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_Q 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 0.000 174.528 174.600 -0.121 0.000 1.055 91 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 91 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 92 P HA 0.613 nan 4.420 nan 0.000 0.281 92 P C -0.206 176.963 177.300 -0.218 0.000 1.249 92 P CA -0.691 62.250 63.100 -0.265 0.000 0.810 92 P CB 0.905 32.306 31.700 -0.498 0.000 1.008 93 L N 0.695 121.843 121.223 -0.126 0.000 2.416 93 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 93 L C 0.901 177.828 176.870 0.094 0.000 1.065 93 L CA -0.820 54.013 54.840 -0.012 0.000 0.798 93 L CB 0.951 43.017 42.059 0.011 0.000 1.267 93 L HN 0.551 nan 8.230 nan 0.000 0.467 94 S N -2.026 113.778 115.700 0.173 0.000 2.532 94 S HA 0.271 4.741 4.470 -0.000 0.000 0.301 94 S C 0.515 175.200 174.600 0.141 0.000 1.083 94 S CA -0.209 58.150 58.200 0.265 0.000 1.025 94 S CB 1.759 65.110 63.200 0.251 0.000 1.056 94 S HN 0.668 nan 8.310 nan 0.000 0.494 95 S N 1.640 117.415 115.700 0.125 0.000 2.428 95 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 95 S C 1.018 175.645 174.600 0.045 0.000 1.014 95 S CA 0.451 58.693 58.200 0.070 0.000 0.957 95 S CB -0.846 62.389 63.200 0.058 0.000 0.784 95 S HN 1.113 nan 8.310 nan 0.000 0.499 96 S N 0.327 116.050 115.700 0.039 0.000 2.672 96 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 96 S C -0.636 173.983 174.600 0.031 0.000 1.207 96 S CA -0.772 57.441 58.200 0.022 0.000 1.002 96 S CB 1.614 64.814 63.200 0.000 0.000 0.998 96 S HN 0.244 nan 8.310 nan 0.000 0.542 97 V N 2.728 122.656 119.914 0.023 0.000 2.559 97 V HA 0.378 4.498 4.120 -0.000 0.000 0.289 97 V C -2.262 173.843 176.094 0.019 0.000 1.036 97 V CA -1.289 61.027 62.300 0.028 0.000 0.887 97 V CB 1.309 33.151 31.823 0.032 0.000 1.022 97 V HN 1.019 nan 8.190 nan 0.000 0.442 98 P HA 0.132 nan 4.420 nan 0.000 0.266 98 P C 0.055 177.365 177.300 0.017 0.000 1.193 98 P CA 0.192 63.300 63.100 0.013 0.000 0.770 98 P CB 0.693 32.401 31.700 0.013 0.000 0.836 99 S N 1.085 116.795 115.700 0.016 0.000 2.601 99 S HA 0.191 4.661 4.470 -0.000 0.000 0.271 99 S C 0.720 175.343 174.600 0.037 0.000 1.305 99 S CA -0.643 57.570 58.200 0.022 0.000 1.022 99 S CB 1.186 64.393 63.200 0.012 0.000 0.940 99 S HN 0.643 nan 8.310 nan 0.000 0.525 100 Q N -0.462 119.366 119.800 0.045 0.000 2.159 100 Q HA 0.251 4.591 4.340 -0.000 0.000 0.217 100 Q C -0.676 175.374 176.000 0.084 0.000 0.818 100 Q CA -0.778 55.062 55.803 0.062 0.000 1.008 100 Q CB 0.084 28.852 28.738 0.049 0.000 1.148 100 Q HN 0.341 nan 8.270 nan 0.000 0.491 101 K N 2.496 122.942 120.400 0.078 0.000 2.436 101 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 101 K C -0.218 176.471 176.600 0.147 0.000 1.044 101 K CA 0.298 56.641 56.287 0.093 0.000 1.028 101 K CB 0.433 32.972 32.500 0.066 0.000 0.919 101 K HN 0.058 nan 8.250 nan 0.000 0.474 102 T N 3.795 118.442 114.554 0.154 0.000 2.817 102 T HA -0.014 4.336 4.350 -0.000 0.000 0.295 102 T C -0.356 174.500 174.700 0.260 0.000 0.958 102 T CA 0.285 62.498 62.100 0.188 0.000 1.157 102 T CB -0.257 68.696 68.868 0.142 0.000 0.898 102 T HN 0.326 nan 8.240 nan 0.000 0.536 103 Y N 2.994 123.376 120.300 0.136 0.000 2.402 103 Y HA 0.265 4.815 4.550 -0.000 0.000 0.325 103 Y C 0.989 177.006 175.900 0.195 0.000 1.009 103 Y CA -1.040 57.138 58.100 0.131 0.000 1.278 103 Y CB 0.899 39.422 38.460 0.104 0.000 1.105 103 Y HN 0.640 nan 8.280 nan 0.000 0.476 104 Q N 3.996 123.706 119.800 -0.151 0.000 2.224 104 Q HA 0.166 4.506 4.340 -0.000 0.000 0.203 104 Q C 1.169 177.002 176.000 -0.279 0.000 0.970 104 Q CA 0.969 56.715 55.803 -0.094 0.000 0.865 104 Q CB 0.094 28.793 28.738 -0.064 0.000 0.922 104 Q HN 1.034 nan 8.270 nan 0.000 0.445 105 G N 0.295 108.545 108.800 -0.918 0.000 2.693 105 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 105 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 105 G C 0.183 174.908 174.900 -0.291 0.000 1.354 105 G CA -0.128 44.459 45.100 -0.854 0.000 0.873 105 G HN 0.218 nan 8.290 nan 0.000 0.562 106 S N -0.282 115.341 115.700 -0.128 0.000 2.603 106 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 106 S C 0.873 175.231 174.600 -0.403 0.000 0.967 106 S CA 1.210 59.275 58.200 -0.225 0.000 0.920 106 S CB -0.106 62.939 63.200 -0.258 0.000 0.773 106 S HN 0.473 nan 8.310 nan 0.000 0.529 107 Y N 0.469 120.731 120.300 -0.064 0.000 2.588 107 Y HA 0.357 4.907 4.550 -0.000 0.000 0.247 107 Y C 1.324 177.225 175.900 0.002 0.000 1.157 107 Y CA -0.495 57.586 58.100 -0.032 0.000 1.215 107 Y CB 0.315 38.742 38.460 -0.054 0.000 1.245 107 Y HN 0.204 nan 8.280 nan 0.000 0.534 108 G N 1.689 110.542 108.800 0.087 0.000 2.374 108 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.289 108 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.289 108 G C -0.364 174.627 174.900 0.152 0.000 1.004 108 G CA -0.160 44.984 45.100 0.073 0.000 1.292 108 G HN 0.288 nan 8.290 nan 0.000 0.502 109 F N 2.136 122.076 119.950 -0.016 0.000 2.427 109 F HA 0.764 5.290 4.527 -0.000 0.000 0.352 109 F C 0.764 176.580 175.800 0.027 0.000 1.100 109 F CA -0.894 57.106 58.000 -0.000 0.000 1.191 109 F CB 0.712 39.691 39.000 -0.035 0.000 1.128 109 F HN 0.440 nan 8.300 nan 0.000 0.533 110 R N 5.288 125.368 120.500 -0.700 0.000 2.764 110 R HA 0.581 4.920 4.340 -0.000 0.000 0.270 110 R C -1.774 174.148 176.300 -0.629 0.000 1.014 110 R CA -1.170 54.585 56.100 -0.575 0.000 0.904 110 R CB 2.003 32.168 30.300 -0.226 0.000 1.236 110 R HN 0.607 nan 8.270 nan 0.000 0.466 111 L N 0.552 121.505 121.223 -0.449 0.000 2.334 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 111 L C 0.223 176.779 176.870 -0.524 0.000 1.014 111 L CA -0.680 53.898 54.840 -0.437 0.000 0.815 111 L CB 2.131 43.940 42.059 -0.417 0.000 1.268 111 L HN 0.807 nan 8.230 nan 0.000 0.428 112 G N 1.702 110.187 108.800 -0.525 0.000 2.482 112 G HA2 0.746 4.706 3.960 -0.000 0.000 0.317 112 G HA3 0.746 4.706 3.960 -0.000 0.000 0.317 112 G C -1.561 172.795 174.900 -0.906 0.000 1.241 112 G CA -0.272 44.559 45.100 -0.447 0.000 0.967 112 G HN 0.279 nan 8.290 nan 0.000 0.482 113 F N -0.036 119.746 119.950 -0.279 0.000 2.578 113 F HA 0.418 4.945 4.527 -0.000 0.000 0.311 113 F C -0.321 175.295 175.800 -0.306 0.000 1.094 113 F CA -0.942 56.861 58.000 -0.328 0.000 0.923 113 F CB 2.259 40.910 39.000 -0.583 0.000 1.230 113 F HN 0.148 nan 8.300 nan 0.000 0.450 114 L N 4.316 125.545 121.223 0.009 0.000 2.433 114 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 114 L C 0.479 177.345 176.870 -0.006 0.000 1.128 114 L CA -0.068 54.755 54.840 -0.029 0.000 0.875 114 L CB -0.448 41.643 42.059 0.054 0.000 1.171 114 L HN 0.420 nan 8.230 nan 0.000 0.463 115 H N 3.147 122.304 119.070 0.146 0.000 3.629 115 H HA 0.045 4.601 4.556 -0.000 0.000 0.245 115 H C 0.685 176.066 175.328 0.089 0.000 1.599 115 H CA -0.009 56.112 56.048 0.122 0.000 1.557 115 H CB -0.145 29.672 29.762 0.092 0.000 1.823 115 H HN 0.514 nan 8.280 nan 0.000 0.614 116 S N 1.735 