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 2h1l_1_X DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.538 174.600 -0.103 0.000 1.055 91 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 91 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 92 P HA 0.608 nan 4.420 nan 0.000 0.276 92 P C -0.363 176.849 177.300 -0.147 0.000 1.244 92 P CA -0.699 62.264 63.100 -0.228 0.000 0.801 92 P CB 0.808 32.218 31.700 -0.483 0.000 1.006 93 L N 0.529 121.718 121.223 -0.056 0.000 2.416 93 L HA 0.430 4.770 4.340 -0.000 0.000 0.263 93 L C 0.926 177.895 176.870 0.165 0.000 1.065 93 L CA -0.715 54.153 54.840 0.045 0.000 0.798 93 L CB 1.203 43.292 42.059 0.050 0.000 1.267 93 L HN 0.594 nan 8.230 nan 0.000 0.467 94 S N -1.893 113.922 115.700 0.191 0.000 2.532 94 S HA 0.287 4.757 4.470 -0.000 0.000 0.301 94 S C 0.443 175.119 174.600 0.127 0.000 1.083 94 S CA -0.190 58.154 58.200 0.239 0.000 1.025 94 S CB 1.773 65.084 63.200 0.184 0.000 1.056 94 S HN 0.646 nan 8.310 nan 0.000 0.494 95 S N 1.381 117.140 115.700 0.097 0.000 2.496 95 S HA 0.094 4.564 4.470 -0.000 0.000 0.224 95 S C 0.970 175.585 174.600 0.025 0.000 0.996 95 S CA 0.257 58.489 58.200 0.053 0.000 0.927 95 S CB -0.751 62.472 63.200 0.039 0.000 0.774 95 S HN 1.105 nan 8.310 nan 0.000 0.524 96 S N 0.487 116.196 115.700 0.014 0.000 2.672 96 S HA 0.707 5.177 4.470 -0.000 0.000 0.276 96 S C -0.559 174.048 174.600 0.011 0.000 1.207 96 S CA -0.733 57.467 58.200 -0.000 0.000 1.002 96 S CB 1.598 64.785 63.200 -0.022 0.000 0.998 96 S HN 0.256 nan 8.310 nan 0.000 0.542 97 V N 2.781 122.697 119.914 0.004 0.000 2.595 97 V HA 0.343 4.463 4.120 -0.000 0.000 0.269 97 V C -2.271 173.822 176.094 -0.002 0.000 0.982 97 V CA -1.206 61.098 62.300 0.007 0.000 0.873 97 V CB 0.827 32.656 31.823 0.011 0.000 1.051 97 V HN 0.999 nan 8.190 nan 0.000 0.466 98 P HA 0.131 nan 4.420 nan 0.000 0.265 98 P C 0.221 177.518 177.300 -0.005 0.000 1.187 98 P CA 0.331 63.426 63.100 -0.009 0.000 0.766 98 P CB 0.825 32.518 31.700 -0.012 0.000 0.820 99 S N 1.473 117.170 115.700 -0.005 0.000 2.603 99 S HA 0.167 4.637 4.470 -0.000 0.000 0.268 99 S C 0.710 175.318 174.600 0.013 0.000 1.317 99 S CA -0.585 57.615 58.200 0.001 0.000 1.012 99 S CB 1.016 64.211 63.200 -0.007 0.000 0.926 99 S HN 0.642 nan 8.310 nan 0.000 0.539 100 Q N -0.751 119.061 119.800 0.021 0.000 2.139 100 Q HA 0.269 4.609 4.340 -0.000 0.000 0.219 100 Q C -0.714 175.320 176.000 0.056 0.000 0.805 100 Q CA -0.778 55.046 55.803 0.034 0.000 1.024 100 Q CB 0.129 28.880 28.738 0.021 0.000 1.163 100 Q HN 0.342 nan 8.270 nan 0.000 0.485 101 K N 2.429 122.862 120.400 0.054 0.000 2.416 101 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 101 K C -0.097 176.575 176.600 0.120 0.000 1.037 101 K CA 0.183 56.513 56.287 0.072 0.000 0.995 101 K CB 0.650 33.181 32.500 0.051 0.000 0.938 101 K HN 0.048 nan 8.250 nan 0.000 0.475 102 T N 2.941 117.574 114.554 0.131 0.000 2.916 102 T HA 0.004 4.354 4.350 -0.000 0.000 0.303 102 T C -0.274 174.574 174.700 0.247 0.000 1.025 102 T CA 0.278 62.478 62.100 0.166 0.000 1.142 102 T CB -0.029 68.913 68.868 0.124 0.000 0.947 102 T HN 0.400 nan 8.240 nan 0.000 0.544 103 Y N 2.398 122.761 120.300 0.106 0.000 2.563 103 Y HA 0.239 4.789 4.550 -0.000 0.000 0.351 103 Y C 1.118 177.108 175.900 0.149 0.000 1.087 103 Y CA -0.907 57.257 58.100 0.107 0.000 1.272 103 Y CB 0.297 38.816 38.460 0.099 0.000 1.095 103 Y HN 0.688 nan 8.280 nan 0.000 0.620 104 Q N 3.231 122.977 119.800 -0.090 0.000 2.308 104 Q HA 0.009 4.348 4.340 -0.000 0.000 0.209 104 Q C 1.291 177.161 176.000 -0.218 0.000 0.985 104 Q CA 1.293 57.049 55.803 -0.078 0.000 0.881 104 Q CB 0.005 28.709 28.738 -0.056 0.000 0.917 104 Q HN 1.004 nan 8.270 nan 0.000 0.443 105 G N -0.095 108.235 108.800 -0.782 0.000 2.698 105 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.233 105 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.233 105 G C 0.466 175.163 174.900 -0.338 0.000 1.352 105 G CA -0.002 44.601 45.100 -0.828 0.000 0.879 105 G HN 0.286 nan 8.290 nan 0.000 0.567 106 S N -0.898 114.667 115.700 -0.224 0.000 2.436 106 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 106 S C 1.664 176.054 174.600 -0.350 0.000 1.014 106 S CA 1.962 59.977 58.200 -0.307 0.000 0.950 106 S CB -0.089 62.839 63.200 -0.453 0.000 0.784 106 S HN 0.520 nan 8.310 nan 0.000 0.504 107 Y N 1.305 121.570 120.300 -0.059 0.000 2.466 107 Y HA 0.368 4.918 4.550 -0.000 0.000 0.272 107 Y C 1.559 177.470 175.900 0.018 0.000 1.169 107 Y CA -0.202 57.883 58.100 -0.025 0.000 1.285 107 Y CB -0.278 38.150 38.460 -0.052 0.000 1.078 107 Y HN 0.280 nan 8.280 nan 0.000 0.523 108 G N 1.335 110.207 108.800 0.121 0.000 2.353 108 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.294 108 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.294 108 G C -0.368 174.647 174.900 0.192 0.000 1.077 108 G CA -0.346 44.816 45.100 0.103 0.000 1.098 108 G HN 0.275 nan 8.290 nan 0.000 0.511 109 F N 2.001 121.973 119.950 0.038 0.000 2.472 109 F HA 0.689 5.216 4.527 -0.000 0.000 0.364 109 F C 0.785 176.629 175.800 0.074 0.000 1.090 109 F CA -0.860 57.176 58.000 0.059 0.000 1.188 109 F CB 0.506 39.525 39.000 0.032 0.000 1.105 109 F HN 0.385 nan 8.300 nan 0.000 0.536 110 R N 5.560 125.817 120.500 -0.405 0.000 2.836 110 R HA 0.664 5.004 4.340 -0.000 0.000 0.269 110 R C -1.549 174.468 176.300 -0.473 0.000 1.010 110 R CA -1.225 54.633 56.100 -0.404 0.000 0.930 110 R CB 2.133 32.333 30.300 -0.167 0.000 1.218 110 R HN 0.589 nan 8.270 nan 0.000 0.473 111 L N 0.464 121.455 121.223 -0.387 0.000 2.329 111 L HA 0.667 5.007 4.340 -0.000 0.000 0.279 111 L C 0.287 176.850 176.870 -0.512 0.000 1.014 111 L CA -0.774 53.824 54.840 -0.403 0.000 0.814 111 L CB 2.118 43.930 42.059 -0.411 0.000 1.257 111 L HN 0.762 nan 8.230 nan 0.000 0.424 112 G N 1.470 109.965 108.800 -0.508 0.000 2.481 112 G HA2 0.785 4.745 3.960 -0.000 0.000 0.315 112 G HA3 0.785 4.745 3.960 -0.000 0.000 0.315 112 G C -1.554 172.812 174.900 -0.891 0.000 1.231 112 G CA -0.290 44.528 45.100 -0.471 0.000 0.968 112 G HN 0.275 nan 8.290 nan 0.000 0.482 113 F N -0.644 119.107 119.950 -0.331 0.000 2.588 113 F HA 0.468 4.995 4.527 -0.000 0.000 0.310 113 F C -0.408 175.205 175.800 -0.310 0.000 1.082 113 F CA -0.861 56.920 58.000 -0.365 0.000 0.929 113 F CB 2.274 40.881 39.000 -0.655 0.000 1.254 113 F HN 0.169 nan 8.300 nan 0.000 0.455 114 L N 3.600 124.837 121.223 0.023 0.000 2.313 114 L HA 0.239 4.579 4.340 -0.000 0.000 0.282 114 L C 0.148 177.012 176.870 -0.010 0.000 1.092 114 L CA -0.212 54.616 54.840 -0.021 0.000 0.831 114 L CB -0.162 41.921 42.059 0.041 0.000 1.159 114 L HN 0.400 nan 8.230 nan 0.000 0.442 115 H N 3.125 122.269 119.070 0.124 0.000 3.291 115 H HA 0.090 4.646 4.556 -0.000 0.000 0.256 115 H C 0.443 175.816 175.328 0.076 0.000 1.315 115 H CA 0.044 56.156 56.048 0.106 0.000 1.521 115 H CB 0.256 30.069 29.762 0.085 0.000 1.621 115 H HN 0.524 nan 8.280 nan 0.000 0.498 116 S N 2.262 118.061 115.700 0.165 0.000 2.622 116 S HA 