.000 3.359 48 V HA 0.687 4.807 4.120 0.001 0.000 0.245 48 V C 0.440 176.177 176.094 -0.594 0.000 1.247 48 V CA 0.407 62.527 62.300 -0.299 0.000 1.145 48 V CB -0.571 31.330 31.823 0.130 0.000 0.906 48 V HN 0.976 nan 8.190 nan 0.000 0.464 49 A N -0.175 122.173 122.820 -0.788 0.000 2.605 49 A HA 0.810 5.130 4.320 0.001 0.000 0.294 49 A C -1.199 176.195 177.584 -0.317 0.000 1.062 49 A CA -0.212 51.501 52.037 -0.539 0.000 0.682 49 A CB 1.810 20.837 19.000 0.044 0.000 1.278 49 A HN 0.455 nan 8.150 nan 0.000 0.410 50 E N 0.559 120.666 120.200 -0.156 0.000 2.343 50 E HA 0.718 5.068 4.350 0.001 0.000 0.278 50 E C -1.697 174.930 176.600 0.045 0.000 0.910 50 E CA -0.449 56.034 56.400 0.138 0.000 0.757 50 E CB 1.986 31.994 29.700 0.513 0.000 1.218 50 E HN 0.807 nan 8.360 nan 0.000 0.435 51 I N 1.809 122.417 120.570 0.064 0.000 3.322 51 I HA 0.282 4.452 4.170 0.001 0.000 0.313 51 I C 0.604 176.732 176.117 0.020 0.000 1.129 51 I CA 0.031 61.350 61.300 0.030 0.000 0.963 51 I CB 1.818 39.867 38.000 0.083 0.000 1.273 51 I HN 0.895 nan 8.210 nan 0.000 0.473 52 S N 0.400 115.967 115.700 -0.222 0.000 2.494 52 S HA -0.312 4.159 4.470 0.001 0.000 0.289 52 S C 0.566 175.105 174.600 -0.103 0.000 1.365 52 S CA 2.050 60.179 58.200 -0.119 0.000 1.360 52 S CB -1.547 61.621 63.200 -0.054 0.000 1.734 52 S HN 0.796 nan 8.310 nan 0.000 0.788 53 D N 1.635 121.954 120.400 -0.135 0.000 2.388 53 D HA 0.231 4.872 4.640 0.001 0.000 0.221 53 D C 0.343 176.578 176.300 -0.108 0.000 1.133 53 D CA 0.059 54.005 54.000 -0.090 0.000 0.831 53 D CB -0.217 40.542 40.800 -0.069 0.000 0.962 53 D HN 0.417 nan 8.370 nan 0.000 0.502 54 N N 0.659 119.258 118.700 -0.167 0.000 2.725 54 N HA -0.259 4.481 4.740 0.001 0.000 0.249 54 N C -0.657 174.853 175.510 -0.000 0.000 1.103 54 N CA 0.424 53.411 53.050 -0.105 0.000 0.707 54 N CB -2.001 36.471 38.487 -0.026 0.000 1.043 54 N HN 0.294 nan 8.380 nan 0.000 0.553 55 Y N -3.466 116.828 120.300 -0.009 0.000 3.305 55 Y HA -0.293 4.258 4.550 0.001 0.000 0.212 55 Y C 1.170 177.023 175.900 -0.078 0.000 1.248 55 Y CA 0.342 58.431 58.100 -0.018 0.000 1.359 55 Y CB -2.070 36.400 38.460 0.016 0.000 1.407 55 Y HN 0.412 nan 8.280 nan 0.000 0.572 56 A N 0.597 123.400 122.820 -0.029 0.000 2.520 56 A HA 0.491 4.811 4.320 0.001 0.000 0.235 56 A C 0.889 178.253 177.584 -0.367 0.000 1.065 56 A CA 0.687 52.600 52.037 -0.207 0.000 0.764 56 A CB 0.187 19.049 19.000 -0.231 0.000 1.002 56 A HN 0.706 nan 8.150 nan 0.000 0.502 57 T N -0.721 113.491 114.554 -0.569 0.000 2.907 57 T HA 0.737 5.087 4.350 0.001 0.000 0.292 57 T C -0.982 173.169 174.700 -0.914 0.000 1.043 57 T CA -0.538 61.225 62.100 -0.561 0.000 1.003 57 T CB 1.087 69.793 68.868 -0.270 0.000 1.084 57 T HN 0.498 nan 8.240 nan 0.000 0.483 58 Y N -0.258 119.812 120.300 -0.383 0.000 2.534 58 Y HA 0.677 5.227 4.550 0.001 0.000 0.345 58 Y C -1.147 174.454 175.900 -0.499 0.000 1.031 58 Y CA -1.259 56.733 58.100 -0.179 0.000 1.022 58 Y CB 2.007 40.542 38.460 0.124 0.000 1.292 58 Y HN 0.750 nan 8.280 nan 0.000 0.459 59 Y N -0.003 120.447 120.300 0.249 0.000 2.553 59 Y HA 0.723 5.274 4.550 0.001 0.000 0.347 59 Y C -0.060 175.906 175.900 0.110 0.000 1.019 59 Y CA -1.716 56.393 58.100 0.015 0.000 1.032 59 Y CB 1.707 40.174 38.460 0.012 0.000 1.284 59 Y HN 0.731 nan 8.280 nan 0.000 0.466 60 A N 1.025 123.921 122.820 0.126 0.000 2.477 60 A HA 0.130 4.450 4.320 0.001 0.000 0.246 60 A C 1.453 179.126 177.584 0.147 0.000 1.078 60 A CA 0.175 52.349 52.037 0.228 0.000 0.770 60 A CB 0.157 19.242 19.000 0.143 0.000 1.011 60 A HN 1.039 nan 8.150 nan 0.000 0.494 61 E N 2.210 122.501 120.200 0.152 0.000 2.169 61 E HA -0.276 4.074 4.350 0.001 0.000 0.202 61 E C 1.801 178.410 176.600 0.015 0.000 1.016 61 E CA 2.137 58.587 56.400 0.084 0.000 0.817 61 E CB -0.119 29.629 29.700 0.081 0.000 0.736 61 E HN 0.862 nan 8.360 nan 0.000 0.462 62 S N -0.396 115.304 115.700 -0.000 0.000 2.474 62 S HA -0.096 4.374 4.470 0.001 0.000 0.235 62 S C 1.731 176.228 174.600 -0.172 0.000 0.997 62 S CA 0.890 59.055 58.200 -0.058 0.000 0.949 62 S CB 0.346 63.525 63.200 -0.035 0.000 0.766 62 S HN 0.395 nan 8.310 nan 0.000 0.517 63 V N -3.309 116.461 119.914 -0.241 0.000 3.432 63 V HA 0.458 4.578 4.120 0.001 0.000 0.298 63 V C 0.089 175.969 176.094 -0.356 0.000 1.464 63 V CA -0.813 61.185 62.300 -0.503 0.000 1.046 63 V CB -0.623 30.575 31.823 -1.042 0.000 0.887 63 V HN 0.132 nan 8.190 nan 0.000 0.441 64 K N 1.726 122.010 120.400 -0.194 0.000 2.451 64 K HA 0.443 4.764 4.320 0.001 0.000 0.280 64 K C 1.350 177.835 176.600 -0.192 0.000 1.020 64 K CA 1.176 57.345 56.287 -0.197 0.000 1.008 64 K CB 0.531 32.997 32.500 -0.056 0.000 0.917 64 K HN 0.702 nan 8.250 nan 0.000 0.478 65 G N 2.694 111.355 108.800 -0.232 0.000 2.225 65 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 65 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 65 G C 0.840 175.674 174.900 -0.110 0.000 0.988 65 G CA 0.581 45.593 45.100 -0.146 0.000 0.625 65 G HN 0.635 nan 8.290 nan 0.000 0.527 66 K N -1.230 119.102 120.400 -0.112 0.000 2.306 66 K HA 0.396 4.716 4.320 0.001 0.000 0.200 66 K C 0.120 176.866 176.600 0.243 0.000 1.083 66 K CA 0.159 56.466 56.287 0.033 0.000 0.959 66 K CB 0.410 32.912 32.500 