117.534 115.700 0.164 0.000 2.803 116 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 116 S C 1.485 176.136 174.600 0.085 0.000 0.953 116 S CA 0.160 58.427 58.200 0.112 0.000 0.983 116 S CB -0.014 63.243 63.200 0.095 0.000 0.784 116 S HN 1.005 nan 8.310 nan 0.000 0.498 117 G N 2.101 110.957 108.800 0.093 0.000 2.682 117 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 117 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 117 G C 0.217 175.125 174.900 0.014 0.000 1.333 117 G CA 0.156 45.284 45.100 0.046 0.000 0.904 117 G HN 0.836 nan 8.290 nan 0.000 0.569 118 T N -2.800 111.745 114.554 -0.016 0.000 3.483 118 T HA 0.796 5.145 4.350 -0.000 0.000 0.258 118 T C 0.836 175.513 174.700 -0.039 0.000 1.013 118 T CA 0.907 62.977 62.100 -0.050 0.000 1.078 118 T CB 0.262 69.078 68.868 -0.086 0.000 1.111 118 T HN 2.092 nan 8.240 nan 0.000 0.538 119 A N 2.175 124.985 122.820 -0.017 0.000 2.398 119 A HA 0.661 4.981 4.320 -0.000 0.000 0.264 119 A C 1.420 178.996 177.584 -0.013 0.000 1.564 119 A CA -0.102 51.928 52.037 -0.011 0.000 0.828 119 A CB 0.304 19.305 19.000 0.002 0.000 1.444 119 A HN 0.402 nan 8.150 nan 0.000 0.565 120 K N -0.705 119.692 120.400 -0.004 0.000 2.262 120 K HA 0.073 4.393 4.320 -0.000 0.000 0.200 120 K C 1.828 178.433 176.600 0.008 0.000 1.058 120 K CA 1.242 57.528 56.287 -0.002 0.000 0.974 120 K CB -0.099 32.400 32.500 -0.001 0.000 0.910 120 K HN 0.613 nan 8.250 nan 0.000 0.484 121 S N 0.572 116.279 115.700 0.012 0.000 2.720 121 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 121 S C 0.638 175.253 174.600 0.024 0.000 0.958 121 S CA -0.543 57.668 58.200 0.018 0.000 0.943 121 S CB -0.896 62.315 63.200 0.017 0.000 0.779 121 S HN -0.107 nan 8.310 nan 0.000 0.526 122 V N 1.917 121.846 119.914 0.024 0.000 3.083 122 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 122 V C 1.453 177.574 176.094 0.045 0.000 1.151 122 V CA 1.002 63.322 62.300 0.034 0.000 1.275 122 V CB 0.470 32.310 31.823 0.030 0.000 0.950 122 V HN 0.580 nan 8.190 nan 0.000 0.506 123 T N 0.209 114.795 114.554 0.054 0.000 2.989 123 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 123 T C 0.006 174.752 174.700 0.077 0.000 0.981 123 T CA 0.580 62.715 62.100 0.058 0.000 0.980 123 T CB 0.488 69.384 68.868 0.046 0.000 1.133 123 T HN 0.740 nan 8.240 nan 0.000 0.489 124 C N 2.342 121.695 119.300 0.087 0.000 3.029 124 C HA 0.638 5.098 4.460 -0.000 0.000 0.396 124 C C -0.495 174.572 174.990 0.127 0.000 1.072 124 C CA -0.487 58.598 59.018 0.112 0.000 1.269 124 C CB -0.082 27.725 27.740 0.111 0.000 1.684 124 C HN 0.377 nan 8.230 nan 0.000 0.510 125 T N 3.478 118.124 114.554 0.153 0.000 2.926 125 T HA 0.769 5.118 4.350 -0.000 0.000 0.289 125 T C -1.568 173.267 174.700 0.226 0.000 1.054 125 T CA -0.223 61.972 62.100 0.158 0.000 1.015 125 T CB 1.736 70.659 68.868 0.091 0.000 1.167 125 T HN 0.862 nan 8.240 nan 0.000 0.526 126 Y N 1.106 121.429 120.300 0.038 0.000 2.499 126 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 126 Y C -0.561 175.345 175.900 0.009 0.000 0.987 126 Y CA -0.894 57.176 58.100 -0.050 0.000 1.044 126 Y CB 2.224 40.525 38.460 -0.266 0.000 1.245 126 Y HN 0.569 nan 8.280 nan 0.000 0.461 127 S N 7.346 122.539 115.700 -0.846 0.000 2.577 127 S HA 0.395 4.865 4.470 -0.000 0.000 0.294 127 S C -2.302 171.774 174.600 -0.872 0.000 1.161 127 S CA -1.705 56.145 58.200 -0.583 0.000 1.143 127 S CB 0.919 63.983 63.200 -0.226 0.000 0.991 127 S HN 0.613 nan 8.310 nan 0.000 0.475 128 P HA -0.104 nan 4.420 nan 0.000 0.217 128 P C 1.311 178.541 177.300 -0.116 0.000 1.148 128 P CA 1.325 64.308 63.100 -0.195 0.000 0.828 128 P CB 0.155 31.903 31.700 0.079 0.000 0.783 129 A N -1.550 121.194 122.820 -0.126 0.000 1.968 129 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 129 A C 1.724 179.276 177.584 -0.053 0.000 1.169 129 A CA 1.429 53.428 52.037 -0.063 0.000 0.638 129 A CB -1.072 17.894 19.000 -0.057 0.000 0.812 129 A HN 0.113 nan 8.150 nan 0.000 0.446 130 L N -0.851 120.316 121.223 -0.093 0.000 2.664 130 L HA 0.250 4.590 4.340 -0.000 0.000 0.233 130 L C 0.892 177.736 176.870 -0.044 0.000 1.113 130 L CA 0.543 55.358 54.840 -0.040 0.000 0.896 130 L CB -1.019 41.051 42.059 0.018 0.000 1.163 130 L HN 0.644 nan 8.230 nan 0.000 0.497 131 N N 0.795 119.426 118.700 -0.115 0.000 2.721 131 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 131 N C 0.219 175.797 175.510 0.114 0.000 1.072 131 N CA 0.468 53.560 53.050 0.069 0.000 0.710 131 N CB -0.308 38.282 38.487 0.172 0.000 0.993 131 N HN 0.355 nan 8.380 nan 0.000 0.547 132 K N 1.002 121.348 120.400 -0.090 0.000 2.345 132 K HA 0.390 4.710 4.320 -0.000 0.000 0.255 132 K C -0.706 175.879 176.600 -0.024 0.000 0.934 132 K CA -0.728 55.531 56.287 -0.047 0.000 0.801 132 K CB 1.240 33.660 32.500 -0.134 0.000 1.137 132 K HN 0.190 nan 8.250 nan 0.000 0.424 133 M N 5.584 125.206 119.600 0.037 0.000 2.101 133 M HA 0.340 4.820 4.480 -0.000 0.000 0.340 133 M C -1.660 174.595 176.300 -0.076 0.000 1.057 133 M CA -0.658 54.708 55.300 0.109 0.000 0.984 133 M CB 0.411 33.086 32.600 0.126 0.000 1.560 133 M HN 0.498 nan 8.290 nan 0.000 0.435 134 F N 4.757 124.699 119.950 -0.013 0.000 2.404 134 F HA 0.560 5.087 4.527 -0.000 0.000 0.345 134 F C 0.559 176.352 175.800 -0.013 0.000 1.110 134 F CA -0.509 57.476 58.000 -0.026 0.000 1.130 134 F CB 0.952 39.937 39.000 -0.025 0.000 1.129 134 F HN 0.752 nan 8.300 nan 0.000 0.500 135 C N 1.400 120.756 119.300 0.092 0.000 3.332 135 C HA 0.675 5.135 4.460 -0.000 0.000 0.329 135 C C -0.820 174.214 174.990 0.073 0.000 1.434 135 C CA -0.929 58.138 59.018 0.081 0.000 1.314 135 C CB 1.409 29.179 27.740 0.049 0.000 1.664 135 C HN 0.836 nan 8.230 nan 0.000 0.457 136 Q N 0.084 119.934 119.800 0.084 0.000 2.166 136 Q HA 0.563 4.903 4.340 -0.000 0.000 0.226 136 Q C -0.843 175.218 176.000 0.101 0.000 0.989 136 Q CA -0.791 55.062 55.803 0.084 0.000 0.966 136 Q CB 1.156 29.939 28.738 0.075 0.000 1.173 136 Q HN 0.688 nan 8.270 nan 0.000 0.509 137 L N 1.073 122.356 121.223 0.101 0.000 2.418 137 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 137 L C -0.182 176.747 176.870 0.097 0.000 1.135 137 L CA 1.102 56.011 54.840 0.115 0.000 0.870 137 L CB -0.026 42.098 42.059 0.108 0.000 1.154 137 L HN 0.790 nan 8.230 nan 0.000 0.462 138 A N 3.217 126.111 122.820 0.123 0.000 2.846 138 A HA -0.161 4.159 4.320 -0.000 0.000 0.287 138 A C 0.229 177.866 177.584 0.089 0.000 1.469 138 A CA 0.900 52.995 52.037 0.097 0.000 0.757 138 A CB -2.079 16.947 19.000 0.044 0.000 1.033 138 A HN 0.550 nan 8.150 nan 0.000 0.516 139 K N 0.293 120.763 120.400 0.116 0.000 2.259 139 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 139 K C 0.088 176.743 176.600 0.090 0.000 0.942 139 K CA -0.379 55.958 56.287 0.083 0.000 0.816 139 K CB 1.372 33.920 32.500 0.079 0.000 1.155 139 K HN 0.363 nan 8.250 nan 0.000 0.428 140 T N 1.473 116.035 114.554 0.014 0.000 2.792 140 T HA 0.020 4.370 4.350 -0.000 0.000 0.286 140 T C 0.109 174.811 174.700 0.005 0.000 0.970 140 T CA 0.142 62.202 62.100 -0.068 0.000 1.187 140 T CB -0.576 68.130 68.868 -0.269 0.000 0.915 140 T HN 0.409 nan 8.240 nan 0.000 0.529 141 C N 7.996 127.368 119.300 0.119 0.000 2.362 141 C HA 0.369 4.829 4.460 -0.000 0.000 0.309 141 C C -1.901 173.232 174.990 0.237 0.000 1.110 141 C CA -1.872 57.275 59.018 0.214 0.000 1.485 141 C CB 0.185 28.149 27.740 0.372 0.000 1.949 141 C HN 0.658 nan 8.230 nan 0.000 0.419 142 P HA 0.236 nan 4.420 nan 0.000 0.271 142 P C -0.788 176.588 177.300 0.127 0.000 1.220 142 P CA 0.416 63.633 63.100 0.196 0.000 0.768 142 P CB 1.192 32.993 31.700 0.168 0.000 0.848 143 V N 4.884 124.841 119.914 0.072 0.000 2.483 143 V HA 0.257 4.376 4.120 -0.000 0.000 0.297 143 V C 0.255 176.277 176.094 -0.120 0.000 1.027 143 V CA -0.569 61.692 62.300 -0.065 0.000 0.855 143 V CB 1.584 33.498 31.823 0.151 0.000 0.995 143 V HN 0.476 nan 8.190 nan 0.000 0.424 144 Q N 4.030 123.701 119.800 -0.215 0.000 2.241 144 Q HA 0.631 4.971 4.340 -0.000 0.000 0.254 144 Q C -1.390 174.549 176.000 -0.102 0.000 0.917 144 Q CA -0.810 54.904 55.803 -0.149 0.000 0.919 144 Q CB 2.200 30.916 28.738 -0.037 0.000 1.237 144 Q HN 0.480 nan 8.270 nan 0.000 0.434 145 L N 2.547 123.698 121.223 -0.119 0.000 2.265 145 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 145 L C -1.231 175.567 176.870 -0.120 0.000 1.033 145 L CA 0.020 54.878 54.840 0.030 0.000 0.814 145 L CB 0.384 42.583 42.059 0.233 0.000 1.203 145 L HN 0.538 nan 8.230 nan 0.000 0.423 146 W N 4.482 125.723 121.300 -0.098 0.000 2.318 146 W HA 0.660 5.320 4.660 -0.000 0.000 0.315 146 W C -0.361 176.157 176.519 -0.001 0.000 1.033 146 W CA -0.722 56.587 57.345 -0.060 0.000 1.275 146 W CB 1.550 30.938 29.460 -0.120 0.000 1.250 146 W HN 0.197 nan 8.180 nan 0.000 0.421 147 V N 4.982 125.012 119.914 0.194 0.000 2.604 147 V HA 0.328 4.447 4.120 -0.000 0.000 0.305 147 V C 0.417 176.608 176.094 0.161 0.000 1.043 147 V CA -0.382 62.027 62.300 0.181 0.000 0.888 147 V CB 1.856 33.748 31.823 0.115 0.000 0.995 147 V HN 0.555 nan 8.190 nan 0.000 0.429 148 D N 3.030 123.520 120.400 0.151 0.000 2.085 148 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 148 D C 0.884 177.251 176.300 0.111 0.000 0.981 148 D CA 1.850 55.919 54.000 0.115 0.000 0.834 148 D CB 0.013 40.859 40.800 0.077 0.000 0.992 148 D HN 0.718 nan 8.370 nan 0.000 0.457 149 S N 0.927 116.710 115.700 0.137 0.000 2.532 149 S HA 0.302 4.772 4.470 -0.000 0.000 0.318 149 S C 0.059 174.810 174.600 0.252 0.000 1.083 149 S CA -0.848 57.442 58.200 0.151 0.000 1.131 149 S CB 0.719 63.972 63.200 0.088 0.000 0.973 149 S HN 0.158 nan 8.310 nan 0.000 0.468 150 T N 2.393 117.051 114.554 0.173 0.000 2.591 150 T HA 0.078 4.428 4.350 -0.000 0.000 0.245 150 T C -2.275 172.509 174.700 0.141 0.000 1.031 150 T CA -0.492 61.706 62.100 0.162 0.000 1.187 150 T CB -1.081 67.870 68.868 0.138 0.000 1.014 150 T HN 0.432 nan 8.240 nan 0.000 0.488 151 P HA 0.200 nan 4.420 nan 0.000 0.270 151 P C -1.792 175.427 177.300 -0.135 0.000 1.227 151 P CA -1.257 61.551 63.100 -0.486 0.000 0.788 151 P CB -0.236 30.951 31.700 -0.854 0.000 0.926 152 P HA 0.152 nan 4.420 nan 0.000 0.273 152 P C -2.439 174.852 177.300 -0.014 0.000 1.250 152 P CA -1.122 61.968 63.100 -0.016 0.000 0.793 152 P CB -0.877 30.828 31.700 0.008 0.000 1.011 153 P HA 0.072 nan 4.420 nan 0.000 0.274 153 P C 0.812 178.107 177.300 -0.009 0.000 1.237 153 P CA 0.555 63.656 63.100 0.002 0.000 0.793 153 P CB 0.156 31.854 31.700 -0.004 0.000 0.977 154 G N 0.245 109.039 108.800 -0.010 0.000 2.225 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 154 G C 0.380 175.266 174.900 -0.022 0.000 0.988 154 G CA 0.414 45.503 45.100 -0.018 0.000 0.625 154 G HN 0.705 nan 8.290 nan 0.000 0.527 155 T N 1.352 115.894 114.554 -0.020 0.000 2.932 155 T HA 0.537 4.887 4.350 -0.000 0.000 0.312 155 T C 0.690 175.386 174.700 -0.006 0.000 1.071 155 T CA 0.473 62.542 62.100 -0.052 0.000 1.128 155 T CB 0.955 69.747 68.868 -0.127 0.000 0.984 155 T HN 0.564 nan 8.240 nan 0.000 0.549 156 R N 0.714 121.186 120.500 -0.046 0.000 2.912 156 R HA 0.727 5.067 4.340 -0.000 0.000 0.262 156 R C -1.315 174.957 176.300 -0.047 0.000 1.057 156 R CA -0.827 55.260 56.100 -0.023 0.000 0.981 156 R CB 1.615 31.894 30.300 -0.036 0.000 1.201 156 R HN 0.381 nan 8.270 nan 0.000 0.484 157 V N 1.327 121.235 119.914 -0.009 0.000 2.409 157 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 157 V C -0.270 175.844 176.094 0.034 0.000 1.020 157 V CA -0.744 61.559 62.300 0.006 0.000 0.848 157 V CB 1.405 33.275 31.823 0.077 0.000 0.990 157 V HN 0.529 nan 8.190 nan 0.000 0.430 158 R N 2.853 123.370 120.500 0.029 0.000 2.460 158 R HA 0.827 5.167 4.340 -0.000 0.000 0.303 158 R C -0.596 175.749 176.300 0.075 0.000 0.968 158 R CA -0.403 55.720 56.100 0.038 0.000 0.889 158 R CB 1.802 32.105 30.300 0.006 0.000 1.123 158 R HN 0.844 nan 8.270 nan 0.000 0.455 159 A N 4.964 127.819 122.820 0.057 0.000 2.343 159 A HA 0.568 4.888 4.320 -0.000 0.000 0.308 159 A C -1.036 176.526 177.584 -0.036 0.000 1.092 159 A CA -0.661 51.365 52.037 -0.018 0.000 0.751 159 A CB 1.315 20.222 19.000 -0.156 0.000 1.203 159 A HN 0.769 nan 8.150 nan 0.000 0.452 160 M N 2.581 122.152 119.600 -0.047 0.000 2.501 160 M HA 0.718 5.198 4.480 -0.000 0.000 0.293 160 M C -0.882 175.375 176.300 -0.072 0.000 1.192 160 M CA -0.510 54.776 55.300 -0.023 0.000 0.886 160 M CB 2.118 34.722 32.600 0.006 0.000 1.710 160 M HN 0.890 nan 8.290 nan 0.000 0.457 161 A N 4.353 127.131 122.820 -0.071 0.000 2.337 161 A HA 0.944 5.264 4.320 -0.000 0.000 0.331 161 A C -0.983 176.501 177.584 -0.167 0.000 1.137 161 A CA -0.736 51.225 52.037 -0.127 0.000 0.807 161 A CB 0.882 19.810 19.000 -0.120 0.000 1.250 161 A HN 0.959 nan 8.150 nan 0.000 0.468 162 I N -2.669 117.772 120.570 -0.215 0.000 3.093 162 I HA 0.612 4.782 4.170 -0.000 0.000 0.308 162 I C -1.736 174.215 176.117 -0.276 0.000 1.303 162 I CA -1.108 60.058 61.300 -0.223 0.000 0.975 162 I CB 1.668 39.626 38.000 -0.071 0.000 1.286 162 I HN 0.522 nan 8.210 nan 0.000 0.459 163 Y N 2.214 122.521 120.300 0.012 0.000 2.316 163 Y HA 0.342 4.892 4.550 -0.000 0.000 0.331 163 Y C 1.401 177.320 175.900 0.032 0.000 1.083 163 Y CA -0.188 57.924 58.100 0.020 0.000 1.206 163 Y CB 1.403 39.894 38.460 0.051 0.000 1.195 163 Y HN 0.643 nan 8.280 nan 0.000 0.497 164 K N 1.848 122.351 120.400 0.172 0.000 1.987 164 K HA -0.186 4.134 4.320 -0.000 0.000 0.216 164 K C -0.072 176.601 176.600 0.121 0.000 1.051 164 K CA 1.294 57.645 56.287 0.106 0.000 0.942 164 K CB -0.050 32.493 32.500 0.072 0.000 0.722 164 K HN 0.748 nan 8.250 nan 0.000 0.444 165 Q N 1.158 121.051 119.800 0.154 0.000 2.269 165 Q HA -0.051 4.289 4.340 -0.000 0.000 0.300 165 Q C 1.088 177.144 176.000 0.093 0.000 1.070 165 Q CA 0.219 56.098 55.803 0.127 0.000 0.957 165 Q CB 0.916 29.764 28.738 0.184 0.000 1.131 165 Q HN 0.433 nan 8.270 nan 0.000 0.377 166 S N 2.213 117.933 115.700 0.033 0.000 2.440 166 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 166 S C 1.484 176.053 174.600 -0.052 0.000 1.010 166 S CA 1.208 