0.222 4.692 4.470 -0.000 0.000 0.236 116 S C 1.313 175.959 174.600 0.078 0.000 0.956 116 S CA 0.091 58.354 58.200 0.105 0.000 0.971 116 S CB 0.257 63.507 63.200 0.083 0.000 0.782 116 S HN 1.037 nan 8.310 nan 0.000 0.468 117 G N 2.208 111.060 108.800 0.085 0.000 2.801 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 117 G C 0.210 175.112 174.900 0.003 0.000 1.385 117 G CA 0.076 45.198 45.100 0.036 0.000 0.894 117 G HN 0.755 nan 8.290 nan 0.000 0.562 118 T N -2.347 112.191 114.554 -0.026 0.000 3.313 118 T HA 0.776 5.125 4.350 -0.000 0.000 0.263 118 T C 1.099 175.771 174.700 -0.046 0.000 0.983 118 T CA 0.900 62.963 62.100 -0.060 0.000 0.963 118 T CB 0.372 69.183 68.868 -0.095 0.000 1.141 118 T HN 2.020 nan 8.240 nan 0.000 0.526 119 A N 2.547 125.353 122.820 -0.024 0.000 2.668 119 A HA 0.524 4.844 4.320 -0.000 0.000 0.223 119 A C 1.549 179.121 177.584 -0.019 0.000 1.896 119 A CA 0.262 52.289 52.037 -0.016 0.000 0.922 119 A CB 0.126 19.125 19.000 -0.002 0.000 1.713 119 A HN 0.428 nan 8.150 nan 0.000 0.750 120 K N -1.164 119.231 120.400 -0.008 0.000 2.367 120 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 120 K C 1.678 178.281 176.600 0.004 0.000 1.132 120 K CA 1.015 57.299 56.287 -0.006 0.000 0.941 120 K CB 0.149 32.647 32.500 -0.003 0.000 1.052 120 K HN 0.565 nan 8.250 nan 0.000 0.507 121 S N 0.434 116.139 115.700 0.009 0.000 2.671 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 121 S C 0.508 175.121 174.600 0.022 0.000 0.951 121 S CA -0.577 57.633 58.200 0.017 0.000 0.932 121 S CB -0.582 62.628 63.200 0.017 0.000 0.777 121 S HN -0.122 nan 8.310 nan 0.000 0.508 122 V N 2.294 122.220 119.914 0.019 0.000 2.694 122 V HA 0.002 4.122 4.120 -0.000 0.000 0.306 122 V C 1.514 177.634 176.094 0.042 0.000 1.054 122 V CA 0.783 63.100 62.300 0.028 0.000 1.161 122 V CB 0.699 32.532 31.823 0.016 0.000 0.916 122 V HN 0.529 nan 8.190 nan 0.000 0.490 123 T N 2.470 117.054 114.554 0.051 0.000 3.046 123 T HA 0.095 4.445 4.350 -0.000 0.000 0.242 123 T C 0.213 174.963 174.700 0.082 0.000 1.018 123 T CA 0.661 62.798 62.100 0.062 0.000 1.131 123 T CB 0.277 69.176 68.868 0.052 0.000 0.904 123 T HN 0.740 nan 8.240 nan 0.000 0.459 124 C N 1.741 121.092 119.300 0.085 0.000 2.705 124 C HA 0.701 5.161 4.460 -0.000 0.000 0.369 124 C C -0.433 174.626 174.990 0.116 0.000 1.069 124 C CA -0.500 58.584 59.018 0.111 0.000 1.260 124 C CB 0.396 28.202 27.740 0.110 0.000 1.764 124 C HN 0.338 nan 8.230 nan 0.000 0.469 125 T N 3.665 118.305 114.554 0.143 0.000 2.916 125 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 125 T C -1.764 173.060 174.700 0.207 0.000 1.064 125 T CA -0.191 61.996 62.100 0.144 0.000 1.011 125 T CB 1.581 70.496 68.868 0.077 0.000 1.152 125 T HN 0.716 nan 8.240 nan 0.000 0.510 126 Y N 1.184 121.493 120.300 0.014 0.000 2.468 126 Y HA 0.660 5.210 4.550 -0.000 0.000 0.342 126 Y C -0.369 175.550 175.900 0.032 0.000 1.021 126 Y CA -0.951 57.097 58.100 -0.085 0.000 1.079 126 Y CB 2.078 40.371 38.460 -0.278 0.000 1.226 126 Y HN 0.509 nan 8.280 nan 0.000 0.460 127 S N 6.932 122.189 115.700 -0.739 0.000 2.653 127 S HA 0.403 4.873 4.470 -0.000 0.000 0.272 127 S C -2.402 171.766 174.600 -0.720 0.000 1.221 127 S CA -1.616 56.312 58.200 -0.453 0.000 1.149 127 S CB 1.027 64.180 63.200 -0.078 0.000 1.029 127 S HN 0.578 nan 8.310 nan 0.000 0.481 128 P HA -0.067 nan 4.420 nan 0.000 0.218 128 P C 1.418 178.654 177.300 -0.107 0.000 1.148 128 P CA 1.318 64.322 63.100 -0.160 0.000 0.822 128 P CB 0.153 31.896 31.700 0.072 0.000 0.784 129 A N -1.339 121.419 122.820 -0.104 0.000 1.930 129 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 129 A C 1.794 179.346 177.584 -0.054 0.000 1.175 129 A CA 1.594 53.597 52.037 -0.056 0.000 0.627 129 A CB -1.233 17.739 19.000 -0.046 0.000 0.815 129 A HN 0.122 nan 8.150 nan 0.000 0.443 130 L N -0.923 120.247 121.223 -0.089 0.000 2.590 130 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 130 L C 0.917 177.739 176.870 -0.081 0.000 1.099 130 L CA 0.663 55.469 54.840 -0.056 0.000 0.872 130 L CB -0.682 41.371 42.059 -0.009 0.000 1.088 130 L HN 0.656 nan 8.230 nan 0.000 0.479 131 N N 0.763 119.357 118.700 -0.176 0.000 2.740 131 N HA -0.244 4.495 4.740 -0.000 0.000 0.248 131 N C 0.049 175.529 175.510 -0.050 0.000 1.062 131 N CA 0.348 53.358 53.050 -0.067 0.000 0.704 131 N CB -0.364 38.190 38.487 0.111 0.000 0.968 131 N HN 0.318 nan 8.380 nan 0.000 0.547 132 K N 1.084 121.330 120.400 -0.257 0.000 2.378 132 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 132 K C -0.694 175.731 176.600 -0.292 0.000 0.931 132 K CA -0.657 55.490 56.287 -0.233 0.000 0.794 132 K CB 1.436 33.730 32.500 -0.344 0.000 1.181 132 K HN 0.250 nan 8.250 nan 0.000 0.425 133 M N 4.541 124.013 119.600 -0.214 0.000 2.180 133 M HA 0.387 4.867 4.480 -0.000 0.000 0.350 133 M C -1.641 174.515 176.300 -0.240 0.000 1.125 133 M CA -0.567 54.667 55.300 -0.110 0.000 1.031 133 M CB 0.516 33.071 32.600 -0.076 0.000 1.623 133 M HN 0.433 nan 8.290 nan 0.000 0.451 134 F N 5.110 125.029 119.950 -0.051 0.000 2.411 134 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 134 F C 0.204 175.998 175.800 -0.011 0.000 1.123 134 F CA -0.651 57.327 58.000 -0.038 0.000 1.044 134 F CB 0.961 39.941 39.000 -0.034 0.000 1.135 134 F HN 0.741 nan 8.300 nan 0.000 0.461 135 C N 0.848 120.219 119.300 0.117 0.000 3.259 135 C HA 0.787 5.247 4.460 -0.000 0.000 0.328 135 C C -0.719 174.334 174.990 0.106 0.000 1.425 135 C CA -1.058 58.029 59.018 0.116 0.000 1.465 135 C CB 1.486 29.298 27.740 0.121 0.000 1.890 135 C HN 0.798 nan 8.230 nan 0.000 0.450 136 Q N 0.250 120.116 119.800 0.110 0.000 2.204 136 Q HA 0.606 4.946 4.340 -0.000 0.000 0.254 136 Q C -0.725 175.341 176.000 0.110 0.000 0.981 136 Q CA -0.792 55.070 55.803 0.098 0.000 0.897 136 Q CB 1.538 30.326 28.738 0.082 0.000 1.273 136 Q HN 0.658 nan 8.270 nan 0.000 0.464 137 L N 1.405 122.685 121.223 0.095 0.000 2.485 137 L HA 0.143 4.483 4.340 -0.000 0.000 0.275 137 L C 0.172 177.085 176.870 0.072 0.000 1.207 137 L CA 1.409 56.300 54.840 0.084 0.000 0.855 137 L CB 0.054 42.143 42.059 0.051 0.000 1.114 137 L HN 0.862 nan 8.230 nan 0.000 0.485 138 A N 2.534 125.398 122.820 0.074 0.000 2.748 138 A HA -0.209 4.111 4.320 -0.000 0.000 0.297 138 A C 0.447 178.076 177.584 0.076 0.000 1.508 138 A CA 1.275 53.348 52.037 0.061 0.000 0.799 138 A CB -1.978 17.031 19.000 0.015 0.000 1.011 138 A HN 0.588 nan 8.150 nan 0.000 0.500 139 K N 0.095 120.560 120.400 0.107 0.000 2.208 139 K HA 0.528 4.848 4.320 -0.000 0.000 0.247 139 K C 0.168 176.829 176.600 0.103 0.000 0.953 139 K CA -0.371 55.970 56.287 0.091 0.000 0.837 139 K CB 1.143 33.697 32.500 0.089 0.000 1.131 139 K HN 0.306 nan 8.250 nan 0.000 0.431 140 T N 1.133 115.719 114.554 0.054 0.000 2.867 140 T HA 0.054 4.403 4.350 -0.000 0.000 0.297 140 T C 0.053 174.764 174.700 0.020 0.000 0.989 140 T CA 0.068 62.169 62.100 0.003 0.000 1.159 140 T CB -0.312 68.493 68.868 -0.105 0.000 0.928 140 T HN 0.406 nan 8.240 nan 0.000 0.538 141 C N 7.623 