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_P 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 0.000 174.561 174.600 -0.064 0.000 1.055 91 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 91 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 92 P HA 0.602 nan 4.420 nan 0.000 0.279 92 P C -0.290 177.000 177.300 -0.017 0.000 1.252 92 P CA -0.723 62.311 63.100 -0.111 0.000 0.811 92 P CB 0.906 32.434 31.700 -0.286 0.000 1.035 93 L N 0.801 122.058 121.223 0.056 0.000 2.439 93 L HA 0.328 4.668 4.340 0.000 0.000 0.259 93 L C 0.996 178.013 176.870 0.244 0.000 1.129 93 L CA -0.625 54.286 54.840 0.118 0.000 0.803 93 L CB 1.252 43.363 42.059 0.087 0.000 1.161 93 L HN 0.610 nan 8.230 nan 0.000 0.462 94 S N -1.299 114.525 115.700 0.207 0.000 2.509 94 S HA 0.217 4.687 4.470 0.000 0.000 0.297 94 S C 0.708 175.353 174.600 0.074 0.000 1.118 94 S CA -0.246 58.065 58.200 0.184 0.000 1.074 94 S CB 1.752 65.017 63.200 0.109 0.000 1.038 94 S HN 0.675 nan 8.310 nan 0.000 0.498 95 S N 2.163 117.872 115.700 0.014 0.000 2.453 95 S HA 0.028 4.498 4.470 0.000 0.000 0.231 95 S C 1.032 175.620 174.600 -0.019 0.000 1.005 95 S CA 0.381 58.580 58.200 -0.002 0.000 0.949 95 S CB -0.845 62.339 63.200 -0.027 0.000 0.774 95 S HN 1.110 nan 8.310 nan 0.000 0.510 96 S N 0.219 115.895 115.700 -0.039 0.000 2.672 96 S HA 0.715 5.186 4.470 0.000 0.000 0.276 96 S C -0.602 173.991 174.600 -0.012 0.000 1.207 96 S CA -0.749 57.431 58.200 -0.034 0.000 1.002 96 S CB 1.643 64.809 63.200 -0.057 0.000 0.998 96 S HN 0.269 nan 8.310 nan 0.000 0.542 97 V N 2.778 122.685 119.914 -0.011 0.000 2.637 97 V HA 0.341 4.461 4.120 0.000 0.000 0.274 97 V C -2.299 173.791 176.094 -0.006 0.000 1.004 97 V CA -1.179 61.120 62.300 -0.001 0.000 0.894 97 V CB 1.153 32.980 31.823 0.006 0.000 1.046 97 V HN 1.020 nan 8.190 nan 0.000 0.467 98 P HA 0.141 nan 4.420 nan 0.000 0.266 98 P C 0.117 177.414 177.300 -0.005 0.000 1.193 98 P CA 0.277 63.372 63.100 -0.010 0.000 0.770 98 P CB 0.794 32.486 31.700 -0.012 0.000 0.836 99 S N 1.165 116.863 115.700 -0.003 0.000 2.632 99 S HA 0.234 4.704 4.470 0.000 0.000 0.271 99 S C 0.642 175.252 174.600 0.016 0.000 1.260 99 S CA -0.640 57.561 58.200 0.003 0.000 1.010 99 S CB 1.208 64.406 63.200 -0.004 0.000 0.965 99 S HN 0.655 nan 8.310 nan 0.000 0.534 100 Q N -0.798 119.015 119.800 0.023 0.000 2.112 100 Q HA 0.245 4.585 4.340 0.000 0.000 0.222 100 Q C -0.789 175.245 176.000 0.058 0.000 0.798 100 Q CA -0.792 55.033 55.803 0.037 0.000 1.060 100 Q CB 0.123 28.874 28.738 0.023 0.000 1.184 100 Q HN 0.384 nan 8.270 nan 0.000 0.475 101 K N 2.151 122.583 120.400 0.055 0.000 2.412 101 K HA 0.147 4.467 4.320 0.000 0.000 0.284 101 K C -0.217 176.454 176.600 0.118 0.000 1.046 101 K CA 0.102 56.430 56.287 0.068 0.000 0.999 101 K CB 0.501 33.026 32.500 0.041 0.000 0.941 101 K HN 0.024 nan 8.250 nan 0.000 0.474 102 T N 3.333 117.965 114.554 0.129 0.000 2.867 102 T HA -0.031 4.319 4.350 0.000 0.000 0.297 102 T C -0.348 174.498 174.700 0.245 0.000 0.989 102 T CA 0.299 62.500 62.100 0.168 0.000 1.159 102 T CB -0.216 68.729 68.868 0.128 0.000 0.928 102 T HN 0.399 nan 8.240 nan 0.000 0.538 103 Y N 3.003 123.369 120.300 0.110 0.000 2.535 103 Y HA 0.252 4.802 4.550 0.000 0.000 0.341 103 Y C 1.061 177.054 175.900 0.155 0.000 1.041 103 Y CA -1.192 56.971 58.100 0.106 0.000 1.307 103 Y CB 0.457 38.969 38.460 0.087 0.000 1.095 103 Y HN 0.665 nan 8.280 nan 0.000 0.534 104 Q N 3.729 123.495 119.800 -0.057 0.000 2.368 104 Q HA 0.069 4.409 4.340 0.000 0.000 0.210 104 Q C 1.281 177.115 176.000 -0.277 0.000 0.982 104 Q CA 0.986 56.743 55.803 -0.077 0.000 0.884 104 Q CB 0.025 28.743 28.738 -0.033 0.000 0.933 104 Q HN 1.006 nan 8.270 nan 0.000 0.460 105 G N 0.420 108.679 108.800 -0.902 0.000 2.697 105 G HA2 -0.311 3.650 3.960 0.000 0.000 0.240 105 G HA3 -0.311 3.650 3.960 0.000 0.000 0.240 105 G C 0.375 175.048 174.900 -0.379 0.000 1.346 105 G CA -0.031 44.455 45.100 -1.024 0.000 0.887 105 G HN 0.271 nan 8.290 nan 0.000 0.569 106 S N -0.672 114.872 115.700 -0.260 0.000 2.527 106 S HA 0.141 4.612 4.470 0.000 0.000 0.222 106 S C 1.346 175.706 174.600 -0.400 0.000 0.985 106 S CA 1.588 59.604 58.200 -0.307 0.000 0.921 106 S CB -0.041 62.926 63.200 -0.389 0.000 0.772 106 S HN 0.492 nan 8.310 nan 0.000 0.529 107 Y N 0.907 121.159 120.300 -0.080 0.000 2.467 107 Y HA 0.373 4.923 4.550 0.001 0.000 0.250 107 Y C 1.467 177.367 175.900 -0.001 0.000 1.155 107 Y CA -0.353 57.725 58.100 -0.036 0.000 1.249 107 Y CB 0.017 38.446 38.460 -0.052 0.000 1.146 107 Y HN 0.231 nan 8.280 nan 0.000 0.524 108 G N 1.407 110.259 108.800 0.088 0.000 2.351 108 G HA2 -0.339 3.622 3.960 0.000 0.000 0.297 108 G HA3 -0.339 3.622 3.960 0.000 0.000 0.297 108 G C -0.352 174.636 174.900 0.148 0.000 1.054 108 G CA -0.309 44.837 45.100 0.078 0.000 1.123 108 G HN 0.280 nan 8.290 nan 0.000 0.512 109 F N 1.933 121.870 119.950 -0.022 0.000 2.472 109 F HA 0.683 5.211 4.527 0.000 0.000 0.364 109 F C 0.838 176.643 175.800 0.008 0.000 1.090 109 F CA -0.654 57.339 58.000 -0.012 0.000 1.188 109 F CB 0.503 39.472 39.000 -0.051 0.000 1.105 109 F HN 0.382 nan 8.300 nan 0.000 0.536 110 R N 5.306 125.488 120.500 -0.530 0.000 2.855 110 R HA 0.669 5.009 4.340 0.000 0.000 0.266 110 R C -1.578 174.356 176.300 -0.610 0.000 1.034 110 R CA -1.206 54.606 56.100 -0.480 0.000 0.944 110 R CB 2.161 32.323 30.300 -0.230 0.000 1.219 110 R HN 0.589 nan 8.270 nan 0.000 0.474 111 L N 0.027 120.928 121.223 -0.535 0.000 2.342 111 L HA 0.723 5.063 4.340 0.000 0.000 0.271 111 L C 0.149 176.501 176.870 -0.864 0.000 1.008 111 L CA -0.834 53.642 54.840 -0.606 0.000 0.818 111 L CB 2.280 44.029 42.059 -0.516 0.000 1.296 111 L HN 0.766 nan 8.230 nan 0.000 0.427 112 G N 1.116 109.346 108.800 -0.951 0.000 2.542 112 G HA2 0.748 4.708 3.960 0.000 0.000 0.311 112 G HA3 0.748 4.708 3.960 0.000 0.000 0.311 112 G C -1.625 172.629 174.900 -1.076 0.000 1.298 112 G CA -0.253 44.263 45.100 -0.974 0.000 0.973 112 G HN 0.243 nan 8.290 nan 0.000 0.487 113 F N 0.155 119.814 119.950 -0.485 0.000 2.565 113 F HA 0.490 5.017 4.527 0.000 0.000 0.313 113 F C -0.265 175.294 175.800 -0.401 0.000 1.091 113 F CA -0.964 56.773 58.000 -0.439 0.000 0.915 113 F CB 2.281 40.868 39.000 -0.689 0.000 1.208 113 F HN 0.143 nan 8.300 nan 0.000 0.453 114 L N 3.886 125.076 121.223 -0.055 0.000 2.361 114 L HA 0.195 4.535 4.340 0.000 0.000 0.278 114 L C 0.254 177.084 176.870 -0.067 0.000 1.113 114 L CA -0.185 54.600 54.840 -0.092 0.000 0.849 114 L CB -0.213 41.858 42.059 0.020 0.000 1.155 114 L HN 0.413 nan 8.230 nan 0.000 0.452 115 H N 3.043 122.180 119.070 0.112 0.000 3.224 115 H HA 0.095 4.652 4.556 0.000 0.000 0.265 115 H C 0.646 176.017 175.328 0.072 0.000 1.461 115 H CA -0.041 56.066 56.048 0.098 0.000 1.509 115 H CB 0.146 29.953 29.762 0.076 0.000 1.686 115 H HN 0.535 nan 8.280 nan 0.000 0.514 116 S N 1.979 117.770 115.700 