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_U 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 0.000 174.531 174.600 -0.115 0.000 1.055 91 S CA 0.000 58.148 58.200 -0.088 0.000 1.107 91 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 92 P HA 0.559 nan 4.420 nan 0.000 0.285 92 P C -0.223 176.957 177.300 -0.200 0.000 1.259 92 P CA -0.607 62.340 63.100 -0.256 0.000 0.794 92 P CB 0.944 32.354 31.700 -0.484 0.000 0.940 93 L N 1.459 122.631 121.223 -0.086 0.000 2.456 93 L HA 0.311 4.651 4.340 -0.000 0.000 0.257 93 L C 1.169 178.101 176.870 0.103 0.000 1.162 93 L CA -0.481 54.366 54.840 0.012 0.000 0.808 93 L CB 0.727 42.804 42.059 0.031 0.000 1.136 93 L HN 0.583 nan 8.230 nan 0.000 0.466 94 S N -1.327 114.475 115.700 0.171 0.000 2.638 94 S HA 0.343 4.813 4.470 -0.000 0.000 0.298 94 S C 0.586 175.273 174.600 0.145 0.000 1.111 94 S CA -0.200 58.158 58.200 0.263 0.000 1.027 94 S CB 1.795 65.149 63.200 0.256 0.000 1.064 94 S HN 0.670 nan 8.310 nan 0.000 0.525 95 S N 0.743 116.516 115.700 0.121 0.000 2.421 95 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 95 S C 1.065 175.691 174.600 0.043 0.000 1.035 95 S CA 0.327 58.568 58.200 0.068 0.000 0.953 95 S CB -0.883 62.348 63.200 0.052 0.000 0.810 95 S HN 1.115 nan 8.310 nan 0.000 0.497 96 S N 0.780 116.501 115.700 0.034 0.000 2.601 96 S HA 0.619 5.088 4.470 -0.000 0.000 0.271 96 S C -0.534 174.083 174.600 0.028 0.000 1.305 96 S CA -0.652 57.559 58.200 0.019 0.000 1.022 96 S CB 1.329 64.529 63.200 0.000 0.000 0.940 96 S HN 0.292 nan 8.310 nan 0.000 0.525 97 V N 3.960 123.887 119.914 0.021 0.000 2.568 97 V HA 0.355 4.475 4.120 -0.000 0.000 0.276 97 V C -2.140 173.964 176.094 0.016 0.000 1.002 97 V CA -1.280 61.034 62.300 0.023 0.000 0.879 97 V CB 1.110 32.949 31.823 0.027 0.000 1.040 97 V HN 1.019 nan 8.190 nan 0.000 0.457 98 P HA 0.104 nan 4.420 nan 0.000 0.266 98 P C 0.073 177.384 177.300 0.017 0.000 1.186 98 P CA 0.299 63.406 63.100 0.013 0.000 0.767 98 P CB 0.740 32.448 31.700 0.013 0.000 0.820 99 S N 0.974 116.685 115.700 0.018 0.000 2.586 99 S HA 0.196 4.666 4.470 -0.000 0.000 0.274 99 S C 0.662 175.287 174.600 0.042 0.000 1.281 99 S CA -0.660 57.555 58.200 0.025 0.000 1.035 99 S CB 1.179 64.388 63.200 0.016 0.000 0.962 99 S HN 0.625 nan 8.310 nan 0.000 0.512 100 Q N 0.295 120.125 119.800 0.050 0.000 2.175 100 Q HA 0.242 4.582 4.340 -0.000 0.000 0.225 100 Q C -0.658 175.395 176.000 0.088 0.000 0.837 100 Q CA -0.811 55.032 55.803 0.067 0.000 1.032 100 Q CB 0.057 28.828 28.738 0.055 0.000 1.137 100 Q HN 0.407 nan 8.270 nan 0.000 0.483 101 K N 1.831 122.282 120.400 0.084 0.000 2.379 101 K HA 0.143 4.463 4.320 -0.000 0.000 0.284 101 K C -0.261 176.432 176.600 0.154 0.000 1.044 101 K CA 0.016 56.364 56.287 0.101 0.000 0.974 101 K CB 0.616 33.161 32.500 0.076 0.000 0.962 101 K HN 0.012 nan 8.250 nan 0.000 0.474 102 T N 3.615 118.264 114.554 0.159 0.000 2.769 102 T HA -0.002 4.348 4.350 -0.000 0.000 0.293 102 T C -0.463 174.388 174.700 0.252 0.000 0.931 102 T CA 0.183 62.397 62.100 0.190 0.000 1.139 102 T CB -0.355 68.599 68.868 0.144 0.000 0.881 102 T HN 0.347 nan 8.240 nan 0.000 0.532 103 Y N 3.410 123.791 120.300 0.135 0.000 2.646 103 Y HA 0.256 4.806 4.550 -0.000 0.000 0.334 103 Y C 1.196 177.205 175.900 0.182 0.000 1.004 103 Y CA -1.031 57.146 58.100 0.127 0.000 1.301 103 Y CB 0.555 39.077 38.460 0.103 0.000 1.093 103 Y HN 0.637 nan 8.280 nan 0.000 0.530 104 Q N 3.832 123.565 119.800 -0.110 0.000 2.181 104 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 104 Q C 1.189 177.048 176.000 -0.236 0.000 0.980 104 Q CA 1.137 56.901 55.803 -0.065 0.000 0.862 104 Q CB 0.001 28.708 28.738 -0.051 0.000 0.905 104 Q HN 1.015 nan 8.270 nan 0.000 0.429 105 G N 0.024 108.320 108.800 -0.839 0.000 2.681 105 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 105 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 105 G C 0.177 174.883 174.900 -0.322 0.000 1.353 105 G CA -0.141 44.462 45.100 -0.827 0.000 0.872 105 G HN 0.200 nan 8.290 nan 0.000 0.557 106 S N -0.375 115.221 115.700 -0.173 0.000 2.603 106 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 106 S C 1.090 175.449 174.600 -0.402 0.000 0.967 106 S CA 1.298 59.344 58.200 -0.257 0.000 0.920 106 S CB -0.107 62.913 63.200 -0.300 0.000 0.773 106 S HN 0.469 nan 8.310 nan 0.000 0.529 107 Y N 0.582 120.846 120.300 -0.061 0.000 2.481 107 Y HA 0.359 4.909 4.550 -0.000 0.000 0.247 107 Y C 1.368 177.273 175.900 0.009 0.000 1.151 107 Y CA -0.319 57.764 58.100 -0.027 0.000 1.238 107 Y CB 0.326 38.756 38.460 -0.050 0.000 1.179 107 Y HN 0.202 nan 8.280 nan 0.000 0.524 108 G N 1.602 110.466 108.800 0.105 0.000 2.462 108 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.283 108 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.283 108 G C -0.541 174.465 174.900 0.177 0.000 1.043 108 G CA -0.338 44.817 45.100 0.091 0.000 1.300 108 G HN 0.231 nan 8.290 nan 0.000 0.518 109 F N 2.791 122.742 119.950 0.001 0.000 2.411 109 F HA 0.769 5.296 4.527 -0.000 0.000 0.350 109 F C 0.697 176.521 175.800 0.040 0.000 1.114 109 F CA -1.084 56.928 58.000 0.018 0.000 1.135 109 F CB 0.747 39.740 39.000 -0.011 0.000 1.120 109 F HN 0.414 nan 8.300 nan 0.000 0.495 110 R N 5.745 125.949 120.500 -0.493 0.000 2.774 110 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 110 R C -1.638 174.350 176.300 -0.520 0.000 1.000 110 R CA -1.158 54.680 56.100 -0.437 0.000 0.906 110 R CB 2.329 32.517 30.300 -0.187 0.000 1.227 110 R HN 0.605 nan 8.270 nan 0.000 0.468 111 L N 0.629 121.593 121.223 -0.431 0.000 2.325 111 L HA 0.698 5.037 4.340 -0.000 0.000 0.278 111 L C 0.357 176.903 176.870 -0.539 0.000 1.023 111 L CA -0.707 53.869 54.840 -0.440 0.000 0.811 111 L CB 2.069 43.882 42.059 -0.410 0.000 1.249 111 L HN 0.776 nan 8.230 nan 0.000 0.431 112 G N 1.560 110.002 108.800 -0.596 0.000 2.524 112 G HA2 0.759 4.719 3.960 -0.000 0.000 0.310 112 G HA3 0.759 4.719 3.960 -0.000 0.000 0.310 112 G C -1.574 172.753 174.900 -0.955 0.000 1.279 112 G CA -0.277 44.474 45.100 -0.581 0.000 0.974 112 G HN 0.272 nan 8.290 nan 0.000 0.484 113 F N -0.443 119.285 119.950 -0.371 0.000 2.588 113 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 113 F C -0.386 175.221 175.800 -0.322 0.000 1.069 113 F CA -0.959 56.819 58.000 -0.371 0.000 0.931 113 F CB 2.243 40.879 39.000 -0.608 0.000 1.260 113 F HN 0.162 nan 8.300 nan 0.000 0.465 114 L N 3.134 124.358 121.223 0.002 0.000 2.281 114 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 114 L C 0.151 177.000 176.870 -0.034 0.000 1.074 114 L CA -0.304 54.517 54.840 -0.031 0.000 0.817 114 L CB -0.043 42.043 42.059 0.045 0.000 1.168 114 L HN 0.415 nan 8.230 nan 0.000 0.434 115 H N 3.136 122.281 119.070 0.125 0.000 3.330 115 H HA 0.095 4.651 4.556 -0.000 0.000 0.260 115 H C 0.454 175.826 175.328 0.074 0.000 1.439 115 H CA -0.029 56.082 56.048 0.104 0.000 1.540 115 H CB 0.167 29.976 29.762 0.079 0.000 1.698 115 H HN 0.533 nan 8.280 nan 0.000 0.516 116 S N 2.129 117.915 115.700 0.145 0.000 