59.411 58.200 0.006 0.000 0.972 166 S CB -0.066 63.132 63.200 -0.002 0.000 0.774 166 S HN 0.707 nan 8.310 nan 0.000 0.501 167 Q N 1.369 121.079 119.800 -0.150 0.000 2.172 167 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 167 Q C 0.866 176.599 176.000 -0.444 0.000 0.964 167 Q CA 1.636 57.237 55.803 -0.337 0.000 0.855 167 Q CB -0.774 27.659 28.738 -0.508 0.000 0.918 167 Q HN 0.877 nan 8.270 nan 0.000 0.444 168 H N -0.770 118.283 119.070 -0.027 0.000 2.755 168 H HA 0.319 4.875 4.556 -0.000 0.000 0.273 168 H C 1.664 177.037 175.328 0.075 0.000 1.055 168 H CA -0.034 55.980 56.048 -0.056 0.000 1.191 168 H CB 0.303 29.911 29.762 -0.256 0.000 1.536 168 H HN 0.043 nan 8.280 nan 0.000 0.529 169 M N 1.125 120.823 119.600 0.164 0.000 2.255 169 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 169 M C 1.810 178.193 176.300 0.138 0.000 1.071 169 M CA 1.968 57.364 55.300 0.160 0.000 1.074 169 M CB -0.014 32.639 32.600 0.088 0.000 1.384 169 M HN 0.474 nan 8.290 nan 0.000 0.415 170 T N -2.952 111.663 114.554 0.102 0.000 3.023 170 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 170 T C 0.713 175.479 174.700 0.111 0.000 1.093 170 T CA 0.153 62.304 62.100 0.085 0.000 1.129 170 T CB -0.301 68.597 68.868 0.049 0.000 0.899 170 T HN 0.438 nan 8.240 nan 0.000 0.491 171 E N 1.077 121.368 120.200 0.152 0.000 2.384 171 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 171 E C -0.921 175.818 176.600 0.232 0.000 1.012 171 E CA -0.396 56.105 56.400 0.167 0.000 0.901 171 E CB 0.869 30.650 29.700 0.135 0.000 0.967 171 E HN 0.098 nan 8.360 nan 0.000 0.435 172 V N 5.281 125.272 119.914 0.129 0.000 2.427 172 V HA 0.028 4.148 4.120 -0.000 0.000 0.268 172 V C 0.020 176.129 176.094 0.025 0.000 1.046 172 V CA -0.465 61.857 62.300 0.036 0.000 0.970 172 V CB 1.156 32.941 31.823 -0.063 0.000 1.001 172 V HN 0.448 nan 8.190 nan 0.000 0.476 173 V N 8.166 128.018 119.914 -0.103 0.000 2.485 173 V HA 0.315 4.434 4.120 -0.000 0.000 0.287 173 V C 0.561 176.567 176.094 -0.146 0.000 1.022 173 V CA 0.161 62.324 62.300 -0.229 0.000 1.067 173 V CB -0.103 31.429 31.823 -0.484 0.000 0.967 173 V HN 1.057 nan 8.190 nan 0.000 0.479 174 R N 3.919 124.393 120.500 -0.045 0.000 2.752 174 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 174 R C -0.879 175.459 176.300 0.064 0.000 1.026 174 R CA -1.224 54.874 56.100 -0.003 0.000 0.901 174 R CB 1.613 31.868 30.300 -0.075 0.000 1.243 174 R HN 0.431 nan 8.270 nan 0.000 0.463 175 R N 0.435 120.992 120.500 0.095 0.000 2.679 175 R HA 0.114 4.453 4.340 -0.000 0.000 0.268 175 R C 0.588 176.941 176.300 0.089 0.000 1.044 175 R CA 0.050 56.218 56.100 0.113 0.000 1.105 175 R CB 0.249 30.626 30.300 0.129 0.000 0.989 175 R HN 0.778 nan 8.270 nan 0.000 0.447 176 C N 2.015 121.363 119.300 0.080 0.000 2.705 176 C HA 0.165 4.625 4.460 -0.000 0.000 0.382 176 C C -1.037 173.990 174.990 0.061 0.000 1.322 176 C CA -1.514 57.526 59.018 0.037 0.000 2.290 176 C CB 0.462 28.178 27.740 -0.039 0.000 2.650 176 C HN 0.628 nan 8.230 nan 0.000 0.695 177 P HA -0.215 nan 4.420 nan 0.000 0.216 177 P C 1.710 179.061 177.300 0.085 0.000 1.154 177 P CA 2.135 65.269 63.100 0.056 0.000 0.865 177 P CB -0.384 31.343 31.700 0.045 0.000 0.789 178 H N -1.097 117.982 119.070 0.015 0.000 2.333 178 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 178 H C 1.877 177.299 175.328 0.157 0.000 1.075 178 H CA 1.611 57.692 56.048 0.054 0.000 1.348 178 H CB -0.593 29.180 29.762 0.018 0.000 1.393 178 H HN 0.298 nan 8.280 nan 0.000 0.509 179 H N 0.128 119.211 119.070 0.022 0.000 2.457 179 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 179 H C 1.977 177.265 175.328 -0.067 0.000 1.064 179 H CA 0.933 56.960 56.048 -0.036 0.000 1.330 179 H CB 0.283 30.098 29.762 0.087 0.000 1.395 179 H HN 0.649 nan 8.280 nan 0.000 0.541 180 E N 1.369 121.621 120.200 0.086 0.000 2.511 180 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 180 E C 1.274 177.865 176.600 -0.015 0.000 1.066 180 E CA 0.226 56.647 56.400 0.034 0.000 0.871 180 E CB 0.205 29.931 29.700 0.044 0.000 0.863 180 E HN 0.361 nan 8.360 nan 0.000 0.520 181 R N -0.183 120.282 120.500 -0.060 0.000 2.509 181 R HA 0.269 4.609 4.340 -0.000 0.000 0.300 181 R C -0.347 175.884 176.300 -0.114 0.000 0.985 181 R CA -0.395 55.657 56.100 -0.079 0.000 1.092 181 R CB 0.496 30.746 30.300 -0.082 0.000 1.237 181 R HN 0.136 nan 8.270 nan 0.000 0.546 182 C N 0.774 119.998 119.300 -0.127 0.000 2.459 182 C HA 0.184 4.644 4.460 -0.000 0.000 0.374 182 C C 1.499 176.444 174.990 -0.076 0.000 1.241 182 C CA -0.232 58.711 59.018 -0.124 0.000 2.352 182 C CB 1.406 29.057 27.740 -0.149 0.000 2.490 182 C HN 0.375 nan 8.230 nan 0.000 0.583 183 S N 1.495 117.159 115.700 -0.059 0.000 3.227 183 S HA 0.002 4.472 4.470 -0.000 0.000 0.249 183 S C 0.485 175.061 174.600 -0.040 0.000 1.322 183 S CA 0.066 58.242 58.200 -0.041 0.000 1.253 183 S CB -0.798 62.386 63.200 -0.028 0.000 1.076 183 S HN 0.867 nan 8.310 nan 0.000 0.471 184 D N -0.426 119.944 120.400 -0.051 0.000 2.388 184 D HA 0.069 4.708 4.640 -0.000 0.000 0.221 184 D C 0.327 176.602 176.300 -0.042 0.000 1.133 184 D CA -0.243 53.730 54.000 -0.046 0.000 0.831 184 D CB 0.016 40.779 40.800 -0.062 0.000 0.962 184 D HN 0.132 nan 8.370 nan 0.000 0.502 185 S N 1.499 117.173 115.700 -0.044 0.000 2.503 185 S HA -0.028 4.442 4.470 -0.000 0.000 0.317 185 S C 1.234 175.811 174.600 -0.040 0.000 1.162 185 S CA -0.454 57.714 58.200 -0.052 0.000 1.124 185 S CB 0.082 63.251 63.200 -0.052 0.000 1.207 185 S HN 0.317 nan 8.310 nan 0.000 0.538 186 D N 4.256 124.634 120.400 -0.036 0.000 2.354 186 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 186 D C 1.357 177.647 176.300 -0.015 0.000 0.970 186 D CA 1.253 55.244 54.000 -0.015 0.000 0.905 186 D CB -0.306 40.497 40.800 0.005 0.000 0.903 186 D HN 0.829 nan 8.370 nan 0.000 0.508 187 G N 0.593 109.372 108.800 -0.035 0.000 2.659 187 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.202 187 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.202 187 G C 1.173 176.052 174.900 -0.036 0.000 1.186 187 G CA 0.177 45.260 45.100 -0.028 0.000 0.783 187 G HN 0.352 nan 8.290 nan 0.000 0.521 188 L N 1.536 122.751 121.223 -0.012 0.000 2.209 188 L HA 0.567 4.907 4.340 -0.000 0.000 0.207 188 L C 1.853 178.629 176.870 -0.157 0.000 1.094 188 L CA 0.962 55.821 54.840 0.032 0.000 0.790 188 L CB -0.318 41.838 42.059 0.163 0.000 0.932 188 L HN 0.520 nan 8.230 nan 0.000 0.447 189 A N 0.574 123.176 122.820 -0.364 0.000 2.328 189 A HA 0.518 4.838 4.320 -0.000 0.000 0.284 189 A C -2.334 174.914 177.584 -0.561 0.000 1.160 189 A CA -1.292 50.147 52.037 -0.995 0.000 0.818 189 A CB -0.147 18.467 19.000 -0.644 0.000 1.087 189 A HN -0.075 nan 8.150 nan 0.000 0.504 190 P HA 0.140 nan 4.420 nan 0.000 0.271 190 P C -1.830 175.401 177.300 -0.114 0.000 1.216 190 P CA -1.115 61.864 63.100 -0.201 0.000 0.776 190 P CB 0.425 32.108 31.700 -0.028 0.000 0.881 191 P HA -0.146 nan 4.420 nan 0.000 0.231 191 P C 0.229 177.527 177.300 -0.003 0.000 1.158 191 P