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_W 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 0.000 174.515 174.600 -0.141 0.000 1.055 91 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 91 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 92 P HA 0.651 nan 4.420 nan 0.000 0.278 92 P C -0.256 176.883 177.300 -0.268 0.000 1.266 92 P CA -0.759 62.156 63.100 -0.308 0.000 0.807 92 P CB 0.825 32.192 31.700 -0.555 0.000 1.094 93 L N 0.028 121.146 121.223 -0.176 0.000 2.397 93 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 93 L C 0.872 177.777 176.870 0.057 0.000 1.040 93 L CA -0.808 54.003 54.840 -0.049 0.000 0.800 93 L CB 1.248 43.304 42.059 -0.005 0.000 1.324 93 L HN 0.605 nan 8.230 nan 0.000 0.469 94 S N -2.054 113.731 115.700 0.143 0.000 2.607 94 S HA 0.312 4.782 4.470 -0.000 0.000 0.303 94 S C 0.361 175.045 174.600 0.141 0.000 1.086 94 S CA -0.134 58.213 58.200 0.245 0.000 0.995 94 S CB 1.768 65.098 63.200 0.217 0.000 1.084 94 S HN 0.647 nan 8.310 nan 0.000 0.507 95 S N 0.688 116.464 115.700 0.126 0.000 2.478 95 S HA 0.139 4.609 4.470 -0.000 0.000 0.222 95 S C 0.875 175.504 174.600 0.048 0.000 1.008 95 S CA 0.259 58.502 58.200 0.073 0.000 0.928 95 S CB -0.716 62.520 63.200 0.059 0.000 0.781 95 S HN 1.092 nan 8.310 nan 0.000 0.518 96 S N 0.423 116.150 115.700 0.046 0.000 2.651 96 S HA 0.761 5.231 4.470 -0.000 0.000 0.291 96 S C -0.701 173.921 174.600 0.037 0.000 1.141 96 S CA -0.771 57.447 58.200 0.029 0.000 1.027 96 S CB 1.755 64.963 63.200 0.012 0.000 1.043 96 S HN 0.226 nan 8.310 nan 0.000 0.530 97 V N 2.740 122.671 119.914 0.028 0.000 2.568 97 V HA 0.366 4.486 4.120 -0.000 0.000 0.276 97 V C -2.308 173.800 176.094 0.023 0.000 1.002 97 V CA -1.316 61.003 62.300 0.031 0.000 0.879 97 V CB 1.054 32.896 31.823 0.032 0.000 1.040 97 V HN 0.989 nan 8.190 nan 0.000 0.457 98 P HA 0.080 nan 4.420 nan 0.000 0.263 98 P C 0.221 177.534 177.300 0.022 0.000 1.175 98 P CA 0.391 63.503 63.100 0.019 0.000 0.761 98 P CB 0.763 32.476 31.700 0.021 0.000 0.794 99 S N 1.860 117.572 115.700 0.020 0.000 2.580 99 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 99 S C 0.758 175.382 174.600 0.039 0.000 1.329 99 S CA -0.530 57.684 58.200 0.023 0.000 1.036 99 S CB 0.825 64.032 63.200 0.012 0.000 0.919 99 S HN 0.621 nan 8.310 nan 0.000 0.515 100 Q N 0.148 119.975 119.800 0.045 0.000 2.175 100 Q HA 0.271 4.611 4.340 -0.000 0.000 0.225 100 Q C -0.646 175.403 176.000 0.081 0.000 0.837 100 Q CA -0.802 55.038 55.803 0.062 0.000 1.032 100 Q CB 0.091 28.858 28.738 0.050 0.000 1.137 100 Q HN 0.371 nan 8.270 nan 0.000 0.483 101 K N 2.234 122.678 120.400 0.074 0.000 2.416 101 K HA 0.147 4.467 4.320 -0.000 0.000 0.283 101 K C -0.167 176.516 176.600 0.139 0.000 1.037 101 K CA 0.118 56.456 56.287 0.085 0.000 0.995 101 K CB 0.694 33.225 32.500 0.052 0.000 0.938 101 K HN 0.084 nan 8.250 nan 0.000 0.475 102 T N 3.171 117.816 114.554 0.153 0.000 2.888 102 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 102 T C -0.387 174.477 174.700 0.274 0.000 1.001 102 T CA 0.211 62.429 62.100 0.196 0.000 1.147 102 T CB -0.044 68.916 68.868 0.153 0.000 0.931 102 T HN 0.362 nan 8.240 nan 0.000 0.541 103 Y N 2.174 122.554 120.300 0.134 0.000 2.317 103 Y HA 0.258 4.808 4.550 -0.000 0.000 0.325 103 Y C 0.804 176.808 175.900 0.174 0.000 1.066 103 Y CA -1.129 57.045 58.100 0.123 0.000 1.203 103 Y CB 1.135 39.656 38.460 0.101 0.000 1.127 103 Y HN 0.665 nan 8.280 nan 0.000 0.451 104 Q N 4.014 123.738 119.800 -0.128 0.000 2.311 104 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 104 Q C 1.183 176.996 176.000 -0.312 0.000 