2.743 116 S HA 0.184 4.654 4.470 -0.000 0.000 0.230 116 S C 1.370 176.015 174.600 0.074 0.000 0.950 116 S CA 0.149 58.408 58.200 0.097 0.000 0.976 116 S CB 0.068 63.315 63.200 0.077 0.000 0.779 116 S HN 1.012 nan 8.310 nan 0.000 0.487 117 G N 2.048 110.898 108.800 0.083 0.000 2.894 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.247 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.247 117 G C 0.143 175.048 174.900 0.008 0.000 1.442 117 G CA -0.077 45.047 45.100 0.040 0.000 0.897 117 G HN 0.742 nan 8.290 nan 0.000 0.550 118 T N -2.227 112.316 114.554 -0.018 0.000 3.316 118 T HA 0.785 5.135 4.350 -0.000 0.000 0.253 118 T C 0.922 175.600 174.700 -0.036 0.000 0.995 118 T CA 0.975 63.046 62.100 -0.048 0.000 1.031 118 T CB 0.425 69.244 68.868 -0.081 0.000 1.125 118 T HN 2.034 nan 8.240 nan 0.000 0.539 119 A N 2.164 124.975 122.820 -0.016 0.000 2.495 119 A HA 0.675 4.995 4.320 -0.000 0.000 0.260 119 A C 1.412 178.990 177.584 -0.009 0.000 1.608 119 A CA -0.218 51.813 52.037 -0.009 0.000 0.834 119 A CB 0.341 19.342 19.000 0.002 0.000 1.526 119 A HN 0.382 nan 8.150 nan 0.000 0.578 120 K N -0.438 119.962 120.400 -0.001 0.000 2.225 120 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 120 K C 1.694 178.300 176.600 0.011 0.000 1.047 120 K CA 1.278 57.567 56.287 0.002 0.000 0.970 120 K CB -0.233 32.269 32.500 0.003 0.000 0.939 120 K HN 0.605 nan 8.250 nan 0.000 0.472 121 S N 0.860 116.568 115.700 0.014 0.000 2.906 121 S HA 0.103 4.573 4.470 -0.000 0.000 0.234 121 S C 0.306 174.920 174.600 0.024 0.000 0.973 121 S CA -0.614 57.597 58.200 0.019 0.000 1.036 121 S CB -0.997 62.214 63.200 0.018 0.000 0.798 121 S HN -0.110 nan 8.310 nan 0.000 0.498 122 V N 2.185 122.113 119.914 0.024 0.000 2.585 122 V HA 0.080 4.200 4.120 -0.000 0.000 0.296 122 V C 1.439 177.558 176.094 0.042 0.000 1.035 122 V CA 0.255 62.574 62.300 0.031 0.000 1.084 122 V CB 0.705 32.544 31.823 0.025 0.000 0.953 122 V HN 0.561 nan 8.190 nan 0.000 0.483 123 T N 2.324 116.906 114.554 0.046 0.000 2.925 123 T HA 0.064 4.414 4.350 -0.000 0.000 0.245 123 T C 0.325 175.064 174.700 0.065 0.000 1.025 123 T CA 0.684 62.814 62.100 0.051 0.000 1.149 123 T CB 0.265 69.159 68.868 0.042 0.000 0.866 123 T HN 0.715 nan 8.240 nan 0.000 0.437 124 C N 1.308 120.650 119.300 0.070 0.000 2.782 124 C HA 0.741 5.201 4.460 -0.000 0.000 0.328 124 C C -0.595 174.455 174.990 0.101 0.000 1.145 124 C CA -0.347 58.727 59.018 0.092 0.000 1.358 124 C CB 1.044 28.841 27.740 0.096 0.000 1.841 124 C HN 0.407 nan 8.230 nan 0.000 0.477 125 T N 2.850 117.479 114.554 0.125 0.000 2.841 125 T HA 0.682 5.032 4.350 -0.000 0.000 0.296 125 T C -2.145 172.655 174.700 0.166 0.000 1.166 125 T CA -0.210 61.964 62.100 0.123 0.000 1.007 125 T CB 1.664 70.570 68.868 0.063 0.000 1.253 125 T HN 0.821 nan 8.240 nan 0.000 0.511 126 Y N 1.217 121.504 120.300 -0.021 0.000 2.425 126 Y HA 0.655 5.205 4.550 -0.000 0.000 0.344 126 Y C -0.466 175.415 175.900 -0.032 0.000 0.969 126 Y CA -0.816 57.213 58.100 -0.118 0.000 1.052 126 Y CB 2.142 40.422 38.460 -0.300 0.000 1.215 126 Y HN 0.515 nan 8.280 nan 0.000 0.451 127 S N 8.000 123.280 115.700 -0.700 0.000 2.528 127 S HA 0.386 4.856 4.470 -0.000 0.000 0.303 127 S C -2.237 171.932 174.600 -0.718 0.000 1.123 127 S CA -1.680 56.224 58.200 -0.493 0.000 1.138 127 S CB 0.853 63.904 63.200 -0.249 0.000 0.984 127 S HN 0.628 nan 8.310 nan 0.000 0.474 128 P HA -0.121 nan 4.420 nan 0.000 0.216 128 P C 1.417 178.652 177.300 -0.110 0.000 1.150 128 P CA 1.519 64.525 63.100 -0.155 0.000 0.843 128 P CB 0.142 31.893 31.700 0.085 0.000 0.787 129 A N -1.248 121.507 122.820 -0.108 0.000 1.873 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 129 A C 1.896 179.446 177.584 -0.057 0.000 1.186 129 A CA 1.570 53.571 52.037 -0.060 0.000 0.616 129 A CB -1.410 17.557 19.000 -0.055 0.000 0.823 129 A HN 0.093 nan 8.150 nan 0.000 0.442 130 L N -0.634 120.535 121.223 -0.090 0.000 2.446 130 L HA 0.153 4.492 4.340 -0.000 0.000 0.219 130 L C 1.007 177.846 176.870 -0.052 0.000 1.116 130 L CA 1.018 55.834 54.840 -0.039 0.000 0.844 130 L CB -1.165 40.911 42.059 0.029 0.000 0.970 130 L HN 0.708 nan 8.230 nan 0.000 0.457 131 N N 0.282 118.883 118.700 -0.165 0.000 2.758 131 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 131 N C 0.091 175.586 175.510 -0.026 0.000 1.076 131 N CA 0.317 53.322 53.050 -0.076 0.000 0.696 131 N CB -0.486 38.063 38.487 0.104 0.000 0.979 131 N HN 0.321 nan 8.380 nan 0.000 0.550 132 K N 0.965 121.253 120.400 -0.187 0.000 2.375 132 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 132 K C -0.753 175.848 176.600 0.001 0.000 0.942 132 K CA -0.732 55.530 56.287 -0.042 0.000 0.806 132 K CB 1.341 33.819 32.500 -0.036 0.000 1.227 132 K HN 0.244 nan 8.250 nan 0.000 0.430 133 M N 5.253 124.881 119.600 0.046 0.000 2.060 133 M HA 0.343 4.823 4.480 -0.000 0.000 0.342 133 M C -1.617 174.673 176.300 -0.018 0.000 1.031 133 M CA -0.695 54.667 55.300 0.103 0.000 0.981 133 M CB 0.250 32.959 32.600 0.183 0.000 1.376 133 M HN 0.429 nan 8.290 nan 0.000 0.397 134 F N 4.791 124.709 119.950 -0.054 0.000 2.445 134 F HA 0.420 4.947 4.527 -0.000 0.000 0.359 134 F C 0.597 176.375 175.800 -0.036 0.000 1.101 134 F CA -0.621 57.347 58.000 -0.052 0.000 1.177 134 F CB 0.292 39.265 39.000 -0.045 0.000 1.110 134 F HN 0.652 nan 8.300 nan 0.000 0.522 135 C N 1.646 120.981 119.300 0.059 0.000 3.241 135 C HA 0.660 5.120 4.460 -0.000 0.000 0.312 135 C C -0.491 174.523 174.990 0.040 0.000 1.350 135 C CA -1.160 57.889 59.018 0.051 0.000 1.415 135 C CB 1.235 28.987 27.740 0.021 0.000 1.770 135 C HN 0.803 nan 8.230 nan 0.000 0.466 136 Q N 0.357 120.193 119.800 0.060 0.000 2.316 136 Q HA 0.473 4.813 4.340 -0.000 0.000 0.215 136 Q C -0.510 175.533 176.000 0.071 0.000 1.020 136 Q CA -0.601 55.238 55.803 0.061 0.000 0.970 136 Q CB 0.747 29.521 28.738 0.060 0.000 1.187 136 Q HN 0.691 nan 8.270 nan 0.000 0.546 137 L N 0.684 121.948 121.223 0.068 0.000 2.380 137 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 137 L C -0.046 176.865 176.870 0.067 0.000 1.138 137 L CA 0.978 55.858 54.840 0.068 0.000 0.832 137 L CB 0.454 42.538 42.059 0.041 0.000 1.124 137 L HN 0.828 nan 8.230 nan 0.000 0.454 138 A N 2.756 125.627 122.820 0.084 0.000 2.704 138 A HA -0.192 4.128 4.320 -0.000 0.000 0.299 138 A C 0.306 177.943 177.584 0.089 0.000 1.507 138 A CA 1.133 53.217 52.037 0.079 0.000 0.776 138 A CB -1.976 17.041 19.000 0.030 0.000 1.027 138 A HN 0.569 nan 8.150 nan 0.000 0.475 139 K N -0.066 120.404 120.400 0.116 0.000 2.281 139 K HA 0.554 4.874 4.320 -0.000 0.000 0.242 139 K C 0.142 176.808 176.600 0.109 0.000 0.971 139 K CA -0.371 55.972 56.287 0.093 0.000 0.834 139 K CB 1.255 33.802 32.500 0.079 0.000 1.181 139 K HN 0.325 nan 8.250 nan 0.000 0.435 140 T N 1.087 115.670 114.554 0.049 0.000 2.793 140 T HA 0.061 4.411 4.350 -0.000 0.000 0.289 140 T C 0.106 174.812 174.700 0.009 0.000 0.956 140 T CA 0.012 62.102 62.100 -0.017 0.000 1.177 140 T CB -0.503 68.266 68.868 -0.164 0.000 0.897 140 T