0.002 0.000 0.994 66 K HN 0.180 nan 8.250 nan 0.000 0.492 67 F N 1.246 121.068 119.950 -0.213 0.000 2.422 67 F HA 0.352 4.880 4.527 0.001 0.000 0.333 67 F C 0.056 175.720 175.800 -0.228 0.000 1.095 67 F CA -1.045 56.853 58.000 -0.170 0.000 1.038 67 F CB 1.860 40.820 39.000 -0.066 0.000 1.156 67 F HN -0.289 nan 8.300 nan 0.000 0.483 68 T N 4.702 119.306 114.554 0.083 0.000 2.847 68 T HA 0.456 4.807 4.350 0.001 0.000 0.291 68 T C -0.378 174.454 174.700 0.219 0.000 0.998 68 T CA -0.393 61.798 62.100 0.151 0.000 0.967 68 T CB 1.285 70.182 68.868 0.049 0.000 0.954 68 T HN 0.461 nan 8.240 nan 0.000 0.441 69 I N 3.650 124.452 120.570 0.386 0.000 2.440 69 I HA 0.652 4.823 4.170 0.001 0.000 0.294 69 I C -0.028 176.225 176.117 0.227 0.000 0.995 69 I CA 0.097 61.575 61.300 0.298 0.000 1.306 69 I CB 0.795 38.968 38.000 0.289 0.000 1.407 69 I HN 0.819 nan 8.210 nan 0.000 0.501 70 S N 6.791 122.646 115.700 0.258 0.000 2.596 70 S HA 0.704 5.175 4.470 0.001 0.000 0.270 70 S C -1.045 173.733 174.600 0.297 0.000 1.155 70 S CA -1.087 57.230 58.200 0.195 0.000 0.827 70 S CB 2.092 65.362 63.200 0.115 0.000 1.130 70 S HN 0.856 nan 8.310 nan 0.000 0.467 71 R N -0.054 120.557 120.500 0.185 0.000 2.771 71 R HA 0.733 5.073 4.340 0.001 0.000 0.274 71 R C -2.133 174.268 176.300 0.169 0.000 0.987 71 R CA -0.720 55.533 56.100 0.256 0.000 0.908 71 R CB 1.614 32.091 30.300 0.295 0.000 1.213 71 R HN 0.579 nan 8.270 nan 0.000 0.468 72 D N 1.095 121.615 120.400 0.198 0.000 2.408 72 D HA 0.160 4.801 4.640 0.001 0.000 0.261 72 D C -0.333 175.985 176.300 0.030 0.000 1.190 72 D CA -0.392 53.673 54.000 0.109 0.000 0.910 72 D CB 1.247 42.149 40.800 0.169 0.000 1.097 72 D HN 0.493 nan 8.370 nan 0.000 0.522 73 D N 0.775 121.271 120.400 0.160 0.000 2.182 73 D HA -0.173 4.467 4.640 0.001 0.000 0.201 73 D C 1.972 178.303 176.300 0.052 0.000 0.986 73 D CA 1.202 55.343 54.000 0.236 0.000 0.847 73 D CB 0.137 41.144 40.800 0.346 0.000 0.942 73 D HN 0.497 nan 8.370 nan 0.000 0.467 74 S N 0.129 115.849 115.700 0.033 0.000 2.423 74 S HA -0.090 4.381 4.470 0.001 0.000 0.231 74 S C 1.575 176.141 174.600 -0.057 0.000 1.014 74 S CA 0.727 58.930 58.200 0.005 0.000 0.965 74 S CB -0.110 63.102 63.200 0.020 0.000 0.785 74 S HN 0.192 nan 8.310 nan 0.000 0.495 75 K N 0.779 121.112 120.400 -0.112 0.000 2.358 75 K HA 0.335 4.656 4.320 0.001 0.000 0.197 75 K C -0.075 176.321 176.600 -0.339 0.000 1.025 75 K CA 0.249 56.439 56.287 -0.160 0.000 1.104 75 K CB 0.341 32.785 32.500 -0.093 0.000 0.855 75 K HN 0.223 nan 8.250 nan 0.000 0.531 76 S N 1.373 116.724 115.700 -0.580 0.000 3.631 76 S HA -0.192 4.278 4.470 0.001 0.000 0.366 76 S C -0.269 173.544 174.600 -1.310 0.000 0.993 76 S CA 0.735 58.191 58.200 -1.241 0.000 1.167 76 S CB -1.015 61.851 63.200 -0.557 0.000 0.909 76 S HN 0.456 nan 8.310 nan 0.000 0.478 77 R N 0.129 120.009 120.500 -1.033 0.000 2.561 77 R HA 0.692 5.033 4.340 0.001 0.000 0.297 77 R C -0.956 175.123 176.300 -0.369 0.000 0.969 77 R CA -0.844 54.898 56.100 -0.597 0.000 0.879 77 R CB 0.861 30.849 30.300 -0.520 0.000 1.178 77 R HN 0.212 nan 8.270 nan 0.000 0.445 78 L N 4.009 125.111 121.223 -0.202 0.000 2.325 78 L HA 0.551 4.891 4.340 0.001 0.000 0.278 78 L C -1.678 175.138 176.870 -0.091 0.000 1.023 78 L CA -0.289 54.566 54.840 0.025 0.000 0.811 78 L CB 1.277 43.390 42.059 0.091 0.000 1.249 78 L HN 0.586 nan 8.230 nan 0.000 0.431 79 Y N 4.191 124.710 120.300 0.365 0.000 2.536 79 Y HA 0.708 5.258 4.550 0.001 0.000 0.347 79 Y C -0.993 175.058 175.900 0.251 0.000 1.000 79 Y CA -0.909 57.360 58.100 0.282 0.000 1.051 79 Y CB 1.971 40.489 38.460 0.097 0.000 1.259 79 Y HN 0.474 nan 8.280 nan 0.000 0.468 80 L N 2.641 123.881 121.223 0.029 0.000 2.441 80 L HA 0.513 4.854 4.340 0.001 0.000 0.270 80 L C -1.076 175.571 176.870 -0.372 0.000 0.973 80 L CA -0.571 54.056 54.840 -0.354 0.000 0.842 80 L CB 1.660 43.026 42.059 -1.154 0.000 1.239 80 L HN 0.702 nan 8.230 nan 0.000 0.406 81 Q N 4.354 124.001 119.800 -0.255 0.000 2.222 81 Q HA 0.904 5.244 4.340 0.001 0.000 0.252 81 Q C -1.834 173.955 176.000 -0.353 0.000 0.926 81 Q CA -0.124 55.530 55.803 -0.248 0.000 0.899 81 Q CB 1.460 30.117 28.738 -0.135 0.000 1.250 81 Q HN 0.717 nan 8.270 nan 0.000 0.441 82 L N 2.062 123.320 121.223 0.058 0.000 2.789 82 L HA 0.491 4.832 4.340 0.001 0.000 0.254 82 L C -1.136 175.773 176.870 0.066 0.000 0.952 82 L CA -0.825 54.067 54.840 0.086 0.000 0.942 82 L CB 1.956 44.055 42.059 0.067 0.000 1.502 82 L HN 0.526 nan 8.230 nan 0.000 0.425 83 R N -0.631 119.917 120.500 0.079 0.000 2.873 83 R HA 0.601 4.942 4.340 0.001 0.000 0.264 83 R C 0.668 177.016 176.300 0.080 0.000 1.026 83 R CA -0.429 55.709 56.100 0.064 0.000 1.002 83 R CB 1.614 31.943 30.300 0.049 0.000 1.174 83 R HN 0.639 nan 8.270 nan 0.000 0.488 84 T N 1.179 115.776 114.554 0.072 0.000 2.737 84 T HA -0.158 4.193 4.350 0.001 0.000 0.269 84 T C 1.101 175.857 174.700 0.094 0.000 1.040 84 T CA 1.893 64.044 62.100 0.085 0.000 1.142 84 T CB -0.087 68.825 68.868 0.074 0.000 0.861 84 T HN 0.634 nan 8.240 nan 0.000 0.456 85 E N 1.343 121.592 120.200 0.081 0.000 2.409 85 E HA -0.144 4.207 4.350 0.001 0.000 0.198 85 E C 0.857 177.522 176.600 0.109 0.000 1.024 85 E CA 0.860 57.308 56.400 