0.954 104 Q CA 0.723 56.462 55.803 -0.107 0.000 0.885 104 Q CB 0.217 28.927 28.738 -0.047 0.000 0.963 104 Q HN 1.037 nan 8.270 nan 0.000 0.471 105 G N 0.798 109.040 108.800 -0.931 0.000 2.692 105 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 105 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 105 G C 0.357 175.041 174.900 -0.359 0.000 1.340 105 G CA -0.008 44.569 45.100 -0.871 0.000 0.896 105 G HN 0.272 nan 8.290 nan 0.000 0.570 106 S N -0.421 115.091 115.700 -0.313 0.000 2.607 106 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 106 S C 1.209 175.498 174.600 -0.519 0.000 0.969 106 S CA 1.750 59.709 58.200 -0.402 0.000 0.927 106 S CB -0.145 62.747 63.200 -0.514 0.000 0.772 106 S HN 0.495 nan 8.310 nan 0.000 0.533 107 Y N 0.372 120.619 120.300 -0.089 0.000 2.481 107 Y HA 0.372 4.922 4.550 -0.000 0.000 0.247 107 Y C 1.437 177.332 175.900 -0.008 0.000 1.151 107 Y CA -0.505 57.564 58.100 -0.051 0.000 1.238 107 Y CB 0.022 38.433 38.460 -0.081 0.000 1.179 107 Y HN 0.191 nan 8.280 nan 0.000 0.524 108 G N 1.553 110.402 108.800 0.081 0.000 2.370 108 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.295 108 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.295 108 G C -0.348 174.643 174.900 0.153 0.000 1.045 108 G CA -0.257 44.886 45.100 0.072 0.000 1.199 108 G HN 0.271 nan 8.290 nan 0.000 0.513 109 F N 2.206 122.152 119.950 -0.007 0.000 2.472 109 F HA 0.649 5.176 4.527 -0.000 0.000 0.364 109 F C 0.866 176.692 175.800 0.042 0.000 1.090 109 F CA -0.713 57.297 58.000 0.016 0.000 1.188 109 F CB 0.474 39.467 39.000 -0.011 0.000 1.105 109 F HN 0.396 nan 8.300 nan 0.000 0.536 110 R N 5.665 125.887 120.500 -0.463 0.000 2.867 110 R HA 0.656 4.996 4.340 -0.000 0.000 0.268 110 R C -1.499 174.495 176.300 -0.511 0.000 1.014 110 R CA -1.223 54.641 56.100 -0.394 0.000 0.946 110 R CB 2.134 32.346 30.300 -0.147 0.000 1.208 110 R HN 0.576 nan 8.270 nan 0.000 0.477 111 L N 0.435 121.426 121.223 -0.386 0.000 2.334 111 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 111 L C 0.315 176.883 176.870 -0.504 0.000 1.014 111 L CA -0.772 53.805 54.840 -0.439 0.000 0.815 111 L CB 2.105 43.899 42.059 -0.441 0.000 1.268 111 L HN 0.769 nan 8.230 nan 0.000 0.428 112 G N 1.353 109.817 108.800 -0.560 0.000 2.481 112 G HA2 0.764 4.724 3.960 -0.000 0.000 0.315 112 G HA3 0.764 4.724 3.960 -0.000 0.000 0.315 112 G C -1.611 172.677 174.900 -1.019 0.000 1.231 112 G CA -0.266 44.540 45.100 -0.491 0.000 0.968 112 G HN 0.271 nan 8.290 nan 0.000 0.482 113 F N 0.280 120.061 119.950 -0.282 0.000 2.573 113 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 113 F C -0.163 175.469 175.800 -0.281 0.000 1.148 113 F CA -0.839 56.958 58.000 -0.338 0.000 0.940 113 F CB 2.040 40.620 39.000 -0.700 0.000 1.214 113 F HN 0.189 nan 8.300 nan 0.000 0.448 114 L N 4.394 125.614 121.223 -0.004 0.000 2.525 114 L HA 0.023 4.363 4.340 -0.000 0.000 0.278 114 L C 0.585 177.431 176.870 -0.040 0.000 1.218 114 L CA 0.398 55.204 54.840 -0.056 0.000 0.878 114 L CB -0.123 41.959 42.059 0.038 0.000 1.127 114 L HN 0.437 nan 8.230 nan 0.000 0.492 115 H N 3.152 122.310 119.070 0.147 0.000 2.982 115 H HA 0.145 4.701 4.556 -0.000 0.000 0.261 115 H C 0.754 176.141 175.328 0.098 0.000 1.603 115 H CA -0.080 56.048 56.048 0.132 0.000 1.398 115 H CB 0.177 30.000 29.762 0.101 0.000 1.693 115 H HN 0.582 nan 8.280 nan 0.000 0.535 116 S N 1.469 117.279 115.700 0.184 0.000 2.603 116 S HA 0.153 4.623 4.470 -0.000 0.000 0.220 116 S C 1.427 176.086 174.600 0.099 0.000 0.967 116 S CA 0.310 58.584 58.200 0.123 0.000 0.920 116 S CB 0.230 63.493 63.200 0.105 0.000 0.773 