HN 0.380 nan 8.240 nan 0.000 0.533 141 C N 7.848 127.215 119.300 0.112 0.000 2.317 141 C HA 0.324 4.784 4.460 -0.000 0.000 0.306 141 C C -1.889 173.218 174.990 0.195 0.000 1.087 141 C CA -1.889 57.251 59.018 0.204 0.000 1.529 141 C CB -0.178 27.806 27.740 0.406 0.000 1.880 141 C HN 0.656 nan 8.230 nan 0.000 0.417 142 P HA 0.131 nan 4.420 nan 0.000 0.269 142 P C -0.552 176.819 177.300 0.119 0.000 1.252 142 P CA 0.584 63.743 63.100 0.099 0.000 0.780 142 P CB 0.849 32.568 31.700 0.032 0.000 0.829 143 V N 5.590 125.572 119.914 0.114 0.000 2.384 143 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 143 V C 0.538 176.562 176.094 -0.117 0.000 1.020 143 V CA -0.472 61.789 62.300 -0.065 0.000 0.850 143 V CB 1.364 33.290 31.823 0.172 0.000 0.987 143 V HN 0.452 nan 8.190 nan 0.000 0.436 144 Q N 4.377 124.030 119.800 -0.245 0.000 2.257 144 Q HA 0.563 4.903 4.340 -0.000 0.000 0.255 144 Q C -1.271 174.696 176.000 -0.055 0.000 0.920 144 Q CA -0.812 54.925 55.803 -0.110 0.000 0.927 144 Q CB 2.065 30.840 28.738 0.060 0.000 1.229 144 Q HN 0.457 nan 8.270 nan 0.000 0.433 145 L N 2.911 124.099 121.223 -0.059 0.000 2.264 145 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 145 L C -1.200 175.638 176.870 -0.054 0.000 1.044 145 L CA 0.127 55.003 54.840 0.060 0.000 0.807 145 L CB 0.319 42.542 42.059 0.273 0.000 1.192 145 L HN 0.548 nan 8.230 nan 0.000 0.425 146 W N 4.257 125.480 121.300 -0.129 0.000 2.475 146 W HA 0.718 5.378 4.660 -0.000 0.000 0.317 146 W C -0.482 176.040 176.519 0.004 0.000 1.046 146 W CA -0.737 56.568 57.345 -0.067 0.000 1.215 146 W CB 1.735 31.119 29.460 -0.127 0.000 1.335 146 W HN 0.202 nan 8.180 nan 0.000 0.471 147 V N 4.243 124.295 119.914 0.231 0.000 2.841 147 V HA 0.317 4.437 4.120 -0.000 0.000 0.310 147 V C 0.191 176.390 176.094 0.176 0.000 1.090 147 V CA -0.477 61.949 62.300 0.211 0.000 0.930 147 V CB 2.254 34.182 31.823 0.174 0.000 1.014 147 V HN 0.631 nan 8.190 nan 0.000 0.425 148 D N 2.641 123.138 120.400 0.161 0.000 2.149 148 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 148 D C 0.643 177.014 176.300 0.119 0.000 0.972 148 D CA 1.651 55.726 54.000 0.125 0.000 0.835 148 D CB 0.315 41.169 40.800 0.090 0.000 0.966 148 D HN 0.725 nan 8.370 nan 0.000 0.476 149 S N 0.168 115.962 115.700 0.156 0.000 2.707 149 S HA 0.284 4.754 4.470 -0.000 0.000 0.303 149 S C -0.097 174.638 174.600 0.226 0.000 1.132 149 S CA -0.944 57.359 58.200 0.172 0.000 1.046 149 S CB 1.391 64.683 63.200 0.152 0.000 1.004 149 S HN 0.063 nan 8.310 nan 0.000 0.483 150 T N 2.005 116.655 114.554 0.160 0.000 2.738 150 T HA 0.226 4.576 4.350 -0.000 0.000 0.277 150 T C -2.178 172.581 174.700 0.099 0.000 0.981 150 T CA -0.479 61.715 62.100 0.157 0.000 1.211 150 T CB -0.915 68.037 68.868 0.140 0.000 0.932 150 T HN 0.412 nan 8.240 nan 0.000 0.522 151 P HA 0.207 nan 4.420 nan 0.000 0.272 151 P C -1.961 175.233 177.300 -0.176 0.000 1.248 151 P CA -1.254 61.492 63.100 -0.591 0.000 0.799 151 P CB -0.341 30.689 31.700 -1.117 0.000 0.997 152 P HA 0.146 nan 4.420 nan 0.000 0.272 152 P C -2.418 174.876 177.300 -0.010 0.000 1.240 152 P CA -1.034 62.047 63.100 -0.031 0.000 0.791 152 P CB -0.798 30.896 31.700 -0.009 0.000 0.978 153 P HA 0.093 nan 4.420 nan 0.000 0.274 153 P C 0.790 178.089 177.300 -0.002 0.000 1.246 153 P CA 0.453 63.560 63.100 0.010 0.000 0.795 153 P CB 0.186 31.882 31.700 -0.006 0.000 1.006 154 G N -0.116 108.682 108.800 -0.003 0.000 2.199 154 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 154 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 154 G C 0.329 175.219 174.900 -0.016 0.000 0.982 154 G CA 0.338 45.430 45.100 -0.014 0.000 0.632 154 G HN 0.711 nan 8.290 nan 0.000 0.529 155 T N 1.354 115.904 114.554 -0.007 0.000 2.907 155 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 155 T C 0.616 175.316 174.700 0.001 0.000 1.017 155 T CA 0.241 62.315 62.100 -0.043 0.000 1.118 155 T CB 1.020 69.805 68.868 -0.138 0.000 0.948 155 T HN 0.508 nan 8.240 nan 0.000 0.531 156 R N 0.984 121.458 120.500 -0.042 0.000 2.892 156 R HA 0.673 5.013 4.340 -0.000 0.000 0.265 156 R C -1.142 175.130 176.300 -0.048 0.000 1.025 156 R CA -0.832 55.255 56.100 -0.022 0.000 0.982 156 R CB 1.413 31.693 30.300 -0.034 0.000 1.185 156 R HN 0.368 nan 8.270 nan 0.000 0.484 157 V N 1.871 121.781 119.914 -0.005 0.000 2.277 157 V HA 0.383 4.503 4.120 -0.000 0.000 0.269 157 V C 0.002 176.134 176.094 0.063 0.000 1.036 157 V CA -0.655 61.657 62.300 0.019 0.000 0.821 157 V CB 0.683 32.562 31.823 0.095 0.000 1.052 157 V HN 0.534 nan 8.190 nan 0.000 0.462 158 R N 3.727 124.252 120.500 0.041 0.000 2.265 158 R HA 0.661 5.001 4.340 -0.000 0.000 0.314 158 R C -0.089 176.275 176.300 0.106 0.000 1.053 158 R CA -0.168 55.966 56.100 0.057 0.000 0.931 158 R CB 0.969 31.282 30.300 0.022 0.000 1.024 158 R HN 0.756 nan 8.270 nan 0.000 0.457 159 A N 6.376 129.263 122.820 0.112 0.000 2.267 159 A HA 0.420 4.739 4.320 -0.000 0.000 0.315 159 A C -0.712 176.873 177.584 0.002 0.000 1.297 159 A CA -0.698 51.367 52.037 0.046 0.000 0.865 159 A CB 0.794 19.769 19.000 -0.041 0.000 1.165 159 A HN 0.833 nan 8.150 nan 0.000 0.513 160 M N 3.432 123.027 119.600 -0.007 0.000 2.327 160 M HA 0.698 5.178 4.480 -0.000 0.000 0.298 160 M C -0.726 175.541 176.300 -0.054 0.000 1.065 160 M CA -0.489 54.809 55.300 -0.004 0.000 0.916 160 M CB 1.851 34.464 32.600 0.021 0.000 1.630 160 M HN 0.730 nan 8.290 nan 0.000 0.442 161 A N 5.512 128.289 122.820 -0.073 0.000 2.312 161 A HA 0.864 5.183 4.320 -0.000 0.000 0.326 161 A C -0.689 176.786 177.584 -0.181 0.000 1.172 161 A CA -0.732 51.229 52.037 -0.126 0.000 0.821 161 A CB 0.600 19.529 19.000 -0.118 0.000 1.166 161 A HN 0.974 nan 8.150 nan 0.000 0.493 162 I N -2.537 117.908 120.570 -0.208 0.000 3.466 162 I HA 0.682 4.852 4.170 -0.000 0.000 0.311 162 I C -1.651 174.294 176.117 -0.287 0.000 1.155 162 I CA -1.213 59.932 61.300 -0.258 0.000 0.959 162 I CB 1.578 39.517 38.000 -0.103 0.000 1.332 162 I HN 0.440 nan 8.210 nan 0.000 0.483 163 Y N 1.536 121.842 120.300 0.009 0.000 2.342 163 Y HA 0.390 4.940 4.550 -0.000 0.000 0.338 163 Y C 1.253 177.168 175.900 0.025 0.000 0.965 163 Y CA -0.926 57.186 58.100 0.019 0.000 1.159 163 Y CB 1.495 39.987 38.460 0.054 0.000 1.157 163 Y HN 0.596 nan 8.280 nan 0.000 0.486 164 K N 1.980 122.484 120.400 0.174 0.000 2.127 164 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 164 K C -0.053 176.608 176.600 0.103 0.000 1.047 164 K CA 1.357 57.703 56.287 0.099 0.000 0.927 164 K CB 0.171 32.709 32.500 0.063 0.000 0.716 164 K HN 0.706 nan 8.250 nan 0.000 0.450 165 Q N 0.579 120.463 119.800 0.140 0.000 2.296 165 Q HA 0.014 4.354 4.340 -0.000 0.000 0.262 165 Q C 1.089 177.137 176.000 0.079 0.000 0.981 165 Q CA -0.065 55.804 55.803 0.109 0.000 0.905 165 Q CB 1.590 30.421 28.738 0.155 0.000 1.186 165 Q HN 0.329 nan 8.270 nan 0.000 0.399 166 S N 2.429 118.142 115.700 0.022 0.000 2.400 166 S HA -0.258 4.212 4.470 -0.000 0.000 0.232 166 S C 1.541 176.097 174.600 -0.073 0.000 1.025 166 S CA 1.203 59.400 