0.081 0.000 0.861 85 E CB -0.260 29.475 29.700 0.057 0.000 0.788 85 E HN 0.467 nan 8.360 nan 0.000 0.521 86 D N 1.486 121.973 120.400 0.146 0.000 2.349 86 D HA -0.001 4.640 4.640 0.001 0.000 0.224 86 D C -0.008 176.469 176.300 0.295 0.000 1.029 86 D CA 0.377 54.526 54.000 0.249 0.000 0.879 86 D CB 0.025 41.001 40.800 0.295 0.000 0.906 86 D HN 0.067 nan 8.370 nan 0.000 0.528 87 T N 0.831 115.503 114.554 0.197 0.000 2.902 87 T HA 0.427 4.778 4.350 0.001 0.000 0.301 87 T C 0.656 175.462 174.700 0.176 0.000 1.012 87 T CA 0.252 62.462 62.100 0.184 0.000 1.151 87 T CB 1.263 70.210 68.868 0.131 0.000 0.946 87 T HN 0.249 nan 8.240 nan 0.000 0.542 88 G N 1.879 110.801 108.800 0.203 0.000 2.315 88 G HA2 0.401 4.361 3.960 0.001 0.000 0.294 88 G HA3 0.401 4.361 3.960 0.001 0.000 0.294 88 G C -1.916 173.050 174.900 0.110 0.000 1.300 88 G CA -0.979 44.172 45.100 0.084 0.000 0.843 88 G HN 0.533 nan 8.290 nan 0.000 0.527 89 I N 1.028 121.597 120.570 -0.002 0.000 2.312 89 I HA 0.347 4.517 4.170 0.001 0.000 0.291 89 I C -0.775 175.264 176.117 -0.131 0.000 1.031 89 I CA -1.262 60.005 61.300 -0.055 0.000 1.293 89 I CB 0.202 38.115 38.000 -0.145 0.000 1.403 89 I HN 0.327 nan 8.210 nan 0.000 0.484 90 Y N 6.641 126.895 120.300 -0.077 0.000 2.367 90 Y HA 0.347 4.898 4.550 0.001 0.000 0.342 90 Y C -0.263 175.732 175.900 0.159 0.000 0.979 90 Y CA -0.280 57.891 58.100 0.118 0.000 1.161 90 Y CB 0.639 39.150 38.460 0.085 0.000 1.155 90 Y HN 0.342 nan 8.280 nan 0.000 0.503 91 Y N 1.263 121.874 120.300 0.517 0.000 2.342 91 Y HA 0.357 4.908 4.550 0.001 0.000 0.334 91 Y C 0.199 176.258 175.900 0.265 0.000 1.067 91 Y CA -1.021 57.334 58.100 0.426 0.000 1.128 91 Y CB 0.932 39.700 38.460 0.513 0.000 1.200 91 Y HN 0.511 nan 8.280 nan 0.000 0.464 92 c N 4.742 123.382 118.600 0.067 0.000 2.629 92 c HA 0.212 4.782 4.570 0.001 0.000 0.410 92 c C -0.176 173.900 174.090 -0.023 0.000 1.339 92 c CA -0.400 55.712 56.329 -0.362 0.000 1.810 92 c CB -1.681 40.534 42.510 -0.491 0.000 2.549 92 c HN 0.611 nan 8.230 nan 0.000 0.589 93 F N 5.030 124.783 119.950 -0.328 0.000 2.499 93 F HA 0.576 5.104 4.527 0.001 0.000 0.333 93 F C -0.948 174.672 175.800 -0.300 0.000 1.138 93 F CA -1.376 56.330 58.000 -0.490 0.000 0.945 93 F CB 0.630 39.193 39.000 -0.728 0.000 1.181 93 F HN 0.311 nan 8.300 nan 0.000 0.435 94 L N 8.819 129.719 121.223 -0.539 0.000 2.334 94 L HA 0.398 4.739 4.340 0.001 0.000 0.286 94 L C -2.193 174.169 176.870 -0.847 0.000 1.108 94 L CA -1.843 52.714 54.840 -0.472 0.000 0.875 94 L CB -0.054 41.909 42.059 -0.161 0.000 1.246 94 L HN 0.397 nan 8.230 nan 0.000 0.439 95 P HA 0.127 nan 4.420 nan 0.000 0.267 95 P C -0.245 176.776 177.300 -0.465 0.000 1.205 95 P CA 0.142 62.667 63.100 -0.958 0.000 0.765 95 P CB 0.613 32.105 31.700 -0.347 0.000 0.828 102 Y N -0.211 120.054 120.300 -0.058 0.000 2.442 102 Y HA 0.549 5.100 4.550 0.001 0.000 0.344 102 Y C -0.837 175.092 175.900 0.047 0.000 0.976 102 Y CA -1.017 57.097 58.100 0.024 0.000 1.040 102 Y CB 1.288 39.689 38.460 -0.098 0.000 1.228 102 Y HN -0.243 nan 8.280 nan 0.000 0.451 103 W N 0.902 122.363 121.300 0.269 0.000 2.689 103 W HA 0.710 5.370 4.660 0.001 0.000 0.340 103 W C 0.526 177.152 176.519 0.177 0.000 1.060 103 W CA -0.881 56.595 57.345 0.218 0.000 1.218 103 W CB 1.656 31.150 29.460 0.056 0.000 1.410 103 W HN 0.737 nan 8.180 nan 0.000 0.528 104 G N 0.689 109.757 108.800 0.447 0.000 2.485 104 G HA2 0.137 4.098 3.960 0.001 0.000 0.260 104 G HA3 0.137 4.098 3.960 0.001 0.000 0.260 104 G C 0.401 175.561 174.900 0.433 0.000 1.459 104 G CA -0.135 45.174 45.100 0.348 0.000 1.060 104 G HN 0.430 nan 8.290 nan 0.000 0.546 105 Q N -0.531 119.455 119.800 0.310 0.000 2.391 105 Q HA 0.247 4.588 4.340 0.001 0.000 0.211 105 Q C 1.176 177.289 176.000 0.189 0.000 0.908 105 Q CA 0.709 56.665 55.803 0.255 0.000 0.920 105 Q CB 0.295 29.112 28.738 0.131 0.000 1.056 105 Q HN 1.235 nan 8.270 nan 0.000 0.523 106 G N 0.982 109.813 108.800 0.052 0.000 2.721 106 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 106 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 106 G C -0.772 174.078 174.900 -0.083 0.000 1.236 106 G CA -0.034 44.874 45.100 -0.320 0.000 0.786 106 G HN 0.149 nan 8.290 nan 0.000 0.616 107 T N -0.180 114.358 114.554 -0.026 0.000 2.886 107 T HA 0.690 5.041 4.350 0.001 0.000 0.292 107 T C 0.212 174.920 174.700 0.015 0.000 1.012 107 T CA 0.574 62.677 62.100 0.004 0.000 0.982 107 T CB 1.592 70.482 68.868 0.038 0.000 1.018 107 T HN 1.652 nan 8.240 nan 0.000 0.451 108 S N 3.016 118.708 115.700 -0.014 0.000 2.513 108 S HA 0.629 5.099 4.470 0.001 0.000 0.276 108 S C -0.610 173.986 174.600 -0.006 0.000 1.254 108 S CA -0.510 57.693 58.200 0.005 0.000 1.053 108 S CB 0.284 63.463 63.200 -0.035 0.000 0.958 108 S HN 0.581 nan 8.310 nan 0.000 0.491 109 V N 5.392 125.338 119.914 0.054 0.000 2.409 109 V HA 0.431 4.551 4.120 0.001 0.000 0.291 109 V C -0.051 176.067 176.094 0.040 0.000 1.020 109 V CA -0.620 61.675 62.300 -0.010 0.000 0.848 109 V CB 1.804 33.554 31.823 -0.122 0.000 0.990 109 V HN 0.941 nan 8.190 nan 0.000 0.430 110 T N 4.628 119.181 114.554 -0.002 0.000 2.779 110 T HA 0.532 4.882 4.350 0.001 0.000 0.280 110 T C -0.325 174.407 174.700 0.053 