116 S HN 1.026 nan 8.310 nan 0.000 0.529 117 G N 1.568 110.434 108.800 0.110 0.000 2.693 117 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 117 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 117 G C 0.140 175.057 174.900 0.028 0.000 1.354 117 G CA -0.055 45.081 45.100 0.060 0.000 0.873 117 G HN 0.724 nan 8.290 nan 0.000 0.562 118 T N -2.480 112.072 114.554 -0.003 0.000 3.415 118 T HA 0.785 5.135 4.350 -0.000 0.000 0.282 118 T C 0.859 175.540 174.700 -0.032 0.000 1.007 118 T CA 1.155 63.233 62.100 -0.037 0.000 0.958 118 T CB 0.254 69.080 68.868 -0.070 0.000 1.171 118 T HN 2.204 nan 8.240 nan 0.000 0.500 119 A N 1.793 124.606 122.820 -0.010 0.000 2.325 119 A HA 0.568 4.888 4.320 -0.000 0.000 0.260 119 A C 1.278 178.855 177.584 -0.011 0.000 1.133 119 A CA -0.316 51.716 52.037 -0.007 0.000 0.801 119 A CB 0.376 19.379 19.000 0.006 0.000 1.092 119 A HN 0.373 nan 8.150 nan 0.000 0.504 120 K N -0.094 120.302 120.400 -0.006 0.000 2.314 120 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 120 K C 1.494 178.097 176.600 0.005 0.000 1.045 120 K CA 1.302 57.586 56.287 -0.005 0.000 0.988 120 K CB 0.132 32.629 32.500 -0.004 0.000 0.783 120 K HN 0.617 nan 8.250 nan 0.000 0.484 121 S N -0.298 115.407 115.700 0.009 0.000 2.614 121 S HA 0.172 4.642 4.470 -0.000 0.000 0.230 121 S C 0.445 175.058 174.600 0.022 0.000 0.952 121 S CA -0.712 57.498 58.200 0.016 0.000 0.949 121 S CB -0.381 62.828 63.200 0.015 0.000 0.786 121 S HN -0.153 nan 8.310 nan 0.000 0.478 122 V N 2.368 122.295 119.914 0.023 0.000 2.715 122 V HA 0.125 4.245 4.120 -0.000 0.000 0.299 122 V C 1.401 177.522 176.094 0.045 0.000 1.054 122 V CA 0.299 62.619 62.300 0.034 0.000 1.077 122 V CB 0.969 32.812 31.823 0.033 0.000 0.972 122 V HN 0.489 nan 8.190 nan 0.000 0.484 123 T N 1.563 116.149 114.554 0.053 0.000 3.021 123 T HA 0.057 4.407 4.350 -0.000 0.000 0.245 123 T C 0.315 175.069 174.700 0.091 0.000 1.028 123 T CA 0.592 62.730 62.100 0.063 0.000 1.139 123 T CB 0.262 69.159 68.868 0.048 0.000 0.884 123 T HN 0.709 nan 8.240 nan 0.000 0.457 124 C N 2.110 121.469 119.300 0.098 0.000 2.607 124 C HA 0.729 5.189 4.460 -0.000 0.000 0.350 124 C C -0.573 174.506 174.990 0.148 0.000 1.101 124 C CA -0.461 58.639 59.018 0.137 0.000 1.282 124 C CB 0.495 28.317 27.740 0.137 0.000 1.825 124 C HN 0.356 nan 8.230 nan 0.000 0.460 125 T N 4.238 118.902 114.554 0.184 0.000 2.900 125 T HA 0.633 4.983 4.350 -0.000 0.000 0.295 125 T C -1.654 173.210 174.700 0.273 0.000 1.044 125 T CA -0.194 62.019 62.100 0.189 0.000 0.995 125 T CB 1.396 70.332 68.868 0.114 0.000 1.072 125 T HN 0.762 nan 8.240 nan 0.000 0.473 126 Y N 2.482 122.846 120.300 0.106 0.000 2.446 126 Y HA 0.680 5.230 4.550 -0.000 0.000 0.338 126 Y C -0.261 175.701 175.900 0.103 0.000 1.055 126 Y CA -0.964 57.154 58.100 0.030 0.000 1.101 126 Y CB 2.010 40.404 38.460 -0.110 0.000 1.221 126 Y HN 0.548 nan 8.280 nan 0.000 0.460 127 S N 7.141 122.378 115.700 -0.772 0.000 2.622 127 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 127 S C -2.350 171.745 174.600 -0.842 0.000 1.197 127 S CA -1.648 56.249 58.200 -0.506 0.000 1.146 127 S CB 0.984 64.138 63.200 -0.076 0.000 1.007 127 S HN 0.599 nan 8.310 nan 0.000 0.478 128 P HA -0.050 nan 4.420 nan 0.000 0.216 128 P C 1.407 178.650 177.300 -0.095 0.000 1.150 128 P CA 1.260 64.244 63.100 -0.194 0.000 0.837 128 P CB 0.125 31.878 31.700 0.089 0.000 0.786 129 A N -1.601 121.165 122.820 -0.091 0.000 2.070 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 129 A C 1.644 179.208 177.584 -0.034 0.000 1.159 129 A CA 1.568 53.581 52.037 -0.040 0.000 0.656 129 A CB -1.043 