0.151 0.000 2.710 116 S HA 0.192 4.662 4.470 0.000 0.000 0.224 116 S C 1.329 175.975 174.600 0.078 0.000 0.948 116 S CA 0.265 58.525 58.200 0.100 0.000 0.949 116 S CB 0.033 63.283 63.200 0.082 0.000 0.778 116 S HN 1.053 nan 8.310 nan 0.000 0.498 117 G N 1.647 110.498 108.800 0.085 0.000 2.796 117 G HA2 -0.233 3.728 3.960 0.000 0.000 0.226 117 G HA3 -0.233 3.728 3.960 0.000 0.000 0.226 117 G C 0.119 175.021 174.900 0.003 0.000 1.381 117 G CA -0.138 44.984 45.100 0.038 0.000 0.867 117 G HN 0.703 nan 8.290 nan 0.000 0.552 118 T N -2.445 112.094 114.554 -0.025 0.000 3.374 118 T HA 0.797 5.147 4.350 0.000 0.000 0.267 118 T C 0.964 175.637 174.700 -0.045 0.000 0.996 118 T CA 1.001 63.066 62.100 -0.059 0.000 0.977 118 T CB 0.355 69.168 68.868 -0.093 0.000 1.149 118 T HN 2.106 nan 8.240 nan 0.000 0.517 119 A N 2.264 125.072 122.820 -0.021 0.000 2.523 119 A HA 0.667 4.987 4.320 0.000 0.000 0.251 119 A C 1.394 178.971 177.584 -0.013 0.000 1.706 119 A CA -0.136 51.894 52.037 -0.013 0.000 0.847 119 A CB 0.330 19.330 19.000 0.000 0.000 1.571 119 A HN 0.381 nan 8.150 nan 0.000 0.625 120 K N -0.726 119.673 120.400 -0.002 0.000 2.306 120 K HA 0.077 4.397 4.320 0.000 0.000 0.200 120 K C 1.839 178.447 176.600 0.013 0.000 1.083 120 K CA 1.150 57.438 56.287 0.003 0.000 0.959 120 K CB -0.066 32.437 32.500 0.004 0.000 0.994 120 K HN 0.595 nan 8.250 nan 0.000 0.492 121 S N 0.568 116.277 115.700 0.015 0.000 2.660 121 S HA 0.063 4.533 4.470 0.000 0.000 0.223 121 S C 0.719 175.335 174.600 0.027 0.000 0.963 121 S CA -0.513 57.700 58.200 0.021 0.000 0.932 121 S CB -0.831 62.380 63.200 0.019 0.000 0.775 121 S HN -0.094 nan 8.310 nan 0.000 0.531 122 V N 1.875 121.805 119.914 0.026 0.000 3.230 122 V HA 0.015 4.135 4.120 0.000 0.000 0.302 122 V C 1.446 177.568 176.094 0.048 0.000 1.158 122 V CA 0.955 63.277 62.300 0.035 0.000 1.279 122 V CB 0.465 32.307 31.823 0.031 0.000 0.983 122 V HN 0.570 nan 8.190 nan 0.000 0.506 123 T N -0.072 114.517 114.554 0.057 0.000 3.115 123 T HA 0.148 4.498 4.350 0.000 0.000 0.256 123 T C 0.018 174.771 174.700 0.089 0.000 0.970 123 T CA 0.458 62.597 62.100 0.066 0.000 1.010 123 T CB 0.552 69.451 68.868 0.052 0.000 1.151 123 T HN 0.706 nan 8.240 nan 0.000 0.479 124 C N 2.435 121.793 119.300 0.096 0.000 2.727 124 C HA 0.724 5.184 4.460 0.000 0.000 0.369 124 C C -0.286 174.782 174.990 0.130 0.000 1.067 124 C CA -0.352 58.741 59.018 0.126 0.000 1.273 124 C CB 0.096 27.916 27.740 0.133 0.000 1.778 124 C HN 0.418 nan 8.230 nan 0.000 0.467 125 T N 3.304 117.949 114.554 0.151 0.000 2.883 125 T HA 0.777 5.127 4.350 0.000 0.000 0.284 125 T C -1.788 173.033 174.700 0.202 0.000 1.041 125 T CA -0.233 61.955 62.100 0.147 0.000 1.007 125 T CB 1.728 70.640 68.868 0.074 0.000 1.220 125 T HN 0.775 nan 8.240 nan 0.000 0.552 126 Y N 0.581 120.897 120.300 0.026 0.000 2.504 126 Y HA 0.591 5.141 4.550 0.000 0.000 0.344 126 Y C -0.723 175.181 175.900 0.007 0.000 1.023 126 Y CA -0.783 57.283 58.100 -0.056 0.000 1.020 126 Y CB 2.166 40.494 38.460 -0.219 0.000 1.282 126 Y HN 0.544 nan 8.280 nan 0.000 0.454 127 S N 7.699 122.965 115.700 -0.723 0.000 2.577 127 S HA 0.403 4.874 4.470 0.000 0.000 0.294 127 S C -2.367 171.829 174.600 -0.673 0.000 1.161 127 S CA -1.655 56.255 58.200 -0.484 0.000 1.143 127 S CB 0.996 64.052 63.200 -0.240 0.000 0.991 127 S HN 0.591 nan 8.310 nan 0.000 0.475 128 P HA -0.120 nan 4.420 nan 0.000 0.217 128 P C 1.403 178.652 177.300 -0.085 0.000 1.151 128 P CA 1.521 64.574 63.100 -0.078 0.000 0.849 128 P CB 0.117 31.892 31.700 0.124 0.000 0.787 129 A N -1.920 120.842 122.820 -0.096 0.000 2.070 129 A HA -0.108 4.212 4.320 0.000 0.000 0.220 129 A C 1.788 179.337 177.584 -0.059 0.000 1.159 129 A CA 1.489 53.492 52.037 -0.058 0.000 0.656 129 A CB -1.037 17.931 19.000 -0.054 0.000 0.800 129 A HN 0.137 nan 8.150 nan 0.000 0.453 130 L N -1.545 119.614 121.223 -0.106 0.000 2.749 130 L HA 0.262 4.602 4.340 0.000 0.000 0.242 130 L C 0.894 177.710 176.870 -0.091 0.000 1.103 130 L CA 0.675 55.475 54.840 -0.067 0.000 0.906 130 L CB -0.543 41.512 42.059 -0.006 0.000 1.228 130 L HN 0.633 nan 8.230 nan 0.000 0.517 131 N N 0.687 119.263 118.700 -0.206 0.000 2.725 131 N HA -0.258 4.482 4.740 0.000 0.000 0.249 131 N C 0.136 175.606 175.510 -0.065 0.000 1.103 131 N CA 0.408 53.404 53.050 -0.089 0.000 0.707 131 N CB -0.359 38.195 38.487 0.112 0.000 1.043 131 N HN 0.274 nan 8.380 nan 0.000 0.553 132 K N 1.236 121.490 120.400 -0.244 0.000 2.376 132 K HA 0.332 4.653 4.320 0.000 0.000 0.257 132 K C -0.431 176.097 176.600 -0.120 0.000 0.939 132 K CA -0.639 55.564 56.287 -0.140 0.000 0.809 132 K CB 1.142 33.540 32.500 -0.170 0.000 1.121 132 K HN 0.225 nan 8.250 nan 0.000 0.425 133 M N 5.546 125.130 119.600 -0.027 0.000 2.080 133 M HA 0.323 4.803 4.480 0.000 0.000 0.350 133 M C -1.597 174.681 176.300 -0.037 0.000 1.173 133 M CA -0.521 54.814 55.300 0.059 0.000 1.052 133 M CB 0.311 32.950 32.600 0.065 0.000 1.577 133 M HN 0.434 nan 8.290 nan 0.000 0.455 134 F N 5.544 125.470 119.950 -0.041 0.000 2.405 134 F HA 0.492 5.019 4.527 0.000 0.000 0.355 134 F C 0.518 176.316 175.800 -0.003 0.000 1.121 134 F CA -0.598 57.382 58.000 -0.034 0.000 1.112 134 F CB 0.640 39.619 39.000 -0.035 0.000 1.126 134 F HN 0.753 nan 8.300 nan 0.000 0.481 135 C N 1.156 120.525 119.300 0.114 0.000 3.321 135 C HA 0.760 5.221 4.460 0.000 0.000 0.363 135 C C -0.877 174.168 174.990 0.092 0.000 1.705 135 C CA -1.003 58.083 59.018 0.113 0.000 1.298 135 C CB 1.595 29.407 27.740 0.120 0.000 2.086 135 C HN 0.753 nan 8.230 nan 0.000 0.438 136 Q N 0.411 120.269 119.800 0.098 0.000 2.297 136 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 136 Q C -0.762 175.293 176.000 0.092 0.000 1.045 136 Q CA -0.778 55.075 55.803 0.084 0.000 0.861 136 Q CB 1.920 30.703 28.738 0.075 0.000 1.344 136 Q HN 0.673 nan 8.270 nan 0.000 0.452 137 L N 1.758 123.025 121.223 0.072 0.000 2.543 137 L HA 0.008 4.348 4.340 0.000 0.000 0.285 137 L C 0.131 177.036 176.870 0.058 0.000 1.236 137 L CA 1.383 56.256 54.840 0.055 0.000 0.871 137 L CB -0.043 42.032 42.059 0.026 0.000 1.121 137 L HN 0.880 nan 8.230 nan 0.000 0.501 138 A N 2.790 125.643 122.820 0.054 0.000 2.409 138 A HA -0.209 4.111 4.320 0.000 0.000 0.290 138 A C 0.404 178.028 177.584 0.066 0.000 1.440 138 A CA 1.246 53.313 52.037 0.050 0.000 0.775 138 A CB -1.728 17.279 19.000 0.012 0.000 1.069 138 A HN 0.585 nan 8.150 nan 0.000 0.389 139 K N -0.298 120.163 120.400 0.101 0.000 2.340 139 K HA 0.550 4.870 4.320 0.000 0.000 0.244 139 K C 0.045 176.704 176.600 0.099 0.000 0.973 139 K CA -0.533 55.804 56.287 0.084 0.000 0.828 139 K CB 1.352 33.903 32.500 0.083 0.000 1.226 139 K HN 0.268 nan 8.250 nan 0.000 0.437 140 T N 1.210 115.787 114.554 0.039 0.000 2.817 140 T HA 0.084 4.435 4.350 0.000 0.000 0.295 140 T C -0.110 174.623 174.700 0.056 0.000 0.958 140 T CA 0.161 62.255 62.100 -0.009 0.000 