0.000 0.987 110 T CA -0.356 61.760 62.100 0.025 0.000 0.966 110 T CB 1.537 70.382 68.868 -0.039 0.000 0.933 110 T HN 0.323 nan 8.240 nan 0.000 0.442 111 V N 3.365 123.333 119.914 0.089 0.000 2.328 111 V HA 0.767 4.888 4.120 0.001 0.000 0.278 111 V C 0.040 176.208 176.094 0.124 0.000 1.021 111 V CA -0.371 61.983 62.300 0.090 0.000 0.838 111 V CB 1.113 32.987 31.823 0.086 0.000 0.999 111 V HN 0.939 nan 8.190 nan 0.000 0.447 112 S N 2.743 118.523 115.700 0.133 0.000 2.565 112 S HA 0.347 4.818 4.470 0.001 0.000 0.274 112 S C 0.579 175.250 174.600 0.118 0.000 1.144 112 S CA 0.143 58.441 58.200 0.163 0.000 0.849 112 S CB 2.075 65.470 63.200 0.327 0.000 1.103 112 S HN 0.919 nan 8.310 nan 0.000 0.455 113 S N 2.007 117.749 115.700 0.070 0.000 2.575 113 S HA 0.494 4.965 4.470 0.001 0.000 0.215 113 S C 0.858 175.460 174.600 0.003 0.000 0.966 113 S CA 0.246 58.466 58.200 0.034 0.000 0.911 113 S CB -0.127 63.081 63.200 0.012 0.000 0.780 113 S HN 1.160 nan 8.310 nan 0.000 0.514 114 A N 1.615 124.419 122.820 -0.026 0.000 2.406 114 A HA 0.596 4.916 4.320 0.001 0.000 0.243 114 A C 0.100 177.683 177.584 -0.003 0.000 1.082 114 A CA -0.277 51.658 52.037 -0.170 0.000 0.786 114 A CB 0.198 18.803 19.000 -0.658 0.000 1.029 114 A HN 0.288 nan 8.150 nan 0.000 0.495 115 K N 0.689 121.072 120.400 -0.028 0.000 2.110 115 K HA 0.470 4.790 4.320 0.001 0.000 0.263 115 K C 0.007 176.755 176.600 0.246 0.000 0.975 115 K CA -0.061 56.284 56.287 0.097 0.000 0.895 115 K CB 1.108 33.635 32.500 0.045 0.000 1.060 115 K HN 0.648 nan 8.250 nan 0.000 0.448 116 T N 2.267 116.982 114.554 0.267 0.000 2.916 116 T HA 0.220 4.571 4.350 0.001 0.000 0.303 116 T C -0.334 174.525 174.700 0.265 0.000 1.025 116 T CA 0.232 62.521 62.100 0.316 0.000 1.142 116 T CB 0.184 69.167 68.868 0.191 0.000 0.947 116 T HN 0.434 nan 8.240 nan 0.000 0.544 117 T N 6.323 121.079 114.554 0.337 0.000 2.928 117 T HA 0.456 4.806 4.350 0.001 0.000 0.296 117 T C -2.627 172.223 174.700 0.251 0.000 1.000 117 T CA -1.152 61.091 62.100 0.238 0.000 0.989 117 T CB 2.063 71.045 68.868 0.190 0.000 1.005 117 T HN 0.333 nan 8.240 nan 0.000 0.442 118 P HA 0.342 nan 4.420 nan 0.000 0.277 118 P C -2.752 174.544 177.300 -0.007 0.000 1.240 118 P CA -1.756 61.408 63.100 0.106 0.000 0.798 118 P CB -0.161 31.600 31.700 0.101 0.000 0.979 119 P HA 0.101 nan 4.420 nan 0.000 0.272 119 P C -0.397 176.828 177.300 -0.125 0.000 1.223 119 P CA 0.090 63.124 63.100 -0.110 0.000 0.784 119 P CB 0.350 31.866 31.700 -0.306 0.000 0.923 120 S N 0.714 116.318 115.700 -0.159 0.000 2.429 120 S HA 0.364 4.834 4.470 0.001 0.000 0.302 120 S C -0.121 174.137 174.600 -0.570 0.000 1.115 120 S CA -0.598 57.393 58.200 -0.348 0.000 1.095 120 S CB 0.594 63.588 63.200 -0.343 0.000 0.987 120 S HN 0.171 nan 8.310 nan 0.000 0.474 121 V N 4.975 124.573 119.914 -0.527 0.000 2.357 121 V HA 0.408 4.529 4.120 0.001 0.000 0.284 121 V C -1.268 174.604 176.094 -0.371 0.000 1.018 121 V CA -0.674 61.385 62.300 -0.401 0.000 0.841 121 V CB 0.216 31.901 31.823 -0.230 0.000 0.991 121 V HN 0.748 nan 8.190 nan 0.000 0.437 122 Y N 6.201 126.511 120.300 0.018 0.000 2.377 122 Y HA 0.567 5.117 4.550 0.001 0.000 0.339 122 Y C -2.134 173.795 175.900 0.049 0.000 1.011 122 Y CA -3.379 54.742 58.100 0.034 0.000 1.093 122 Y CB 1.644 40.128 38.460 0.040 0.000 1.201 122 Y HN 0.416 nan 8.280 nan 0.000 0.455 123 P HA 0.223 nan 4.420 nan 0.000 0.275 123 P C -0.932 176.469 177.300 0.168 0.000 1.227 123 P CA -0.147 63.062 63.100 0.181 0.000 0.781 123 P CB 1.306 33.110 31.700 0.172 0.000 0.906 124 L N 2.337 123.654 121.223 0.157 0.000 2.301 124 L HA 0.643 4.984 4.340 0.001 0.000 0.278 124 L C 0.347 177.254 176.870 0.061 0.000 1.022 124 L CA -0.579 54.327 54.840 0.109 0.000 0.854 124 L CB 1.177 43.303 42.059 0.111 0.000 1.226 124 L HN 0.388 nan 8.230 nan 0.000 0.429 125 A N 4.532 127.396 122.820 0.073 0.000 2.374 125 A HA 0.924 5.244 4.320 0.001 0.000 0.317 125 A C -2.565 175.068 177.584 0.081 0.000 1.094 125 A CA -1.510 50.571 52.037 0.074 0.000 0.765 125 A CB 1.028 20.162 19.000 0.223 0.000 1.268 125 A HN 0.427 nan 8.150 nan 0.000 0.438 126 P HA 0.311 nan 4.420 nan 0.000 0.268 126 P C 0.716 178.076 177.300 0.101 0.000 1.205 126 P CA 0.316 63.464 63.100 0.080 0.000 0.771 126 P CB 0.599 32.359 31.700 0.100 0.000 0.858 137 M N 2.108 121.713 119.600 0.010 0.000 2.724 137 M HA 0.749 5.230 4.480 0.001 0.000 0.310 137 M C -0.798 175.501 176.300 -0.003 0.000 1.217 137 M CA -0.824 54.474 55.300 -0.003 0.000 0.894 137 M CB 1.403 33.992 32.600 -0.017 0.000 1.719 137 M HN 0.280 nan 8.290 nan 0.000 0.479 138 V N 0.571 120.466 119.914 -0.032 0.000 2.808 138 V HA 0.620 4.741 4.120 0.001 0.000 0.308 138 V C -1.075 174.931 176.094 -0.147 0.000 1.099 138 V CA -0.190 62.073 62.300 -0.062 0.000 0.920 138 V CB 2.422 34.231 31.823 -0.023 0.000 1.014 138 V HN 0.928 nan 8.190 nan 0.000 0.425 139 T N 8.083 122.552 114.554 -0.142 0.000 2.758 139 T HA 0.663 5.014 4.350 0.001 0.000 0.285 139 T C -0.304 174.258 174.700 -0.230 0.000 0.981 139 T CA -0.098 61.903 62.100 -0.165 0.000 0.965 139 T CB 0.750 69.574 68.868 -0.075 0.000 0.927 139 T HN 0.531 nan 8.240 nan 0.000 0.448 140 L N 1.789 122.818 121.223 -0.324 0.000 2.260 140 L HA 1.001 