17.936 19.000 -0.034 0.000 0.800 129 A HN 0.136 nan 8.150 nan 0.000 0.453 130 L N -1.304 119.876 121.223 -0.071 0.000 2.966 130 L HA 0.268 4.608 4.340 -0.000 0.000 0.262 130 L C 0.829 177.671 176.870 -0.046 0.000 1.165 130 L CA 0.476 55.295 54.840 -0.034 0.000 0.978 130 L CB -0.640 41.425 42.059 0.011 0.000 1.337 130 L HN 0.615 nan 8.230 nan 0.000 0.563 131 N N 0.986 119.628 118.700 -0.097 0.000 2.708 131 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 131 N C 0.217 175.776 175.510 0.080 0.000 1.097 131 N CA 0.510 53.604 53.050 0.072 0.000 0.710 131 N CB -0.236 38.356 38.487 0.174 0.000 1.032 131 N HN 0.370 nan 8.380 nan 0.000 0.551 132 K N 0.988 121.306 120.400 -0.136 0.000 2.292 132 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 132 K C -0.730 175.745 176.600 -0.207 0.000 0.940 132 K CA -0.651 55.527 56.287 -0.181 0.000 0.811 132 K CB 1.241 33.536 32.500 -0.341 0.000 1.120 132 K HN 0.213 nan 8.250 nan 0.000 0.428 133 M N 5.409 124.944 119.600 -0.108 0.000 2.114 133 M HA 0.368 4.848 4.480 -0.000 0.000 0.332 133 M C -1.662 174.563 176.300 -0.125 0.000 1.014 133 M CA -0.744 54.581 55.300 0.042 0.000 0.956 133 M CB 0.566 33.264 32.600 0.164 0.000 1.551 133 M HN 0.470 nan 8.290 nan 0.000 0.427 134 F N 4.778 124.743 119.950 0.025 0.000 2.404 134 F HA 0.576 5.103 4.527 -0.000 0.000 0.345 134 F C 0.421 176.243 175.800 0.037 0.000 1.110 134 F CA -0.630 57.375 58.000 0.008 0.000 1.130 134 F CB 0.799 39.798 39.000 -0.002 0.000 1.129 134 F HN 0.713 nan 8.300 nan 0.000 0.500 135 C N 0.957 120.359 119.300 0.170 0.000 3.318 135 C HA 0.665 5.125 4.460 -0.000 0.000 0.322 135 C C -0.837 174.228 174.990 0.124 0.000 1.398 135 C CA -1.169 57.943 59.018 0.156 0.000 1.339 135 C CB 1.291 29.142 27.740 0.184 0.000 1.668 135 C HN 0.838 nan 8.230 nan 0.000 0.462 136 Q N 0.557 120.428 119.800 0.119 0.000 2.256 136 Q HA 0.523 4.863 4.340 -0.000 0.000 0.232 136 Q C -0.506 175.557 176.000 0.104 0.000 0.965 136 Q CA -0.706 55.156 55.803 0.098 0.000 0.908 136 Q CB 1.058 29.844 28.738 0.080 0.000 1.209 136 Q HN 0.679 nan 8.270 nan 0.000 0.489 137 L N 1.411 122.682 121.223 0.081 0.000 2.499 137 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 137 L C 0.029 176.937 176.870 0.062 0.000 1.195 137 L CA 1.238 56.117 54.840 0.064 0.000 0.882 137 L CB 0.027 42.103 42.059 0.028 0.000 1.133 137 L HN 0.855 nan 8.230 nan 0.000 0.483 138 A N 3.094 125.956 122.820 0.069 0.000 2.640 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.300 138 A C 0.304 177.928 177.584 0.065 0.000 1.499 138 A CA 1.068 53.139 52.037 0.056 0.000 0.759 138 A CB -1.852 17.160 19.000 0.021 0.000 1.048 138 A HN 0.556 nan 8.150 nan 0.000 0.450 139 K N -0.030 120.427 120.400 0.096 0.000 2.318 139 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 139 K C 0.111 176.760 176.600 0.081 0.000 0.942 139 K CA -0.483 55.849 56.287 0.076 0.000 0.808 139 K CB 1.415 33.964 32.500 0.080 0.000 1.189 139 K HN 0.307 nan 8.250 nan 0.000 0.428 140 T N 1.425 115.992 114.554 0.022 0.000 2.831 140 T HA 0.002 4.352 4.350 -0.000 0.000 0.291 140 T C -0.015 174.694 174.700 0.014 0.000 0.981 140 T CA 0.332 62.410 62.100 -0.037 0.000 1.174 140 T CB -0.407 68.348 68.868 -0.189 0.000 0.929 140 T HN 0.399 nan 8.240 nan 0.000 0.532 141 C N 8.223 127.583 119.300 0.101 0.000 2.362 141 C HA 0.358 4.818 4.460 -0.000 0.000 0.309 141 C C -1.968 173.153 174.990 0.218 0.000 1.110 141 C CA -1.767 57.378 59.018 0.212 0.000 1.485 141 C CB 0.327 28.308 27.740 0.403 0.000 1.949 141 C HN 0.658 nan 8.230 nan 0.000 0.419 142 P HA 0.226 nan 4.420 nan 0.000 0.271 142 P C -0.806 176.595 177.300 