58.200 -0.006 0.000 0.993 166 S CB -0.117 63.075 63.200 -0.012 0.000 0.808 166 S HN 0.674 nan 8.310 nan 0.000 0.478 167 Q N 1.597 121.283 119.800 -0.189 0.000 2.181 167 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 167 Q C 0.622 176.299 176.000 -0.538 0.000 0.980 167 Q CA 1.809 57.361 55.803 -0.419 0.000 0.862 167 Q CB -0.808 27.540 28.738 -0.650 0.000 0.905 167 Q HN 0.916 nan 8.270 nan 0.000 0.429 168 H N -1.263 117.811 119.070 0.006 0.000 2.512 168 H HA 0.350 4.906 4.556 -0.000 0.000 0.276 168 H C 1.280 176.697 175.328 0.149 0.000 1.126 168 H CA -0.207 55.854 56.048 0.022 0.000 1.060 168 H CB 0.308 29.994 29.762 -0.127 0.000 1.646 168 H HN 0.055 nan 8.280 nan 0.000 0.571 169 M N 0.696 120.389 119.600 0.155 0.000 2.117 169 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 169 M C 1.858 178.238 176.300 0.133 0.000 1.065 169 M CA 1.922 57.315 55.300 0.155 0.000 1.114 169 M CB 0.119 32.766 32.600 0.079 0.000 1.361 169 M HN 0.448 nan 8.290 nan 0.000 0.408 170 T N -1.741 112.873 114.554 0.101 0.000 2.833 170 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 170 T C 0.819 175.587 174.700 0.113 0.000 1.054 170 T CA 0.587 62.740 62.100 0.088 0.000 1.135 170 T CB -0.630 68.276 68.868 0.064 0.000 0.869 170 T HN 0.489 nan 8.240 nan 0.000 0.466 171 E N 1.656 121.954 120.200 0.164 0.000 2.493 171 E HA 0.168 4.518 4.350 -0.000 0.000 0.255 171 E C -0.696 176.008 176.600 0.172 0.000 0.999 171 E CA -0.378 56.134 56.400 0.187 0.000 0.934 171 E CB 0.452 30.307 29.700 0.258 0.000 0.940 171 E HN 0.122 nan 8.360 nan 0.000 0.473 172 V N 5.389 125.347 119.914 0.074 0.000 2.572 172 V HA -0.018 4.102 4.120 -0.000 0.000 0.291 172 V C 0.283 176.312 176.094 -0.109 0.000 1.039 172 V CA -0.294 61.988 62.300 -0.031 0.000 1.055 172 V CB 1.300 33.097 31.823 -0.043 0.000 0.969 172 V HN 0.460 nan 8.190 nan 0.000 0.482 173 V N 7.701 127.441 119.914 -0.290 0.000 2.555 173 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 173 V C 0.415 176.338 176.094 -0.285 0.000 1.044 173 V CA -0.067 62.000 62.300 -0.388 0.000 1.026 173 V CB 0.643 32.127 31.823 -0.565 0.000 0.981 173 V HN 1.074 nan 8.190 nan 0.000 0.480 174 R N 3.528 123.930 120.500 -0.165 0.000 2.733 174 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 174 R C -1.001 175.289 176.300 -0.017 0.000 1.029 174 R CA -1.231 54.770 56.100 -0.166 0.000 0.888 174 R CB 1.575 31.712 30.300 -0.271 0.000 1.251 174 R HN 0.444 nan 8.270 nan 0.000 0.464 175 R N 0.382 120.895 120.500 0.023 0.000 2.694 175 R HA 0.141 4.481 4.340 -0.000 0.000 0.268 175 R C 0.594 176.945 176.300 0.085 0.000 1.061 175 R CA 0.025 56.176 56.100 0.086 0.000 1.133 175 R CB 0.206 30.569 30.300 0.105 0.000 1.020 175 R HN 0.776 nan 8.270 nan 0.000 0.475 176 C N 1.643 121.016 119.300 0.121 0.000 2.705 176 C HA 0.198 4.658 4.460 -0.000 0.000 0.382 176 C C -1.074 173.964 174.990 0.079 0.000 1.322 176 C CA -1.525 57.543 59.018 0.084 0.000 2.290 176 C CB 0.493 28.275 27.740 0.069 0.000 2.650 176 C HN 0.625 nan 8.230 nan 0.000 0.695 177 P HA -0.232 nan 4.420 nan 0.000 0.215 177 P C 1.773 179.113 177.300 0.066 0.000 1.163 177 P CA 2.290 65.418 63.100 0.046 0.000 0.894 177 P CB -0.411 31.308 31.700 0.032 0.000 0.791 178 H N -0.673 118.376 119.070 -0.035 0.000 2.267 178 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 178 H C 1.958 177.299 175.328 0.020 0.000 1.080 178 H CA 2.027 58.046 56.048 -0.048 0.000 1.278 178 H CB -0.957 28.720 29.762 -0.141 0.000 1.365 178 H HN 0.263 nan 8.280 nan 0.000 0.489 179 H N 0.208 119.341 119.070 0.106 0.000 2.387 179 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 179 H C 2.159 177.453 175.328 -0.057 0.000 1.099 179 H CA 1.189 57.244 56.048 0.011 0.000 1.315 179 H CB 0.090 29.933 29.762 0.134 0.000 1.380 179 H HN 0.679 nan 8.280 nan 0.000 0.513 180 E N 1.253 121.513 120.200 0.099 0.000 2.515 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 180 E C 1.068 177.665 176.600 -0.006 0.000 1.071 180 E CA 0.478 56.904 56.400 0.044 0.000 0.880 180 E CB 0.164 29.892 29.700 0.046 0.000 0.828 180 E HN 0.412 nan 8.360 nan 0.000 0.540 181 R N -0.154 120.313 120.500 -0.055 0.000 2.577 181 R HA 0.281 4.621 4.340 -0.000 0.000 0.344 181 R C -0.442 175.791 176.300 -0.112 0.000 1.037 181 R CA -0.473 55.580 56.100 -0.079 0.000 1.102 181 R CB 0.488 30.733 30.300 -0.092 0.000 1.313 181 R HN 0.135 nan 8.270 nan 0.000 0.561 182 C N 0.216 119.458 119.300 -0.097 0.000 2.422 182 C HA 0.210 4.670 4.460 -0.000 0.000 0.364 182 C C 1.636 176.604 174.990 -0.037 0.000 1.251 182 C CA -0.294 58.678 59.018 -0.077 0.000 2.441 182 C CB 1.579 29.300 27.740 -0.031 0.000 2.393 182 C HN 0.377 nan 8.230 nan 0.000 0.606 183 S N 0.888 116.575 115.700 -0.022 0.000 2.763 183 S HA -0.007 4.463 4.470 -0.000 0.000 0.237 183 S C 0.634 175.229 174.600 -0.007 0.000 0.966 183 S CA 0.043 58.236 58.200 -0.012 0.000 1.017 183 S CB -0.662 62.535 63.200 -0.004 0.000 0.780 183 S HN 0.882 nan 8.310 nan 0.000 0.476 184 D N 0.268 120.661 120.400 -0.011 0.000 2.328 184 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 184 D C 0.493 176.784 176.300 -0.016 0.000 1.066 184 D CA -0.098 53.896 54.000 -0.010 0.000 0.861 184 D CB -0.125 40.664 40.800 -0.017 0.000 0.912 184 D HN 0.117 nan 8.370 nan 0.000 0.521 185 S N 1.162 116.849 115.700 -0.021 0.000 2.509 185 S HA -0.037 4.433 4.470 -0.000 0.000 0.287 185 S C 1.138 175.724 174.600 -0.023 0.000 1.248 185 S CA -0.269 57.913 58.200 -0.031 0.000 1.089 185 S CB 0.350 63.531 63.200 -0.031 0.000 0.900 185 S HN 0.358 nan 8.310 nan 0.000 0.496 186 D N 4.044 124.428 120.400 -0.027 0.000 2.323 186 D HA 0.086 4.726 4.640 -0.000 0.000 0.209 186 D C 1.360 177.656 176.300 -0.007 0.000 0.973 186 D CA 0.981 54.977 54.000 -0.007 0.000 0.874 186 D CB -0.344 40.461 40.800 0.008 0.000 0.930 186 D HN 0.870 nan 8.370 nan 0.000 0.521 187 G N 0.529 109.314 108.800 -0.026 0.000 2.284 187 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 187 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 187 G C 1.072 175.960 174.900 -0.020 0.000 1.009 187 G CA 0.275 45.364 45.100 -0.018 0.000 0.625 187 G HN 0.376 nan 8.290 nan 0.000 0.501 188 L N 0.739 121.952 121.223 -0.016 0.000 2.286 188 L HA 0.625 4.965 4.340 -0.000 0.000 0.203 188 L C 1.781 178.538 176.870 -0.188 0.000 1.068 188 L CA 0.837 55.696 54.840 0.031 0.000 0.811 188 L CB -0.046 42.126 42.059 0.188 0.000 0.989 188 L HN 0.413 nan 8.230 nan 0.000 0.467 189 A N 0.819 123.364 122.820 -0.459 0.000 2.320 189 A HA 0.524 4.844 4.320 -0.000 0.000 0.287 189 A C -2.345 174.951 177.584 -0.481 0.000 1.181 189 A CA -1.258 50.145 52.037 -1.055 0.000 0.831 189 A CB -0.215 18.253 19.000 -0.887 0.000 1.102 189 A HN -0.075 nan 8.150 nan 0.000 0.513 190 P HA 0.115 nan 4.420 nan 0.000 0.269 190 P C -1.772 175.500 177.300 -0.046 0.000 1.209 190 P CA -1.031 62.008 63.100 -0.102 0.000 0.776 190 P CB 0.389 32.118 31.700 0.049 0.000 0.876 191 P HA -0.143 nan 4.420 nan 0.000 0.228 191 P C 0.362 177.684 177.300 0.037 0.000 1.151 191 P CA 1.409 64.508 