5.341 4.340 0.001 0.000 0.265 140 L C 0.673 177.443 176.870 -0.167 0.000 1.015 140 L CA -1.057 53.591 54.840 -0.320 0.000 0.826 140 L CB 1.943 43.683 42.059 -0.532 0.000 1.373 140 L HN 0.793 nan 8.230 nan 0.000 0.450 141 G N -1.126 107.703 108.800 0.047 0.000 2.506 141 G HA2 0.495 4.455 3.960 0.001 0.000 0.292 141 G HA3 0.495 4.455 3.960 0.001 0.000 0.292 141 G C -2.335 172.851 174.900 0.478 0.000 1.425 141 G CA -0.352 44.941 45.100 0.322 0.000 0.788 141 G HN 0.570 nan 8.290 nan 0.000 0.490 142 c N -0.286 118.588 118.600 0.457 0.000 2.498 142 c HA 0.753 5.324 4.570 0.001 0.000 0.316 142 c C -0.379 173.812 174.090 0.169 0.000 1.209 142 c CA -0.554 55.892 56.329 0.195 0.000 1.518 142 c CB 0.779 43.243 42.510 -0.077 0.000 2.147 142 c HN 0.796 nan 8.230 nan 0.000 0.483 143 L N 4.684 125.999 121.223 0.153 0.000 2.296 143 L HA 0.765 5.106 4.340 0.001 0.000 0.286 143 L C -0.743 176.183 176.870 0.093 0.000 1.023 143 L CA 0.154 55.093 54.840 0.165 0.000 0.812 143 L CB 1.359 43.559 42.059 0.234 0.000 1.223 143 L HN 0.487 nan 8.230 nan 0.000 0.421 144 V N 5.559 125.528 119.914 0.091 0.000 2.304 144 V HA 0.503 4.624 4.120 0.001 0.000 0.278 144 V C -0.197 176.001 176.094 0.174 0.000 1.018 144 V CA -0.645 61.674 62.300 0.031 0.000 0.814 144 V CB 1.014 32.819 31.823 -0.031 0.000 1.021 144 V HN 0.779 nan 8.190 nan 0.000 0.440 145 K N 2.750 123.219 120.400 0.115 0.000 2.375 145 K HA 0.684 5.004 4.320 0.001 0.000 0.249 145 K C 0.663 177.368 176.600 0.174 0.000 0.942 145 K CA 0.129 56.524 56.287 0.180 0.000 0.806 145 K CB 1.895 34.520 32.500 0.208 0.000 1.227 145 K HN 0.869 nan 8.250 nan 0.000 0.430 146 G N 2.465 111.349 108.800 0.141 0.000 2.182 146 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 146 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 146 G C -0.802 174.181 174.900 0.137 0.000 1.042 146 G CA 0.862 46.019 45.100 0.096 0.000 0.775 146 G HN 0.609 nan 8.290 nan 0.000 0.501 147 Y N -1.953 118.384 120.300 0.061 0.000 2.567 147 Y HA 0.888 5.439 4.550 0.001 0.000 0.333 147 Y C -0.528 175.551 175.900 0.299 0.000 1.106 147 Y CA -3.125 54.990 58.100 0.025 0.000 1.157 147 Y CB 1.541 39.821 38.460 -0.300 0.000 1.277 147 Y HN 0.473 nan 8.280 nan 0.000 0.490 148 F N 3.098 123.208 119.950 0.266 0.000 2.672 148 F HA 0.595 5.122 4.527 0.001 0.000 0.311 148 F C -3.000 173.056 175.800 0.428 0.000 1.113 148 F CA -2.147 56.051 58.000 0.331 0.000 0.996 148 F CB 2.248 41.356 39.000 0.181 0.000 1.286 148 F HN 0.460 nan 8.300 nan 0.000 0.441 149 P HA 0.166 nan 4.420 nan 0.000 0.279 149 P C -0.848 176.361 177.300 -0.152 0.000 1.276 149 P CA -0.210 62.364 63.100 -0.878 0.000 0.801 149 P CB 0.887 32.083 31.700 -0.840 0.000 1.127 150 E N 0.584 120.522 120.200 -0.436 0.000 2.418 150 E HA 0.120 4.470 4.350 0.001 0.000 0.261 150 E C -1.778 174.741 176.600 -0.136 0.000 1.070 150 E CA -0.710 55.512 56.400 -0.297 0.000 0.931 150 E CB -0.251 29.120 29.700 -0.548 0.000 0.954 150 E HN 0.415 nan 8.360 nan 0.000 0.439 151 P HA 0.271 nan 4.420 nan 0.000 0.285 151 P C -0.785 176.522 177.300 0.012 0.000 1.285 151 P CA -0.576 62.505 63.100 -0.032 0.000 0.854 151 P CB 1.244 32.915 31.700 -0.049 0.000 1.180 152 V N -3.472 116.392 119.914 -0.084 0.000 2.960 152 V HA 0.777 4.897 4.120 0.001 0.000 0.315 152 V C -0.492 175.533 176.094 -0.114 0.000 1.087 152 V CA -0.561 61.638 62.300 -0.168 0.000 0.982 152 V CB 1.538 33.090 31.823 -0.451 0.000 1.039 152 V HN 0.479 nan 8.190 nan 0.000 0.437 153 T N 2.485 116.971 114.554 -0.112 0.000 2.791 153 T HA 0.615 4.965 4.350 0.001 0.000 0.288 153 T C -0.483 174.146 174.700 -0.118 0.000 0.999 153 T CA -0.266 61.782 62.100 -0.087 0.000 0.952 153 T CB 1.208 70.037 68.868 -0.064 0.000 0.938 153 T HN 0.720 nan 8.240 nan 0.000 0.444 154 V N 4.663 124.510 119.914 -0.112 0.000 2.427 154 V HA 0.704 4.825 4.120 0.001 0.000 0.286 154 V C 0.653 176.657 176.094 -0.150 0.000 1.034 154 V CA -0.723 61.472 62.300 -0.174 0.000 0.893 154 V CB 1.401 33.125 31.823 -0.164 0.000 0.982 154 V HN 1.065 nan 8.190 nan 0.000 0.452 155 T N 0.315 114.732 114.554 -0.229 0.000 2.888 155 T HA 0.746 5.096 4.350 0.001 0.000 0.288 155 T C -1.371 173.139 174.700 -0.317 0.000 1.063 155 T CA -0.794 61.225 62.100 -0.135 0.000 1.010 155 T CB 1.850 70.687 68.868 -0.052 0.000 1.214 155 T HN 0.464 nan 8.240 nan 0.000 0.533 156 W N 0.522 121.808 121.300 -0.024 0.000 2.739 156 W HA 0.538 5.199 4.660 0.001 0.000 0.331 156 W C -0.139 176.374 176.519 -0.011 0.000 1.049 156 W CA -0.533 56.800 57.345 -0.018 0.000 1.234 156 W CB 1.037 30.480 29.460 -0.028 0.000 1.404 156 W HN 0.784 nan 8.180 nan 0.000 0.477 157 N N 1.795 120.626 118.700 0.218 0.000 2.716 157 N HA -0.241 4.499 4.740 0.001 0.000 0.250 157 N C 0.100 175.655 175.510 0.076 0.000 1.033 157 N CA 1.752 54.880 53.050 0.131 0.000 0.727 157 N CB -1.649 36.921 38.487 0.139 0.000 0.950 157 N HN 0.545 nan 8.380 nan 0.000 0.541 158 S N -2.864 112.860 115.700 0.039 0.000 3.641 158 S HA -0.124 4.347 4.470 0.001 0.000 0.346 158 S C 1.400 176.016 174.600 0.026 0.000 1.074 158 S CA 1.737 59.946 58.200 0.015 0.000 1.026 158 S CB -1.553 61.653 63.200 0.011 0.000 0.908 158 S HN 1.551 nan 8.310 nan 0.000 0.479 159 G N -0.672 108.156 108.800 0.047 0.000 2.234 159 