126.977 119.300 0.090 0.000 2.362 141 C HA 0.365 4.825 4.460 -0.000 0.000 0.309 141 C C -2.031 173.053 174.990 0.155 0.000 1.110 141 C CA -1.771 57.354 59.018 0.179 0.000 1.485 141 C CB 0.349 28.322 27.740 0.389 0.000 1.949 141 C HN 0.664 nan 8.230 nan 0.000 0.419 142 P HA 0.203 nan 4.420 nan 0.000 0.276 142 P C -0.750 176.620 177.300 0.116 0.000 1.253 142 P CA 0.467 63.593 63.100 0.044 0.000 0.766 142 P CB 1.044 32.728 31.700 -0.027 0.000 0.845 143 V N 5.136 125.116 119.914 0.110 0.000 2.487 143 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 143 V C 0.400 176.443 176.094 -0.086 0.000 1.028 143 V CA -0.595 61.679 62.300 -0.043 0.000 0.860 143 V CB 1.613 33.575 31.823 0.233 0.000 0.991 143 V HN 0.466 nan 8.190 nan 0.000 0.427 144 Q N 3.910 123.578 119.800 -0.220 0.000 2.241 144 Q HA 0.566 4.906 4.340 -0.000 0.000 0.254 144 Q C -1.388 174.615 176.000 0.004 0.000 0.917 144 Q CA -0.884 54.873 55.803 -0.077 0.000 0.919 144 Q CB 2.168 30.972 28.738 0.110 0.000 1.237 144 Q HN 0.417 nan 8.270 nan 0.000 0.434 145 L N 3.042 124.263 121.223 -0.004 0.000 2.277 145 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 145 L C -1.262 175.665 176.870 0.094 0.000 1.028 145 L CA -0.161 54.790 54.840 0.185 0.000 0.835 145 L CB 0.124 42.408 42.059 0.374 0.000 1.215 145 L HN 0.551 nan 8.230 nan 0.000 0.425 146 W N 3.983 125.276 121.300 -0.011 0.000 2.433 146 W HA 0.714 5.374 4.660 -0.000 0.000 0.315 146 W C -0.118 176.457 176.519 0.094 0.000 1.087 146 W CA -0.668 56.687 57.345 0.017 0.000 1.205 146 W CB 1.610 31.033 29.460 -0.063 0.000 1.288 146 W HN 0.204 nan 8.180 nan 0.000 0.504 147 V N 3.800 123.895 119.914 0.302 0.000 2.925 147 V HA 0.335 4.455 4.120 -0.000 0.000 0.311 147 V C 0.001 176.220 176.094 0.208 0.000 1.104 147 V CA -0.507 61.948 62.300 0.259 0.000 0.954 147 V CB 2.365 34.320 31.823 0.220 0.000 1.022 147 V HN 0.604 nan 8.190 nan 0.000 0.427 148 D N 2.232 122.740 120.400 0.179 0.000 2.213 148 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 148 D C 0.460 176.833 176.300 0.122 0.000 0.961 148 D CA 1.413 55.493 54.000 0.134 0.000 0.853 148 D CB 0.404 41.260 40.800 0.093 0.000 0.967 148 D HN 0.699 nan 8.370 nan 0.000 0.496 149 S N 0.305 116.099 115.700 0.157 0.000 2.789 149 S HA 0.256 4.726 4.470 -0.000 0.000 0.286 149 S C -0.107 174.631 174.600 0.229 0.000 1.153 149 S CA -0.968 57.331 58.200 0.164 0.000 1.084 149 S CB 1.022 64.297 63.200 0.124 0.000 1.036 149 S HN 0.072 nan 8.310 nan 0.000 0.484 150 T N 1.866 116.511 114.554 0.151 0.000 2.656 150 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 150 T C -2.300 172.431 174.700 0.052 0.000 1.020 150 T CA -0.274 61.898 62.100 0.120 0.000 1.191 150 T CB -0.956 67.980 68.868 0.114 0.000 1.004 150 T HN 0.368 nan 8.240 nan 0.000 0.498 151 P HA 0.234 nan 4.420 nan 0.000 0.271 151 P C -1.886 175.247 177.300 -0.280 0.000 1.233 151 P CA -1.345 61.337 63.100 -0.696 0.000 0.789 151 P CB -0.228 30.797 31.700 -1.124 0.000 0.951 152 P HA 0.128 nan 4.420 nan 0.000 0.271 152 P C -2.465 174.802 177.300 -0.055 0.000 1.233 152 P CA -1.138 61.921 63.100 -0.067 0.000 0.789 152 P CB -0.856 30.829 31.700 -0.025 0.000 0.951 153 P HA 0.121 nan 4.420 nan 0.000 0.279 153 P C 0.671 177.964 177.300 -0.011 0.000 1.239 153 P CA 0.452 63.554 63.100 0.003 0.000 0.789 153 P CB 0.426 32.128 31.700 0.003 0.000 0.933 154 G N 1.415 110.212 108.800 -0.004 0.000 2.176 154 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 154 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 154 G C 0.238 175.121 174.900 -0.028 0.000 0.986 154 G CA -0.026 45.065 45.100 -0.016 0.000 0.643 154 G HN 0.648 nan 8.290 nan 0.000 0.522 155 T N 0.838 115.370 114.554 -0.037 0.000 2.913 155 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 155 T C 0.597 175.280 174.700 -0.029 0.000 1.029 155 T CA 0.210 62.255 62.100 -0.091 0.000 1.104 155 T CB 1.178 69.900 68.868 -0.243 0.000 0.964 155 T HN 0.471 nan 8.240 nan 0.000 0.532 156 R N 0.708 121.170 120.500 -0.064 0.000 2.803 156 R HA 0.672 5.012 4.340 -0.000 0.000 0.276 156 R C -1.321 174.951 176.300 -0.047 0.000 0.978 156 R CA -0.788 55.294 56.100 -0.029 0.000 0.939 156 R CB 1.829 32.108 30.300 -0.034 0.000 1.179 156 R HN 0.361 nan 8.270 nan 0.000 0.472 157 V N 2.536 122.450 119.914 0.001 0.000 2.334 157 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 157 V C -0.151 175.978 176.094 0.059 0.000 1.016 157 V CA -0.643 61.672 62.300 0.025 0.000 0.832 157 V CB 1.127 33.011 31.823 0.102 0.000 0.999 157 V HN 0.576 nan 8.190 nan 0.000 0.439 158 R N 3.701 124.232 120.500 0.052 0.000 2.474 158 R HA 0.818 5.158 4.340 -0.000 0.000 0.295 158 R C -0.512 175.850 176.300 0.104 0.000 0.980 158 R CA -0.357 55.780 56.100 0.062 0.000 0.934 158 R CB 1.625 31.941 30.300 0.026 0.000 1.101 158 R HN 0.744 nan 8.270 nan 0.000 0.469 159 A N 5.302 128.178 122.820 0.093 0.000 2.330 159 A HA 0.531 4.851 4.320 -0.000 0.000 0.313 159 A C -1.028 176.547 177.584 -0.015 0.000 1.124 159 A CA -0.774 51.273 52.037 0.017 0.000 0.774 159 A CB 1.321 20.266 19.000 -0.093 0.000 1.198 159 A HN 0.831 nan 8.150 nan 0.000 0.465 160 M N 2.584 122.158 119.600 -0.044 0.000 2.572 160 M HA 0.781 5.261 4.480 -0.000 0.000 0.299 160 M C -0.875 175.374 176.300 -0.085 0.000 1.205 160 M CA -0.550 54.727 55.300 -0.038 0.000 0.876 160 M CB 2.154 34.741 32.600 -0.021 0.000 1.728 160 M HN 0.892 nan 8.290 nan 0.000 0.458 161 A N 4.148 126.914 122.820 -0.090 0.000 2.350 161 A HA 0.908 5.228 4.320 -0.000 0.000 0.324 161 A C -1.050 176.410 177.584 -0.205 0.000 1.118 161 A CA -0.755 51.199 52.037 -0.139 0.000 0.783 161 A CB 0.820 19.755 19.000 -0.109 0.000 1.236 161 A HN 0.952 nan 8.150 nan 0.000 0.457 162 I N -2.435 117.990 120.570 -0.242 0.000 3.195 162 I HA 0.610 4.780 4.170 -0.000 0.000 0.313 162 I C -1.702 174.241 176.117 -0.290 0.000 1.237 162 I CA -1.144 59.997 61.300 -0.265 0.000 0.963 162 I CB 1.745 39.678 38.000 -0.111 0.000 1.278 162 I HN 0.489 nan 8.210 nan 0.000 0.460 163 Y N 2.113 122.417 120.300 0.007 0.000 2.350 163 Y HA 0.344 4.894 4.550 -0.000 0.000 0.340 163 Y C 1.402 177.314 175.900 0.020 0.000 1.006 163 Y CA -0.423 57.693 58.100 0.027 0.000 1.166 163 Y CB 1.396 39.902 38.460 0.076 0.000 1.168 163 Y HN 0.628 nan 8.280 nan 0.000 0.502 164 K N 1.990 122.486 120.400 0.160 0.000 2.020 164 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 164 K C -0.028 176.612 176.600 0.066 0.000 1.050 164 K CA 1.394 57.729 56.287 0.080 0.000 0.929 164 K CB 0.051 32.584 32.500 0.054 0.000 0.714 164 K HN 0.737 nan 8.250 nan 0.000 0.443 165 Q N 0.886 120.734 119.800 0.080 0.000 2.271 165 Q HA -0.022 4.318 4.340 -0.000 0.000 0.273 165 Q C 1.149 177.103 176.000 -0.077 0.000 1.051 165 Q CA 0.029 55.819 55.803 -0.021 0.000 0.901 165 Q CB 1.226 29.922 28.738 -0.071 0.000 1.174 165 Q HN 0.390 nan 8.270 nan 0.000 0.385 166 S N 2.393 118.043 115.700 -0.082 0.000 2.402 166 S HA -0.276 4.194 4.470 -0.000 0.000 0.233 166 S C 1.571 176.096 174.600 -0.126 0.000 1.030 166 S CA 1.461 59.619 58.200 -0.071 0.000 1.003 166 S CB -0.150 63.018 63.200 -0.053 0.000 0.813 166 S HN 0.762 nan 8.310 nan 0.000 0.477 167 Q N 1.314 120.947 119.800 -0.278 0.000 2.364 167 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 167 Q C 0.677 176.494 176.000 -0.305 0.000 0.970 167 Q CA 1.641 57.242 55.803 -0.336 0.000 0.888 167 Q CB -0.763 27.703 28.738 -0.454 0.000 0.951 167 Q HN 0.935 nan 8.270 nan 0.000 0.469 168 H N -1.127 117.938 119.070 -0.007 0.000 2.893 168 H HA 0.323 4.879 4.556 -0.000 0.000 0.270 168 H C 1.488 176.873 175.328 0.095 0.000 1.095 168 H CA -0.215 55.821 56.048 -0.020 0.000 1.186 168 H CB 0.438 30.104 29.762 -0.161 0.000 1.562 168 H HN 0.032 nan 8.280 nan 0.000 0.536 169 M N 1.283 120.968 119.600 0.142 0.000 2.346 169 M HA -0.131 4.348 4.480 -0.000 0.000 0.263 169 M C 1.625 178.004 176.300 0.132 0.000 1.064 169 M CA 1.563 56.949 55.300 0.144 0.000 1.083 169 M CB 0.071 32.710 32.600 0.065 0.000 1.399 169 M HN 0.366 nan 8.290 nan 0.000 0.435 170 T N -2.962 111.660 114.554 0.114 0.000 3.113 170 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 170 T C 0.568 175.341 174.700 0.121 0.000 1.131 170 T CA 0.024 62.182 62.100 0.097 0.000 1.074 170 T CB -0.206 68.705 68.868 0.071 0.000 0.944 170 T HN 0.388 nan 8.240 nan 0.000 0.516 171 E N 1.001 121.309 120.200 0.179 0.000 2.283 171 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 171 E C -0.879 175.865 176.600 0.240 0.000 1.027 171 E CA -0.519 55.999 56.400 0.196 0.000 0.843 171 E CB 1.250 31.056 29.700 0.178 0.000 1.062 171 E HN 0.040 nan 8.360 nan 0.000 0.401 172 V N 4.512 124.502 119.914 0.126 0.000 2.614 172 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 172 V C 0.002 176.077 176.094 -0.031 0.000 1.049 172 V CA -0.358 61.942 62.300 -0.001 0.000 1.038 172 V CB 1.462 33.238 31.823 -0.078 0.000 0.980 172 V HN 0.447 nan 8.190 nan 0.000 0.481 173 V N 7.870 127.639 119.914 -0.242 0.000 2.461 173 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 173 V C 0.392 176.368 176.094 -0.198 0.000 1.047 173 V CA -0.114 61.997 62.300 -0.315 0.000 0.955 173 V CB 0.789 32.299 31.823 -0.521 0.000 0.988 173 V HN 1.060 nan 8.190 nan 0.000 0.471 174 R N 3.822 124.293 120.500 -0.049 0.000 2.762 174 R HA 0.613 4.953 4.340 -0.000 0.000 0.271 174 R C -1.089 175.270 176.300 0.098 0.000 1.038 174 R CA -1.252 54.860 56.100 0.020 0.000 0.906 174 R CB 1.623 31.917 30.300 -0.009 0.000 1.259 174 R HN 0.420 nan 8.270 nan 0.000 0.457 175 R N 0.405 120.984 120.500 0.131 0.000 2.539 175 R HA 0.265 4.605 4.340 -0.000 0.000 0.275 175 R C 0.466 176.846 176.300 0.132 0.000 1.077 175 R CA -0.298 55.893 56.100 0.152 0.000 1.097 175 R CB 0.495 30.889 30.300 0.157 0.000 1.018 175 R HN 0.756 nan 8.270 nan 0.000 0.483 176 C N 1.318 120.703 119.300 0.142 0.000 2.705 176 C HA 0.193 4.653 4.460 -0.000 0.000 0.382 176 C C -1.100 173.942 174.990 0.086 0.000 1.322 176 C CA -1.519 57.552 59.018 0.090 0.000 2.290 176 C CB 0.411 28.180 27.740 0.049 0.000 2.650 176 C HN 0.624 nan 8.230 nan 0.000 0.695 177 P HA -0.219 nan 4.420 nan 0.000 0.216 177 P C 1.684 179.033 177.300 0.081 0.000 1.154 177 P CA 2.122 65.259 63.100 0.062 0.000 0.865 177 P CB -0.400 31.328 31.700 0.047 0.000 0.789 178 H N -1.045 118.015 119.070 -0.017 0.000 2.299 178 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 178 H C 1.774 177.141 175.328 0.065 0.000 1.078 178 H CA 1.605 57.640 56.048 -0.021 0.000 1.323 178 H CB -0.614 29.081 29.762 -0.110 0.000 1.381 178 H HN 0.268 nan 8.280 nan 0.000 0.498 179 H N 0.020 119.049 119.070 -0.069 0.000 2.521 179 H HA -0.086 4.470 4.556 -0.000 0.000 0.286 179 H C 2.004 177.272 175.328 -0.100 0.000 1.034 179 H CA 0.915 56.880 56.048 -0.138 0.000 1.278 179 H CB 0.293 30.076 29.762 0.034 0.000 1.386 179 H HN 0.671 nan 8.280 nan 0.000 0.567 180 E N 1.056 121.297 120.200 0.069 0.000 2.489 180 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 180 E C 1.426 178.023 176.600 -0.005 0.000 1.057 180 E CA 0.006 56.429 56.400 0.039 0.000 0.866 180 E CB 0.311 30.047 29.700 0.060 0.000 0.916 180 E HN 0.364 nan 8.360 nan 0.000 0.500 181 R N -0.116 120.358 120.500 -0.044 0.000 2.362 181 R HA 0.252 4.592 4.340 -0.000 0.000 0.227 181 R C 0.119 176.375 176.300 -0.074 0.000 0.905 181 R CA -0.321 55.751 56.100 -0.048 0.000 1.067 181 R CB 0.332 30.613 30.300 -0.032 0.000 1.078 181 R HN 0.143 nan 8.270 nan 0.000 0.516 182 C N 0.484 119.721 119.300 -0.106 0.000 2.580 182 C HA 0.132 4.592 4.460 -0.000 0.000 0.371 182 C C 1.535 176.494 174.990 -0.051 0.000 1.308 182 C CA -0.111 58.852 59.018 -0.091 0.000 2.428 182 C CB 1.268 28.946 27.740 -0.102 0.000 2.529 182 C HN 0.333 nan 8.230 nan 0.000 0.657 183 S N 0.893 116.572 115.700 -0.035 0.000 2.582 183 S HA 0.036 4.506 4.470 -0.000 0.000 0.249 183 S C 0.533 175.117 174.600 -0.027 0.000 1.072 183 S CA -0.099 58.085 58.200 -0.027 0.000 1.115 183 S CB -0.606 62.585 63.200 -0.015 0.000 0.790 183 S HN 0.867 nan 8.310 nan 0.000 0.459 184 D N 0.040 120.418 120.400 -0.037 0.000 2.328 184 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 184 D C 0.536 176.811 176.300 -0.041 0.000 1.072 184 D CA -0.107 53.872 54.000 -0.036 0.000 0.850 184 D CB -0.042 40.730 40.800 -0.048 0.000 0.922 184 D HN 0.131 nan 8.370 nan 0.000 0.516 185 S N 1.078 116.750 115.700 -0.048 0.000 2.537 185 S HA -0.018 4.452 4.470 -0.000 0.000 0.286 185 S C 1.050 175.617 174.600 -0.054 0.000 1.299 185 S CA -0.307 57.854 58.200 -0.064 0.000 1.067 185 S CB 0.480 63.639 63.200 -0.068 0.000 0.864 185 S HN 0.349 nan 8.310 nan 0.000 0.494 186 D N 3.423 123.785 120.400 -0.062 0.000 2.349 186 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 186 D C 1.320 177.595 176.300 -0.041 0.000 1.016 186 D CA 0.855 54.831 54.000 -0.039 0.000 0.870 186 D CB -0.326 40.461 40.800 -0.023 0.000 0.917 186 D HN 0.858 nan 8.370 nan 0.000 0.524 187 G N 0.473 109.235 108.800 -0.063 0.000 2.284 187 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.216 187 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.216 187 G C 0.971 175.829 174.900 -0.070 0.000 1.009 187 G CA 0.266 45.332 45.100 -0.056 0.000 0.625 187 G HN 0.376 nan 8.290 nan 0.000 0.501 188 L N 0.678 121.851 121.223 -0.083 0.000 2.349 188 L HA 0.633 4.973 4.340 -0.000 0.000 0.200 188 L C 1.866 178.559 176.870 -0.295 0.000 1.064 188 L CA 0.746 55.538 54.840 -0.079 0.000 0.821 188 L CB -0.107 41.983 42.059 0.052 0.000 1.027 188 L HN 0.395 nan 8.230 nan 0.000 0.476 189 A N 0.965 123.476 122.820 -0.514 0.000 2.409 189 A HA 0.448 4.768 4.320 -0.000 0.000 0.262 189 A C -2.337 174.863 177.584 -0.640 0.000 1.113 189 A CA -1.068 50.293 52.037 -1.127 0.000 0.790 189 A CB -0.354 18.052 19.000 -0.990 0.000 1.046 189 A HN -0.056 nan 8.150 nan 0.000 0.496 190 P HA 0.127 nan 4.420 nan 0.000 0.271 190 P C -1.729 175.468 177.300 -0.172 0.000 1.218 190 P CA -1.132 61.780 63.100 -0.314 0.000 0.780 190 P CB 0.454 31.997 31.700 -0.261 0.000 0.901 191 P HA -0.159 nan 4.420 nan 0.000 0.222 191 P C 0.299 177.622 177.300 0.039 0.000 1.147 191 P