CA 1.355 64.432 63.100 -0.038 0.000 0.763 191 P CB 0.186 31.866 31.700 -0.032 0.000 0.805 192 Q N -2.572 117.227 119.800 -0.002 0.000 2.217 192 Q HA 0.152 4.492 4.340 -0.000 0.000 0.217 192 Q C 0.694 176.702 176.000 0.014 0.000 0.844 192 Q CA 0.023 55.843 55.803 0.027 0.000 0.957 192 Q CB -0.434 28.339 28.738 0.059 0.000 1.127 192 Q HN 0.384 nan 8.270 nan 0.000 0.503 193 H N 0.910 119.935 119.070 -0.075 0.000 2.683 193 H HA 0.103 4.659 4.556 -0.000 0.000 0.339 193 H C 0.639 175.988 175.328 0.036 0.000 1.081 193 H CA 0.128 56.151 56.048 -0.042 0.000 1.432 193 H CB 1.644 31.312 29.762 -0.158 0.000 1.462 193 H HN 0.169 nan 8.280 nan 0.000 0.557 194 L N 4.033 125.361 121.223 0.175 0.000 2.022 194 L HA 0.077 4.417 4.340 -0.000 0.000 0.204 194 L C 0.679 177.554 176.870 0.008 0.000 1.076 194 L CA 0.978 55.876 54.840 0.098 0.000 0.749 194 L CB 0.172 42.273 42.059 0.070 0.000 0.903 194 L HN 0.483 nan 8.230 nan 0.000 0.439 195 I N 0.682 121.219 120.570 -0.054 0.000 2.474 195 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 195 I C 0.063 176.196 176.117 0.026 0.000 1.048 195 I CA 0.084 61.244 61.300 -0.232 0.000 1.383 195 I CB 0.861 38.666 38.000 -0.327 0.000 1.412 195 I HN 0.243 nan 8.210 nan 0.000 0.531 196 R N 3.749 124.282 120.500 0.054 0.000 2.888 196 R HA 0.778 5.118 4.340 -0.000 0.000 0.264 196 R C -1.514 174.939 176.300 0.255 0.000 1.045 196 R CA -0.971 55.264 56.100 0.225 0.000 0.962 196 R CB 2.601 33.001 30.300 0.168 0.000 1.210 196 R HN 0.307 nan 8.270 nan 0.000 0.479 197 V N 0.992 121.029 119.914 0.205 0.000 2.495 197 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 197 V C -0.445 175.698 176.094 0.081 0.000 1.031 197 V CA -0.635 61.719 62.300 0.089 0.000 0.871 197 V CB 1.698 33.497 31.823 -0.041 0.000 0.988 197 V HN 0.688 nan 8.190 nan 0.000 0.432 198 E N 2.758 123.004 120.200 0.076 0.000 2.191 198 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 198 E C 0.811 177.455 176.600 0.074 0.000 0.948 198 E CA 0.186 56.642 56.400 0.093 0.000 0.802 198 E CB 1.600 31.371 29.700 0.119 0.000 1.137 198 E HN 1.021 nan 8.360 nan 0.000 0.397 199 G N 3.732 112.563 108.800 0.051 0.000 2.249 199 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 199 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 199 G C -0.271 174.607 174.900 -0.036 0.000 1.036 199 G CA 0.508 45.617 45.100 0.016 0.000 0.824 199 G HN 0.493 nan 8.290 nan 0.000 0.504 200 N N -0.403 118.274 118.700 -0.038 0.000 2.549 200 N HA 0.391 5.131 4.740 -0.000 0.000 0.281 200 N C 1.372 176.852 175.510 -0.049 0.000 1.084 200 N CA -0.634 52.375 53.050 -0.067 0.000 0.862 200 N CB 1.192 39.619 38.487 -0.100 0.000 1.333 200 N HN 0.034 nan 8.380 nan 0.000 0.523 201 L N 2.224 123.420 121.223 -0.044 0.000 2.093 201 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 201 L C 1.591 178.437 176.870 -0.041 0.000 1.085 201 L CA 0.866 55.687 54.840 -0.031 0.000 0.755 201 L CB -0.022 42.020 42.059 -0.029 0.000 0.904 201 L HN 0.297 nan 8.230 nan 0.000 0.435 202 R N 0.179 120.644 120.500 -0.058 0.000 2.849 202 R HA 0.107 4.447 4.340 -0.000 0.000 0.238 202 R C 0.004 176.252 176.300 -0.087 0.000 1.403 202 R CA -0.230 55.831 56.100 -0.064 0.000 1.303 202 R CB -0.194 30.066 30.300 -0.067 0.000 1.191 202 R HN 0.092 nan 8.270 nan 0.000 0.533 203 V N 0.597 120.450 119.914 -0.102 0.000 2.834 203 V HA 0.169 4.289 4.120 -0.000 0.000 0.301 203 V C -0.173 175.795 176.094 -0.210 0.000 1.066 203 V CA -0.255 61.937 62.300 -0.181 0.000 1.052 203 V CB 1.702 33.394 31.823 -0.219 0.000 1.021 203 V HN 0.286 nan 8.190 nan 0.000 0.480 204 E N 3.455 123.467 120.200 -0.314 0.000 2.272 204 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 204 E C -2.114 174.232 176.600 -0.424 0.000 0.877 204 E CA -0.668 55.584 56.400 -0.247 0.000 0.755 204 E CB 1.903 31.526 29.700 -0.127 0.000 1.192 204 E HN 0.707 nan 8.360 nan 0.000 0.422 205 Y N 2.797 123.020 120.300 -0.129 0.000 2.328 205 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 205 Y C -0.298 175.523 175.900 -0.130 0.000 0.966 205 Y CA -0.730 57.229 58.100 -0.235 0.000 1.136 205 Y CB 1.410 39.639 38.460 -0.386 0.000 1.170 205 Y HN 0.419 nan 8.280 nan 0.000 0.470 206 L N 3.584 124.844 121.223 0.062 0.000 2.331 206 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 206 L C -0.680 176.319 176.870 0.215 0.000 1.022 206 L CA -0.175 54.732 54.840 0.111 0.000 0.812 206 L CB 1.484 43.586 42.059 0.072 0.000 1.257 206 L HN 0.565 nan 8.230 nan 0.000 0.435 207 D N 2.688 123.191 120.400 0.170 0.000 2.513 207 D HA 0.082 4.722 4.640 -0.000 0.000 0.295 207 D C -0.975 175.403 176.300 0.129 0.000 1.202 207 D CA -0.230 53.888 54.000 0.196 0.000 0.849 207 D CB 0.526 41.429 40.800 0.171 0.000 1.116 207 D HN 0.564 nan 8.370 nan 0.000 0.502 208 D N 1.737 122.195 120.400 0.097 0.000 2.661 208 D HA -0.129 4.511 4.640 -0.000 0.000 0.244 208 D C 1.656 177.912 176.300 -0.073 0.000 1.196 208 D CA 0.411 54.413 54.000 0.003 0.000 0.881 208 D CB 0.655 41.442 40.800 -0.021 0.000 1.141 208 D HN 0.416 nan 8.370 nan 0.000 0.530 209 R N 2.882 123.330 120.500 -0.086 0.000 2.235 209 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 209 R C 1.013 177.081 176.300 -0.387 0.000 1.059 209 R CA 0.820 56.842 56.100 -0.130 0.000 0.997 209 R CB -0.132 30.145 30.300 -0.039 0.000 0.884 209 R HN 0.390 nan 8.270 nan 0.000 0.462 210 N N 0.387 118.850 118.700 -0.394 0.000 2.439 210 N HA -0.058 4.682 4.740 -0.000 0.000 0.176 210 N C 1.129 176.217 175.510 -0.704 0.000 1.029 210 N CA 1.278 54.050 53.050 -0.464 0.000 0.886 210 N CB 0.422 38.776 38.487 -0.222 0.000 1.057 210 N HN 0.345 nan 8.380 nan 0.000 0.437 211 T N -2.627 111.605 114.554 -0.538 0.000 3.001 211 T HA 0.141 4.491 4.350 -0.000 0.000 0.251 211 T C 0.350 174.920 174.700 -0.218 0.000 1.040 211 T CA -0.194 61.702 62.100 -0.341 0.000 0.985 211 T CB -0.181 68.620 68.868 -0.112 0.000 1.011 211 T HN 0.162 nan 8.240 nan 0.000 0.509 212 F N -0.324 119.641 119.950 0.025 0.000 3.006 212 F HA -0.132 4.395 4.527 -0.000 0.000 0.289 212 F C 0.550 176.351 175.800 0.001 0.000 0.772 212 F CA -0.318 57.694 58.000 0.019 0.000 1.162 212 F CB -2.265 36.730 39.000 -0.009 0.000 1.382 212 F HN 0.191 nan 8.300 nan 0.000 0.406 213 R N 0.601 121.171 120.500 0.117 0.000 2.441 213 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 213 R C 0.036 176.465 176.300 0.215 0.000 1.070 213 R CA -0.115 56.040 56.100 0.093 0.000 1.047 213 R CB 0.376 30.711 30.300 0.059 0.000 1.016 213 R HN 0.342 nan 8.270 nan 0.000 0.477 214 H N 0.328 119.420 119.070 0.038 0.000 2.467 214 H HA 0.508 5.064 4.556 -0.000 0.000 0.331 214 H C -0.235 175.200 175.328 0.179 0.000 1.120 214 H CA -0.423 55.676 56.048 0.085 0.000 1.270 214 H CB 1.477 31.154 29.762 -0.142 0.000 1.466 214 H HN 0.729 nan 8.280 nan 0.000 0.504 215 S N 1.665 117.612 115.700 0.413 0.000 2.587 215 S HA 0.391 4.861 4.470 -0.000 0.000 0.269 215 S C -1.620 173.036 174.600 0.094 0.000 1.154 215 S CA -0.940 57.378 58.200 0.198 0.000 0.824 215 S CB 1.781 65.046 63.200 0.109 0.000 