0.169 0.000 1.226 142 P CA 0.433 63.648 63.100 0.191 0.000 0.765 142 P CB 1.210 32.984 31.700 0.123 0.000 0.835 143 V N 4.902 124.886 119.914 0.117 0.000 2.531 143 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 143 V C 0.283 176.300 176.094 -0.127 0.000 1.034 143 V CA -0.595 61.697 62.300 -0.014 0.000 0.865 143 V CB 1.676 33.634 31.823 0.226 0.000 0.995 143 V HN 0.477 nan 8.190 nan 0.000 0.424 144 Q N 4.012 123.643 119.800 -0.283 0.000 2.241 144 Q HA 0.570 4.910 4.340 -0.000 0.000 0.254 144 Q C -1.324 174.547 176.000 -0.216 0.000 0.917 144 Q CA -0.876 54.781 55.803 -0.243 0.000 0.919 144 Q CB 2.176 30.827 28.738 -0.145 0.000 1.237 144 Q HN 0.427 nan 8.270 nan 0.000 0.434 145 L N 2.989 124.087 121.223 -0.209 0.000 2.321 145 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 145 L C -1.256 175.531 176.870 -0.138 0.000 1.050 145 L CA -0.154 54.668 54.840 -0.031 0.000 0.893 145 L CB -0.094 42.111 42.059 0.244 0.000 1.272 145 L HN 0.550 nan 8.230 nan 0.000 0.435 146 W N 3.687 124.901 121.300 -0.144 0.000 2.335 146 W HA 0.596 5.256 4.660 -0.000 0.000 0.306 146 W C 0.100 176.609 176.519 -0.016 0.000 1.216 146 W CA -0.390 56.905 57.345 -0.083 0.000 1.237 146 W CB 1.312 30.687 29.460 -0.141 0.000 1.243 146 W HN 0.181 nan 8.180 nan 0.000 0.493 147 V N 4.910 124.955 119.914 0.219 0.000 2.789 147 V HA 0.294 4.414 4.120 -0.000 0.000 0.311 147 V C 0.267 176.467 176.094 0.177 0.000 1.073 147 V CA -0.514 61.905 62.300 0.199 0.000 0.921 147 V CB 2.099 34.008 31.823 0.142 0.000 1.009 147 V HN 0.601 nan 8.190 nan 0.000 0.426 148 D N 2.554 123.050 120.400 0.160 0.000 2.120 148 D HA 0.020 4.660 4.640 -0.000 0.000 0.202 148 D C 0.637 177.009 176.300 0.121 0.000 0.972 148 D CA 1.591 55.667 54.000 0.127 0.000 0.837 148 D CB 0.190 41.045 40.800 0.092 0.000 0.989 148 D HN 0.692 nan 8.370 nan 0.000 0.469 149 S N 0.717 116.509 115.700 0.153 0.000 2.640 149 S HA 0.310 4.780 4.470 -0.000 0.000 0.320 149 S C 0.021 174.736 174.600 0.192 0.000 1.097 149 S CA -0.931 57.367 58.200 0.163 0.000 1.092 149 S CB 1.184 64.478 63.200 0.157 0.000 0.988 149 S HN 0.125 nan 8.310 nan 0.000 0.470 150 T N 1.903 116.525 114.554 0.114 0.000 2.709 150 T HA 0.147 4.497 4.350 -0.000 0.000 0.269 150 T C -2.326 172.350 174.700 -0.040 0.000 1.008 150 T CA -0.565 61.576 62.100 0.068 0.000 1.194 150 T CB -0.921 68.003 68.868 0.093 0.000 0.986 150 T HN 0.364 nan 8.240 nan 0.000 0.508 151 P HA 0.208 nan 4.420 nan 0.000 0.271 151 P C -1.866 175.264 177.300 -0.283 0.000 1.233 151 P CA -1.248 61.373 63.100 -0.798 0.000 0.789 151 P CB -0.238 30.772 31.700 -1.150 0.000 0.951 152 P HA 0.135 nan 4.420 nan 0.000 0.271 152 P C -2.464 174.811 177.300 -0.042 0.000 1.244 152 P CA -1.168 61.901 63.100 -0.051 0.000 0.793 152 P CB -0.844 30.854 31.700 -0.004 0.000 0.984 153 P HA 0.117 nan 4.420 nan 0.000 0.275 153 P C 0.730 178.024 177.300 -0.011 0.000 1.227 153 P CA 0.545 63.644 63.100 -0.002 0.000 0.781 153 P CB 0.486 32.184 31.700 -0.004 0.000 0.906 154 G N 1.671 110.467 108.800 -0.008 0.000 2.213 154 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 154 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 154 G C 0.337 175.223 174.900 -0.023 0.000 0.992 154 G CA -0.001 45.089 45.100 -0.016 0.000 0.632 154 G HN 0.648 nan 8.290 nan 0.000 0.511 155 T N 1.618 116.151 114.554 -0.034 0.000 2.937 155 T HA 0.493 4.843 4.350 -0.000 0.000 0.316 155 T C 0.653 175.336 174.700 -0.028 0.000 1.079 155 T CA 0.501 62.556 62.100 -0.075 0.000 1.131 155 T CB 0.897 69.647 68.868 -0.196 0.000 1.000 155 T HN 0.516 nan 8.240 nan 0.000 0.549 156 R N 0.783 121.251 120.500 -0.054 0.000 