1.157 140 T CB -0.352 68.403 68.868 -0.189 0.000 0.898 140 T HN 0.375 nan 8.240 nan 0.000 0.536 141 C N 8.006 127.402 119.300 0.160 0.000 2.335 141 C HA 0.374 4.834 4.460 0.000 0.000 0.318 141 C C -2.051 173.108 174.990 0.281 0.000 1.150 141 C CA -1.780 57.391 59.018 0.256 0.000 1.466 141 C CB 0.496 28.496 27.740 0.434 0.000 2.024 141 C HN 0.648 nan 8.230 nan 0.000 0.429 142 P HA 0.202 nan 4.420 nan 0.000 0.276 142 P C -0.766 176.644 177.300 0.184 0.000 1.264 142 P CA 0.411 63.659 63.100 0.247 0.000 0.769 142 P CB 1.036 32.846 31.700 0.184 0.000 0.840 143 V N 5.357 125.371 119.914 0.168 0.000 2.407 143 V HA 0.223 4.343 4.120 0.000 0.000 0.291 143 V C 0.441 176.518 176.094 -0.029 0.000 1.018 143 V CA -0.558 61.753 62.300 0.019 0.000 0.842 143 V CB 1.518 33.504 31.823 0.272 0.000 0.996 143 V HN 0.466 nan 8.190 nan 0.000 0.426 144 Q N 4.165 123.873 119.800 -0.154 0.000 2.261 144 Q HA 0.558 4.898 4.340 0.000 0.000 0.252 144 Q C -1.285 174.783 176.000 0.112 0.000 0.915 144 Q CA -0.782 55.043 55.803 0.037 0.000 0.915 144 Q CB 1.866 30.767 28.738 0.271 0.000 1.204 144 Q HN 0.446 nan 8.270 nan 0.000 0.421 145 L N 2.900 124.221 121.223 0.164 0.000 2.264 145 L HA 0.321 4.661 4.340 0.000 0.000 0.287 145 L C -1.254 175.741 176.870 0.208 0.000 1.039 145 L CA 0.006 54.972 54.840 0.209 0.000 0.829 145 L CB 0.203 42.447 42.059 0.309 0.000 1.211 145 L HN 0.532 nan 8.230 nan 0.000 0.427 146 W N 4.353 125.562 121.300 -0.153 0.000 2.376 146 W HA 0.705 5.365 4.660 0.000 0.000 0.312 146 W C -0.260 176.235 176.519 -0.040 0.000 1.060 146 W CA -0.784 56.505 57.345 -0.094 0.000 1.221 146 W CB 1.575 30.948 29.460 -0.145 0.000 1.281 146 W HN 0.185 nan 8.180 nan 0.000 0.456 147 V N 4.404 124.429 119.914 0.184 0.000 2.876 147 V HA 0.354 4.474 4.120 0.000 0.000 0.312 147 V C 0.273 176.449 176.094 0.137 0.000 1.085 147 V CA -0.494 61.912 62.300 0.177 0.000 0.945 147 V CB 2.335 34.251 31.823 0.156 0.000 1.017 147 V HN 0.579 nan 8.190 nan 0.000 0.428 148 D N 2.364 122.847 120.400 0.138 0.000 2.120 148 D HA 0.022 4.662 4.640 0.000 0.000 0.202 148 D C 0.654 177.016 176.300 0.102 0.000 0.972 148 D CA 1.673 55.735 54.000 0.104 0.000 0.837 148 D CB 0.232 41.082 40.800 0.082 0.000 0.989 148 D HN 0.710 nan 8.370 nan 0.000 0.469 149 S N 0.542 116.333 115.700 0.151 0.000 2.707 149 S HA 0.295 4.766 4.470 0.000 0.000 0.312 149 S C -0.007 174.731 174.600 0.230 0.000 1.116 149 S CA -0.918 57.384 58.200 0.170 0.000 1.078 149 S CB 1.219 64.512 63.200 0.156 0.000 0.997 149 S HN 0.105 nan 8.310 nan 0.000 0.477 150 T N 2.124 116.768 114.554 0.149 0.000 2.709 150 T HA 0.175 4.526 4.350 0.000 0.000 0.269 150 T C -2.208 172.532 174.700 0.067 0.000 1.008 150 T CA -0.427 61.755 62.100 0.137 0.000 1.194 150 T CB -0.873 68.070 68.868 0.125 0.000 0.986 150 T HN 0.404 nan 8.240 nan 0.000 0.508 151 P HA 0.229 nan 4.420 nan 0.000 0.272 151 P C -1.895 175.310 177.300 -0.157 0.000 1.254 151 P CA -1.296 61.446 63.100 -0.597 0.000 0.795 151 P CB -0.303 30.804 31.700 -0.987 0.000 1.022 152 P HA 0.153 nan 4.420 nan 0.000 0.273 152 P C -2.450 174.845 177.300 -0.008 0.000 1.250 152 P CA -1.099 61.992 63.100 -0.015 0.000 0.793 152 P CB -0.912 30.796 31.700 0.012 0.000 1.011 153 P HA 0.118 nan 4.420 nan 0.000 0.275 153 P C 0.691 177.989 177.300 -0.003 0.000 1.228 153 P CA 0.459 63.559 63.100 0.000 0.000 0.786 153 P CB 0.375 32.070 31.700 -0.008 0.000 0.927 154 G N 1.032 109.831 108.800 -0.002 0.000 2.175 154 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 154 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 154 G C 0.237 175.133 174.900 -0.005 0.000 0.982 154 G CA 0.056 45.151 45.100 -0.007 0.000 0.641 154 G HN 0.671 nan 8.290 nan 0.000 0.527 155 T N 1.193 115.752 114.554 0.008 0.000 2.884 155 T HA 0.605 4.955 4.350 0.000 0.000 0.298 155 T C 0.618 175.335 174.700 0.028 0.000 0.998 155 T CA 0.244 62.332 62.100 -0.020 0.000 1.124 155 T CB 1.200 70.019 68.868 -0.083 0.000 0.931 155 T HN 0.487 nan 8.240 nan 0.000 0.531 156 R N 0.996 121.483 120.500 -0.022 0.000 2.892 156 R HA 0.698 5.039 4.340 0.000 0.000 0.265 156 R C -1.173 175.110 176.300 -0.029 0.000 1.025 156 R CA -0.816 55.285 56.100 0.001 0.000 0.982 156 R CB 1.548 31.840 30.300 -0.013 0.000 1.185 156 R HN 0.382 nan 8.270 nan 0.000 0.484 157 V N 1.796 121.723 119.914 0.021 0.000 2.304 157 V HA 0.420 4.540 4.120 0.000 0.000 0.278 157 V C -0.137 176.004 176.094 0.078 0.000 1.018 157 V CA -0.690 61.637 62.300 0.045 0.000 0.814 157 V CB 0.913 32.819 31.823 0.137 0.000 1.021 157 V HN 0.531 nan 8.190 nan 0.000 0.440 158 R N 3.424 123.953 120.500 0.047 0.000 2.297 158 R HA 0.724 5.065 4.340 0.000 0.000 0.308 158 R C -0.162 176.185 176.300 0.079 0.000 1.029 158 R CA -0.255 55.878 56.100 0.055 0.000 0.929 158 R CB 1.275 31.587 30.300 0.021 0.000 1.046 158 R HN 0.770 nan 8.270 nan 0.000 0.461 159 A N 6.162 129.027 122.820 0.074 0.000 2.267 159 A HA 0.396 4.716 4.320 0.000 0.000 0.315 159 A C -0.701 176.864 177.584 -0.032 0.000 1.297 159 A CA -0.667 51.359 52.037 -0.019 0.000 0.865 159 A CB 0.774 19.679 19.000 -0.158 0.000 1.165 159 A HN 0.822 nan 8.150 nan 0.000 0.513 160 M N 2.988 122.560 119.600 -0.046 0.000 2.602 160 M HA 0.767 5.248 4.480 0.000 0.000 0.312 160 M C -0.715 175.531 176.300 -0.090 0.000 1.181 160 M CA -0.562 54.712 55.300 -0.044 0.000 0.910 160 M CB 2.038 34.624 32.600 -0.023 0.000 1.723 160 M HN 0.729 nan 8.290 nan 0.000 0.459 161 A N 4.596 127.356 122.820 -0.100 0.000 2.355 161 A HA 0.857 5.177 4.320 0.000 0.000 0.317 161 A C -1.068 176.397 177.584 -0.198 0.000 1.094 161 A CA -0.750 51.197 52.037 -0.149 0.000 0.764 161 A CB 0.884 19.807 19.000 -0.128 0.000 1.230 161 A HN 0.951 nan 8.150 nan 0.000 0.448 162 I N -2.289 118.147 120.570 -0.222 0.000 3.264 162 I HA 0.707 4.878 4.170 0.000 0.000 0.315 162 I C -1.544 174.410 176.117 -0.271 0.000 1.154 162 I CA -1.216 59.944 61.300 -0.233 0.000 0.962 162 I CB 1.579 39.521 38.000 -0.097 0.000 1.265 162 I HN 0.489 nan 8.210 nan 0.000 0.463 163 Y N 1.630 121.925 120.300 -0.008 0.000 2.313 163 Y HA 0.340 4.890 4.550 0.000 0.000 0.332 163 Y C 1.393 177.291 175.900 -0.002 0.000 1.071 163 Y CA -0.317 57.786 58.100 0.005 0.000 1.169 163 Y CB 1.514 40.004 38.460 0.049 0.000 1.192 163 Y HN 0.631 nan 8.280 nan 0.000 0.487 164 K N 1.824 122.313 120.400 0.147 0.000 2.097 164 K HA -0.140 4.180 4.320 0.000 0.000 0.206 164 K C -0.133 176.503 176.600 0.060 0.000 1.049 164 K CA 1.138 57.466 56.287 0.068 0.000 0.933 164 K CB 0.123 32.646 32.500 0.038 0.000 0.717 164 K HN 0.731 nan 8.250 nan 0.000 0.442 165 Q N 0.731 120.576 119.800 0.075 0.000 2.314 165 Q HA 0.013 4.353 4.340 0.000 0.000 0.258 165 Q C 0.997 176.978 176.000 -0.032 0.000 0.954 165 Q CA -0.039 55.763 55.803 -0.002 0.000 0.890 165 Q CB 1.534 30.246 28.738 -0.042 0.000 1.210 165 Q HN 0.310 nan 8.270 nan 0.000 0.410 166 S N 1.847 117.511 115.700 -0.060 0.000 2.423 166 S