63.100 -0.001 0.000 0.770 191 P CB 0.212 31.908 31.700 -0.006 0.000 0.786 192 Q N -2.130 117.705 119.800 0.057 0.000 2.356 192 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 192 Q C 0.796 176.875 176.000 0.132 0.000 0.901 192 Q CA 0.192 56.050 55.803 0.092 0.000 0.938 192 Q CB -0.399 28.429 28.738 0.149 0.000 1.081 192 Q HN 0.406 nan 8.270 nan 0.000 0.517 193 H N 1.131 120.281 119.070 0.133 0.000 2.767 193 H HA 0.060 4.616 4.556 -0.000 0.000 0.316 193 H C 0.770 176.142 175.328 0.074 0.000 1.059 193 H CA 0.118 56.262 56.048 0.159 0.000 1.461 193 H CB 1.248 31.025 29.762 0.025 0.000 1.475 193 H HN 0.208 nan 8.280 nan 0.000 0.531 194 L N 4.741 126.067 121.223 0.171 0.000 1.961 194 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 194 L C 0.619 177.487 176.870 -0.003 0.000 1.075 194 L CA 1.122 56.005 54.840 0.073 0.000 0.749 194 L CB 0.121 42.199 42.059 0.032 0.000 0.890 194 L HN 0.478 nan 8.230 nan 0.000 0.433 195 I N 0.603 121.130 120.570 -0.070 0.000 2.529 195 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 195 I C 0.199 176.317 176.117 0.001 0.000 1.082 195 I CA 0.154 61.292 61.300 -0.270 0.000 1.406 195 I CB 0.812 38.596 38.000 -0.360 0.000 1.405 195 I HN 0.280 nan 8.210 nan 0.000 0.548 196 R N 3.786 124.307 120.500 0.035 0.000 2.930 196 R HA 0.815 5.155 4.340 -0.000 0.000 0.257 196 R C -1.496 174.984 176.300 0.299 0.000 1.107 196 R CA -0.984 55.255 56.100 0.232 0.000 0.999 196 R CB 2.507 32.904 30.300 0.162 0.000 1.209 196 R HN 0.318 nan 8.270 nan 0.000 0.486 197 V N 0.962 121.023 119.914 0.245 0.000 2.531 197 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 197 V C -0.582 175.563 176.094 0.085 0.000 1.034 197 V CA -0.689 61.667 62.300 0.094 0.000 0.865 197 V CB 1.650 33.437 31.823 -0.060 0.000 0.995 197 V HN 0.685 nan 8.190 nan 0.000 0.424 198 E N 3.028 123.275 120.200 0.079 0.000 2.191 198 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 198 E C 0.942 177.565 176.600 0.039 0.000 0.972 198 E CA 0.341 56.796 56.400 0.093 0.000 0.804 198 E CB 1.506 31.295 29.700 0.148 0.000 1.110 198 E HN 1.045 nan 8.360 nan 0.000 0.394 199 G N 4.039 112.851 108.800 0.019 0.000 2.179 199 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 199 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 199 G C -0.093 174.762 174.900 -0.075 0.000 1.010 199 G CA 0.387 45.469 45.100 -0.030 0.000 0.736 199 G HN 0.541 nan 8.290 nan 0.000 0.513 200 N N 0.125 118.784 118.700 -0.069 0.000 2.696 200 N HA 0.396 5.136 4.740 -0.000 0.000 0.246 200 N C 1.687 177.154 175.510 -0.072 0.000 1.057 200 N CA -0.478 52.515 53.050 -0.095 0.000 0.867 200 N CB 0.719 39.127 38.487 -0.132 0.000 1.141 200 N HN 0.140 nan 8.380 nan 0.000 0.517 201 L N 1.878 123.065 121.223 -0.059 0.000 2.012 201 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 201 L C 1.682 178.520 176.870 -0.053 0.000 1.073 201 L CA 1.210 56.025 54.840 -0.042 0.000 0.748 201 L CB -0.129 41.907 42.059 -0.038 0.000 0.891 201 L HN 0.312 nan 8.230 nan 0.000 0.431 202 R N 0.177 120.634 120.500 -0.071 0.000 2.386 202 R HA 0.064 4.404 4.340 -0.000 0.000 0.216 202 R C 0.176 176.411 176.300 -0.109 0.000 1.119 202 R CA -0.271 55.783 56.100 -0.078 0.000 1.158 202 R CB -0.434 29.819 30.300 -0.077 0.000 1.057 202 R HN 0.125 nan 8.270 nan 0.000 0.489 203 V N 1.265 121.097 119.914 -0.136 0.000 2.740 203 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 203 V C -0.032 175.888 176.094 -0.291 0.000 1.054 203 V CA 0.148 62.296 62.300 -0.254 0.000 1.106 203 V CB 1.270 32.904 31.823 -0.316 0.000 0.957 203 V HN 0.313 nan 8.190 nan 0.000 0.486 204 E N 5.133 125.103 120.200 -0.383 0.000 2.279 204 E HA 0.330 4.680 4.350 -0.000 0.000 0.252 204 E C -1.884 174.501 176.600 -0.358 0.000 0.894 204 E CA -0.640 55.598 56.400 -0.271 0.000 0.785 204 E CB 1.048 30.664 29.700 -0.139 0.000 1.237 204 E HN 0.751 nan 8.360 nan 0.000 0.418 205 Y N 3.260 123.483 120.300 -0.128 0.000 2.336 205 Y HA 0.293 4.843 4.550 -0.000 0.000 0.335 205 Y C 0.078 175.897 175.900 -0.134 0.000 1.046 205 Y CA -0.613 57.342 58.100 -0.242 0.000 1.198 205 Y CB 0.886 39.125 38.460 -0.369 0.000 1.182 205 Y HN 0.463 nan 8.280 nan 0.000 0.502 206 L N 3.967 125.218 121.223 0.048 0.000 2.329 206 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 206 L C -0.765 176.199 176.870 0.157 0.000 1.014 206 L CA -0.357 54.536 54.840 0.089 0.000 0.814 206 L CB 1.492 43.581 42.059 0.050 0.000 1.257 206 L HN 0.550 nan 8.230 nan 0.000 0.424 207 D N 3.611 124.063 120.400 0.087 0.000 2.514 207 D HA 0.087 4.727 4.640 -0.000 0.000 0.267 207 D C -0.828 175.499 176.300 0.046 0.000 1.165 207 D CA -0.170 53.847 54.000 0.029 0.000 0.958 207 D CB 0.549 41.339 40.800 -0.017 0.000 0.992 207 D HN 0.618 nan 8.370 nan 0.000 0.506 208 D N 1.601 122.035 120.400 0.055 0.000 2.662 208 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 208 D C 1.508 177.772 176.300 -0.061 0.000 1.129 208 D CA 0.428 54.428 54.000 -0.000 0.000 0.851 208 D CB 0.812 41.612 40.800 0.000 0.000 1.152 208 D HN 0.439 nan 8.370 nan 0.000 0.507 209 R N 2.847 123.286 120.500 -0.101 0.000 2.276 209 R HA 0.052 4.392 4.340 -0.000 0.000 0.196 209 R C 0.978 177.044 176.300 -0.390 0.000 0.961 209 R CA 0.513 56.514 56.100 -0.165 0.000 1.024 209 R CB 0.010 30.267 30.300 -0.072 0.000 0.940 209 R HN 0.352 nan 8.270 nan 0.000 0.480 210 N N 0.327 118.816 118.700 -0.352 0.000 2.414 210 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 210 N C 0.672 175.892 175.510 -0.483 0.000 1.062 210 N CA 1.047 53.867 53.050 -0.382 0.000 0.890 210 N CB 0.770 39.144 38.487 -0.188 0.000 1.070 210 N HN 0.323 nan 8.380 nan 0.000 0.454 211 T N -3.042 111.274 114.554 -0.397 0.000 3.040 211 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 211 T C 0.289 174.945 174.700 -0.074 0.000 1.005 211 T CA -0.327 61.644 62.100 -0.215 0.000 0.906 211 T CB -0.180 68.650 68.868 -0.063 0.000 1.082 211 T HN 0.083 nan 8.240 nan 0.000 0.531 212 F N 0.092 120.073 119.950 0.051 0.000 3.021 212 F HA -0.160 4.367 4.527 -0.000 0.000 0.294 212 F C 0.621 176.488 175.800 0.112 0.000 0.761 212 F CA -0.103 57.941 58.000 0.074 0.000 1.102 212 F CB -2.163 36.864 39.000 0.044 0.000 1.380 212 F HN 0.223 nan 8.300 nan 0.000 0.387 213 R N 0.621 121.236 120.500 0.192 0.000 2.389 213 R HA 0.352 4.691 4.340 -0.000 0.000 0.295 213 R C 0.145 176.609 176.300 0.273 0.000 1.075 213 R CA 0.030 56.232 56.100 0.170 0.000 1.005 213 R CB 0.377 30.729 30.300 0.087 0.000 0.987 213 R HN 0.311 nan 8.270 nan 0.000 0.452 214 H N 0.880 119.965 119.070 0.024 0.000 2.481 214 H HA 0.468 5.023 4.556 -0.000 0.000 0.339 214 H C -0.200 175.258 175.328 0.217 0.000 1.131 214 H CA -0.386 55.703 56.048 0.069 0.000 1.301 214 H CB 1.539 31.143 29.762 -0.264 0.000 1.476 214 H HN 0.739 nan 8.280 nan 0.000 0.529 215 S N 1.456 117.465 115.700 0.515 0.000 2.595 215 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 215 S C -1.524 173.137 174.600 0.102 0.000 1.145 215 S CA -0.959 57.388 58.200 0.244 0.000 0.825 215 S CB 1.711 64.990 63.200 0.132 