2.854 156 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 156 R C -1.281 174.993 176.300 -0.045 0.000 0.996 156 R CA -0.799 55.283 56.100 -0.029 0.000 0.961 156 R CB 1.791 32.070 30.300 -0.034 0.000 1.182 156 R HN 0.378 nan 8.270 nan 0.000 0.479 157 V N 2.039 121.949 119.914 -0.005 0.000 2.378 157 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 157 V C -0.337 175.788 176.094 0.050 0.000 1.016 157 V CA -0.748 61.561 62.300 0.015 0.000 0.840 157 V CB 1.301 33.174 31.823 0.083 0.000 0.994 157 V HN 0.603 nan 8.190 nan 0.000 0.431 158 R N 3.601 124.131 120.500 0.050 0.000 2.589 158 R HA 0.845 5.185 4.340 -0.000 0.000 0.293 158 R C -0.637 175.727 176.300 0.107 0.000 0.963 158 R CA -0.375 55.765 56.100 0.066 0.000 0.905 158 R CB 1.836 32.155 30.300 0.031 0.000 1.144 158 R HN 0.784 nan 8.270 nan 0.000 0.459 159 A N 5.141 128.020 122.820 0.098 0.000 2.342 159 A HA 0.620 4.940 4.320 -0.000 0.000 0.323 159 A C -0.990 176.602 177.584 0.014 0.000 1.125 159 A CA -0.799 51.250 52.037 0.021 0.000 0.785 159 A CB 1.473 20.358 19.000 -0.192 0.000 1.221 159 A HN 0.819 nan 8.150 nan 0.000 0.463 160 M N 2.412 122.012 119.600 0.001 0.000 2.433 160 M HA 0.674 5.154 4.480 -0.000 0.000 0.290 160 M C -1.202 175.080 176.300 -0.031 0.000 1.173 160 M CA -0.469 54.841 55.300 0.017 0.000 0.905 160 M CB 2.049 34.670 32.600 0.035 0.000 1.692 160 M HN 0.924 nan 8.290 nan 0.000 0.462 161 A N 5.023 127.821 122.820 -0.038 0.000 2.337 161 A HA 0.913 5.233 4.320 -0.000 0.000 0.329 161 A C -1.025 176.464 177.584 -0.158 0.000 1.146 161 A CA -0.713 51.262 52.037 -0.103 0.000 0.800 161 A CB 0.805 19.756 19.000 -0.082 0.000 1.220 161 A HN 0.953 nan 8.150 nan 0.000 0.472 162 I N -2.112 118.341 120.570 -0.196 0.000 2.994 162 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 162 I C -1.476 174.497 176.117 -0.239 0.000 1.195 162 I CA -1.161 60.011 61.300 -0.213 0.000 1.001 162 I CB 1.531 39.488 38.000 -0.071 0.000 1.244 162 I HN 0.527 nan 8.210 nan 0.000 0.437 163 Y N 2.250 122.552 120.300 0.003 0.000 2.425 163 Y HA 0.228 4.778 4.550 -0.000 0.000 0.331 163 Y C 1.508 177.418 175.900 0.017 0.000 1.157 163 Y CA -0.032 58.077 58.100 0.016 0.000 1.372 163 Y CB 0.955 39.452 38.460 0.061 0.000 1.253 163 Y HN 0.641 nan 8.280 nan 0.000 0.536 164 K N 1.579 122.075 120.400 0.159 0.000 2.097 164 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 164 K C -0.159 176.495 176.600 0.090 0.000 1.050 164 K CA 0.904 57.242 56.287 0.085 0.000 0.938 164 K CB 0.118 32.646 32.500 0.047 0.000 0.718 164 K HN 0.726 nan 8.250 nan 0.000 0.442 165 Q N 1.125 121.002 119.800 0.127 0.000 2.293 165 Q HA 0.004 4.344 4.340 -0.000 0.000 0.263 165 Q C 1.024 177.030 176.000 0.009 0.000 1.002 165 Q CA -0.069 55.770 55.803 0.060 0.000 0.910 165 Q CB 1.502 30.280 28.738 0.068 0.000 1.185 165 Q HN 0.342 nan 8.270 nan 0.000 0.401 166 S N 2.520 118.205 115.700 -0.025 0.000 2.407 166 S HA -0.284 4.186 4.470 -0.000 0.000 0.235 166 S C 1.567 176.106 174.600 -0.101 0.000 1.036 166 S CA 1.533 59.711 58.200 -0.037 0.000 1.013 166 S CB -0.160 63.020 63.200 -0.034 0.000 0.820 166 S HN 0.750 nan 8.310 nan 0.000 0.476 167 Q N 1.061 120.717 119.800 -0.240 0.000 2.439 167 Q HA -0.122 4.218 4.340 -0.000 0.000 0.211 167 Q C 0.678 176.414 176.000 -0.440 0.000 0.978 167 Q CA 1.686 57.261 55.803 -0.380 0.000 0.897 167 Q CB -0.781 27.638 28.738 -0.532 0.000 0.956 167 Q HN 0.948 nan 8.270 nan 0.000 0.483 168 H N -1.391 117.658 119.070 -0.036 0.000 3.233 168 H HA 0.321 4.877 4.556 -0.000 0.000 0.263 168 H C 1.532 176.891 175.328 0.051 0.000 1.168 168 H CA -0.156 55.846 56.048 -0.077 0.000 