G HA2 -0.347 3.613 3.960 0.001 0.000 0.235 159 G HA3 -0.347 3.613 3.960 0.001 0.000 0.235 159 G C 0.936 175.868 174.900 0.053 0.000 0.997 159 G CA 0.639 45.767 45.100 0.047 0.000 0.623 159 G HN 0.929 nan 8.290 nan 0.000 0.514 160 S N -0.161 115.572 115.700 0.057 0.000 2.400 160 S HA 0.097 4.568 4.470 0.001 0.000 0.232 160 S C 1.117 175.748 174.600 0.051 0.000 1.025 160 S CA 0.781 59.011 58.200 0.049 0.000 0.993 160 S CB -0.023 63.208 63.200 0.051 0.000 0.808 160 S HN 0.469 nan 8.310 nan 0.000 0.478 161 L N 2.277 123.550 121.223 0.084 0.000 2.270 161 L HA 0.243 4.583 4.340 0.001 0.000 0.286 161 L C 0.704 177.607 176.870 0.056 0.000 1.059 161 L CA -0.392 54.483 54.840 0.058 0.000 0.839 161 L CB 1.121 43.226 42.059 0.076 0.000 1.221 161 L HN 0.246 nan 8.230 nan 0.000 0.431 162 S N -0.721 114.982 115.700 0.004 0.000 2.564 162 S HA 0.178 4.649 4.470 0.001 0.000 0.231 162 S C 0.739 175.305 174.600 -0.057 0.000 1.067 162 S CA -0.368 57.830 58.200 -0.004 0.000 0.908 162 S CB 0.542 63.741 63.200 -0.002 0.000 0.809 162 S HN 0.428 nan 8.310 nan 0.000 0.491 163 S N 0.636 116.288 115.700 -0.079 0.000 2.617 163 S HA 0.628 5.098 4.470 0.001 0.000 0.283 163 S C 0.961 175.462 174.600 -0.165 0.000 1.189 163 S CA -0.020 58.114 58.200 -0.111 0.000 1.036 163 S CB 1.079 64.231 63.200 -0.080 0.000 1.014 163 S HN 1.061 nan 8.310 nan 0.000 0.522 164 G N 0.360 109.039 108.800 -0.202 0.000 2.143 164 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 164 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 164 G C -0.188 174.496 174.900 -0.360 0.000 0.991 164 G CA 0.035 44.985 45.100 -0.250 0.000 0.689 164 G HN 0.686 nan 8.290 nan 0.000 0.522 165 V N 2.577 122.256 119.914 -0.392 0.000 2.384 165 V HA 0.540 4.661 4.120 0.001 0.000 0.287 165 V C -0.059 175.759 176.094 -0.460 0.000 1.020 165 V CA -1.027 61.062 62.300 -0.351 0.000 0.850 165 V CB 1.482 33.204 31.823 -0.169 0.000 0.987 165 V HN 0.364 nan 8.190 nan 0.000 0.436 166 H N 2.305 121.282 119.070 -0.155 0.000 2.466 166 H HA 0.525 5.082 4.556 0.001 0.000 0.338 166 H C -0.539 174.600 175.328 -0.315 0.000 1.091 166 H CA -0.463 55.392 56.048 -0.322 0.000 1.207 166 H CB 2.220 31.642 29.762 -0.567 0.000 1.466 166 H HN 0.492 nan 8.280 nan 0.000 0.493 167 T N 4.211 118.651 114.554 -0.190 0.000 2.792 167 T HA 0.320 4.670 4.350 0.001 0.000 0.280 167 T C -0.012 174.572 174.700 -0.194 0.000 0.990 167 T CA -0.584 61.465 62.100 -0.084 0.000 0.960 167 T CB 0.371 69.262 68.868 0.039 0.000 0.939 167 T HN 0.202 nan 8.240 nan 0.000 0.439 168 F N 3.288 123.309 119.950 0.118 0.000 2.371 168 F HA 0.429 4.957 4.527 0.001 0.000 0.329 168 F C -1.724 174.129 175.800 0.088 0.000 1.107 168 F CA -2.425 55.630 58.000 0.092 0.000 1.137 168 F CB 0.118 39.167 39.000 0.082 0.000 1.214 168 F HN 0.320 nan 8.300 nan 0.000 0.536 169 P HA 0.136 nan 4.420 nan 0.000 0.266 169 P C -0.847 176.573 177.300 0.200 0.000 1.195 169 P CA -0.270 62.933 63.100 0.172 0.000 0.768 169 P CB 0.413 32.196 31.700 0.140 0.000 0.838 170 A N 2.951 125.884 122.820 0.188 0.000 2.445 170 A HA 0.351 4.671 4.320 0.001 0.000 0.242 170 A C -0.130 177.612 177.584 0.264 0.000 1.075 170 A CA -0.057 52.126 52.037 0.244 0.000 0.777 170 A CB 0.042 19.178 19.000 0.227 0.000 1.013 170 A HN 0.386 nan 8.150 nan 0.000 0.493 171 V N 2.715 122.773 119.914 0.239 0.000 2.555 171 V HA 0.399 4.519 4.120 0.001 0.000 0.302 171 V C -0.309 175.818 176.094 0.055 0.000 1.038 171 V CA -0.565 61.824 62.300 0.149 0.000 0.887 171 V CB 1.397 33.266 31.823 0.076 0.000 0.991 171 V HN 0.829 nan 8.190 nan 0.000 0.434 172 L N 4.332 125.495 121.223 -0.099 0.000 2.289 172 L HA 0.647 4.988 4.340 0.001 0.000 0.285 172 L C -0.332 176.394 176.870 -0.239 0.000 1.049 172 L CA 0.486 55.059 54.840 -0.446 0.000 0.804 172 L CB 1.288 42.995 42.059 -0.587 0.000 1.195 172 L HN 0.861 nan 8.230 nan 0.000 0.428 173 Q N 3.305 122.959 119.800 -0.244 0.000 2.263 173 Q HA 0.412 4.752 4.340 0.001 0.000 0.262 173 Q C -0.669 175.239 176.000 -0.154 0.000 0.984 173 Q CA -0.168 55.545 55.803 -0.150 0.000 0.813 173 Q CB 1.482 30.164 28.738 -0.093 0.000 1.299 173 Q HN 0.808 nan 8.270 nan 0.000 0.428 174 S N 3.759 119.376 115.700 -0.138 0.000 3.682 174 S HA -0.176 4.295 4.470 0.001 0.000 0.354 174 S C 0.178 174.673 174.600 -0.175 0.000 1.034 174 S CA 1.077 59.200 58.200 -0.128 0.000 1.084 174 S CB -1.236 61.910 63.200 -0.090 0.000 0.903 174 S HN 1.074 nan 8.310 nan 0.000 0.470 175 D N -1.141 119.114 120.400 -0.241 0.000 3.077 175 D HA -0.192 4.449 4.640 0.001 0.000 0.212 175 D C -0.322 175.768 176.300 -0.350 0.000 1.125 175 D CA 1.706 55.486 54.000 -0.367 0.000 0.970 175 D CB -1.166 39.422 40.800 -0.354 0.000 1.110 175 D HN 0.729 nan 8.370 nan 0.000 0.419 176 L N -0.044 121.026 121.223 -0.255 0.000 2.434 176 L HA 0.488 4.828 4.340 0.001 0.000 0.260 176 L C -0.361 176.319 176.870 -0.317 0.000 0.983 176 L CA -1.020 53.724 54.840 -0.161 0.000 0.820 176 L CB 1.718 43.728 42.059 -0.081 0.000 1.361 176 L HN -0.207 nan 8.230 nan 0.000 0.410 177 Y N -0.064 120.029 120.300 -0.345 0.000 2.376 177 Y HA 0.614 5.164 4.550 0.001 0.000 0.325 177 Y C 0.275 175.928 175.900 -0.411 0.000 1.199 177 Y CA -0.298 57.498 58.100 -0.506 0.000 1.206 177 Y CB 2.217 40.070 