0.000 1.107 215 S HN 0.413 nan 8.310 nan 0.000 0.461 216 V N 1.266 121.199 119.914 0.031 0.000 2.656 216 V HA 0.879 4.999 4.120 -0.000 0.000 0.307 216 V C -1.393 174.659 176.094 -0.070 0.000 1.051 216 V CA -0.478 61.753 62.300 -0.116 0.000 0.893 216 V CB 1.580 33.346 31.823 -0.095 0.000 0.999 216 V HN 1.169 nan 8.190 nan 0.000 0.426 217 V N 5.968 125.786 119.914 -0.160 0.000 2.789 217 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 217 V C -0.474 175.541 176.094 -0.131 0.000 1.073 217 V CA -0.655 61.592 62.300 -0.089 0.000 0.921 217 V CB 1.688 33.471 31.823 -0.066 0.000 1.009 217 V HN 1.010 nan 8.190 nan 0.000 0.426 218 V N 1.052 120.918 119.914 -0.080 0.000 2.789 218 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 218 V C -3.000 173.062 176.094 -0.054 0.000 1.073 218 V CA -2.898 59.345 62.300 -0.095 0.000 0.921 218 V CB 1.963 33.715 31.823 -0.117 0.000 1.009 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 P HA 0.119 nan 4.420 nan 0.000 0.267 219 P C -0.847 176.439 177.300 -0.022 0.000 1.209 219 P CA 0.244 63.320 63.100 -0.040 0.000 0.763 219 P CB -0.086 31.575 31.700 -0.064 0.000 0.816 220 Y N 4.047 124.284 120.300 -0.104 0.000 2.717 220 Y HA 0.019 4.569 4.550 -0.000 0.000 0.330 220 Y C 0.299 176.137 175.900 -0.104 0.000 1.217 220 Y CA 0.467 58.502 58.100 -0.108 0.000 1.506 220 Y CB 0.245 38.627 38.460 -0.130 0.000 1.268 220 Y HN 0.414 nan 8.280 nan 0.000 0.561 221 E N 8.030 127.732 120.200 -0.830 0.000 2.238 221 E HA 0.322 4.672 4.350 -0.000 0.000 0.267 221 E C -2.640 173.388 176.600 -0.955 0.000 0.887 221 E CA -2.452 53.513 56.400 -0.726 0.000 0.769 221 E CB 1.660 31.133 29.700 -0.378 0.000 1.187 221 E HN 0.459 nan 8.360 nan 0.000 0.416 222 P HA 0.142 nan 4.420 nan 0.000 0.271 222 P C -2.576 174.560 177.300 -0.273 0.000 1.216 222 P CA -1.492 61.363 63.100 -0.409 0.000 0.776 222 P CB -0.127 31.431 31.700 -0.236 0.000 0.881 223 P HA 0.016 nan 4.420 nan 0.000 0.258 223 P C -0.208 176.999 177.300 -0.155 0.000 1.172 223 P CA 0.736 63.724 63.100 -0.186 0.000 0.762 223 P CB 0.045 31.636 31.700 -0.183 0.000 0.764 224 E N 1.498 121.606 120.200 -0.152 0.000 2.437 224 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 224 E C 0.058 176.598 176.600 -0.099 0.000 1.030 224 E CA -0.234 56.094 56.400 -0.121 0.000 0.934 224 E CB 0.011 29.643 29.700 -0.113 0.000 0.943 224 E HN 0.268 nan 8.360 nan 0.000 0.444 225 V N 1.054 120.921 119.914 -0.079 0.000 2.509 225 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 225 V C 1.319 177.380 176.094 -0.055 0.000 1.014 225 V CA 0.783 63.046 62.300 -0.061 0.000 1.127 225 V CB -0.145 31.649 31.823 -0.048 0.000 0.925 225 V HN 0.875 nan 8.190 nan 0.000 0.480 226 G N 2.596 111.366 108.800 -0.050 0.000 2.541 226 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.201 226 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.201 226 G C 0.402 175.274 174.900 -0.047 0.000 1.026 226 G CA 0.242 45.318 45.100 -0.040 0.000 0.687 226 G HN 1.390 nan 8.290 nan 0.000 0.492 227 S N 0.126 115.779 115.700 -0.077 0.000 2.638 227 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 227 S C -0.071 174.432 174.600 -0.162 0.000 1.111 227 S CA 0.356 58.490 58.200 -0.110 0.000 1.027 227 S CB 1.585 64.704 63.200 -0.135 0.000 1.064 227 S HN 0.165 nan 8.310 nan 0.000 0.525 228 D N 0.669 120.921 120.400 -0.246 0.000 2.462 228 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 228 D C -0.262 175.616 176.300 -0.703 0.000 1.173 228 D CA 0.038 53.838 54.000 -0.332 0.000 0.831 228 D CB 0.060 40.753 40.800 -0.179 0.000 1.001 228 D HN 0.614 nan 8.370 nan 0.000 0.499 229 C N -2.454 116.425 119.300 -0.701 0.000 3.307 229 C HA 0.652 5.112 4.460 -0.000 0.000 0.333 229 C C -0.252 174.469 174.990 -0.448 0.000 1.291 229 C CA -0.984 57.531 59.018 -0.839 0.000 1.273 229 C CB 1.145 27.824 27.740 -1.769 0.000 1.580 229 C HN 0.014 nan 8.230 nan 0.000 0.481 230 T N 2.503 116.869 114.554 -0.312 0.000 2.749 230 T HA 0.499 4.848 4.350 -0.000 0.000 0.295 230 T C 0.157 174.763 174.700 -0.157 0.000 0.936 230 T CA 0.317 62.306 62.100 -0.186 0.000 1.060 230 T CB 0.683 69.505 68.868 -0.077 0.000 0.904 230 T HN 0.829 nan 8.240 nan 0.000 0.500 231 T N 5.019 119.485 114.554 -0.147 0.000 2.801 231 T HA 0.453 4.803 4.350 -0.000 0.000 0.306 231 T C 0.308 174.939 174.700 -0.115 0.000 1.020 231 T CA -0.422 61.623 62.100 -0.093 0.000 0.948 231 T CB -0.039 68.800 68.868 -0.048 0.000 0.962 231 T HN 0.428 nan 8.240 nan 0.000 0.465 232 I N 2.968 123.484 120.570 -0.089 0.000 2.385 232 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 232 I C 0.462 176.542 176.117 -0.062 0.000 0.988 232 I CA -0.837 60.348 61.300 -0.191 0.000 1.265 232 I CB 1.108 38.916 38.000 -0.320 0.000 1.388 232 I HN 0.564 nan 8.210 nan 0.000 0.480 233 H N 5.625 124.552 119.070 -0.238 0.000 2.594 233 H HA 0.320 4.876 4.556 -0.000 0.000 0.304 233 H C -1.155 174.095 175.328 -0.131 0.000 1.068 233 H CA -0.616 55.364 56.048 -0.113 0.000 1.308 233 H CB 0.859 30.597 29.762 -0.039 0.000 1.409 233 H HN 0.397 nan 8.280 nan 0.000 0.460 234 Y N 1.660 122.093 120.300 0.222 0.000 2.488 234 Y HA 0.240 4.790 4.550 -0.000 0.000 0.325 234 Y C 0.433 176.433 175.900 0.166 0.000 1.204 234 Y CA -0.864 57.336 58.100 0.168 0.000 1.229 234 Y CB 1.227 39.816 38.460 0.215 0.000 1.274 234 Y HN 0.618 nan 8.280 nan 0.000 0.493 235 N N 0.892 119.752 118.700 0.267 0.000 2.371 235 N HA 0.214 4.954 4.740 -0.000 0.000 0.291 235 N C -2.027 173.508 175.510 0.041 0.000 1.053 235 N CA -0.715 52.457 53.050 0.203 0.000 0.870 235 N CB 1.566 40.142 38.487 0.149 0.000 1.503 235 N HN 0.452 nan 8.380 nan 0.000 0.485 236 Y N 1.497 121.867 120.300 0.116 0.000 2.331 236 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 236 Y C 0.897 176.820 175.900 0.038 0.000 0.976 236 Y CA -0.674 57.473 58.100 0.079 0.000 1.137 236 Y CB 1.242 39.743 38.460 0.068 0.000 1.172 236 Y HN 0.331 nan 8.280 nan 0.000 0.478 237 M N 3.324 122.989 119.600 0.108 0.000 2.866 237 M HA 0.255 4.735 4.480 -0.000 0.000 0.319 237 M C -0.767 175.519 176.300 -0.023 0.000 1.244 237 M CA 0.011 55.313 55.300 0.004 0.000 0.974 237 M CB -0.137 32.453 32.600 -0.017 0.000 1.291 237 M HN 0.605 nan 8.290 nan 0.000 0.513 238 C N 1.812 121.160 119.300 0.080 0.000 3.008 238 C HA 0.320 4.780 4.460 -0.000 0.000 0.405 238 C C -0.394 174.702 174.990 0.176 0.000 1.046 238 C CA -1.050 58.076 59.018 0.179 0.000 1.249 238 C CB 0.346 28.205 27.740 0.198 0.000 1.656 238 C HN 0.605 nan 8.230 nan 0.000 0.517 239 N N 2.339 121.157 118.700 0.196 0.000 2.273 239 N HA 0.004 4.743 4.740 -0.000 0.000 0.227 239 N C 1.225 176.789 175.510 0.090 0.000 1.292 239 N CA 0.814 53.940 53.050 0.127 0.000 0.875 239 N CB 0.735 39.300 38.487 0.131 0.000 1.105 239 N HN 0.875 nan 8.380 nan 0.000 0.434 240 S N -1.589 114.136 115.700 0.043 0.000 2.558 240 S HA -0.055 4.415 4.470 -0.000 0.000 0.217 240 S C 1.650 176.255 174.600 0.008 0.000 0.975 240 S CA 0.298 58.510 58.200 0.020 0.000 0.912 240 S CB -0.148 63.038 63.200 -0.023 0.000 0.776 240 S HN 0.639 