CA 1.530 64.614 63.100 -0.027 0.000 0.790 191 P CB 0.133 31.819 31.700 -0.023 0.000 0.780 192 Q N -1.434 118.412 119.800 0.077 0.000 2.246 192 Q HA 0.133 4.472 4.340 -0.000 0.000 0.202 192 Q C 0.465 176.562 176.000 0.163 0.000 0.883 192 Q CA 0.099 55.978 55.803 0.128 0.000 0.952 192 Q CB -0.603 28.225 28.738 0.150 0.000 1.078 192 Q HN 0.475 nan 8.270 nan 0.000 0.493 193 H N 0.810 119.882 119.070 0.003 0.000 2.517 193 H HA 0.124 4.680 4.556 -0.000 0.000 0.317 193 H C 0.489 175.875 175.328 0.097 0.000 1.080 193 H CA -0.329 55.760 56.048 0.068 0.000 1.301 193 H CB 1.764 31.511 29.762 -0.025 0.000 1.425 193 H HN 0.162 nan 8.280 nan 0.000 0.471 194 L N 4.566 125.894 121.223 0.176 0.000 2.068 194 L HA 0.117 4.457 4.340 -0.000 0.000 0.204 194 L C 0.534 177.458 176.870 0.090 0.000 1.076 194 L CA 1.324 56.250 54.840 0.143 0.000 0.753 194 L CB 0.180 42.316 42.059 0.129 0.000 0.910 194 L HN 0.512 nan 8.230 nan 0.000 0.439 195 I N 0.613 121.221 120.570 0.064 0.000 2.428 195 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 195 I C 0.022 176.228 176.117 0.147 0.000 0.985 195 I CA -0.283 60.957 61.300 -0.100 0.000 1.260 195 I CB 1.412 39.318 38.000 -0.156 0.000 1.389 195 I HN 0.126 nan 8.210 nan 0.000 0.484 196 R N 3.546 124.123 120.500 0.128 0.000 2.808 196 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 196 R C -1.613 174.848 176.300 0.268 0.000 0.995 196 R CA -0.902 55.384 56.100 0.309 0.000 0.917 196 R CB 2.710 33.135 30.300 0.207 0.000 1.217 196 R HN 0.281 nan 8.270 nan 0.000 0.471 197 V N 1.726 121.761 119.914 0.203 0.000 2.334 197 V HA 0.186 4.306 4.120 -0.000 0.000 0.281 197 V C -0.067 176.053 176.094 0.043 0.000 1.016 197 V CA -0.551 61.764 62.300 0.026 0.000 0.832 197 V CB 1.273 33.027 31.823 -0.115 0.000 0.999 197 V HN 0.672 nan 8.190 nan 0.000 0.439 198 E N 3.849 124.077 120.200 0.046 0.000 2.338 198 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 198 E C 0.897 177.505 176.600 0.013 0.000 1.029 198 E CA 0.468 56.907 56.400 0.065 0.000 0.872 198 E CB 0.931 30.704 29.700 0.121 0.000 1.015 198 E HN 1.029 nan 8.360 nan 0.000 0.417 199 G N 4.460 113.263 108.800 0.004 0.000 2.370 199 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.293 199 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.293 199 G C -0.345 174.507 174.900 -0.079 0.000 0.992 199 G CA 0.678 45.755 45.100 -0.038 0.000 1.247 199 G HN 0.535 nan 8.290 nan 0.000 0.505 200 N N 0.102 118.766 118.700 -0.060 0.000 2.932 200 N HA 0.141 4.881 4.740 -0.000 0.000 0.242 200 N C 1.401 176.879 175.510 -0.053 0.000 1.351 200 N CA -0.467 52.535 53.050 -0.080 0.000 0.785 200 N CB 0.506 38.925 38.487 -0.113 0.000 1.501 200 N HN 0.110 nan 8.380 nan 0.000 0.584 201 L N 1.665 122.861 121.223 -0.045 0.000 2.013 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 201 L C 1.843 178.694 176.870 -0.032 0.000 1.073 201 L CA 1.215 56.038 54.840 -0.029 0.000 0.753 201 L CB -0.192 41.848 42.059 -0.031 0.000 0.890 201 L HN 0.293 nan 8.230 nan 0.000 0.432 202 R N 0.169 120.640 120.500 -0.049 0.000 2.366 202 R HA 0.055 4.395 4.340 -0.000 0.000 0.201 202 R C 0.448 176.710 176.300 -0.064 0.000 1.057 202 R CA -0.223 55.846 56.100 -0.051 0.000 1.086 202 R CB -0.428 29.837 30.300 -0.058 0.000 0.914 202 R HN 0.168 nan 8.270 nan 0.000 0.476 203 V N 1.243 121.115 119.914 -0.070 0.000 3.096 203 V HA 0.007 4.127 4.120 -0.000 0.000 0.306 203 V C -0.012 176.008 176.094 -0.123 0.000 1.088 203 V CA 0.185 62.409 62.300 -0.126 0.000 1.129 203 V CB 1.341 33.088 31.823 -0.128 0.000 1.014 203 V HN 0.305 nan 8.190 nan 0.000 0.486 204 E N 3.824 123.884 120.200 -0.234 0.000 2.287 204 E HA 0.352 4.702 4.350 -0.000 0.000 0.274 204 E C -2.023 174.417 176.600 -0.267 0.000 0.896 204 E CA -0.619 55.693 56.400 -0.146 0.000 0.788 204 E CB 1.347 31.000 29.700 -0.078 0.000 1.244 204 E HN 0.702 nan 8.360 nan 0.000 0.408 205 Y N 2.566 122.820 120.300 -0.077 0.000 2.376 205 Y HA 0.549 5.099 4.550 -0.000 0.000 0.325 205 Y C -0.081 175.801 175.900 -0.030 0.000 1.199 205 Y CA -0.731 57.301 58.100 -0.113 0.000 1.206 205 Y CB 1.484 39.712 38.460 -0.387 0.000 1.229 205 Y HN 0.482 nan 8.280 nan 0.000 0.480 206 L N 2.245 123.609 121.223 0.235 0.000 2.455 206 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 206 L C -1.465 175.551 176.870 0.242 0.000 0.968 206 L CA -0.406 54.545 54.840 0.185 0.000 0.827 206 L CB 2.132 44.259 42.059 0.114 0.000 1.317 206 L HN 0.580 nan 8.230 nan 0.000 0.407 207 D N 3.396 123.901 120.400 0.176 0.000 2.590 207 D HA 0.106 4.746 4.640 -0.000 0.000 0.280 207 D C -0.814 175.581 176.300 0.159 0.000 1.197 207 D CA -0.140 53.971 54.000 0.184 0.000 0.967 207 D CB 0.610 41.495 40.800 0.142 0.000 0.987 207 D HN 0.625 nan 8.370 nan 0.000 0.508 208 D N 1.592 122.071 120.400 0.131 0.000 2.772 208 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 208 D C 1.456 177.758 176.300 0.002 0.000 1.114 208 D CA 0.508 54.534 54.000 0.044 0.000 0.832 208 D CB 0.787 41.593 40.800 0.010 0.000 1.154 208 D HN 0.436 nan 8.370 nan 0.000 0.514 209 R N 2.841 123.320 120.500 -0.034 0.000 2.275 209 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 209 R C 0.985 177.118 176.300 -0.278 0.000 0.989 209 R CA 0.531 56.597 56.100 -0.057 0.000 1.016 209 R CB 0.002 30.303 30.300 0.002 0.000 0.918 209 R HN 0.370 nan 8.270 nan 0.000 0.473 210 N N 0.280 118.779 118.700 -0.334 0.000 2.407 210 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 210 N C 0.778 175.904 175.510 -0.640 0.000 1.079 210 N CA 1.032 53.828 53.050 -0.423 0.000 0.882 210 N CB 0.724 39.084 38.487 -0.212 0.000 1.106 210 N HN 0.308 nan 8.380 nan 0.000 0.461 211 T N -2.785 111.454 114.554 -0.526 0.000 2.985 211 T HA 0.172 4.522 4.350 -0.000 0.000 0.254 211 T C 0.309 174.855 174.700 -0.256 0.000 1.021 211 T CA -0.221 61.654 62.100 -0.375 0.000 0.957 211 T CB -0.071 68.716 68.868 -0.135 0.000 1.047 211 T HN 0.109 nan 8.240 nan 0.000 0.511 212 F N -0.167 119.801 119.950 0.030 0.000 2.953 212 F HA -0.128 4.399 4.527 -0.000 0.000 0.292 212 F C 0.445 176.251 175.800 0.009 0.000 0.747 212 F CA -0.400 57.621 58.000 0.036 0.000 1.222 212 F CB -2.339 36.666 39.000 0.010 0.000 1.457 212 F HN 0.187 nan 8.300 nan 0.000 0.383 213 R N 0.552 121.125 120.500 0.121 0.000 2.308 213 R HA 0.441 4.781 4.340 -0.000 0.000 0.305 213 R C 0.047 176.443 176.300 0.159 0.000 1.053 213 R CA -0.160 55.973 56.100 0.055 0.000 0.957 213 R CB 0.428 30.739 30.300 0.018 0.000 1.022 213 R HN 0.325 nan 8.270 nan 0.000 0.461 214 H N 0.700 119.733 119.070 -0.061 0.000 2.525 214 H HA 0.452 5.008 4.556 -0.000 0.000 0.339 214 H C -0.207 175.105 175.328 -0.027 0.000 1.109 214 H CA -0.429 55.530 56.048 -0.149 0.000 1.352 214 H CB 1.317 30.788 29.762 -0.485 0.000 1.461 214 H HN 0.696 nan 8.280 nan 0.000 0.533 215 S N 1.625 117.478 115.700 0.255 0.000 2.543 215 S HA 0.363 4.833 4.470 -0.000 0.000 0.274 215 S C -1.335 173.388 174.600 0.206 0.000 1.149 215 S CA -0.968 57.346 58.200 0.191 0.000 0.866 215 S CB 1.660 64.922 63.200 0.103 0.000 1.111 215 S