1.118 215 S HN 0.409 nan 8.310 nan 0.000 0.462 216 V N 1.571 121.482 119.914 -0.005 0.000 2.577 216 V HA 0.787 4.907 4.120 -0.000 0.000 0.303 216 V C -1.383 174.641 176.094 -0.116 0.000 1.042 216 V CA -0.413 61.776 62.300 -0.186 0.000 0.872 216 V CB 1.420 33.116 31.823 -0.212 0.000 0.998 216 V HN 1.071 nan 8.190 nan 0.000 0.423 217 V N 6.656 126.461 119.914 -0.181 0.000 2.680 217 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 217 V C -0.296 175.721 176.094 -0.128 0.000 1.052 217 V CA -0.587 61.652 62.300 -0.101 0.000 0.908 217 V CB 1.709 33.487 31.823 -0.076 0.000 1.001 217 V HN 0.994 nan 8.190 nan 0.000 0.431 218 V N 1.557 121.426 119.914 -0.075 0.000 2.841 218 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 218 V C -3.022 173.041 176.094 -0.052 0.000 1.090 218 V CA -2.912 59.337 62.300 -0.085 0.000 0.930 218 V CB 2.011 33.775 31.823 -0.100 0.000 1.014 218 V HN 0.668 nan 8.190 nan 0.000 0.425 219 P HA 0.143 nan 4.420 nan 0.000 0.266 219 P C -0.951 176.324 177.300 -0.042 0.000 1.215 219 P CA 0.317 63.390 63.100 -0.045 0.000 0.763 219 P CB -0.140 31.520 31.700 -0.067 0.000 0.806 220 Y N 3.936 124.174 120.300 -0.103 0.000 2.511 220 Y HA 0.119 4.669 4.550 -0.000 0.000 0.332 220 Y C 0.254 176.091 175.900 -0.105 0.000 1.177 220 Y CA 0.343 58.378 58.100 -0.108 0.000 1.422 220 Y CB 0.517 38.903 38.460 -0.124 0.000 1.271 220 Y HN 0.416 nan 8.280 nan 0.000 0.550 221 E N 7.382 126.936 120.200 -1.076 0.000 2.288 221 E HA 0.350 4.700 4.350 -0.000 0.000 0.268 221 E C -2.701 173.242 176.600 -1.095 0.000 0.885 221 E CA -2.543 53.351 56.400 -0.844 0.000 0.767 221 E CB 1.775 31.212 29.700 -0.440 0.000 1.220 221 E HN 0.447 nan 8.360 nan 0.000 0.427 222 P HA 0.137 nan 4.420 nan 0.000 0.271 222 P C -2.576 174.569 177.300 -0.258 0.000 1.216 222 P CA -1.488 61.405 63.100 -0.345 0.000 0.776 222 P CB -0.129 31.472 31.700 -0.165 0.000 0.881 223 P HA 0.023 nan 4.420 nan 0.000 0.260 223 P C -0.260 176.952 177.300 -0.146 0.000 1.172 223 P CA 0.714 63.710 63.100 -0.173 0.000 0.760 223 P CB 0.053 31.659 31.700 -0.158 0.000 0.773 224 E N 1.465 121.576 120.200 -0.149 0.000 2.413 224 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 224 E C -0.000 176.544 176.600 -0.093 0.000 1.015 224 E CA -0.244 56.086 56.400 -0.117 0.000 0.916 224 E CB -0.015 29.616 29.700 -0.114 0.000 0.947 224 E HN 0.254 nan 8.360 nan 0.000 0.440 225 V N 1.254 121.125 119.914 -0.072 0.000 2.452 225 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 225 V C 1.274 177.339 176.094 -0.049 0.000 0.995 225 V CA 0.844 63.111 62.300 -0.054 0.000 1.116 225 V CB -0.376 31.421 31.823 -0.043 0.000 0.954 225 V HN 0.867 nan 8.190 nan 0.000 0.473 226 G N 2.473 111.245 108.800 -0.046 0.000 2.705 226 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.193 226 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.193 226 G C 0.251 175.126 174.900 -0.042 0.000 1.015 226 G CA 0.174 45.252 45.100 -0.036 0.000 0.743 226 G HN 1.251 nan 8.290 nan 0.000 0.476 227 S N -0.321 115.336 115.700 -0.071 0.000 2.638 227 S HA 0.607 5.077 4.470 -0.000 0.000 0.302 227 S C -0.349 174.166 174.600 -0.142 0.000 1.096 227 S CA 0.160 58.298 58.200 -0.102 0.000 0.953 227 S CB 1.696 64.814 63.200 -0.136 0.000 1.107 227 S HN 0.109 nan 8.310 nan 0.000 0.503 228 D N 0.599 120.873 120.400 -0.211 0.000 2.402 228 D HA 0.268 4.908 4.640 -0.000 0.000 0.216 228 D C -0.128 175.827 176.300 -0.574 0.000 1.128 228 D CA 0.093 53.936 54.000 -0.261 0.000 0.833 228 D CB 0.115 40.863 40.800 -0.086 0.000 0.971 228 D HN 0.594 nan 8.370 nan 0.000 0.503 229 C N -2.091 116.816 119.300 -0.654 0.000 3.239 229 C HA 0.695 5.155 4.460 -0.000 0.000 0.329 229 C C -0.257 174.465 174.990 -0.446 0.000 1.252 229 C CA -0.949 57.597 59.018 -0.786 0.000 1.323 229 C CB 1.214 27.941 27.740 -1.687 0.000 1.663 229 C HN 0.019 nan 8.230 nan 0.000 0.487 230 T N 2.665 117.034 114.554 -0.307 0.000 2.806 230 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 230 T C 0.140 174.720 174.700 -0.199 0.000 0.966 230 T CA 0.118 62.090 62.100 -0.212 0.000 1.060 230 T CB 0.944 69.736 68.868 -0.127 0.000 0.927 230 T HN 0.867 nan 8.240 nan 0.000 0.485 231 T N 4.181 118.613 114.554 -0.204 0.000 2.794 231 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 231 T C 0.102 174.666 174.700 -0.227 0.000 0.987 231 T CA -0.534 61.457 62.100 -0.181 0.000 0.993 231 T CB 0.482 69.256 68.868 -0.157 0.000 0.939 231 T HN 0.420 nan 8.240 nan 0.000 0.449 232 I N 2.314 122.767 120.570 -0.196 0.000 2.493 232 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 232 I C 0.079 176.068 176.117 -0.213 0.000 0.998 232 I CA -0.940 60.181 61.300 -0.298 0.000 1.137 232 I CB 1.643 39.406 38.000 -0.394 0.000 1.310 232 I HN 0.613 nan 8.210 nan 0.000 0.445 233 H N 5.222 124.116 119.070 -0.293 0.000 2.597 233 H HA 0.356 4.912 4.556 -0.000 0.000 0.303 233 H C -1.249 173.969 175.328 -0.183 0.000 1.057 233 H CA -0.579 55.371 56.048 -0.165 0.000 1.261 233 H CB 0.870 30.587 29.762 -0.074 0.000 1.397 233 H HN 0.374 nan 8.280 nan 0.000 0.461 234 Y N 1.677 122.104 120.300 0.211 0.000 2.496 234 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 234 Y C 0.378 176.367 175.900 0.148 0.000 1.140 234 Y CA -0.966 57.225 58.100 0.151 0.000 1.166 234 Y CB 1.290 39.871 38.460 0.202 0.000 1.249 234 Y HN 0.619 nan 8.280 nan 0.000 0.479 235 N N 0.928 119.776 118.700 0.248 0.000 2.310 235 N HA 0.242 4.982 4.740 -0.000 0.000 0.292 235 N C -2.021 173.521 175.510 0.053 0.000 1.049 235 N CA -0.755 52.412 53.050 0.195 0.000 0.849 235 N CB 1.480 40.049 38.487 0.137 0.000 1.532 235 N HN 0.459 nan 8.380 nan 0.000 0.479 236 Y N 1.886 122.266 120.300 0.133 0.000 2.356 236 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 236 Y C 0.870 176.828 175.900 0.097 0.000 0.958 236 Y CA -0.666 57.500 58.100 0.111 0.000 1.196 236 Y CB 1.113 39.632 38.460 0.099 0.000 1.137 236 Y HN 0.345 nan 8.280 nan 0.000 0.485 237 M N 2.874 122.576 119.600 0.171 0.000 2.854 237 M HA 0.221 4.701 4.480 -0.000 0.000 0.251 237 M C -0.580 175.843 176.300 0.204 0.000 1.301 237 M CA 0.131 55.504 55.300 0.122 0.000 1.059 237 M CB -0.700 31.935 32.600 0.058 0.000 1.419 237 M HN 0.573 nan 8.290 nan 0.000 0.467 238 C N 1.038 120.507 119.300 0.281 0.000 3.146 238 C HA 0.381 4.841 4.460 -0.000 0.000 0.405 238 C C -0.554 174.584 174.990 0.247 0.000 1.012 238 C CA -1.075 58.168 59.018 0.375 0.000 1.217 238 C CB 1.329 29.238 27.740 0.281 0.000 1.599 238 C HN 0.540 nan 8.230 nan 0.000 0.567 239 N N 1.759 120.593 118.700 0.222 0.000 2.444 239 N HA 0.093 4.833 4.740 -0.000 0.000 0.255 239 N C 1.099 176.651 175.510 0.071 0.000 1.255 239 N CA 0.554 53.679 53.050 0.126 0.000 0.933 239 N CB 1.257 39.808 38.487 0.106 0.000 1.143 239 N HN 0.880 nan 8.380 nan 0.000 0.453 240 S N -1.311 114.415 115.700 0.043 0.000 2.603 240 S HA -0.064 4.406 4.470 -0.000 0.000 0.220 240 S C 1.519 176.127 174.600 0.014 0.000 0.967 240 S CA 0.526 58.740 58.200 0.024 0.000 0.920 240 S CB -0.210 62.986 63.200 -0.006 0.000 0.773 240 S HN 0.581 