nan 8.310 nan 0.000 0.526 241 S N 0.591 116.301 115.700 0.017 0.000 2.458 241 S HA 0.006 4.476 4.470 -0.000 0.000 0.223 241 S C 1.702 176.296 174.600 -0.010 0.000 1.019 241 S CA 0.381 58.580 58.200 -0.001 0.000 0.937 241 S CB -1.122 62.079 63.200 0.002 0.000 0.788 241 S HN 0.579 nan 8.310 nan 0.000 0.511 242 C N 1.343 120.650 119.300 0.013 0.000 2.421 242 C HA 0.258 4.718 4.460 -0.000 0.000 0.296 242 C C 1.759 176.742 174.990 -0.012 0.000 1.470 242 C CA 0.699 59.716 59.018 -0.002 0.000 1.779 242 C CB -1.638 26.130 27.740 0.047 0.000 1.715 242 C HN 0.628 nan 8.230 nan 0.000 0.564 243 M N -1.496 118.090 119.600 -0.022 0.000 2.449 243 M HA 0.214 4.694 4.480 -0.000 0.000 0.410 243 M C 1.026 177.264 176.300 -0.103 0.000 1.079 243 M CA 0.430 55.694 55.300 -0.060 0.000 0.922 243 M CB 1.078 33.648 32.600 -0.050 0.000 1.676 243 M HN 0.270 nan 8.290 nan 0.000 0.572 244 G N -1.209 107.545 108.800 -0.077 0.000 4.616 244 G HA2 0.303 4.263 3.960 -0.000 0.000 0.214 244 G HA3 0.303 4.263 3.960 -0.000 0.000 0.214 244 G C 0.738 175.602 174.900 -0.059 0.000 0.653 244 G CA 0.284 45.330 45.100 -0.089 0.000 0.816 244 G HN 0.465 nan 8.290 nan 0.000 0.601 245 G N 1.889 110.664 108.800 -0.042 0.000 3.282 245 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.367 245 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.367 245 G C 1.412 176.297 174.900 -0.025 0.000 1.377 245 G CA 1.340 46.423 45.100 -0.029 0.000 1.254 245 G HN 0.531 nan 8.290 nan 0.000 0.717 246 M N 2.732 122.316 119.600 -0.026 0.000 2.804 246 M HA 0.069 4.549 4.480 -0.000 0.000 0.208 246 M C 1.257 177.543 176.300 -0.024 0.000 1.109 246 M CA 0.919 56.207 55.300 -0.019 0.000 1.029 246 M CB -1.758 30.831 32.600 -0.018 0.000 1.806 246 M HN 0.714 nan 8.290 nan 0.000 0.491 247 N N 1.010 119.691 118.700 -0.032 0.000 2.780 247 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 247 N C 0.532 176.010 175.510 -0.052 0.000 1.102 247 N CA 0.215 53.242 53.050 -0.039 0.000 0.697 247 N CB -0.263 38.209 38.487 -0.027 0.000 1.028 247 N HN 0.389 nan 8.380 nan 0.000 0.554 248 R N 0.161 120.618 120.500 -0.073 0.000 2.148 248 R HA 0.032 4.372 4.340 -0.000 0.000 0.227 248 R C 0.306 176.508 176.300 -0.163 0.000 1.103 248 R CA 0.941 56.981 56.100 -0.100 0.000 0.983 248 R CB 0.035 30.265 30.300 -0.117 0.000 0.874 248 R HN 0.256 nan 8.270 nan 0.000 0.451 249 R N 0.935 121.329 120.500 -0.177 0.000 2.487 249 R HA 0.307 4.646 4.340 -0.000 0.000 0.288 249 R C -2.536 173.719 176.300 -0.075 0.000 1.394 249 R CA -2.062 53.886 56.100 -0.253 0.000 1.155 249 R CB 1.638 31.664 30.300 -0.457 0.000 1.156 249 R HN 0.033 nan 8.270 nan 0.000 0.553 250 P HA 0.285 nan 4.420 nan 0.000 0.280 250 P C -0.335 177.042 177.300 0.127 0.000 1.244 250 P CA -0.473 62.643 63.100 0.027 0.000 0.784 250 P CB 1.096 32.799 31.700 0.005 0.000 0.913 251 I N 3.889 124.502 120.570 0.071 0.000 2.336 251 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 251 I C 0.285 176.366 176.117 -0.059 0.000 0.991 251 I CA -0.654 60.679 61.300 0.056 0.000 1.227 251 I CB 1.234 39.261 38.000 0.044 0.000 1.366 251 I HN 0.225 nan 8.210 nan 0.000 0.466 252 L N 5.881 127.054 121.223 -0.082 0.000 2.334 252 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 252 L C -0.236 176.500 176.870 -0.223 0.000 1.014 252 L CA 0.269 55.017 54.840 -0.153 0.000 0.815 252 L CB 1.873 43.884 42.059 -0.079 0.000 1.268 252 L HN 0.601 nan 8.230 nan 0.000 0.428 253 T N 5.637 119.932 114.554 -0.432 0.000 2.867 253 T HA 0.582 4.931 4.350 -0.000 0.000 0.282 253 T C -0.367 174.179 174.700 -0.256 0.000 1.000 253 T CA -0.230 61.605 62.100 -0.441 0.000 1.042 253 T CB 0.964 69.341 68.868 -0.819 0.000 0.973 253 T HN 0.334 nan 8.240 nan 0.000 0.465 254 I N 4.217 124.734 120.570 -0.088 0.000 2.390 254 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 254 I C -0.448 175.739 176.117 0.116 0.000 1.016 254 I CA -0.673 60.652 61.300 0.041 0.000 1.151 254 I CB 1.216 39.236 38.000 0.034 0.000 1.293 254 I HN 0.484 nan 8.210 nan 0.000 0.458 255 I N 5.888 126.605 120.570 0.245 0.000 2.301 255 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 255 I C 0.546 176.847 176.117 0.306 0.000 1.046 255 I CA 0.197 61.690 61.300 0.322 0.000 1.282 255 I CB 0.922 39.212 38.000 0.483 0.000 1.409 255 I HN 0.432 nan 8.210 nan 0.000 0.484 256 T N 7.282 121.932 114.554 0.161 0.000 2.855 256 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 256 T C -0.380 174.250 174.700 -0.116 0.000 1.007 256 T CA -0.518 61.611 62.100 0.048 0.000 1.009 256 T CB 2.188 71.079 68.868 0.037 0.000 0.983 256 T HN 0.279 nan 8.240 nan 0.000 0.455 257 L N 4.077 125.117 121.223 -0.304 0.000 2.294 257 L HA 0.535 4.874 4.340 -0.000 0.000 0.283 257 L C -0.284 176.434 176.870 -0.253 0.000 1.015 257 L CA -0.155 54.407 54.840 -0.463 0.000 0.831 257 L CB 0.463 41.958 42.059 -0.940 0.000 1.217 257 L HN 0.789 nan 8.230 nan 0.000 0.420 258 E N 1.838 121.925 120.200 -0.187 0.000 2.383 258 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 258 E C -1.320 175.215 176.600 -0.109 0.000 0.918 258 E CA -0.993 55.339 56.400 -0.114 0.000 0.764 258 E CB 1.526 31.187 29.700 -0.064 0.000 1.252 258 E HN 0.546 nan 8.360 nan 0.000 0.449 259 D N 1.113 121.465 120.400 -0.080 0.000 2.274 259 D HA -0.044 4.596 4.640 -0.000 0.000 0.256 259 D C 1.166 177.439 176.300 -0.046 0.000 1.274 259 D CA 0.204 54.164 54.000 -0.066 0.000 0.998 259 D CB 0.160 40.936 40.800 -0.041 0.000 1.139 259 D HN 0.449 nan 8.370 nan 0.000 0.540 260 S N -1.697 113.982 115.700 -0.034 0.000 2.481 260 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 260 S C 1.701 176.287 174.600 -0.023 0.000 0.996 260 S CA 0.655 58.838 58.200 -0.027 0.000 0.942 260 S CB -0.510 62.677 63.200 -0.022 0.000 0.768 260 S HN 0.358 nan 8.310 nan 0.000 0.520 261 S N 0.769 116.457 115.700 -0.020 0.000 2.425 261 S HA 0.428 4.898 4.470 -0.000 0.000 0.225 261 S C 1.408 175.997 174.600 -0.018 0.000 1.024 261 S CA 0.585 58.775 58.200 -0.016 0.000 0.951 261 S CB -0.061 63.132 63.200 -0.012 0.000 0.796 261 S HN 1.088 nan 8.310 nan 0.000 0.498 262 G N 1.962 110.749 108.800 -0.022 0.000 2.155 262 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.135 262 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.135 262 G C -0.543 174.345 174.900 -0.019 0.000 1.023 262 G CA -0.729 44.358 45.100 -0.022 0.000 0.688 262 G HN 0.339 nan 8.290 nan 0.000 0.499 263 N N 0.112 118.802 118.700 -0.017 0.000 2.487 263 N HA 0.490 5.230 4.740 -0.000 0.000 0.292 263 N C 0.092 175.599 175.510 -0.005 0.000 1.108 263 N CA -0.624 52.420 53.050 -0.009 0.000 0.956 263 N CB 2.074 40.561 38.487 0.000 0.000 1.176 263 N HN 0.239 nan 8.380 nan 0.000 0.484 264 L N 2.064 123.288 121.223 0.001 0.000 2.499 264 L HA 0.020 4.359 4.340 -0.000 0.000 0.273 264 L C 0.694 177.624 176.870 0.100 0.000 1.195 264 L CA 0.752 55.609 54.840 0.028 0.000 0.882 264 L CB 0.050 42.102 42.059 -0.010 0.000 1.133 264 L HN 0.571 nan 8.230 nan 0.000 0.483 265 L N 4.074 125.354 121.223 0.095 0.000 2.766 265 L HA 0.528 4.868 