HA -0.202 4.268 4.470 0.000 0.000 0.231 166 S C 1.492 176.029 174.600 -0.105 0.000 1.014 166 S CA 0.865 59.032 58.200 -0.055 0.000 0.965 166 S CB -0.032 63.141 63.200 -0.045 0.000 0.785 166 S HN 0.673 nan 8.310 nan 0.000 0.495 167 Q N 1.533 121.189 119.800 -0.240 0.000 2.224 167 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 167 Q C 0.514 176.320 176.000 -0.324 0.000 0.970 167 Q CA 1.469 57.062 55.803 -0.351 0.000 0.865 167 Q CB -0.784 27.611 28.738 -0.571 0.000 0.922 167 Q HN 0.896 nan 8.270 nan 0.000 0.445 168 H N -0.955 118.091 119.070 -0.040 0.000 2.512 168 H HA 0.346 4.902 4.556 0.001 0.000 0.276 168 H C 1.355 176.714 175.328 0.052 0.000 1.126 168 H CA -0.267 55.737 56.048 -0.073 0.000 1.060 168 H CB 0.504 30.107 29.762 -0.264 0.000 1.646 168 H HN 0.049 nan 8.280 nan 0.000 0.571 169 M N 0.816 120.494 119.600 0.131 0.000 2.254 169 M HA -0.113 4.367 4.480 0.000 0.000 0.265 169 M C 1.776 178.157 176.300 0.136 0.000 1.066 169 M CA 1.539 56.927 55.300 0.147 0.000 1.123 169 M CB 0.183 32.825 32.600 0.069 0.000 1.388 169 M HN 0.343 nan 8.290 nan 0.000 0.425 170 T N -2.127 112.491 114.554 0.107 0.000 2.995 170 T HA -0.033 4.318 4.350 0.000 0.000 0.269 170 T C 0.758 175.531 174.700 0.121 0.000 1.091 170 T CA 0.215 62.370 62.100 0.093 0.000 1.128 170 T CB -0.399 68.511 68.868 0.070 0.000 0.891 170 T HN 0.446 nan 8.240 nan 0.000 0.492 171 E N 1.679 121.975 120.200 0.159 0.000 2.376 171 E HA 0.252 4.602 4.350 0.000 0.000 0.266 171 E C -0.668 176.068 176.600 0.228 0.000 1.009 171 E CA -0.435 56.065 56.400 0.167 0.000 0.902 171 E CB 0.698 30.468 29.700 0.116 0.000 0.972 171 E HN 0.108 nan 8.360 nan 0.000 0.439 172 V N 4.915 124.901 119.914 0.121 0.000 2.572 172 V HA -0.008 4.112 4.120 0.000 0.000 0.291 172 V C 0.238 176.326 176.094 -0.010 0.000 1.039 172 V CA -0.376 61.930 62.300 0.011 0.000 1.055 172 V CB 1.192 32.965 31.823 -0.083 0.000 0.969 172 V HN 0.441 nan 8.190 nan 0.000 0.482 173 V N 7.709 127.512 119.914 -0.185 0.000 2.427 173 V HA 0.388 4.508 4.120 0.000 0.000 0.268 173 V C 0.567 176.542 176.094 -0.197 0.000 1.046 173 V CA -0.058 62.063 62.300 -0.299 0.000 0.970 173 V CB 0.004 31.521 31.823 -0.511 0.000 1.001 173 V HN 1.062 nan 8.190 nan 0.000 0.476 174 R N 4.343 124.800 120.500 -0.072 0.000 2.906 174 R HA 0.700 5.040 4.340 0.000 0.000 0.258 174 R C -0.820 175.520 176.300 0.065 0.000 1.156 174 R CA -1.266 54.828 56.100 -0.010 0.000 0.996 174 R CB 1.754 32.040 30.300 -0.023 0.000 1.259 174 R HN 0.416 nan 8.270 nan 0.000 0.462 175 R N 0.244 120.804 120.500 0.099 0.000 2.531 175 R HA 0.267 4.608 4.340 0.000 0.000 0.273 175 R C 0.392 176.767 176.300 0.125 0.000 1.070 175 R CA -0.452 55.718 56.100 0.117 0.000 1.112 175 R CB 0.499 30.869 30.300 0.117 0.000 1.049 175 R HN 0.777 nan 8.270 nan 0.000 0.508 176 C N 0.879 120.275 119.300 0.160 0.000 2.727 176 C HA 0.169 4.630 4.460 0.000 0.000 0.401 176 C C -1.133 173.927 174.990 0.117 0.000 1.294 176 C CA -1.428 57.672 59.018 0.138 0.000 2.134 176 C CB 0.378 28.218 27.740 0.167 0.000 2.724 176 C HN 0.627 nan 8.230 nan 0.000 0.677 177 P HA -0.197 nan 4.420 nan 0.000 0.216 177 P C 1.661 179.020 177.300 0.100 0.000 1.153 177 P CA 2.132 65.278 63.100 0.076 0.000 0.858 177 P CB -0.400 31.332 31.700 0.053 0.000 0.789 178 H N -0.947 118.104 119.070 -0.031 0.000 2.253 178 H HA -0.173 4.383 4.556 0.000 0.000 0.296 178 H C 1.843 177.139 175.328 -0.053 0.000 1.074 178 H CA 1.805 57.800 56.048 -0.088 0.000 1.263 178 H CB -0.543 29.091 29.762 -0.213 0.000 1.363 178 H HN 0.222 nan 8.280 nan 0.000 0.489 179 H N -0.050 118.909 119.070 -0.185 0.000 2.456 179 H HA -0.109 4.448 4.556 0.000 0.000 0.296 179 H C 2.087 177.343 175.328 -0.119 0.000 1.079 179 H CA 1.260 57.151 56.048 -0.261 0.000 1.322 179 H CB 0.114 29.811 29.762 -0.107 0.000 1.388 179 H HN 0.692 nan 8.280 nan 0.000 0.538 180 E N 1.010 121.253 120.200 0.071 0.000 2.511 180 E HA -0.050 4.300 4.350 0.000 0.000 0.196 180 E C 1.248 177.862 176.600 0.023 0.000 1.066 180 E CA 0.282 56.714 56.400 0.052 0.000 0.871 180 E CB 0.272 30.012 29.700 0.068 0.000 0.863 180 E HN 0.379 nan 8.360 nan 0.000 0.520 181 R N -0.231 120.270 120.500 0.002 0.000 2.543 181 R HA 0.281 4.621 4.340 0.000 0.000 0.323 181 R C -0.194 176.097 176.300 -0.016 0.000 1.002 181 R CA -0.430 55.673 56.100 0.005 0.000 1.106 181 R CB 0.458 30.777 30.300 0.032 0.000 1.280 181 R HN 0.141 nan 8.270 nan 0.000 0.549 182 C N 0.300 119.572 119.300 -0.047 0.000 2.470 182 C HA 0.215 4.675 4.460 0.000 0.000 0.350 182 C C 1.385 176.365 174.990 -0.015 0.000 1.341 182 C CA -0.130 58.861 59.018 -0.044 0.000 2.440 182 C CB 1.395 29.100 27.740 -0.059 0.000 2.295 182 C HN 0.327 nan 8.230 nan 0.000 0.645 183 S N 0.946 116.642 115.700 -0.006 0.000 2.738 183 S HA 0.098 4.569 4.470 0.000 0.000 0.227 183 S C 0.166 174.763 174.600 -0.004 0.000 1.311 183 S CA -0.185 58.013 58.200 -0.003 0.000 1.249 183 S CB -0.557 62.646 63.200 0.004 0.000 1.030 183 S HN 0.853 nan 8.310 nan 0.000 0.512 184 D N -0.518 119.876 120.400 -0.011 0.000 2.431 184 D HA 0.087 4.727 4.640 0.000 0.000 0.213 184 D C 0.422 176.707 176.300 -0.026 0.000 1.130 184 D CA -0.245 53.747 54.000 -0.013 0.000 0.834 184 D CB 0.012 40.805 40.800 -0.012 0.000 0.985 184 D HN 0.157 nan 8.370 nan 0.000 0.504 185 S N 1.440 117.120 115.700 -0.034 0.000 2.509 185 S HA -0.040 4.430 4.470 0.000 0.000 0.287 185 S C 1.100 175.673 174.600 -0.045 0.000 1.248 185 S CA -0.212 57.956 58.200 -0.054 0.000 1.089 185 S CB 0.260 63.426 63.200 -0.055 0.000 0.900 185 S HN 0.347 nan 8.310 nan 0.000 0.496 186 D N 4.030 124.399 120.400 -0.053 0.000 2.363 186 D HA 0.085 4.725 4.640 0.000 0.000 0.226 186 D C 1.354 177.634 176.300 -0.033 0.000 1.020 186 D CA 0.855 54.837 54.000 -0.030 0.000 0.892 186 D CB -0.294 40.497 40.800 -0.015 0.000 0.900 186 D HN 0.844 nan 8.370 nan 0.000 0.531 187 G N 0.846 109.613 108.800 -0.055 0.000 2.490 187 G HA2 -0.323 3.637 3.960 0.000 0.000 0.214 187 G HA3 -0.323 3.637 3.960 0.000 0.000 0.214 187 G C 1.081 175.941 174.900 -0.066 0.000 1.151 187 G CA 0.259 45.329 45.100 -0.049 0.000 0.684 187 G HN 0.365 nan 8.290 nan 0.000 0.518 188 L N 1.372 122.561 121.223 -0.057 0.000 2.084 188 L HA 0.536 4.877 4.340 0.000 0.000 0.202 188 L C 2.129 178.855 176.870 -0.240 0.000 1.074 188 L CA 0.913 55.730 54.840 -0.038 0.000 0.757 188 L CB -0.584 41.535 42.059 0.100 0.000 0.918 188 L HN 0.520 nan 8.230 nan 0.000 0.444 189 A N 0.911 123.455 122.820 -0.460 0.000 2.492 189 A HA 0.346 4.667 4.320 0.000 0.000 0.254 189 A C -2.245 174.930 177.584 -0.681 0.000 1.091 189 A CA -1.008 50.356 52.037 -1.120 0.000 0.768 189 A CB -0.560 17.922 19.000 -0.864 0.000 1.028 189 A HN -0.012 nan 8.150 nan 0.000 0.498 190 P HA 0.100 nan 4.420 nan 0.000 0.269 190 P C -1.747 175.421 177.300 -0.219 0.000 1.215 190 P CA -1.085 61.773 63.100 -0.404 0.000 0.780 190 P CB 0.331 31.782 31.700 -0.416 0.000 0.898 