38.460 -1.012 0.000 1.229 177 Y HN 0.389 nan 8.280 nan 0.000 0.480 178 T N 4.308 118.888 114.554 0.043 0.000 2.916 178 T HA 0.665 5.016 4.350 0.001 0.000 0.298 178 T C -1.383 173.461 174.700 0.241 0.000 1.031 178 T CA -0.699 61.501 62.100 0.165 0.000 0.993 178 T CB 1.157 70.091 68.868 0.111 0.000 1.045 178 T HN 0.476 nan 8.240 nan 0.000 0.454 179 L N 0.007 121.409 121.223 0.298 0.000 2.403 179 L HA 1.037 5.377 4.340 0.001 0.000 0.253 179 L C -0.510 176.491 176.870 0.218 0.000 1.045 179 L CA -0.953 54.038 54.840 0.252 0.000 0.845 179 L CB 1.631 43.853 42.059 0.272 0.000 1.447 179 L HN 0.652 nan 8.230 nan 0.000 0.411 180 S N -0.760 115.097 115.700 0.263 0.000 2.599 180 S HA 0.878 5.348 4.470 0.001 0.000 0.287 180 S C -0.696 174.172 174.600 0.447 0.000 1.105 180 S CA -0.555 57.817 58.200 0.287 0.000 0.899 180 S CB 1.497 64.813 63.200 0.193 0.000 1.100 180 S HN 0.997 nan 8.310 nan 0.000 0.482 181 S N 0.954 116.901 115.700 0.412 0.000 2.538 181 S HA 0.757 5.228 4.470 0.001 0.000 0.288 181 S C -0.579 174.339 174.600 0.530 0.000 1.108 181 S CA -0.500 57.986 58.200 0.477 0.000 0.971 181 S CB 1.145 64.622 63.200 0.462 0.000 1.041 181 S HN 1.212 nan 8.310 nan 0.000 0.483 182 S N 2.930 118.865 115.700 0.392 0.000 2.578 182 S HA 0.846 5.317 4.470 0.001 0.000 0.301 182 S C -0.799 173.701 174.600 -0.166 0.000 1.091 182 S CA -0.686 57.620 58.200 0.176 0.000 1.032 182 S CB 1.600 64.964 63.200 0.272 0.000 1.064 182 S HN 0.917 nan 8.310 nan 0.000 0.508 183 V N 1.967 121.593 119.914 -0.479 0.000 2.686 183 V HA 0.691 4.811 4.120 0.001 0.000 0.306 183 V C -1.044 174.778 176.094 -0.453 0.000 1.065 183 V CA -0.144 61.734 62.300 -0.702 0.000 0.894 183 V CB 2.213 33.159 31.823 -1.461 0.000 1.004 183 V HN 1.139 nan 8.190 nan 0.000 0.424 184 T N 6.343 120.705 114.554 -0.320 0.000 2.779 184 T HA 0.691 5.042 4.350 0.001 0.000 0.280 184 T C -0.432 174.150 174.700 -0.197 0.000 0.987 184 T CA -0.289 61.681 62.100 -0.217 0.000 0.966 184 T CB 1.333 70.126 68.868 -0.124 0.000 0.933 184 T HN 1.081 nan 8.240 nan 0.000 0.442 185 V N 1.288 121.100 119.914 -0.170 0.000 3.126 185 V HA 0.826 4.947 4.120 0.001 0.000 0.314 185 V C -3.081 172.985 176.094 -0.046 0.000 1.138 185 V CA -3.498 58.737 62.300 -0.107 0.000 1.034 185 V CB 1.646 33.408 31.823 -0.101 0.000 1.075 185 V HN 0.464 nan 8.190 nan 0.000 0.442 186 P HA 0.269 nan 4.420 nan 0.000 0.271 186 P C 0.753 178.087 177.300 0.056 0.000 1.220 186 P CA 0.216 63.326 63.100 0.016 0.000 0.768 186 P CB 0.930 32.641 31.700 0.017 0.000 0.848 187 S N 1.641 117.379 115.700 0.062 0.000 2.402 187 S HA -0.184 4.286 4.470 0.001 0.000 0.233 187 S C 1.768 176.433 174.600 0.108 0.000 1.030 187 S CA 1.927 60.190 58.200 0.106 0.000 1.003 187 S CB -0.968 62.280 63.200 0.081 0.000 0.813 187 S HN 0.647 nan 8.310 nan 0.000 0.477 188 S N 1.825 117.567 115.700 0.069 0.000 2.442 188 S HA -0.128 4.343 4.470 0.001 0.000 0.236 188 S C 1.971 176.610 174.600 0.065 0.000 1.007 188 S CA 1.366 59.598 58.200 0.054 0.000 0.965 188 S CB -1.068 62.152 63.200 0.034 0.000 0.773 188 S HN 0.793 nan 8.310 nan 0.000 0.504 189 T N -3.693 110.918 114.554 0.095 0.000 3.054 189 T HA 0.103 4.453 4.350 0.001 0.000 0.259 189 T C 0.017 174.824 174.700 0.178 0.000 1.092 189 T CA -0.228 61.937 62.100 0.108 0.000 1.121 189 T CB -0.333 68.592 68.868 0.095 0.000 0.912 189 T HN 0.557 nan 8.240 nan 0.000 0.489 190 W N 3.032 124.331 121.300 -0.001 0.000 2.632 190 W HA 0.556 5.216 4.660 0.001 0.000 0.328 190 W C -2.314 174.210 176.519 0.008 0.000 1.044 190 W CA -2.501 54.847 57.345 0.006 0.000 1.225 190 W CB 2.120 31.581 29.460 0.001 0.000 1.396 190 W HN -0.164 nan 8.180 nan 0.000 0.499 191 P HA -0.047 nan 4.420 nan 0.000 0.249 191 P C 1.230 178.357 177.300 -0.288 0.000 1.229 191 P CA 0.959 63.530 63.100 -0.881 0.000 0.788 191 P CB 0.132 31.255 31.700 -0.963 0.000 1.072 192 S N -0.081 115.538 115.700 -0.136 0.000 2.374 192 S HA -0.160 4.310 4.470 0.001 0.000 0.227 192 S C 0.799 175.398 174.600 -0.002 0.000 1.037 192 S CA 0.872 59.039 58.200 -0.055 0.000 1.024 192 S CB -0.897 62.288 63.200 -0.024 0.000 0.861 192 S HN 0.293 nan 8.310 nan 0.000 0.456 193 E N 2.210 122.442 120.200 0.053 0.000 2.175 193 E HA 0.389 4.739 4.350 0.001 0.000 0.278 193 E C -0.254 176.444 176.600 0.163 0.000 0.969 193 E CA -0.439 56.015 56.400 0.091 0.000 0.796 193 E CB 1.480 31.237 29.700 0.094 0.000 1.104 193 E HN 0.480 nan 8.360 nan 0.000 0.395 194 T N -0.784 113.855 114.554 0.142 0.000 2.926 194 T HA 0.280 4.631 4.350 0.001 0.000 0.307 194 T C 0.089 174.934 174.700 0.242 0.000 1.059 194 T CA -0.680 61.537 62.100 0.195 0.000 1.122 194 T CB 0.615 69.563 68.868 0.134 0.000 0.972 194 T HN 0.117 nan 8.240 nan 0.000 0.545 195 V N 3.079 123.182 119.914 0.316 0.000 2.525 195 V HA 0.586 4.707 4.120 0.001 0.000 0.299 195 V C -0.117 176.170 176.094 0.323 0.000 1.034 195 V CA -0.716 61.754 62.300 0.283 0.000 0.863 195 V CB 2.043 33.966 31.823 0.166 0.000 0.999 195 V HN 1.195 nan 8.190 nan 0.000 0.423 196 T N 3.459 118.206 114.554 0.322 0.000 2.928 196 T HA 0.365 4.715 4.350 0.001 0.000 0.296 196 T C -0.322 174.395 174.700 0.029 0.000 1.000 196 T CA -0.461 61.744 62.100 0.174 0.000 0.989 196 T CB 1.283 70.209 68.868 0.096 0.000 1.005 