4.340 -0.000 0.000 0.241 265 L C 0.809 177.763 176.870 0.140 0.000 1.080 265 L CA 0.244 55.156 54.840 0.120 0.000 0.909 265 L CB 0.190 42.207 42.059 -0.070 0.000 1.277 265 L HN 0.760 nan 8.230 nan 0.000 0.510 266 G N 0.434 109.280 108.800 0.077 0.000 2.579 266 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 266 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 266 G C -1.846 173.160 174.900 0.176 0.000 1.484 266 G CA -0.497 44.668 45.100 0.109 0.000 0.813 266 G HN -0.049 nan 8.290 nan 0.000 0.515 267 R N 0.915 121.673 120.500 0.429 0.000 2.572 267 R HA 0.324 4.664 4.340 -0.000 0.000 0.273 267 R C -1.696 174.844 176.300 0.401 0.000 1.168 267 R CA -0.686 55.653 56.100 0.398 0.000 1.021 267 R CB 1.149 31.607 30.300 0.264 0.000 1.249 267 R HN 0.579 nan 8.270 nan 0.000 0.423 268 N N 0.661 119.610 118.700 0.416 0.000 2.453 268 N HA 0.530 5.270 4.740 -0.000 0.000 0.290 268 N C -1.436 174.255 175.510 0.302 0.000 1.250 268 N CA -0.496 52.723 53.050 0.282 0.000 0.815 268 N CB 2.283 40.858 38.487 0.148 0.000 1.381 268 N HN 0.677 nan 8.380 nan 0.000 0.510 269 S N -0.395 115.487 115.700 0.302 0.000 2.533 269 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 269 S C -1.308 173.525 174.600 0.388 0.000 1.143 269 S CA -0.925 57.448 58.200 0.287 0.000 0.891 269 S CB 0.922 64.205 63.200 0.138 0.000 1.105 269 S HN 0.445 nan 8.310 nan 0.000 0.468 270 F N -0.835 119.215 119.950 0.168 0.000 2.588 270 F HA 0.778 5.305 4.527 -0.000 0.000 0.310 270 F C -0.419 175.423 175.800 0.068 0.000 1.082 270 F CA -1.141 56.950 58.000 0.151 0.000 0.929 270 F CB 1.052 40.178 39.000 0.210 0.000 1.254 270 F HN 0.762 nan 8.300 nan 0.000 0.455 271 E N 1.576 121.793 120.200 0.029 0.000 2.366 271 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 271 E C -1.366 175.145 176.600 -0.149 0.000 1.051 271 E CA -0.546 55.790 56.400 -0.107 0.000 0.884 271 E CB 1.352 31.010 29.700 -0.069 0.000 1.006 271 E HN 0.621 nan 8.360 nan 0.000 0.417 272 V N 4.396 124.166 119.914 -0.241 0.000 2.735 272 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 272 V C -0.381 175.511 176.094 -0.337 0.000 1.061 272 V CA -0.832 61.287 62.300 -0.301 0.000 0.913 272 V CB 1.838 33.432 31.823 -0.382 0.000 1.005 272 V HN 0.661 nan 8.190 nan 0.000 0.428 273 R N 2.803 123.044 120.500 -0.432 0.000 2.500 273 R HA 0.599 4.939 4.340 -0.000 0.000 0.299 273 R C -1.846 174.304 176.300 -0.250 0.000 1.038 273 R CA -0.387 55.489 56.100 -0.372 0.000 0.903 273 R CB 1.907 31.848 30.300 -0.598 0.000 1.177 273 R HN 0.582 nan 8.270 nan 0.000 0.455 274 V N 5.447 125.276 119.914 -0.143 0.000 2.389 274 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 274 V C 0.759 176.850 176.094 -0.004 0.000 1.049 274 V CA -0.442 61.822 62.300 -0.060 0.000 0.932 274 V CB -0.153 31.675 31.823 0.009 0.000 1.011 274 V HN 0.921 nan 8.190 nan 0.000 0.475 275 C N 2.801 122.114 119.300 0.021 0.000 3.312 275 C HA 0.972 5.432 4.460 -0.000 0.000 0.368 275 C C 1.208 176.232 174.990 0.057 0.000 2.465 275 C CA 0.039 59.084 59.018 0.047 0.000 1.359 275 C CB 1.421 29.200 27.740 0.065 0.000 2.896 275 C HN 0.746 nan 8.230 nan 0.000 0.470 276 A N -1.522 121.332 122.820 0.057 0.000 2.324 276 A HA 0.461 4.781 4.320 -0.000 0.000 0.220 276 A C 0.596 178.210 177.584 0.050 0.000 1.209 276 A CA 0.349 52.417 52.037 0.052 0.000 0.918 276 A CB -0.190 18.837 19.000 0.044 0.000 0.959 276 A HN 0.927 nan 8.150 nan 0.000 0.507 277 C N 0.223 119.558 119.300 0.058 0.000 3.517 277 C HA 0.348 4.808 4.460 -0.000 0.000 0.202 277 C C -1.839 173.191 174.990 0.067 0.000 1.370 277 C CA -0.764 58.284 59.018 0.050 0.000 1.308 277 C CB 0.366 28.126 27.740 0.034 0.000 1.840 277 C HN 0.331 nan 8.230 nan 0.000 0.525 278 P HA -0.125 nan 4.420 nan 0.000 0.216 278 P C 1.702 179.001 177.300 -0.002 0.000 1.150 278 P CA 1.945 65.125 63.100 0.134 0.000 0.843 278 P CB 0.253 32.035 31.700 0.137 0.000 0.787 279 G N 0.051 108.842 108.800 -0.014 0.000 2.484 279 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 279 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 279 G C 1.716 176.560 174.900 -0.093 0.000 1.219 279 G CA 0.961 46.026 45.100 -0.059 0.000 0.791 279 G HN 0.205 nan 8.290 nan 0.000 0.550 280 R N 0.586 121.056 120.500 -0.049 0.000 2.091 280 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 280 R C 2.169 178.428 176.300 -0.069 0.000 1.136 280 R CA 2.160 58.232 56.100 -0.047 0.000 0.959 280 R CB -0.472 29.819 30.300 -0.015 0.000 0.856 280 R HN 0.347 nan 8.270 nan 0.000 0.437 281 D N -0.642 119.730 120.400 -0.046 0.000 2.144 281 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 281 D C 1.992 178.119 176.300 -0.289 0.000 0.978 281 D CA 1.057 55.045 54.000 -0.021 0.000 0.833 281 D CB -0.075 40.848 40.800 0.205 0.000 0.961 281 D HN 0.211 nan 8.370 nan 0.000 0.470 282 R N 0.733 120.852 120.500 -0.635 0.000 2.066 282 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 282 R C 2.236 178.247 176.300 -0.482 0.000 1.131 282 R CA 0.959 56.428 56.100 -1.052 0.000 0.955 282 R CB 0.003 29.761 30.300 -0.904 0.000 0.851 282 R HN 0.069 nan 8.270 nan 0.000 0.432 283 R N 0.212 120.540 120.500 -0.287 0.000 2.082 283 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 283 R C 2.349 178.571 176.300 -0.129 0.000 1.136 283 R CA 2.592 58.590 56.100 -0.170 0.000 0.935 283 R CB -0.609 29.623 30.300 -0.114 0.000 0.842 283 R HN 0.453 nan 8.270 nan 0.000 0.430 284 T N -1.441 113.050 114.554 -0.105 0.000 2.708 284 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 284 T C 1.687 176.354 174.700 -0.055 0.000 1.037 284 T CA 1.560 63.622 62.100 -0.062 0.000 1.146 284 T CB -0.412 68.435 68.868 -0.036 0.000 0.865 284 T HN 0.419 nan 8.240 nan 0.000 0.435 285 E N 1.085 121.245 120.200 -0.066 0.000 2.160 285 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 285 E C 2.391 178.969 176.600 -0.037 0.000 0.991 285 E CA 1.368 57.758 56.400 -0.016 0.000 0.810 285 E CB -0.093 29.650 29.700 0.072 0.000 0.742 285 E HN 0.735 nan 8.360 nan 0.000 0.466 286 E N 0.449 120.595 120.200 -0.091 0.000 2.112 286 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 286 E C 1.950 178.517 176.600 -0.055 0.000 0.979 286 E CA 0.317 56.670 56.400 -0.079 0.000 0.814 286 E CB 0.034 29.666 29.700 -0.113 0.000 0.762 286 E HN 0.228 nan 8.360 nan 0.000 0.460 287 E N 1.223 121.390 120.200 -0.056 0.000 2.118 287 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 287 E C 1.026 177.610 176.600 -0.027 0.000 0.992 287 E CA 0.767 57.143 56.400 -0.040 0.000 0.804 287 E CB 0.093 29.769 29.700 -0.040 0.000 0.741 287 E HN 0.126 nan 8.360 nan 0.000 0.458 288 N N 0.990 119.677 118.700 -0.021 0.000 2.535 288 N HA 0.022 4.762 4.740 -0.000 0.000 0.203 288 N C 0.069 175.573 175.510 -0.010 0.000 1.301 288 N CA 0.410 53.453 53.050 -0.012 0.000 0.859 288 N CB -0.320 38.164 38.487 -0.004 0.000 1.055 288 N HN 0.151 nan 8.380 nan 0.000 0.457 289 L N 0.000 121.214 121.223 -0.016 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 289 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502