HN 0.411 nan 8.310 nan 0.000 0.457 216 V N 1.852 121.819 119.914 0.088 0.000 2.628 216 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 216 V C -1.189 174.852 176.094 -0.090 0.000 1.045 216 V CA -0.460 61.756 62.300 -0.141 0.000 0.905 216 V CB 1.619 33.302 31.823 -0.233 0.000 0.997 216 V HN 1.006 nan 8.190 nan 0.000 0.436 217 V N 6.164 125.977 119.914 -0.169 0.000 2.876 217 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 217 V C -0.493 175.531 176.094 -0.117 0.000 1.085 217 V CA -0.341 61.907 62.300 -0.086 0.000 0.945 217 V CB 2.050 33.839 31.823 -0.056 0.000 1.017 217 V HN 1.030 nan 8.190 nan 0.000 0.428 218 V N 1.594 121.465 119.914 -0.071 0.000 3.049 218 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 218 V C -3.064 173.000 176.094 -0.050 0.000 1.148 218 V CA -2.880 59.370 62.300 -0.084 0.000 0.990 218 V CB 2.134 33.889 31.823 -0.113 0.000 1.039 218 V HN 0.667 nan 8.190 nan 0.000 0.430 219 P HA 0.215 nan 4.420 nan 0.000 0.271 219 P C -1.239 176.041 177.300 -0.034 0.000 1.216 219 P CA 0.246 63.324 63.100 -0.036 0.000 0.771 219 P CB 0.034 31.701 31.700 -0.055 0.000 0.864 220 Y N 3.255 123.493 120.300 -0.103 0.000 2.346 220 Y HA 0.200 4.749 4.550 -0.000 0.000 0.330 220 Y C 0.217 176.055 175.900 -0.103 0.000 1.178 220 Y CA 0.363 58.396 58.100 -0.111 0.000 1.331 220 Y CB 0.678 39.054 38.460 -0.140 0.000 1.253 220 Y HN 0.403 nan 8.280 nan 0.000 0.529 221 E N 7.438 127.049 120.200 -0.981 0.000 2.293 221 E HA 0.322 4.671 4.350 -0.000 0.000 0.270 221 E C -2.711 173.364 176.600 -0.876 0.000 0.879 221 E CA -2.466 53.535 56.400 -0.667 0.000 0.756 221 E CB 1.870 31.339 29.700 -0.386 0.000 1.208 221 E HN 0.445 nan 8.360 nan 0.000 0.428 222 P HA 0.141 nan 4.420 nan 0.000 0.272 222 P C -2.545 174.612 177.300 -0.239 0.000 1.223 222 P CA -1.404 61.539 63.100 -0.261 0.000 0.784 222 P CB -0.245 31.401 31.700 -0.090 0.000 0.923 223 P HA 0.041 nan 4.420 nan 0.000 0.262 223 P C -0.416 176.795 177.300 -0.147 0.000 1.182 223 P CA 0.659 63.649 63.100 -0.185 0.000 0.761 223 P CB 0.068 31.665 31.700 -0.172 0.000 0.795 224 E N 1.436 121.545 120.200 -0.150 0.000 2.384 224 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 224 E C -0.042 176.502 176.600 -0.093 0.000 1.012 224 E CA -0.500 55.831 56.400 -0.116 0.000 0.901 224 E CB 0.020 29.652 29.700 -0.113 0.000 0.967 224 E HN 0.251 nan 8.360 nan 0.000 0.435 225 V N 1.547 121.418 119.914 -0.071 0.000 2.625 225 V HA 0.252 4.372 4.120 -0.000 0.000 0.305 225 V C 1.378 177.441 176.094 -0.051 0.000 1.055 225 V CA 0.837 63.104 62.300 -0.054 0.000 1.209 225 V CB -0.383 31.416 31.823 -0.041 0.000 0.877 225 V HN 0.928 nan 8.190 nan 0.000 0.489 226 G N 2.346 111.119 108.800 -0.046 0.000 2.307 226 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 226 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 226 G C 0.355 175.227 174.900 -0.047 0.000 1.005 226 G CA 0.219 45.297 45.100 -0.037 0.000 0.634 226 G HN 1.334 nan 8.290 nan 0.000 0.496 227 S N 0.055 115.708 115.700 -0.079 0.000 2.568 227 S HA 0.590 5.060 4.470 -0.000 0.000 0.302 227 S C 0.039 174.540 174.600 -0.165 0.000 1.082 227 S CA 0.191 58.320 58.200 -0.119 0.000 1.009 227 S CB 1.496 64.608 63.200 -0.146 0.000 1.069 227 S HN 0.199 nan 8.310 nan 0.000 0.500 228 D N 0.720 120.971 120.400 -0.247 0.000 2.398 228 D HA 0.227 4.867 4.640 -0.000 0.000 0.210 228 D C 0.127 176.069 176.300 -0.598 0.000 1.094 228 D CA 0.061 53.887 54.000 -0.289 0.000 0.839 228 D CB 0.100 40.823 40.800 -0.129 0.000 0.963 228 D HN 0.533 nan 8.370 nan 0.000 0.506 229 C N -1.663 117.196 119.300 -0.736 0.000 3.090 229 C HA 0.768 5.228 4.460 -0.000 0.000 0.305 229 C C -0.260 174.433 174.990 -0.494 0.000 1.292 229 C CA -0.894 57.590 59.018 -0.891 0.000 1.482 229 C CB 1.401 28.022 27.740 -1.866 0.000 1.897 229 C HN 0.022 nan 8.230 nan 0.000 0.469 230 T N 2.554 116.890 114.554 -0.364 0.000 2.744 230 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 230 T C 0.133 174.719 174.700 -0.191 0.000 0.957 230 T CA 0.127 62.074 62.100 -0.255 0.000 1.002 230 T CB 0.911 69.630 68.868 -0.249 0.000 0.919 230 T HN 0.861 nan 8.240 nan 0.000 0.468 231 T N 4.161 118.615 114.554 -0.166 0.000 2.867 231 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 231 T C 0.043 174.691 174.700 -0.088 0.000 1.000 231 T CA -0.526 61.521 62.100 -0.089 0.000 1.042 231 T CB 0.609 69.456 68.868 -0.034 0.000 0.973 231 T HN 0.434 nan 8.240 nan 0.000 0.465 232 I N 2.033 122.580 120.570 -0.038 0.000 2.545 232 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 232 I C -0.083 176.020 176.117 -0.023 0.000 1.040 232 I CA -0.857 60.355 61.300 -0.146 0.000 1.068 232 I CB 1.864 39.688 38.000 -0.293 0.000 1.251 232 I HN 0.614 nan 8.210 nan 0.000 0.424 233 H N 5.778 124.694 119.070 -0.257 0.000 2.640 233 H HA 0.315 4.871 4.556 -0.000 0.000 0.297 233 H C -1.241 173.983 175.328 -0.173 0.000 1.073 233 H CA -0.533 55.433 56.048 -0.136 0.000 1.305 233 H CB 0.884 30.606 29.762 -0.067 0.000 1.404 233 H HN 0.372 nan 8.280 nan 0.000 0.459 234 Y N 1.794 122.181 120.300 0.145 0.000 2.453 234 Y HA 0.210 4.760 4.550 -0.000 0.000 0.326 234 Y C 0.426 176.341 175.900 0.025 0.000 1.186 234 Y CA -0.811 57.328 58.100 0.064 0.000 1.200 234 Y CB 1.246 39.754 38.460 0.080 0.000 1.247 234 Y HN 0.613 nan 8.280 nan 0.000 0.482 235 N N 1.123 119.892 118.700 0.115 0.000 2.295 235 N HA 0.254 4.993 4.740 -0.000 0.000 0.293 235 N C -1.952 173.469 175.510 -0.148 0.000 1.040 235 N CA -0.776 52.305 53.050 0.052 0.000 0.840 235 N CB 1.466 40.000 38.487 0.077 0.000 1.468 235 N HN 0.476 nan 8.380 nan 0.000 0.478 236 Y N 1.589 121.965 120.300 0.128 0.000 2.334 236 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 236 Y C 0.748 176.684 175.900 0.059 0.000 0.960 236 Y CA -0.709 57.450 58.100 0.098 0.000 1.164 236 Y CB 1.222 39.735 38.460 0.089 0.000 1.155 236 Y HN 0.317 nan 8.280 nan 0.000 0.478 237 M N 3.249 122.927 119.600 0.130 0.000 3.029 237 M HA 0.264 4.744 4.480 -0.000 0.000 0.267 237 M C -0.799 175.508 176.300 0.011 0.000 1.270 237 M CA 0.044 55.361 55.300 0.029 0.000 1.101 237 M CB -0.524 32.075 32.600 -0.003 0.000 1.266 237 M HN 0.589 nan 8.290 nan 0.000 0.503 238 C N 1.342 120.711 119.300 0.116 0.000 3.178 238 C HA 0.329 4.789 4.460 -0.000 0.000 0.428 238 C C -0.508 174.614 174.990 0.220 0.000 0.967 238 C CA -1.128 58.029 59.018 0.231 0.000 1.205 238 C CB 1.132 29.032 27.740 0.265 0.000 1.584 238 C HN 0.586 nan 8.230 nan 0.000 0.591 239 N N 1.788 120.642 118.700 0.258 0.000 2.415 239 N HA 0.073 4.813 4.740 -0.000 0.000 0.248 239 N C 1.189 176.774 175.510 0.126 0.000 1.271 239 N CA 0.598 53.750 53.050 0.170 0.000 0.913 239 N CB 1.007 39.598 38.487 0.172 0.000 1.129 239 N HN 0.875 nan 8.380 nan 0.000 0.444 240 S N -1.353 114.394 115.700 0.079 0.000 2.562 240 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 240 S C 1.497 176.128 174.600 0.052 0.000 0.975 240 S CA 0.584 58.820 58.200 0.060 0.000 0.918 240 S CB -0.249 62.964 63.200 0.023 0.000 0.772 240 S HN 0.585 nan 8.310 nan 