nan 8.310 nan 0.000 0.529 241 S N 0.276 115.983 115.700 0.010 0.000 2.456 241 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 241 S C 1.773 176.358 174.600 -0.026 0.000 1.035 241 S CA 0.524 58.720 58.200 -0.006 0.000 0.940 241 S CB -1.168 62.030 63.200 -0.004 0.000 0.799 241 S HN 0.623 nan 8.310 nan 0.000 0.508 242 C N 1.622 120.900 119.300 -0.037 0.000 2.399 242 C HA 0.162 4.622 4.460 -0.000 0.000 0.296 242 C C 2.136 177.101 174.990 -0.042 0.000 1.415 242 C CA 0.835 59.812 59.018 -0.068 0.000 1.798 242 C CB -1.670 26.004 27.740 -0.110 0.000 1.802 242 C HN 0.631 nan 8.230 nan 0.000 0.549 243 M N -1.307 118.278 119.600 -0.025 0.000 2.289 243 M HA 0.237 4.717 4.480 -0.000 0.000 0.335 243 M C 1.485 177.747 176.300 -0.064 0.000 0.961 243 M CA 0.797 56.075 55.300 -0.037 0.000 1.018 243 M CB 0.875 33.474 32.600 -0.002 0.000 1.678 243 M HN 0.353 nan 8.290 nan 0.000 0.589 244 G N -1.148 107.624 108.800 -0.047 0.000 4.452 244 G HA2 0.325 4.285 3.960 -0.000 0.000 0.157 244 G HA3 0.325 4.285 3.960 -0.000 0.000 0.157 244 G C 0.809 175.690 174.900 -0.031 0.000 0.823 244 G CA 0.309 45.379 45.100 -0.051 0.000 0.808 244 G HN 0.405 nan 8.290 nan 0.000 0.443 245 G N 1.468 110.255 108.800 -0.021 0.000 5.359 245 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.333 245 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.333 245 G C 1.225 176.121 174.900 -0.005 0.000 1.365 245 G CA 1.059 46.152 45.100 -0.012 0.000 1.008 245 G HN 0.533 nan 8.290 nan 0.000 0.816 246 M N 2.666 122.262 119.600 -0.008 0.000 2.915 246 M HA 0.184 4.664 4.480 -0.000 0.000 0.206 246 M C 1.131 177.431 176.300 -0.001 0.000 1.271 246 M CA 0.477 55.777 55.300 -0.001 0.000 1.122 246 M CB -1.463 31.136 32.600 -0.002 0.000 1.655 246 M HN 0.675 nan 8.290 nan 0.000 0.434 247 N N 1.271 119.969 118.700 -0.003 0.000 2.758 247 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 247 N C 0.628 176.131 175.510 -0.012 0.000 1.076 247 N CA 0.220 53.268 53.050 -0.004 0.000 0.696 247 N CB -0.100 38.391 38.487 0.006 0.000 0.979 247 N HN 0.410 nan 8.380 nan 0.000 0.550 248 R N 0.334 120.815 120.500 -0.031 0.000 2.062 248 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 248 R C 0.464 176.704 176.300 -0.100 0.000 1.128 248 R CA 1.076 57.142 56.100 -0.056 0.000 0.960 248 R CB -0.062 30.192 30.300 -0.077 0.000 0.855 248 R HN 0.244 nan 8.270 nan 0.000 0.432 249 R N 1.768 122.206 120.500 -0.104 0.000 2.423 249 R HA 0.308 4.648 4.340 -0.000 0.000 0.293 249 R C -2.337 174.010 176.300 0.079 0.000 1.196 249 R CA -2.106 53.927 56.100 -0.111 0.000 1.262 249 R CB 1.054 31.232 30.300 -0.204 0.000 1.116 249 R HN 0.142 nan 8.270 nan 0.000 0.566 250 P HA 0.233 nan 4.420 nan 0.000 0.282 250 P C -0.216 177.147 177.300 0.105 0.000 1.262 250 P CA -0.422 62.717 63.100 0.065 0.000 0.773 250 P CB 0.980 32.701 31.700 0.034 0.000 0.879 251 I N 3.921 124.496 120.570 0.009 0.000 2.577 251 I HA 0.349 4.519 4.170 -0.000 0.000 0.300 251 I C 0.365 176.415 176.117 -0.112 0.000 0.990 251 I CA -0.633 60.614 61.300 -0.088 0.000 1.283 251 I CB 1.004 38.939 38.000 -0.109 0.000 1.411 251 I HN 0.236 nan 8.210 nan 0.000 0.515 252 L N 4.128 125.264 121.223 -0.145 0.000 2.410 252 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 252 L C -0.585 176.148 176.870 -0.228 0.000 0.983 252 L CA 0.110 54.850 54.840 -0.166 0.000 0.822 252 L CB 1.941 43.944 42.059 -0.092 0.000 1.285 252 L HN 0.589 nan 8.230 nan 0.000 0.409 253 T N 5.884 120.191 114.554 -0.411 0.000 2.837 253 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 253 T C -0.377 174.115 174.700 -0.346 0.000 0.984 253 T CA -0.196 61.632 62.100 -0.454 0.000 1.049 253 T CB 0.796 69.193 68.868 -0.786 0.000 0.947 253 T HN 0.320 nan 8.240 nan 0.000 0.472 254 I N 4.603 125.080 120.570 -0.155 0.000 2.382 254 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 254 I C -0.479 175.669 176.117 0.052 0.000 1.007 254 I CA -0.927 60.362 61.300 -0.018 0.000 1.142 254 I CB 1.164 39.164 38.000 0.000 0.000 1.289 254 I HN 0.459 nan 8.210 nan 0.000 0.453 255 I N 5.806 126.480 120.570 0.175 0.000 2.304 255 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 255 I C 0.520 176.770 176.117 0.222 0.000 1.018 255 I CA -0.019 61.431 61.300 0.250 0.000 1.260 255 I CB 1.128 39.389 38.000 0.435 0.000 1.390 255 I HN 0.456 nan 8.210 nan 0.000 0.475 256 T N 7.075 121.683 114.554 0.089 0.000 2.855 256 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 256 T C -0.396 174.195 174.700 -0.181 0.000 1.007 256 T CA -0.518 61.570 62.100 -0.020 0.000 1.009 256 T CB 2.170 71.038 68.868 -0.000 0.000 0.983 256 T HN 0.258 nan 8.240 nan 0.000 0.455 257 L N 4.197 125.200 121.223 -0.367 0.000 2.295 257 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 257 L C -0.213 176.498 176.870 -0.265 0.000 1.018 257 L CA -0.243 54.316 54.840 -0.467 0.000 0.841 257 L CB 0.221 41.741 42.059 -0.898 0.000 1.218 257 L HN 0.730 nan 8.230 nan 0.000 0.424 258 E N 1.532 121.622 120.200 -0.183 0.000 2.277 258 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 258 E C -1.139 175.394 176.600 -0.112 0.000 0.901 258 E CA -1.033 55.297 56.400 -0.116 0.000 0.782 258 E CB 1.510 31.168 29.700 -0.069 0.000 1.228 258 E HN 0.547 nan 8.360 nan 0.000 0.424 259 D N 0.718 121.068 120.400 -0.083 0.000 2.398 259 D HA -0.027 4.613 4.640 -0.000 0.000 0.264 259 D C 1.139 177.410 176.300 -0.049 0.000 1.263 259 D CA 0.006 53.963 54.000 -0.070 0.000 1.037 259 D CB 0.216 40.989 40.800 -0.045 0.000 1.101 259 D HN 0.414 nan 8.370 nan 0.000 0.551 260 S N -0.909 114.769 115.700 -0.037 0.000 2.370 260 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 260 S C 1.893 176.479 174.600 -0.024 0.000 1.033 260 S CA 1.314 59.497 58.200 -0.028 0.000 1.011 260 S CB -0.953 62.234 63.200 -0.021 0.000 0.852 260 S HN 0.413 nan 8.310 nan 0.000 0.457 261 S N 0.731 116.419 115.700 -0.021 0.000 2.428 261 S HA 0.360 4.830 4.470 -0.000 0.000 0.230 261 S C 1.584 176.172 174.600 -0.019 0.000 1.014 261 S CA 0.763 58.953 58.200 -0.017 0.000 0.957 261 S CB -0.301 62.892 63.200 -0.012 0.000 0.784 261 S HN 1.172 nan 8.310 nan 0.000 0.499 262 G N 1.534 110.319 108.800 -0.025 0.000 2.168 262 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.197 262 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.197 262 G C -0.316 174.570 174.900 -0.024 0.000 0.997 262 G CA -0.633 44.451 45.100 -0.026 0.000 0.658 262 G HN 0.375 nan 8.290 nan 0.000 0.513 263 N N 0.460 119.149 118.700 -0.019 0.000 2.518 263 N HA 0.311 5.051 4.740 -0.000 0.000 0.266 263 N C 0.386 175.891 175.510 -0.007 0.000 1.196 263 N CA -0.260 52.784 53.050 -0.010 0.000 0.947 263 N CB 1.598 40.086 38.487 0.001 0.000 1.098 263 N HN 0.349 nan 8.380 nan 0.000 0.450 264 L N 2.736 123.960 121.223 0.002 0.000 2.513 264 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 264 L C 0.649 177.575 176.870 0.094 0.000 1.187 264 L CA 0.666 55.522 54.840 0.027 0.000 0.895 264 L CB 0.095 42.162 42.059 0.014 0.000 1.147 264 L HN 0.565 nan 8.230 nan 0.000 0.483 265 L N 4.188 125.456 