191 P HA -0.131 nan 4.420 nan 0.000 0.230 191 P C 0.383 177.705 177.300 0.036 0.000 1.158 191 P CA 1.424 64.504 63.100 -0.034 0.000 0.769 191 P CB 0.209 31.895 31.700 -0.022 0.000 0.807 192 Q N -1.823 118.032 119.800 0.092 0.000 2.356 192 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 192 Q C 0.755 176.889 176.000 0.222 0.000 0.901 192 Q CA 0.158 56.059 55.803 0.163 0.000 0.938 192 Q CB -0.514 28.350 28.738 0.210 0.000 1.081 192 Q HN 0.497 nan 8.270 nan 0.000 0.517 193 H N 0.890 119.961 119.070 0.002 0.000 2.767 193 H HA 0.063 4.619 4.556 0.000 0.000 0.316 193 H C 0.693 176.050 175.328 0.048 0.000 1.059 193 H CA -0.044 56.032 56.048 0.047 0.000 1.461 193 H CB 1.493 31.215 29.762 -0.067 0.000 1.475 193 H HN 0.183 nan 8.280 nan 0.000 0.531 194 L N 4.503 125.802 121.223 0.127 0.000 2.095 194 L HA 0.070 4.411 4.340 0.000 0.000 0.204 194 L C 0.518 177.403 176.870 0.025 0.000 1.080 194 L CA 1.051 55.940 54.840 0.081 0.000 0.759 194 L CB 0.264 42.363 42.059 0.068 0.000 0.914 194 L HN 0.499 nan 8.230 nan 0.000 0.439 195 I N 0.785 121.359 120.570 0.007 0.000 2.331 195 I HA 0.222 4.392 4.170 0.000 0.000 0.292 195 I C -0.162 176.037 176.117 0.136 0.000 0.998 195 I CA -0.200 61.030 61.300 -0.117 0.000 1.267 195 I CB 1.222 39.125 38.000 -0.161 0.000 1.386 195 I HN 0.117 nan 8.210 nan 0.000 0.476 196 R N 4.185 124.755 120.500 0.116 0.000 2.750 196 R HA 0.697 5.037 4.340 0.000 0.000 0.281 196 R C -1.404 175.055 176.300 0.265 0.000 0.972 196 R CA -0.890 55.378 56.100 0.281 0.000 0.912 196 R CB 2.918 33.315 30.300 0.162 0.000 1.187 196 R HN 0.329 nan 8.270 nan 0.000 0.464 197 V N 2.031 122.083 119.914 0.231 0.000 2.370 197 V HA 0.218 4.338 4.120 0.000 0.000 0.283 197 V C -0.162 175.962 176.094 0.050 0.000 1.023 197 V CA -0.477 61.849 62.300 0.044 0.000 0.857 197 V CB 1.408 33.183 31.823 -0.079 0.000 0.985 197 V HN 0.702 nan 8.190 nan 0.000 0.443 198 E N 3.885 124.105 120.200 0.033 0.000 2.113 198 E HA 0.536 4.886 4.350 0.000 0.000 0.273 198 E C 0.628 177.260 176.600 0.053 0.000 0.924 198 E CA 0.279 56.717 56.400 0.062 0.000 0.764 198 E CB 1.174 30.926 29.700 0.087 0.000 1.104 198 E HN 0.988 nan 8.360 nan 0.000 0.406 199 G N 4.490 113.306 108.800 0.027 0.000 2.164 199 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 199 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 199 G C -0.314 174.557 174.900 -0.049 0.000 1.031 199 G CA 0.012 45.114 45.100 0.002 0.000 0.730 199 G HN 0.553 nan 8.290 nan 0.000 0.501 200 N N 0.346 119.016 118.700 -0.049 0.000 2.707 200 N HA 0.262 5.002 4.740 0.000 0.000 0.249 200 N C 1.668 177.147 175.510 -0.051 0.000 1.299 200 N CA -0.459 52.549 53.050 -0.071 0.000 0.769 200 N CB 0.408 38.832 38.487 -0.105 0.000 1.236 200 N HN 0.129 nan 8.380 nan 0.000 0.524 201 L N 0.881 122.081 121.223 -0.037 0.000 2.211 201 L HA -0.180 4.161 4.340 0.000 0.000 0.216 201 L C 1.583 178.435 176.870 -0.029 0.000 1.092 201 L CA 1.297 56.123 54.840 -0.024 0.000 0.767 201 L CB -0.160 41.885 42.059 -0.023 0.000 0.894 201 L HN 0.244 nan 8.230 nan 0.000 0.437 202 R N -0.151 120.322 120.500 -0.046 0.000 2.555 202 R HA 0.161 4.501 4.340 0.000 0.000 0.272 202 R C 0.107 176.366 176.300 -0.068 0.000 1.089 202 R CA -0.300 55.770 56.100 -0.049 0.000 1.126 202 R CB 0.177 30.446 30.300 -0.052 0.000 1.250 202 R HN 0.100 nan 8.270 nan 0.000 0.551 203 V N 0.983 120.848 119.914 -0.082 0.000 2.775 203 V HA 0.103 4.223 4.120 0.000 0.000 0.299 203 V C -0.150 175.834 176.094 -0.183 0.000 1.062 203 V CA 0.030 62.234 62.300 -0.159 0.000 1.063 203 V CB 1.470 33.182 31.823 -0.184 0.000 0.994 203 V HN 0.294 nan 8.190 nan 0.000 0.483 204 E N 4.260 124.287 120.200 -0.289 0.000 2.292 204 E HA 0.423 4.773 4.350 0.000 0.000 0.272 204 E C -2.083 174.313 176.600 -0.341 0.000 0.881 204 E CA -0.682 55.597 56.400 -0.202 0.000 0.754 204 E CB 1.813 31.460 29.700 -0.088 0.000 1.201 204 E HN 0.727 nan 8.360 nan 0.000 0.425 205 Y N 2.788 123.069 120.300 -0.032 0.000 2.352 205 Y HA 0.421 4.972 4.550 0.001 0.000 0.339 205 Y C -0.283 175.632 175.900 0.026 0.000 0.992 205 Y CA -0.814 57.265 58.100 -0.035 0.000 1.100 205 Y CB 1.541 39.838 38.460 -0.271 0.000 1.192 205 Y HN 0.430 nan 8.280 nan 0.000 0.458 206 L N 3.441 124.826 121.223 0.270 0.000 2.346 206 L HA 0.582 4.923 4.340 0.000 0.000 0.274 206 L C -0.785 176.216 176.870 0.217 0.000 1.007 206 L CA -0.287 54.667 54.840 0.190 0.000 0.818 206 L CB 1.659 43.789 42.059 0.119 0.000 1.284 206 L HN 0.570 nan 8.230 nan 0.000 0.424 207 D N 2.945 123.439 120.400 0.158 0.000 2.795 207 D HA 0.086 4.726 4.640 0.000 0.000 0.335 207 D C -0.812 175.585 176.300 0.161 0.000 1.262 207 D CA -0.136 53.963 54.000 0.165 0.000 0.885 207 D CB 0.396 41.273 40.800 0.129 0.000 1.047 207 D HN 0.604 nan 8.370 nan 0.000 0.500 208 D N 1.765 122.247 120.400 0.137 0.000 3.061 208 D HA -0.156 4.484 4.640 0.000 0.000 0.226 208 D C 1.504 177.854 176.300 0.084 0.000 1.168 208 D CA 0.419 54.466 54.000 0.079 0.000 0.822 208 D CB 0.650 41.473 40.800 0.040 0.000 1.152 208 D HN 0.401 nan 8.370 nan 0.000 0.555 209 R N 2.871 123.411 120.500 0.067 0.000 2.339 209 R HA -0.024 4.316 4.340 0.000 0.000 0.199 209 R C 0.870 177.137 176.300 -0.056 0.000 1.018 209 R CA 0.698 56.855 56.100 0.095 0.000 1.036 209 R CB -0.070 30.283 30.300 0.088 0.000 0.899 209 R HN 0.391 nan 8.270 nan 0.000 0.473 210 N N 0.285 118.874 118.700 -0.185 0.000 2.545 210 N HA -0.055 4.686 4.740 0.000 0.000 0.190 210 N C 0.971 176.100 175.510 -0.634 0.000 1.043 210 N CA 1.084 53.929 53.050 -0.342 0.000 0.879 210 N CB 0.596 38.976 38.487 -0.178 0.000 1.210 210 N HN 0.305 nan 8.380 nan 0.000 0.437 211 T N -2.294 111.996 114.554 -0.439 0.000 3.069 211 T HA 0.137 4.488 4.350 0.000 0.000 0.252 211 T C 0.268 174.810 174.700 -0.265 0.000 1.053 211 T CA -0.206 61.666 62.100 -0.380 0.000 0.964 211 T CB -0.222 68.558 68.868 -0.147 0.000 1.005 211 T HN 0.139 nan 8.240 nan 0.000 0.532 212 F N -0.339 119.633 119.950 0.036 0.000 2.987 212 F HA -0.170 4.358 4.527 0.001 0.000 0.309 212 F C 0.729 176.548 175.800 0.031 0.000 0.724 212 F CA -0.199 57.828 58.000 0.045 0.000 1.079 212 F CB -2.322 36.689 39.000 0.018 0.000 1.432 212 F HN 0.260 nan 8.300 nan 0.000 0.351 213 R N 0.088 120.672 120.500 0.140 0.000 2.707 213 R HA 0.484 4.824 4.340 0.000 0.000 0.270 213 R C 0.103 176.524 176.300 0.202 0.000 1.083 213 R CA 0.099 56.241 56.100 0.069 0.000 1.182 213 R CB 0.403 30.718 30.300 0.025 0.000 1.084 213 R HN 0.378 nan 8.270 nan 0.000 0.528 214 H N -0.539 118.485 119.070 -0.077 0.000 2.569 214 H HA 0.546 5.102 4.556 0.000 0.000 0.357 214 H C -0.675 174.595 175.328 -0.096 0.000 1.153 214 H CA -0.791 55.143 56.048 -0.190 0.000 1.193 214 H CB 1.934 31.410 29.762 -0.476 0.000 1.602 214 H HN 0.715 nan 8.280 nan 0.000 0.523 215 S N 1.276 117.062 115.700 0.143 0.000 2.587 215 S HA 0.366 4.836 4.470 0.000 0.000 0.269 215 S C -1.657 173.091 174.600 0.246 