1.159 168 H CB 0.421 30.023 29.762 -0.265 0.000 1.593 168 H HN 0.002 nan 8.280 nan 0.000 0.580 169 M N 1.253 120.945 119.600 0.153 0.000 2.260 169 M HA -0.167 4.312 4.480 -0.000 0.000 0.261 169 M C 1.712 178.098 176.300 0.143 0.000 1.066 169 M CA 1.850 57.246 55.300 0.161 0.000 1.082 169 M CB 0.011 32.661 32.600 0.083 0.000 1.388 169 M HN 0.407 nan 8.290 nan 0.000 0.419 170 T N -2.950 111.669 114.554 0.109 0.000 3.085 170 T HA -0.000 4.350 4.350 -0.000 0.000 0.263 170 T C 0.620 175.385 174.700 0.109 0.000 1.127 170 T CA 0.114 62.268 62.100 0.090 0.000 1.103 170 T CB -0.272 68.630 68.868 0.057 0.000 0.921 170 T HN 0.434 nan 8.240 nan 0.000 0.510 171 E N 1.380 121.675 120.200 0.159 0.000 2.289 171 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 171 E C -0.776 175.979 176.600 0.259 0.000 1.032 171 E CA -0.550 55.951 56.400 0.168 0.000 0.854 171 E CB 0.997 30.751 29.700 0.091 0.000 1.046 171 E HN 0.065 nan 8.360 nan 0.000 0.409 172 V N 4.945 124.934 119.914 0.125 0.000 2.572 172 V HA -0.010 4.110 4.120 -0.000 0.000 0.291 172 V C 0.140 176.248 176.094 0.023 0.000 1.039 172 V CA -0.267 62.046 62.300 0.021 0.000 1.055 172 V CB 1.270 33.035 31.823 -0.096 0.000 0.969 172 V HN 0.481 nan 8.190 nan 0.000 0.482 173 V N 8.035 127.854 119.914 -0.158 0.000 2.427 173 V HA 0.414 4.534 4.120 -0.000 0.000 0.268 173 V C 0.490 176.510 176.094 -0.123 0.000 1.046 173 V CA -0.005 62.130 62.300 -0.275 0.000 0.970 173 V CB 0.301 31.846 31.823 -0.464 0.000 1.001 173 V HN 1.042 nan 8.190 nan 0.000 0.476 174 R N 4.180 124.670 120.500 -0.017 0.000 2.781 174 R HA 0.651 4.991 4.340 -0.000 0.000 0.269 174 R C -0.783 175.573 176.300 0.093 0.000 1.025 174 R CA -1.218 54.918 56.100 0.061 0.000 0.914 174 R CB 1.740 32.072 30.300 0.053 0.000 1.236 174 R HN 0.410 nan 8.270 nan 0.000 0.465 175 R N 0.279 120.845 120.500 0.111 0.000 2.694 175 R HA 0.145 4.485 4.340 -0.000 0.000 0.268 175 R C 0.563 176.939 176.300 0.126 0.000 1.061 175 R CA -0.014 56.161 56.100 0.126 0.000 1.133 175 R CB 0.205 30.579 30.300 0.123 0.000 1.020 175 R HN 0.791 nan 8.270 nan 0.000 0.475 176 C N 0.898 120.292 119.300 0.157 0.000 2.633 176 C HA 0.236 4.696 4.460 -0.000 0.000 0.345 176 C C -1.113 173.940 174.990 0.104 0.000 1.384 176 C CA -1.505 57.586 59.018 0.120 0.000 2.418 176 C CB 0.302 28.115 27.740 0.122 0.000 2.425 176 C HN 0.595 nan 8.230 nan 0.000 0.705 177 P HA -0.194 nan 4.420 nan 0.000 0.215 177 P C 1.733 179.070 177.300 0.063 0.000 1.157 177 P CA 2.018 65.152 63.100 0.056 0.000 0.874 177 P CB -0.405 31.320 31.700 0.042 0.000 0.790 178 H N -0.526 118.522 119.070 -0.036 0.000 2.253 178 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 178 H C 1.881 177.198 175.328 -0.019 0.000 1.064 178 H CA 1.958 57.960 56.048 -0.075 0.000 1.264 178 H CB -0.952 28.693 29.762 -0.196 0.000 1.371 178 H HN 0.218 nan 8.280 nan 0.000 0.493 179 H N 0.174 119.288 119.070 0.073 0.000 2.460 179 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 179 H C 2.007 177.300 175.328 -0.058 0.000 1.103 179 H CA 1.300 57.348 56.048 0.001 0.000 1.292 179 H CB 0.077 29.916 29.762 0.128 0.000 1.376 179 H HN 0.669 nan 8.280 nan 0.000 0.531 180 E N 0.998 121.249 120.200 0.085 0.000 2.494 180 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 180 E C 1.101 177.691 176.600 -0.017 0.000 1.074 180 E CA 0.108 56.529 56.400 0.036 0.000 0.867 180 E CB 0.308 30.035 29.700 0.044 0.000 0.924 180 E HN 0.377 nan 8.360 nan 0.000 0.502 181 R N -0.022 120.433 120.500 -0.074 0.000 2.577 181 R HA 0.270 4.610 4.340 -0.000 0.000 0.344 181 R C -0.394 175.839 176.300 -0.113 0.000 1.037 181 R CA -0.368 