121.223 0.075 0.000 2.586 265 L HA 0.507 4.846 4.340 -0.000 0.000 0.204 265 L C 0.943 177.894 176.870 0.135 0.000 1.053 265 L CA 0.336 55.242 54.840 0.110 0.000 0.856 265 L CB -0.046 41.967 42.059 -0.077 0.000 1.192 265 L HN 0.762 nan 8.230 nan 0.000 0.484 266 G N -0.012 108.773 108.800 -0.026 0.000 2.690 266 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 266 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 266 G C -1.675 173.253 174.900 0.047 0.000 1.399 266 G CA -0.400 44.689 45.100 -0.019 0.000 0.890 266 G HN -0.043 nan 8.290 nan 0.000 0.485 267 R N 1.013 121.743 120.500 0.384 0.000 2.603 267 R HA 0.266 4.606 4.340 -0.000 0.000 0.280 267 R C -1.879 174.680 176.300 0.432 0.000 1.185 267 R CA -0.657 55.669 56.100 0.377 0.000 1.039 267 R CB 1.093 31.542 30.300 0.248 0.000 1.247 267 R HN 0.547 nan 8.270 nan 0.000 0.413 268 N N 0.780 119.771 118.700 0.484 0.000 2.328 268 N HA 0.500 5.240 4.740 -0.000 0.000 0.299 268 N C -1.513 174.178 175.510 0.301 0.000 1.179 268 N CA -0.366 52.870 53.050 0.310 0.000 0.793 268 N CB 2.334 40.916 38.487 0.158 0.000 1.366 268 N HN 0.671 nan 8.380 nan 0.000 0.493 269 S N -0.033 115.832 115.700 0.275 0.000 2.536 269 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 269 S C -1.204 173.577 174.600 0.301 0.000 1.134 269 S CA -0.875 57.455 58.200 0.217 0.000 0.897 269 S CB 0.822 64.078 63.200 0.093 0.000 1.094 269 S HN 0.408 nan 8.310 nan 0.000 0.473 270 F N -0.510 119.535 119.950 0.158 0.000 2.588 270 F HA 0.760 5.287 4.527 -0.000 0.000 0.310 270 F C -0.339 175.498 175.800 0.062 0.000 1.082 270 F CA -1.094 56.986 58.000 0.135 0.000 0.929 270 F CB 1.091 40.182 39.000 0.151 0.000 1.254 270 F HN 0.756 nan 8.300 nan 0.000 0.455 271 E N 1.685 121.930 120.200 0.075 0.000 2.366 271 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 271 E C -1.357 175.197 176.600 -0.077 0.000 1.051 271 E CA -0.523 55.839 56.400 -0.064 0.000 0.884 271 E CB 1.374 31.045 29.700 -0.048 0.000 1.006 271 E HN 0.631 nan 8.360 nan 0.000 0.417 272 V N 3.940 123.740 119.914 -0.191 0.000 2.876 272 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 272 V C -0.494 175.407 176.094 -0.322 0.000 1.085 272 V CA -0.883 61.260 62.300 -0.262 0.000 0.945 272 V CB 1.923 33.538 31.823 -0.348 0.000 1.017 272 V HN 0.693 nan 8.190 nan 0.000 0.428 273 R N 2.380 122.635 120.500 -0.407 0.000 2.518 273 R HA 0.574 4.914 4.340 -0.000 0.000 0.296 273 R C -1.949 174.218 176.300 -0.221 0.000 1.080 273 R CA -0.405 55.500 56.100 -0.324 0.000 0.922 273 R CB 1.980 31.997 30.300 -0.472 0.000 1.184 273 R HN 0.555 nan 8.270 nan 0.000 0.445 274 V N 5.896 125.738 119.914 -0.121 0.000 2.313 274 V HA 0.148 4.268 4.120 -0.000 0.000 0.252 274 V C 0.874 176.985 176.094 0.028 0.000 1.112 274 V CA -0.453 61.827 62.300 -0.033 0.000 0.984 274 V CB -0.683 31.167 31.823 0.044 0.000 1.157 274 V HN 0.835 nan 8.190 nan 0.000 0.493 275 C N 2.468 121.798 119.300 0.050 0.000 2.651 275 C HA 0.932 5.392 4.460 -0.000 0.000 0.416 275 C C 1.782 176.819 174.990 0.079 0.000 1.818 275 C CA 0.048 59.111 59.018 0.075 0.000 1.790 275 C CB 1.280 29.086 27.740 0.109 0.000 2.048 275 C HN 0.651 nan 8.230 nan 0.000 0.470 276 A N -1.129 121.735 122.820 0.073 0.000 1.997 276 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 276 A C 0.940 178.560 177.584 0.059 0.000 1.178 276 A CA 0.821 52.895 52.037 0.062 0.000 0.698 276 A CB -0.542 18.489 19.000 0.051 0.000 0.842 276 A HN 0.940 nan 8.150 nan 0.000 0.458 277 C N -0.033 119.304 119.300 0.062 0.000 3.188 277 C HA 0.401 4.861 4.460 -0.000 0.000 0.230 277 C C -1.759 173.263 174.990 0.053 0.000 1.239 277 C CA -0.974 58.072 59.018 0.046 0.000 1.494 277 C CB 0.306 28.062 27.740 0.026 0.000 1.798 277 C HN 0.331 nan 8.230 nan 0.000 0.458 278 P HA -0.182 nan 4.420 nan 0.000 0.218 278 P C 1.756 179.028 177.300 -0.046 0.000 1.152 278 P CA 2.231 65.399 63.100 0.113 0.000 0.857 278 P CB 0.223 32.004 31.700 0.136 0.000 0.787 279 G N -0.261 108.513 108.800 -0.043 0.000 2.511 279 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 279 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 279 G C 1.674 176.490 174.900 -0.140 0.000 1.218 279 G CA 1.126 46.170 45.100 -0.092 0.000 0.788 279 G HN 0.204 nan 8.290 nan 0.000 0.560 280 R N 0.659 121.109 120.500 -0.083 0.000 2.122 280 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 280 R C 2.299 178.525 176.300 -0.124 0.000 1.129 280 R CA 2.462 58.515 56.100 -0.078 0.000 0.925 280 R CB -0.729 29.551 30.300 -0.033 0.000 0.850 280 R HN 0.366 nan 8.270 nan 0.000 0.431 281 D N -0.753 119.585 120.400 -0.103 0.000 2.133 281 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 281 D C 2.053 178.089 176.300 -0.439 0.000 0.997 281 D CA 1.613 55.547 54.000 -0.110 0.000 0.840 281 D CB -0.128 40.749 40.800 0.129 0.000 0.947 281 D HN 0.263 nan 8.370 nan 0.000 0.452 282 R N 0.673 120.662 120.500 -0.851 0.000 2.073 282 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 282 R C 2.270 178.265 176.300 -0.508 0.000 1.134 282 R CA 1.135 56.531 56.100 -1.173 0.000 0.952 282 R CB -0.029 29.674 30.300 -0.995 0.000 0.850 282 R HN 0.096 nan 8.270 nan 0.000 0.433 283 R N 0.167 120.473 120.500 -0.323 0.000 2.080 283 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 283 R C 2.318 178.530 176.300 -0.146 0.000 1.137 283 R CA 2.452 58.439 56.100 -0.189 0.000 0.943 283 R CB -0.499 29.722 30.300 -0.131 0.000 0.846 283 R HN 0.452 nan 8.270 nan 0.000 0.431 284 T N -1.384 113.091 114.554 -0.131 0.000 2.674 284 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 284 T C 1.681 176.343 174.700 -0.063 0.000 1.039 284 T CA 1.446 63.499 62.100 -0.077 0.000 1.150 284 T CB -0.447 68.391 68.868 -0.051 0.000 0.864 284 T HN 0.396 nan 8.240 nan 0.000 0.427 285 E N 1.144 121.303 120.200 -0.067 0.000 2.160 285 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 285 E C 2.403 178.989 176.600 -0.024 0.000 0.991 285 E CA 1.295 57.691 56.400 -0.006 0.000 0.810 285 E CB -0.130 29.626 29.700 0.094 0.000 0.742 285 E HN 0.701 nan 8.360 nan 0.000 0.466 286 E N 0.497 120.651 120.200 -0.078 0.000 2.107 286 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 286 E C 1.938 178.509 176.600 -0.049 0.000 0.982 286 E CA 0.433 56.792 56.400 -0.068 0.000 0.809 286 E CB 0.044 29.680 29.700 -0.107 0.000 0.756 286 E HN 0.241 nan 8.360 nan 0.000 0.459 287 E N 0.936 121.105 120.200 -0.053 0.000 2.160 287 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 287 E C 1.132 177.718 176.600 -0.024 0.000 0.991 287 E CA 0.612 56.989 56.400 -0.038 0.000 0.810 287 E CB 0.128 29.804 29.700 -0.040 0.000 0.742 287 E HN 0.119 nan 8.360 nan 0.000 0.466 288 N N 0.829 119.518 118.700 -0.018 0.000 2.551 288 N HA 0.011 4.751 4.740 -0.000 0.000 0.199 288 N C 0.085 175.592 175.510 -0.006 0.000 1.277 288 N CA 0.384 53.429 53.050 -0.008 0.000 0.870 288 N CB -0.231 38.256 38.487 0.001 0.000 1.028 288 N HN 0.134 nan 8.380 nan 0.000 0.452 289 L N 0.000 121.216 121.223 -0.012 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502