0.000 1.154 215 S CA -0.913 57.379 58.200 0.154 0.000 0.824 215 S CB 1.798 65.051 63.200 0.089 0.000 1.118 215 S HN 0.404 nan 8.310 nan 0.000 0.462 216 V N 1.867 121.863 119.914 0.136 0.000 2.443 216 V HA 0.745 4.865 4.120 0.000 0.000 0.293 216 V C -1.175 174.885 176.094 -0.056 0.000 1.021 216 V CA -0.410 61.858 62.300 -0.054 0.000 0.848 216 V CB 1.025 32.813 31.823 -0.058 0.000 0.998 216 V HN 0.997 nan 8.190 nan 0.000 0.424 217 V N 6.885 126.726 119.914 -0.123 0.000 2.581 217 V HA 0.815 4.935 4.120 0.000 0.000 0.303 217 V C -0.118 175.920 176.094 -0.094 0.000 1.041 217 V CA -0.503 61.761 62.300 -0.058 0.000 0.907 217 V CB 1.570 33.372 31.823 -0.036 0.000 0.994 217 V HN 0.983 nan 8.190 nan 0.000 0.442 218 V N 1.498 121.387 119.914 -0.042 0.000 2.841 218 V HA 0.690 4.810 4.120 0.000 0.000 0.310 218 V C -3.039 173.044 176.094 -0.019 0.000 1.090 218 V CA -2.893 59.374 62.300 -0.055 0.000 0.930 218 V CB 2.015 33.795 31.823 -0.071 0.000 1.014 218 V HN 0.662 nan 8.190 nan 0.000 0.425 219 P HA 0.128 nan 4.420 nan 0.000 0.267 219 P C -1.054 176.250 177.300 0.006 0.000 1.209 219 P CA 0.339 63.430 63.100 -0.015 0.000 0.763 219 P CB -0.090 31.584 31.700 -0.044 0.000 0.816 220 Y N 3.893 124.147 120.300 -0.077 0.000 2.442 220 Y HA 0.131 4.682 4.550 0.001 0.000 0.330 220 Y C 0.227 176.079 175.900 -0.080 0.000 1.129 220 Y CA 0.168 58.221 58.100 -0.078 0.000 1.365 220 Y CB 0.379 38.779 38.460 -0.100 0.000 1.233 220 Y HN 0.408 nan 8.280 nan 0.000 0.529 221 E N 7.976 127.680 120.200 -0.826 0.000 2.238 221 E HA 0.345 4.695 4.350 0.000 0.000 0.267 221 E C -2.652 173.366 176.600 -0.971 0.000 0.887 221 E CA -2.528 53.434 56.400 -0.729 0.000 0.769 221 E CB 1.664 31.147 29.700 -0.363 0.000 1.187 221 E HN 0.459 nan 8.360 nan 0.000 0.416 222 P HA 0.122 nan 4.420 nan 0.000 0.271 222 P C -2.576 174.573 177.300 -0.252 0.000 1.216 222 P CA -1.457 61.408 63.100 -0.391 0.000 0.776 222 P CB -0.115 31.449 31.700 -0.227 0.000 0.881 223 P HA 0.002 nan 4.420 nan 0.000 0.260 223 P C -0.259 176.956 177.300 -0.143 0.000 1.172 223 P CA 0.776 63.782 63.100 -0.157 0.000 0.760 223 P CB 0.048 31.655 31.700 -0.155 0.000 0.773 224 E N 1.523 121.640 120.200 -0.139 0.000 2.413 224 E HA 0.088 4.438 4.350 0.000 0.000 0.263 224 E C -0.006 176.535 176.600 -0.099 0.000 1.015 224 E CA -0.278 56.054 56.400 -0.114 0.000 0.916 224 E CB -0.036 29.601 29.700 -0.105 0.000 0.947 224 E HN 0.252 nan 8.360 nan 0.000 0.440 225 V N 1.243 121.108 119.914 -0.082 0.000 2.486 225 V HA 0.351 4.472 4.120 0.000 0.000 0.290 225 V C 1.296 177.351 176.094 -0.065 0.000 0.991 225 V CA 0.858 63.116 62.300 -0.069 0.000 1.142 225 V CB -0.449 31.341 31.823 -0.055 0.000 0.926 225 V HN 0.874 nan 8.190 nan 0.000 0.472 226 G N 2.576 111.335 108.800 -0.069 0.000 2.545 226 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 226 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 226 G C 0.305 175.159 174.900 -0.077 0.000 1.009 226 G CA 0.152 45.216 45.100 -0.061 0.000 0.703 226 G HN 1.296 nan 8.290 nan 0.000 0.479 227 S N 0.053 115.690 115.700 -0.105 0.000 2.568 227 S HA 0.584 5.054 4.470 0.000 0.000 0.302 227 S C 0.144 174.618 174.600 -0.210 0.000 1.082 227 S CA 0.232 58.343 58.200 -0.148 0.000 1.009 227 S CB 1.600 64.713 63.200 -0.146 0.000 1.069 227 S HN 0.151 nan 8.310 nan 0.000 0.500 228 D N 0.917 121.125 120.400 -0.319 0.000 2.349 228 D HA 0.202 4.843 4.640 0.000 0.000 0.214 228 D C 0.216 176.145 176.300 -0.618 0.000 1.063 228 D CA 0.214 53.963 54.000 -0.419 0.000 0.847 228 D CB 0.007 40.529 40.800 -0.464 0.000 0.933 228 D HN 0.566 nan 8.370 nan 0.000 0.513 229 C N -1.854 117.083 119.300 -0.605 0.000 3.086 229 C HA 0.694 5.155 4.460 0.000 0.000 0.311 229 C C -0.123 174.701 174.990 -0.276 0.000 1.260 229 C CA -0.996 57.665 59.018 -0.595 0.000 1.426 229 C CB 1.286 28.326 27.740 -1.166 0.000 1.826 229 C HN -0.010 nan 8.230 nan 0.000 0.474 230 T N 2.932 117.406 114.554 -0.133 0.000 2.749 230 T HA 0.453 4.803 4.350 0.000 0.000 0.295 230 T C 0.320 174.989 174.700 -0.052 0.000 0.936 230 T CA 0.316 62.370 62.100 -0.077 0.000 1.060 230 T CB 0.561 69.433 68.868 0.006 0.000 0.904 230 T HN 0.857 nan 8.240 nan 0.000 0.500 231 T N 4.762 119.258 114.554 -0.097 0.000 2.845 231 T HA 0.553 4.904 4.350 0.000 0.000 0.288 231 T C 0.202 174.796 174.700 -0.176 0.000 0.980 231 T CA -0.440 61.605 62.100 -0.092 0.000 1.071 231 T CB 0.356 69.174 68.868 -0.084 0.000 0.941 231 T HN 0.421 nan 8.240 nan 0.000 0.487 232 I N 2.272 122.758 120.570 -0.140 0.000 2.545 232 I HA 0.333 4.504 4.170 0.000 0.000 0.292 232 I C -0.189 175.812 176.117 -0.192 0.000 1.040 232 I CA -0.942 60.196 61.300 -0.269 0.000 1.068 232 I CB 1.990 39.812 38.000 -0.296 0.000 1.251 232 I HN 0.650 nan 8.210 nan 0.000 0.424 233 H N 5.159 124.064 119.070 -0.276 0.000 2.556 233 H HA 0.399 4.956 4.556 0.000 0.000 0.310 233 H C -1.321 173.865 175.328 -0.237 0.000 1.057 233 H CA -0.588 55.364 56.048 -0.162 0.000 1.264 233 H CB 1.006 30.724 29.762 -0.074 0.000 1.404 233 H HN 0.372 nan 8.280 nan 0.000 0.462 234 Y N 1.699 122.117 120.300 0.196 0.000 2.496 234 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 234 Y C 0.283 176.216 175.900 0.055 0.000 1.140 234 Y CA -0.929 57.227 58.100 0.093 0.000 1.166 234 Y CB 1.374 39.898 38.460 0.106 0.000 1.249 234 Y HN 0.633 nan 8.280 nan 0.000 0.479 235 N N 1.027 119.798 118.700 0.118 0.000 2.260 235 N HA 0.247 4.987 4.740 0.000 0.000 0.293 235 N C -1.998 173.429 175.510 -0.139 0.000 1.058 235 N CA -0.761 52.326 53.050 0.062 0.000 0.824 235 N CB 1.797 40.328 38.487 0.074 0.000 1.551 235 N HN 0.489 nan 8.380 nan 0.000 0.475 236 Y N 1.347 121.709 120.300 0.103 0.000 2.402 236 Y HA 0.313 4.863 4.550 0.000 0.000 0.332 236 Y C 0.699 176.595 175.900 -0.007 0.000 0.960 236 Y CA -0.749 57.384 58.100 0.056 0.000 1.228 236 Y CB 1.087 39.575 38.460 0.047 0.000 1.120 236 Y HN 0.313 nan 8.280 nan 0.000 0.491 237 M N 3.186 122.815 119.600 0.048 0.000 3.376 237 M HA 0.236 4.716 4.480 0.000 0.000 0.218 237 M C -0.707 175.468 176.300 -0.208 0.000 1.295 237 M CA 0.034 55.288 55.300 -0.077 0.000 1.386 237 M CB -0.812 31.749 32.600 -0.065 0.000 1.205 237 M HN 0.622 nan 8.290 nan 0.000 0.496 238 C N 1.043 120.257 119.300 -0.143 0.000 3.234 238 C HA 0.237 4.697 4.460 0.000 0.000 0.439 238 C C -0.456 174.548 174.990 0.024 0.000 0.946 238 C CA -1.220 57.723 59.018 -0.125 0.000 1.193 238 C CB 0.936 28.707 27.740 0.052 0.000 1.579 238 C HN 0.640 nan 8.230 nan 0.000 0.614 239 N N 1.995 120.746 118.700 0.084 0.000 2.453 239 N HA 0.074 4.815 4.740 0.000 0.000 0.253 239 N C 1.236 176.798 175.510 0.086 0.000 1.252 239 N CA 0.671 53.778 53.050 0.096 0.000 0.917 239 N CB 1.327 39.899 38.487 0.141 0.000 1.117 239 N HN 0.889 nan 8.380 nan 0.000 0.442 240 S N -0.470 115.258 115.700 0.045 0.000 2.461 240 S HA -0.127 4.344 4.470 0.000 0.000 0.228 240 S C 1.845 176.474 174.600 0.049 0.000 1.005 240 