196 T HN 0.975 nan 8.240 nan 0.000 0.442 197 c N 3.211 121.623 118.600 -0.313 0.000 2.401 197 c HA 0.786 5.357 4.570 0.001 0.000 0.365 197 c C -0.079 173.746 174.090 -0.441 0.000 1.250 197 c CA -1.003 54.821 56.329 -0.842 0.000 2.131 197 c CB -0.869 40.759 42.510 -1.469 0.000 2.445 197 c HN 0.911 nan 8.230 nan 0.000 0.550 198 N N 1.542 119.995 118.700 -0.412 0.000 2.372 198 N HA 0.634 5.375 4.740 0.001 0.000 0.285 198 N C -1.354 174.000 175.510 -0.259 0.000 1.008 198 N CA -0.615 52.287 53.050 -0.248 0.000 0.880 198 N CB 1.957 40.349 38.487 -0.159 0.000 1.239 198 N HN 0.629 nan 8.380 nan 0.000 0.484 199 V N 0.916 120.702 119.914 -0.213 0.000 2.407 199 V HA 0.775 4.896 4.120 0.001 0.000 0.291 199 V C -0.361 175.641 176.094 -0.154 0.000 1.018 199 V CA -0.861 61.314 62.300 -0.208 0.000 0.842 199 V CB 1.163 32.843 31.823 -0.238 0.000 0.996 199 V HN 0.831 nan 8.190 nan 0.000 0.426 200 A N 3.193 125.934 122.820 -0.131 0.000 2.304 200 A HA 0.691 5.011 4.320 0.001 0.000 0.323 200 A C -0.526 177.029 177.584 -0.049 0.000 1.195 200 A CA -0.478 51.510 52.037 -0.081 0.000 0.826 200 A CB 0.582 19.539 19.000 -0.071 0.000 1.184 200 A HN 0.995 nan 8.150 nan 0.000 0.496 201 H N 4.377 123.355 119.070 -0.152 0.000 2.786 201 H HA 0.275 4.832 4.556 0.001 0.000 0.284 201 H C -2.187 173.084 175.328 -0.096 0.000 1.104 201 H CA -2.044 53.910 56.048 -0.157 0.000 1.339 201 H CB 1.552 31.219 29.762 -0.158 0.000 1.427 201 H HN 0.396 nan 8.280 nan 0.000 0.497 202 P HA -0.205 nan 4.420 nan 0.000 0.216 202 P C 1.358 178.475 177.300 -0.305 0.000 1.157 202 P CA 1.990 64.965 63.100 -0.208 0.000 0.880 202 P CB 0.207 31.814 31.700 -0.155 0.000 0.791 203 A N -0.353 122.149 122.820 -0.530 0.000 2.019 203 A HA -0.153 4.168 4.320 0.001 0.000 0.219 203 A C 2.111 179.516 177.584 -0.299 0.000 1.164 203 A CA 2.153 53.943 52.037 -0.411 0.000 0.644 203 A CB -1.276 17.476 19.000 -0.414 0.000 0.805 203 A HN 0.371 nan 8.150 nan 0.000 0.449 204 S N -2.395 113.096 115.700 -0.347 0.000 2.540 204 S HA 0.266 4.737 4.470 0.001 0.000 0.218 204 S C 0.586 175.157 174.600 -0.048 0.000 0.977 204 S CA 0.701 58.859 58.200 -0.070 0.000 0.918 204 S CB -0.216 63.071 63.200 0.145 0.000 0.806 204 S HN 0.715 nan 8.310 nan 0.000 0.496 205 S N 1.504 117.149 115.700 -0.091 0.000 3.641 205 S HA -0.134 4.336 4.470 0.001 0.000 0.346 205 S C 0.325 174.908 174.600 -0.029 0.000 1.074 205 S CA 0.996 59.162 58.200 -0.057 0.000 1.026 205 S CB -2.519 60.654 63.200 -0.044 0.000 0.908 205 S HN 1.122 nan 8.310 nan 0.000 0.479 206 T N -1.504 113.042 114.554 -0.013 0.000 2.912 206 T HA 0.763 5.114 4.350 0.001 0.000 0.288 206 T C -0.804 173.885 174.700 -0.018 0.000 1.030 206 T CA -0.898 61.201 62.100 -0.002 0.000 1.020 206 T CB 2.557 71.441 68.868 0.027 0.000 1.056 206 T HN 0.290 nan 8.240 nan 0.000 0.480 207 K N 1.699 122.080 120.400 -0.032 0.000 2.535 207 K HA 0.640 4.961 4.320 0.001 0.000 0.250 207 K C -1.919 174.647 176.600 -0.057 0.000 0.948 207 K CA -0.732 55.524 56.287 -0.052 0.000 0.796 207 K CB 2.137 34.607 32.500 -0.050 0.000 1.216 207 K HN 0.578 nan 8.250 nan 0.000 0.432 208 V N 2.902 122.768 119.914 -0.080 0.000 2.823 208 V HA 0.418 4.539 4.120 0.001 0.000 0.312 208 V C -1.048 174.986 176.094 -0.100 0.000 1.072 208 V CA -0.867 61.384 62.300 -0.081 0.000 0.937 208 V CB 2.190 33.959 31.823 -0.090 0.000 1.013 208 V HN 0.793 nan 8.190 nan 0.000 0.430 209 D N 2.789 123.143 120.400 -0.077 0.000 2.248 209 D HA 0.578 5.218 4.640 0.001 0.000 0.246 209 D C -0.610 175.652 176.300 -0.063 0.000 1.027 209 D CA -0.594 53.357 54.000 -0.081 0.000 0.853 209 D CB 2.241 43.013 40.800 -0.047 0.000 1.243 209 D HN 0.341 nan 8.370 nan 0.000 0.462 210 K N 1.454 121.810 120.400 -0.073 0.000 2.579 210 K HA 0.224 4.545 4.320 0.001 0.000 0.250 210 K C -0.864 175.752 176.600 0.027 0.000 0.952 210 K CA -0.698 55.576 56.287 -0.022 0.000 0.857 210 K CB 1.035 33.514 32.500 -0.036 0.000 1.123 210 K HN 0.195 nan 8.250 nan 0.000 0.433 211 K N 4.992 125.435 120.400 0.071 0.000 2.350 211 K HA 0.238 4.559 4.320 0.001 0.000 0.279 211 K C -0.309 176.402 176.600 0.185 0.000 1.027 211 K CA -0.456 55.911 56.287 0.134 0.000 0.969 211 K CB 0.490 33.063 32.500 0.121 0.000 0.954 211 K HN 0.515 nan 8.250 nan 0.000 0.474 212 I N 6.436 127.169 120.570 0.273 0.000 2.304 212 I HA 0.139 4.310 4.170 0.001 0.000 0.291 212 I C 0.073 176.492 176.117 0.503 0.000 1.018 212 I CA -0.569 60.929 61.300 0.331 0.000 1.260 212 I CB 0.482 38.641 38.000 0.266 0.000 1.390 212 I HN 0.434 nan 8.210 nan 0.000 0.475 213 V N 5.374 125.530 119.914 0.403 0.000 2.864 213 V HA 0.717 4.838 4.120 0.001 0.000 0.314 213 V C -2.619 173.662 176.094 0.312 0.000 1.073 213 V CA -2.400 60.087 62.300 0.312 0.000 0.956 213 V CB 1.538 33.438 31.823 0.128 0.000 1.023 213 V HN 0.475 nan 8.190 nan 0.000 0.435 214 P HA 0.256 nan 4.420 nan 0.000 0.265 214 P C -0.204 177.146 177.300 0.083 0.000 1.187 214 P CA 0.109 63.227 63.100 0.030 0.000 0.766 214 P CB 0.344 31.905 31.700 -0.232 0.000 0.820 215 R N 0.000 120.569 120.500 0.116 0.000 2.786 215 R HA 0.000 4.340 4.340 0.001 0.000 0.208 215 R CA 0.000 56.149 56.100 0.082 0.000 0.921 215 R CB 0.000 30.353 30.300 0.088 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535