0.000 0.531 241 S N -0.109 115.623 115.700 0.054 0.000 2.528 241 S HA 0.068 4.538 4.470 -0.000 0.000 0.219 241 S C 1.511 176.123 174.600 0.021 0.000 0.985 241 S CA 0.252 58.471 58.200 0.032 0.000 0.914 241 S CB -1.108 62.111 63.200 0.031 0.000 0.776 241 S HN 0.600 nan 8.310 nan 0.000 0.526 242 C N 1.173 120.498 119.300 0.041 0.000 2.485 242 C HA 0.349 4.809 4.460 -0.000 0.000 0.283 242 C C 1.601 176.597 174.990 0.010 0.000 1.478 242 C CA 0.386 59.414 59.018 0.018 0.000 1.741 242 C CB -1.662 26.109 27.740 0.052 0.000 1.675 242 C HN 0.645 nan 8.230 nan 0.000 0.573 243 M N -1.305 118.299 119.600 0.008 0.000 2.449 243 M HA 0.231 4.711 4.480 -0.000 0.000 0.410 243 M C 1.075 177.341 176.300 -0.056 0.000 1.079 243 M CA 0.480 55.766 55.300 -0.023 0.000 0.922 243 M CB 1.095 33.694 32.600 -0.002 0.000 1.676 243 M HN 0.284 nan 8.290 nan 0.000 0.572 244 G N -1.342 107.436 108.800 -0.037 0.000 3.942 244 G HA2 0.208 4.168 3.960 -0.000 0.000 0.219 244 G HA3 0.208 4.168 3.960 -0.000 0.000 0.219 244 G C 0.759 175.645 174.900 -0.024 0.000 0.869 244 G CA 0.079 45.151 45.100 -0.046 0.000 0.851 244 G HN 0.478 nan 8.290 nan 0.000 0.560 245 G N 1.399 110.194 108.800 -0.008 0.000 4.982 245 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.351 245 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.351 245 G C 1.217 176.119 174.900 0.004 0.000 1.462 245 G CA 1.220 46.320 45.100 0.001 0.000 1.248 245 G HN 0.723 nan 8.290 nan 0.000 0.842 246 M N 2.793 122.392 119.600 -0.002 0.000 3.520 246 M HA 0.141 4.621 4.480 -0.000 0.000 0.188 246 M C 1.114 177.417 176.300 0.005 0.000 1.400 246 M CA 0.345 55.646 55.300 0.003 0.000 1.553 246 M CB -1.974 30.626 32.600 -0.000 0.000 1.333 246 M HN 0.638 nan 8.290 nan 0.000 0.452 247 N N 0.930 119.635 118.700 0.007 0.000 2.725 247 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 247 N C 0.699 176.213 175.510 0.007 0.000 1.031 247 N CA -0.081 52.974 53.050 0.010 0.000 0.720 247 N CB 0.035 38.531 38.487 0.014 0.000 0.930 247 N HN 0.404 nan 8.380 nan 0.000 0.543 248 R N 0.377 120.871 120.500 -0.011 0.000 2.062 248 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 248 R C 0.450 176.723 176.300 -0.045 0.000 1.125 248 R CA 1.198 57.280 56.100 -0.029 0.000 0.966 248 R CB -0.074 30.184 30.300 -0.071 0.000 0.861 248 R HN 0.247 nan 8.270 nan 0.000 0.433 249 R N 1.761 122.219 120.500 -0.069 0.000 2.423 249 R HA 0.318 4.658 4.340 -0.000 0.000 0.293 249 R C -2.338 174.026 176.300 0.106 0.000 1.196 249 R CA -2.247 53.802 56.100 -0.084 0.000 1.262 249 R CB 0.871 30.995 30.300 -0.293 0.000 1.116 249 R HN 0.147 nan 8.270 nan 0.000 0.566 250 P HA 0.218 nan 4.420 nan 0.000 0.276 250 P C -0.274 177.131 177.300 0.174 0.000 1.235 250 P CA -0.394 62.772 63.100 0.110 0.000 0.772 250 P CB 1.041 32.777 31.700 0.061 0.000 0.871 251 I N 3.816 124.426 120.570 0.067 0.000 2.488 251 I HA 0.334 4.504 4.170 -0.000 0.000 0.299 251 I C 0.257 176.323 176.117 -0.085 0.000 0.984 251 I CA -0.653 60.633 61.300 -0.023 0.000 1.250 251 I CB 1.198 39.160 38.000 -0.065 0.000 1.389 251 I HN 0.223 nan 8.210 nan 0.000 0.488 252 L N 4.877 126.027 121.223 -0.122 0.000 2.406 252 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 252 L C -0.495 176.239 176.870 -0.227 0.000 0.980 252 L CA 0.084 54.833 54.840 -0.151 0.000 0.831 252 L CB 1.759 43.764 42.059 -0.090 0.000 1.253 252 L HN 0.583 nan 8.230 nan 0.000 0.406 253 T N 6.144 120.458 114.554 -0.401 0.000 2.806 253 T HA 0.567 4.916 4.350 -0.000 0.000 0.290 253 T C -0.197 174.215 174.700 -0.480 0.000 0.966 253 T CA -0.128 61.672 62.100 -0.501 0.000 1.060 253 T CB 0.557 68.923 68.868 -0.836 0.000 0.927 253 T HN 0.314 nan 8.240 nan 0.000 0.485 254 I N 4.850 125.274 120.570 -0.244 0.000 2.382 254 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 254 I C -0.438 175.674 176.117 -0.008 0.000 1.007 254 I CA -0.831 60.411 61.300 -0.096 0.000 1.142 254 I CB 1.354 39.330 38.000 -0.040 0.000 1.289 254 I HN 0.454 nan 8.210 nan 0.000 0.453 255 I N 5.706 126.342 120.570 0.111 0.000 2.297 255 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 255 I C 0.513 176.798 176.117 0.279 0.000 1.033 255 I CA -0.098 61.347 61.300 0.241 0.000 1.253 255 I CB 0.926 39.180 38.000 0.423 0.000 1.396 255 I HN 0.425 nan 8.210 nan 0.000 0.476 256 T N 7.323 121.968 114.554 0.153 0.000 2.794 256 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 256 T C -0.210 174.449 174.700 -0.069 0.000 0.987 256 T CA -0.401 61.744 62.100 0.075 0.000 0.993 256 T CB 1.628 70.522 68.868 0.043 0.000 0.939 256 T HN 0.279 nan 8.240 nan 0.000 0.449 257 L N 5.496 126.572 121.223 -0.245 0.000 2.272 257 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 257 L C 0.177 176.903 176.870 -0.241 0.000 1.045 257 L CA -0.220 54.355 54.840 -0.443 0.000 0.842 257 L CB -0.122 41.344 42.059 -0.988 0.000 1.224 257 L HN 0.701 nan 8.230 nan 0.000 0.430 258 E N 1.630 121.731 120.200 -0.166 0.000 2.281 258 E HA 0.522 4.872 4.350 -0.000 0.000 0.262 258 E C -0.989 175.542 176.600 -0.114 0.000 0.933 258 E CA -0.969 55.370 56.400 -0.103 0.000 0.809 258 E CB 1.395 31.061 29.700 -0.055 0.000 1.242 258 E HN 0.549 nan 8.360 nan 0.000 0.418 259 D N 0.725 121.078 120.400 -0.078 0.000 2.348 259 D HA -0.028 4.612 4.640 -0.000 0.000 0.272 259 D C 1.129 177.399 176.300 -0.051 0.000 1.237 259 D CA 0.190 54.147 54.000 -0.072 0.000 1.042 259 D CB -0.007 40.769 40.800 -0.040 0.000 1.117 259 D HN 0.422 nan 8.370 nan 0.000 0.548 260 S N -1.150 114.527 115.700 -0.038 0.000 2.371 260 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 260 S C 1.982 176.569 174.600 -0.022 0.000 1.029 260 S CA 0.963 59.146 58.200 -0.028 0.000 0.978 260 S CB -0.826 62.361 63.200 -0.021 0.000 0.833 260 S HN 0.389 nan 8.310 nan 0.000 0.466 261 S N 0.895 116.584 115.700 -0.018 0.000 2.406 261 S HA 0.354 4.824 4.470 -0.000 0.000 0.228 261 S C 1.405 175.996 174.600 -0.016 0.000 1.020 261 S CA 0.828 59.020 58.200 -0.014 0.000 0.965 261 S CB -0.266 62.928 63.200 -0.010 0.000 0.798 261 S HN 1.137 nan 8.310 nan 0.000 0.488 262 G N 1.773 110.562 108.800 -0.019 0.000 2.189 262 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.113 262 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.113 262 G C -0.580 174.309 174.900 -0.017 0.000 1.038 262 G CA -0.772 44.316 45.100 -0.020 0.000 0.704 262 G HN 0.353 nan 8.290 nan 0.000 0.490 263 N N 0.236 118.928 118.700 -0.015 0.000 2.473 263 N HA 0.468 5.208 4.740 -0.000 0.000 0.291 263 N C -0.010 175.500 175.510 0.000 0.000 1.083 263 N CA -0.613 52.433 53.050 -0.006 0.000 0.951 263 N CB 2.250 40.739 38.487 0.003 0.000 1.164 263 N HN 0.230 nan 8.380 nan 0.000 0.480 264 L N 2.270 123.497 121.223 0.006 0.000 2.499 264 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 264 L C 0.722 177.656 176.870 0.105 0.000 1.195 264 L CA 0.692 55.552 54.840 0.033 0.000 0.882 264 L CB 0.129 42.189 42.059 0.002 0.000 1.133 264 L HN 0.571 nan 8.230 nan 0.000 0.483 265 L N 4.170 125.461 121.223 0.114 0.000 2.717 265 L HA 0.510 4.850 4.340 -0.000 0.000 0.239 265 L C 0.757 177.769 176.870 0.236 0.000 1.086 265 L CA 0.278 55.222 54.840 0.173 0.000 0.897 265 L CB 0.285 42.351 42.059 0.011 0.000 1.214 265 L HN 0.793 nan 8.230 nan 0.000 0.508 266 G N 0.396 109.332 108.800 0.227 0.000 2.411 266 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 266 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 266 G C -1.945 173.166 174.900 0.352 0.000 1.542 266 G CA -0.565 44.719 45.100 0.307 0.000 0.814 266 G HN -0.053 nan 8.290 nan 0.000 0.557 267 R N 0.330 121.131 120.500 0.500 0.000 2.629 267 R HA 0.589 4.929 4.340 -0.000 0.000 0.266 267 R C -1.844 174.678 176.300 0.370 0.000 1.051 267 R CA -0.805 55.550 56.100 0.424 0.000 0.895 267 R CB 1.774 32.243 30.300 0.282 0.000 1.246 267 R HN 0.582 nan 8.270 nan 0.000 0.459 268 N N 0.299 119.193 118.700 0.323 0.000 2.494 268 N HA 0.408 5.148 4.740 -0.000 0.000 0.270 268 N C -1.992 173.644 175.510 0.211 0.000 1.285 268 N CA -0.476 52.701 53.050 0.211 0.000 0.812 268 N CB 2.483 41.024 38.487 0.090 0.000 1.557 268 N HN 0.685 nan 8.380 nan 0.000 0.487 269 S N -0.066 115.756 115.700 0.204 0.000 2.536 269 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 269 S C -1.209 173.533 174.600 0.237 0.000 1.134 269 S CA -0.885 57.390 58.200 0.125 0.000 0.897 269 S CB 0.907 64.128 63.200 0.035 0.000 1.094 269 S HN 0.417 nan 8.310 nan 0.000 0.473 270 F N -0.512 119.525 119.950 0.145 0.000 2.576 270 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 270 F C -0.181 175.641 175.800 0.037 0.000 1.078 270 F CA -1.136 56.945 58.000 0.136 0.000 0.921 270 F CB 1.019 40.159 39.000 0.234 0.000 1.232 270 F HN 0.746 nan 8.300 nan 0.000 0.459 271 E N 1.191 121.469 120.200 0.131 0.000 2.373 271 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 271 E C -1.492 175.082 176.600 -0.043 0.000 1.073 271 E CA -0.639 55.743 56.400 -0.029 0.000 0.894 271 E CB 1.439 31.101 29.700 -0.063 0.000 1.008 271 E HN 0.625 nan 8.360 nan 0.000 0.420 272 V N 4.047 123.862 119.914 -0.166 0.000 2.686 272 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 272 V C -0.547 175.359 176.094 -0.313 0.000 1.065 272 V CA -0.792 61.350 62.300 -0.263 0.000 0.894 272 V CB 1.790 33.372 31.823 -0.403 0.000 1.004 272 V HN 0.658 nan 8.190 nan 0.000 0.424 273 R N 3.365 123.639 120.500 -0.377 0.000 2.451 273 R HA 0.663 5.003 4.340 -0.000 0.000 0.307 273 R C -1.789 174.409 176.300 -0.170 0.000 0.965 273 R CA -0.398 55.536 56.100 -0.277 0.000 0.865 273 R CB 1.929 32.009 30.300 -0.366 0.000 1.174 273 R HN 0.559 nan 8.270 nan 0.000 0.455 274 V N 5.614 125.472 119.914 -0.093 0.000 2.334 274 V HA 0.273 4.392 4.120 -0.000 0.000 0.267 274 V C 0.661 176.783 176.094 0.048 0.000 1.040 274 V CA -0.539 61.757 62.300 -0.008 0.000 0.866 274 V CB -0.048 31.795 31.823 0.033 0.000 1.019 274 V HN 0.908 nan 8.190 nan 0.000 0.468 275 C N 2.725 122.069 119.300 0.074 0.000 3.292 275 C HA 0.965 5.425 4.460 -0.000 0.000 0.369 275 C C 1.467 176.508 174.990 0.086 0.000 2.360 275 C CA 0.060 59.129 59.018 0.086 0.000 1.526 275 C CB 1.372 29.176 27.740 0.107 0.000 2.784 275 C HN 0.715 nan 8.230 nan 0.000 0.490 276 A N -1.421 121.444 122.820 0.076 0.000 2.140 276 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 276 A C 0.752 178.370 177.584 0.058 0.000 1.181 276 A CA 0.495 52.571 52.037 0.065 0.000 0.824 276 A CB -0.322 18.712 19.000 0.056 0.000 0.879 276 A HN 0.898 nan 8.150 nan 0.000 0.480 277 C N 0.351 119.686 119.300 0.059 0.000 3.335 277 C HA 0.375 4.835 4.460 -0.000 0.000 0.217 277 C C -1.746 173.270 174.990 0.043 0.000 1.330 277 C CA -0.887 58.155 59.018 0.041 0.000 1.470 277 C CB 0.292 28.045 27.740 0.022 0.000 1.806 277 C HN 0.346 nan 8.230 nan 0.000 0.468 278 P HA -0.141 nan 4.420 nan 0.000 0.215 278 P C 1.764 179.011 177.300 -0.089 0.000 1.157 278 P CA 2.051 65.203 63.100 0.087 0.000 0.874 278 P CB 0.224 31.999 31.700 0.125 0.000 0.790 279 G N 0.073 108.832 108.800 -0.069 0.000 2.511 279 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 279 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 279 G C 1.700 176.502 174.900 -0.164 0.000 1.218 279 G CA 1.255 46.285 45.100 -0.117 0.000 0.788 279 G HN 0.228 nan 8.290 nan 0.000 0.560 280 R N 0.662 121.101 120.500 -0.101 0.000 2.094 280 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 280 R C 2.195 178.415 176.300 -0.133 0.000 1.137 280 R CA 2.293 58.338 56.100 -0.092 0.000 0.943 280 R CB -0.678 29.596 30.300 -0.043 0.000 0.850 280 R HN 0.337 nan 8.270 nan 0.000 0.433 281 D N -0.629 119.699 120.400 -0.121 0.000 2.149 281 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 281 D C 2.028 178.092 176.300 -0.394 0.000 0.990 281 D CA 1.452 55.392 54.000 -0.099 0.000 0.839 281 D CB -0.069 40.802 40.800 0.118 0.000 0.948 281 D HN 0.276 nan 8.370 nan 0.000 0.460 282 R N 0.623 120.587 120.500 -0.895 0.000 2.062 282 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 282 R C 2.253 178.246 176.300 -0.510 0.000 1.128 282 R CA 0.924 56.243 56.100 -1.300 0.000 0.960 282 R CB -0.015 29.530 30.300 -1.260 0.000 0.855 282 R HN 0.045 nan 8.270 nan 0.000 0.432 283 R N 0.273 120.571 120.500 -0.337 0.000 2.122 283 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 283 R C 2.308 178.529 176.300 -0.132 0.000 1.129 283 R CA 2.793 58.780 56.100 -0.187 0.000 0.925 283 R CB -0.725 29.494 30.300 -0.135 0.000 0.850 283 R HN 0.465 nan 8.270 nan 0.000 0.431 284 T N -1.817 112.672 114.554 -0.109 0.000 2.881 284 T HA -0.084 4.265 4.350 -0.000 0.000 0.270 284 T C 1.604 176.279 174.700 -0.041 0.000 1.068 284 T CA 1.461 63.525 62.100 -0.060 0.000 1.131 284 T CB -0.218 68.627 68.868 -0.038 0.000 0.871 284 T HN 0.432 nan 8.240 nan 0.000 0.479 285 E N 0.863 121.036 120.200 -0.045 0.000 2.152 285 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 285 E C 2.347 178.950 176.600 0.006 0.000 0.983 285 E CA 1.007 57.420 56.400 0.020 0.000 0.818 285 E CB 0.009 29.790 29.700 0.136 0.000 0.758 285 E HN 0.730 nan 8.360 nan 0.000 0.467 286 E N 0.716 120.892 120.200 -0.041 0.000 2.076 286 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 286 E C 1.920 178.501 176.600 -0.032 0.000 0.979 286 E CA 0.370 56.747 56.400 -0.039 0.000 0.807 286 E CB 0.025 29.683 29.700 -0.071 0.000 0.761 286 E HN 0.191 nan 8.360 nan 0.000 0.454 287 E N 1.089 121.265 120.200 -0.040 0.000 2.219 287 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 287 E C 0.915 177.503 176.600 -0.019 0.000 0.998 287 E CA 0.762 57.143 56.400 -0.031 0.000 0.818 287 E CB 0.111 29.791 29.700 -0.034 0.000 0.741 287 E HN 0.103 nan 8.360 nan 0.000 0.477 288 N N 0.748 119.440 118.700 -0.013 0.000 2.362 288 N HA 0.086 4.826 4.740 -0.000 0.000 0.211 288 N C -0.096 175.412 175.510 -0.004 0.000 1.170 288 N CA 0.222 53.269 53.050 -0.006 0.000 0.828 288 N CB -0.064 38.424 38.487 0.002 0.000 1.034 288 N HN 0.124 nan 8.380 nan 0.000 0.475 289 L N 0.000 121.218 121.223 -0.008 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 289 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502