S CA 0.938 59.159 58.200 0.035 0.000 0.942 240 S CB -0.261 62.932 63.200 -0.012 0.000 0.776 240 S HN 0.641 nan 8.310 nan 0.000 0.514 241 S N 0.727 116.459 115.700 0.054 0.000 2.453 241 S HA -0.041 4.429 4.470 0.000 0.000 0.231 241 S C 1.682 176.316 174.600 0.056 0.000 1.005 241 S CA 0.672 58.902 58.200 0.049 0.000 0.949 241 S CB -1.385 61.845 63.200 0.050 0.000 0.774 241 S HN 0.649 nan 8.310 nan 0.000 0.510 242 C N 1.196 120.548 119.300 0.087 0.000 2.485 242 C HA 0.323 4.783 4.460 0.000 0.000 0.283 242 C C 1.788 176.817 174.990 0.065 0.000 1.478 242 C CA 0.390 59.465 59.018 0.094 0.000 1.741 242 C CB -1.740 26.100 27.740 0.167 0.000 1.675 242 C HN 0.647 nan 8.230 nan 0.000 0.573 243 M N -1.898 117.730 119.600 0.048 0.000 2.204 243 M HA 0.181 4.661 4.480 0.000 0.000 0.407 243 M C 1.313 177.603 176.300 -0.016 0.000 0.920 243 M CA 0.562 55.872 55.300 0.016 0.000 1.037 243 M CB 0.867 33.491 32.600 0.041 0.000 2.010 243 M HN 0.302 nan 8.290 nan 0.000 0.674 244 G N -0.908 107.893 108.800 0.001 0.000 3.462 244 G HA2 0.376 4.337 3.960 0.000 0.000 0.168 244 G HA3 0.376 4.337 3.960 0.000 0.000 0.168 244 G C 0.857 175.759 174.900 0.003 0.000 1.220 244 G CA 0.549 45.644 45.100 -0.008 0.000 0.862 244 G HN 0.428 nan 8.290 nan 0.000 0.812 245 G N 1.754 110.562 108.800 0.013 0.000 4.297 245 G HA2 -0.449 3.512 3.960 0.000 0.000 0.359 245 G HA3 -0.449 3.512 3.960 0.000 0.000 0.359 245 G C 1.348 176.256 174.900 0.015 0.000 1.454 245 G CA 1.260 46.369 45.100 0.015 0.000 1.272 245 G HN 0.410 nan 8.290 nan 0.000 0.797 246 M N 2.618 122.225 119.600 0.011 0.000 2.726 246 M HA 0.153 4.634 4.480 0.000 0.000 0.211 246 M C 1.108 177.415 176.300 0.012 0.000 1.190 246 M CA 0.509 55.817 55.300 0.012 0.000 1.000 246 M CB -1.511 31.095 32.600 0.009 0.000 1.790 246 M HN 0.688 nan 8.290 nan 0.000 0.467 247 N N 1.328 120.035 118.700 0.011 0.000 2.771 247 N HA -0.164 4.576 4.740 0.000 0.000 0.249 247 N C 0.461 175.979 175.510 0.013 0.000 1.069 247 N CA 0.263 53.318 53.050 0.009 0.000 0.688 247 N CB -0.200 38.291 38.487 0.006 0.000 0.928 247 N HN 0.412 nan 8.380 nan 0.000 0.551 248 R N 0.223 120.729 120.500 0.010 0.000 2.100 248 R HA 0.096 4.436 4.340 0.000 0.000 0.220 248 R C 0.311 176.621 176.300 0.017 0.000 1.091 248 R CA 0.715 56.821 56.100 0.010 0.000 0.986 248 R CB 0.140 30.433 30.300 -0.012 0.000 0.888 248 R HN 0.217 nan 8.270 nan 0.000 0.444 249 R N 1.671 122.177 120.500 0.010 0.000 2.402 249 R HA 0.311 4.652 4.340 0.000 0.000 0.290 249 R C -2.451 173.929 176.300 0.132 0.000 1.321 249 R CA -2.089 54.029 56.100 0.030 0.000 1.283 249 R CB 1.261 31.508 30.300 -0.088 0.000 1.111 249 R HN 0.095 nan 8.270 nan 0.000 0.578 250 P HA 0.253 nan 4.420 nan 0.000 0.282 250 P C -0.231 177.136 177.300 0.113 0.000 1.262 250 P CA -0.393 62.752 63.100 0.074 0.000 0.773 250 P CB 1.014 32.732 31.700 0.029 0.000 0.879 251 I N 4.078 124.656 120.570 0.013 0.000 2.396 251 I HA 0.266 4.436 4.170 0.000 0.000 0.292 251 I C 0.411 176.442 176.117 -0.142 0.000 0.999 251 I CA -0.630 60.620 61.300 -0.084 0.000 1.310 251 I CB 1.090 39.015 38.000 -0.125 0.000 1.404 251 I HN 0.232 nan 8.210 nan 0.000 0.496 252 L N 5.611 126.736 121.223 -0.163 0.000 2.346 252 L HA 0.603 4.943 4.340 0.000 0.000 0.276 252 L C -0.373 176.340 176.870 -0.262 0.000 1.006 252 L CA 0.145 54.867 54.840 -0.196 0.000 0.817 252 L CB 1.913 43.902 42.059 -0.117 0.000 1.272 252 L HN 0.550 nan 8.230 nan 0.000 0.421 253 T N 5.897 120.184 114.554 -0.446 0.000 2.795 253 T HA 0.560 4.910 4.350 0.000 0.000 0.282 253 T C -0.306 174.170 174.700 -0.372 0.000 0.980 253 T CA -0.202 61.603 62.100 -0.491 0.000 1.012 253 T CB 0.672 69.024 68.868 -0.860 0.000 0.936 253 T HN 0.289 nan 8.240 nan 0.000 0.457 254 I N 4.888 125.350 120.570 -0.179 0.000 2.371 254 I HA 0.303 4.473 4.170 0.000 0.000 0.282 254 I C -0.200 175.932 176.117 0.025 0.000 1.031 254 I CA -0.855 60.416 61.300 -0.048 0.000 1.180 254 I CB 0.840 38.828 38.000 -0.020 0.000 1.336 254 I HN 0.463 nan 8.210 nan 0.000 0.467 255 I N 5.979 126.630 120.570 0.134 0.000 2.363 255 I HA 0.174 4.345 4.170 0.000 0.000 0.292 255 I C 0.712 176.980 176.117 0.252 0.000 1.075 255 I CA 0.305 61.743 61.300 0.231 0.000 1.333 255 I CB 0.472 38.702 38.000 0.383 0.000 1.415 255 I HN 0.450 nan 8.210 nan 0.000 0.502 256 T N 7.395 122.027 114.554 0.130 0.000 2.895 256 T HA 0.531 4.881 4.350 0.000 0.000 0.283 256 T C -0.331 174.294 174.700 -0.124 0.000 1.014 256 T CA -0.517 61.601 62.100 0.030 0.000 1.037 256 T CB 2.138 71.016 68.868 0.016 0.000 1.006 256 T HN 0.324 nan 8.240 nan 0.000 0.468 257 L N 3.934 124.962 121.223 -0.325 0.000 2.366 257 L HA 0.457 4.797 4.340 0.000 0.000 0.266 257 L C -0.190 176.501 176.870 -0.297 0.000 1.010 257 L CA -0.310 54.227 54.840 -0.505 0.000 0.879 257 L CB 0.364 41.738 42.059 -1.142 0.000 1.228 257 L HN 0.754 nan 8.230 nan 0.000 0.439 258 E N 1.304 121.395 120.200 -0.183 0.000 2.299 258 E HA 0.556 4.906 4.350 0.000 0.000 0.260 258 E C -0.992 175.547 176.600 -0.102 0.000 0.944 258 E CA -0.941 55.394 56.400 -0.109 0.000 0.815 258 E CB 1.392 31.058 29.700 -0.057 0.000 1.252 258 E HN 0.536 nan 8.360 nan 0.000 0.418 259 D N 0.583 120.944 120.400 -0.064 0.000 2.301 259 D HA -0.023 4.617 4.640 0.000 0.000 0.287 259 D C 1.240 177.521 176.300 -0.032 0.000 1.179 259 D CA 0.280 54.250 54.000 -0.050 0.000 1.060 259 D CB -0.221 40.566 40.800 -0.022 0.000 1.135 259 D HN 0.421 nan 8.370 nan 0.000 0.531 260 S N -1.065 114.624 115.700 -0.019 0.000 2.336 260 S HA -0.093 4.377 4.470 0.000 0.000 0.216 260 S C 1.965 176.559 174.600 -0.010 0.000 1.032 260 S CA 0.788 58.980 58.200 -0.013 0.000 0.973 260 S CB -1.050 62.145 63.200 -0.009 0.000 0.888 260 S HN 0.352 nan 8.310 nan 0.000 0.455 261 S N 1.090 116.786 115.700 -0.006 0.000 2.500 261 S HA 0.297 4.767 4.470 0.000 0.000 0.239 261 S C 1.328 175.924 174.600 -0.006 0.000 0.989 261 S CA 0.738 58.935 58.200 -0.004 0.000 0.951 261 S CB -0.642 62.557 63.200 -0.001 0.000 0.759 261 S HN 1.319 nan 8.310 nan 0.000 0.523 262 G N 1.896 110.690 108.800 -0.010 0.000 2.207 262 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 262 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 262 G C -0.478 174.417 174.900 -0.009 0.000 1.053 262 G CA -0.630 44.464 45.100 -0.011 0.000 0.764 262 G HN 0.403 nan 8.290 nan 0.000 0.495 263 N N -0.238 118.458 118.700 -0.007 0.000 2.456 263 N HA 0.518 5.258 4.740 0.000 0.000 0.296 263 N C 0.205 175.719 175.510 0.007 0.000 1.102 263 N CA -0.678 52.374 53.050 0.002 0.000 0.924 263 N CB 1.962 40.456 38.487 0.011 0.000 1.186 263 N HN 0.288 nan 8.380 nan 0.000 0.492 264 L N 1.942 123.177 121.223 0.020 0.000 2.490 264 L HA 0.071 4.411 4.340 0.000 0.000 0.274 264 L C 0.551 177.491 176.870 0.116 0.000 1.201 264 L CA 0.754 55.625 54.840 0.051 0.000 0.869 264 L CB 0.109 42.196 42.059 0.046 0.000 1.123 264 L HN 0.595 nan 8.230 nan 0.000 0.484 265 L N 3.630 124.912 121.223 0.099 0.000 2.713 265 L HA 0.506 4.847 4.340 0.000 0.000 0.223 265 L C 0.792 177.708 176.870 0.077 0.000 1.040 265 L CA 0.280 55.189 54.840 0.115 0.000 0.894 265 L CB 0.211 42.244 42.059 -0.044 0.000 1.361 265 L HN 0.753 nan 8.230 nan 0.000 0.490 266 G N 0.263 109.041 108.800 -0.037 0.000 2.720 266 G HA2 0.644 4.604 3.960 0.000 0.000 0.295 266 G HA3 0.644 4.604 3.960 0.000 0.000 0.295 266 G C -1.806 173.160 174.900 0.110 0.000 1.437 266 G CA -0.410 44.671 45.100 -0.032 0.000 0.886 266 G HN -0.048 nan 8.290 nan 0.000 0.509 267 R N 0.996 121.727 120.500 0.384 0.000 2.523 267 R HA 0.399 4.740 4.340 0.000 0.000 0.278 267 R C -1.680 174.841 176.300 0.369 0.000 1.150 267 R CA -0.674 55.645 56.100 0.365 0.000 0.987 267 R CB 1.283 31.735 30.300 0.254 0.000 1.232 267 R HN 0.562 nan 8.270 nan 0.000 0.424 268 N N 0.623 119.543 118.700 0.366 0.000 2.629 268 N HA 0.544 5.284 4.740 0.000 0.000 0.279 268 N C -1.567 174.085 175.510 0.236 0.000 1.344 268 N CA -0.476 52.713 53.050 0.232 0.000 0.789 268 N CB 2.373 40.919 38.487 0.098 0.000 1.508 268 N HN 0.714 nan 8.380 nan 0.000 0.516 269 S N -0.547 115.297 115.700 0.240 0.000 2.565 269 S HA 0.793 5.263 4.470 0.000 0.000 0.269 269 S C -1.452 173.342 174.600 0.325 0.000 1.153 269 S CA -0.928 57.394 58.200 0.203 0.000 0.835 269 S CB 1.327 64.568 63.200 0.068 0.000 1.122 269 S HN 0.475 nan 8.310 nan 0.000 0.462 270 F N -1.260 118.766 119.950 0.127 0.000 2.628 270 F HA 0.769 5.296 4.527 0.000 0.000 0.309 270 F C -0.586 175.224 175.800 0.017 0.000 1.108 270 F CA -1.007 57.056 58.000 0.105 0.000 0.971 270 F CB 1.038 40.133 39.000 0.157 0.000 1.279 270 F HN 0.779 nan 8.300 nan 0.000 0.441 271 E N 1.565 121.790 120.200 0.041 0.000 2.390 271 E HA 0.590 4.941 4.350 0.000 0.000 0.261 271 E C -1.255 175.277 176.600 -0.113 0.000 1.076 271 E CA -0.586 55.753 56.400 -0.102 0.000 0.905 271 E CB 1.396 31.041 29.700 -0.091 0.000 0.984 271 E HN 0.600 nan 8.360 nan 0.000 0.427 272 V N 3.380 123.151 119.914 -0.238 0.000 2.823 272 V HA 0.532 4.652 4.120 0.000 0.000 0.312 272 V C -0.427 175.438 176.094 -0.382 0.000 1.072 272 V CA -0.868 61.238 62.300 -0.323 0.000 0.937 272 V CB 1.852 33.384 31.823 -0.484 0.000 1.013 272 V HN 0.693 nan 8.190 nan 0.000 0.430 273 R N 2.162 122.392 120.500 -0.450 0.000 2.713 273 R HA 0.492 4.832 4.340 0.000 0.000 0.282 273 R C -1.858 174.293 176.300 -0.249 0.000 1.472 273 R CA -0.345 55.523 56.100 -0.386 0.000 1.060 273 R CB 1.645 31.578 30.300 -0.612 0.000 1.237 273 R HN 0.577 nan 8.270 nan 0.000 0.484 274 V N 5.665 125.476 119.914 -0.172 0.000 2.326 274 V HA 0.113 4.233 4.120 0.000 0.000 0.249 274 V C 1.044 177.136 176.094 -0.002 0.000 1.114 274 V CA -0.405 61.853 62.300 -0.070 0.000 1.028 274 V CB -0.823 30.983 31.823 -0.029 0.000 1.170 274 V HN 0.833 nan 8.190 nan 0.000 0.494 275 C N 2.801 122.119 119.300 0.031 0.000 2.824 275 C HA 0.948 5.408 4.460 0.000 0.000 0.405 275 C C 1.682 176.715 174.990 0.072 0.000 2.178 275 C CA 0.129 59.183 59.018 0.061 0.000 1.755 275 C CB 1.414 29.207 27.740 0.088 0.000 2.291 275 C HN 0.657 nan 8.230 nan 0.000 0.462 276 A N -1.239 121.624 122.820 0.072 0.000 2.063 276 A HA 0.335 4.655 4.320 0.000 0.000 0.211 276 A C 0.886 178.507 177.584 0.062 0.000 1.177 276 A CA 0.612 52.688 52.037 0.064 0.000 0.759 276 A CB -0.422 18.612 19.000 0.057 0.000 0.857 276 A HN 0.914 nan 8.150 nan 0.000 0.468 277 C N 0.216 119.557 119.300 0.068 0.000 3.188 277 C HA 0.383 4.843 4.460 0.000 0.000 0.230 277 C C -1.733 173.298 174.990 0.068 0.000 1.239 277 C CA -0.894 58.157 59.018 0.055 0.000 1.494 277 C CB 0.339 28.101 27.740 0.036 0.000 1.798 277 C HN 0.339 nan 8.230 nan 0.000 0.458 278 P HA -0.162 nan 4.420 nan 0.000 0.216 278 P C 1.758 179.045 177.300 -0.021 0.000 1.157 278 P CA 2.154 65.328 63.100 0.124 0.000 0.880 278 P CB 0.231 32.010 31.700 0.132 0.000 0.791 279 G N -0.051 108.732 108.800 -0.029 0.000 2.511 279 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 279 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 279 G C 1.679 176.506 174.900 -0.122 0.000 1.218 279 G CA 1.240 46.291 45.100 -0.082 0.000 0.788 279 G HN 0.213 nan 8.290 nan 0.000 0.560 280 R N 0.443 120.904 120.500 -0.065 0.000 2.112 280 R HA -0.146 4.194 4.340 0.000 0.000 0.242 280 R C 2.191 178.438 176.300 -0.088 0.000 1.137 280 R CA 2.232 58.296 56.100 -0.059 0.000 0.944 280 R CB -0.630 29.659 30.300 -0.018 0.000 0.857 280 R HN 0.362 nan 8.270 nan 0.000 0.435 281 D N -0.321 120.044 120.400 -0.058 0.000 2.123 281 D HA -0.218 4.422 4.640 0.000 0.000 0.196 281 D C 2.028 178.145 176.300 -0.305 0.000 0.992 281 D CA 1.249 55.240 54.000 -0.014 0.000 0.833 281 D CB -0.143 40.807 40.800 0.251 0.000 0.954 281 D HN 0.353 nan 8.370 nan 0.000 0.455 282 R N 1.199 121.233 120.500 -0.777 0.000 2.062 282 R HA -0.093 4.247 4.340 0.000 0.000 0.231 282 R C 2.405 178.408 176.300 -0.494 0.000 1.136 282 R CA 0.865 56.262 56.100 -1.172 0.000 0.948 282 R CB -0.108 29.512 30.300 -1.134 0.000 0.845 282 R HN -0.008 nan 8.270 nan 0.000 0.430 283 R N 0.236 120.546 120.500 -0.316 0.000 2.096 283 R HA -0.150 4.190 4.340 0.000 0.000 0.240 283 R C 2.218 178.439 176.300 -0.131 0.000 1.139 283 R CA 2.540 58.531 56.100 -0.182 0.000 0.952 283 R CB -0.466 29.758 30.300 -0.126 0.000 0.854 283 R HN 0.501 nan 8.270 nan 0.000 0.436 284 T N -2.006 112.481 114.554 -0.112 0.000 2.812 284 T HA -0.058 4.292 4.350 0.000 0.000 0.264 284 T C 1.665 176.335 174.700 -0.049 0.000 1.042 284 T CA 1.219 63.282 62.100 -0.062 0.000 1.140 284 T CB -0.227 68.620 68.868 -0.035 0.000 0.870 284 T HN 0.384 nan 8.240 nan 0.000 0.445 285 E N 1.247 121.414 120.200 -0.056 0.000 2.077 285 E HA -0.130 4.220 4.350 0.000 0.000 0.193 285 E C 2.459 179.043 176.600 -0.028 0.000 0.989 285 E CA 1.287 57.685 56.400 -0.004 0.000 0.800 285 E CB -0.099 29.656 29.700 0.092 0.000 0.746 285 E HN 0.692 nan 8.360 nan 0.000 0.452 286 E N 0.706 120.858 120.200 -0.080 0.000 2.110 286 E HA -0.227 4.123 4.350 0.000 0.000 0.193 286 E C 2.047 178.616 176.600 -0.051 0.000 0.988 286 E CA 0.746 57.102 56.400 -0.073 0.000 0.804 286 E CB -0.084 29.550 29.700 -0.110 0.000 0.745 286 E HN 0.282 nan 8.360 nan 0.000 0.458 287 E N 1.068 121.236 120.200 -0.053 0.000 2.160 287 E HA -0.184 4.166 4.350 0.000 0.000 0.195 287 E C 1.315 177.900 176.600 -0.025 0.000 0.991 287 E CA 0.702 57.079 56.400 -0.039 0.000 0.810 287 E CB 0.069 29.747 29.700 -0.038 0.000 0.742 287 E HN 0.121 nan 8.360 nan 0.000 0.466 288 N N 0.775 119.463 118.700 -0.019 0.000 2.627 288 N HA -0.005 4.735 4.740 0.000 0.000 0.196 288 N C 0.107 175.612 175.510 -0.010 0.000 1.268 288 N CA 0.538 53.582 53.050 -0.010 0.000 0.904 288 N CB -0.284 38.202 38.487 -0.001 0.000 1.016 288 N HN 0.162 nan 8.380 nan 0.000 0.448 289 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 54.831 54.840 -0.015 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502