55.676 56.100 -0.094 0.000 1.102 181 R CB 0.507 30.737 30.300 -0.115 0.000 1.313 181 R HN 0.171 nan 8.270 nan 0.000 0.561 182 C N -0.045 119.199 119.300 -0.093 0.000 2.362 182 C HA 0.235 4.695 4.460 -0.000 0.000 0.363 182 C C 1.724 176.696 174.990 -0.031 0.000 1.220 182 C CA -0.375 58.605 59.018 -0.063 0.000 2.379 182 C CB 1.690 29.418 27.740 -0.020 0.000 2.351 182 C HN 0.358 nan 8.230 nan 0.000 0.582 183 S N 0.694 116.383 115.700 -0.018 0.000 2.660 183 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 183 S C 0.877 175.473 174.600 -0.008 0.000 0.948 183 S CA 0.121 58.314 58.200 -0.013 0.000 0.948 183 S CB -0.520 62.676 63.200 -0.007 0.000 0.779 183 S HN 0.907 nan 8.310 nan 0.000 0.487 184 D N 1.056 121.451 120.400 -0.007 0.000 2.378 184 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 184 D C 0.610 176.900 176.300 -0.017 0.000 1.012 184 D CA 0.080 54.077 54.000 -0.006 0.000 0.905 184 D CB -0.367 40.431 40.800 -0.003 0.000 0.895 184 D HN 0.144 nan 8.370 nan 0.000 0.532 185 S N 1.054 116.739 115.700 -0.025 0.000 2.596 185 S HA -0.065 4.405 4.470 -0.000 0.000 0.298 185 S C 1.111 175.693 174.600 -0.029 0.000 1.255 185 S CA -0.089 58.088 58.200 -0.039 0.000 1.083 185 S CB 0.338 63.514 63.200 -0.040 0.000 0.837 185 S HN 0.373 nan 8.310 nan 0.000 0.499 186 D N 3.820 124.200 120.400 -0.033 0.000 2.347 186 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 186 D C 1.358 177.651 176.300 -0.010 0.000 0.985 186 D CA 0.942 54.935 54.000 -0.013 0.000 0.879 186 D CB -0.354 40.447 40.800 0.002 0.000 0.919 186 D HN 0.859 nan 8.370 nan 0.000 0.526 187 G N 0.492 109.277 108.800 -0.025 0.000 2.339 187 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.209 187 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.209 187 G C 1.045 175.936 174.900 -0.015 0.000 1.015 187 G CA 0.236 45.326 45.100 -0.017 0.000 0.635 187 G HN 0.364 nan 8.290 nan 0.000 0.499 188 L N 0.875 122.096 121.223 -0.004 0.000 2.269 188 L HA 0.620 4.960 4.340 -0.000 0.000 0.200 188 L C 1.911 178.739 176.870 -0.069 0.000 1.069 188 L CA 0.753 55.618 54.840 0.041 0.000 0.804 188 L CB -0.325 41.821 42.059 0.145 0.000 0.987 188 L HN 0.412 nan 8.230 nan 0.000 0.468 189 A N 0.985 123.636 122.820 -0.282 0.000 2.409 189 A HA 0.425 4.745 4.320 -0.000 0.000 0.262 189 A C -2.307 174.968 177.584 -0.515 0.000 1.113 189 A CA -1.023 50.446 52.037 -0.947 0.000 0.790 189 A CB -0.411 18.011 19.000 -0.962 0.000 1.046 189 A HN -0.041 nan 8.150 nan 0.000 0.496 190 P HA 0.129 nan 4.420 nan 0.000 0.272 190 P C -1.729 175.507 177.300 -0.106 0.000 1.223 190 P CA -1.137 61.867 63.100 -0.161 0.000 0.784 190 P CB 0.403 32.113 31.700 0.017 0.000 0.923 191 P HA -0.162 nan 4.420 nan 0.000 0.222 191 P C 0.455 177.750 177.300 -0.007 0.000 1.147 191 P CA 1.550 64.629 63.100 -0.035 0.000 0.790 191 P CB 0.169 31.854 31.700 -0.025 0.000 0.780 192 Q N -1.909 117.882 119.800 -0.015 0.000 2.392 192 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 192 Q C 0.882 176.871 176.000 -0.019 0.000 0.917 192 Q CA 0.285 56.088 55.803 -0.001 0.000 0.939 192 Q CB -0.707 28.041 28.738 0.018 0.000 1.063 192 Q HN 0.455 nan 8.270 nan 0.000 0.516 193 H N 1.242 120.238 119.070 -0.123 0.000 2.899 193 H HA 0.024 4.580 4.556 -0.000 0.000 0.303 193 H C 0.882 176.210 175.328 0.001 0.000 1.042 193 H CA 0.114 56.114 56.048 -0.081 0.000 1.479 193 H CB 1.219 30.849 29.762 -0.219 0.000 1.493 193 H HN 0.199 nan 8.280 nan 0.000 0.534 194 L N 4.747 126.070 121.223 0.166 0.000 1.973 194 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 194 L C 0.719 177.649 176.870 0.101 0.000 1.073 194 L CA 1.410 56.330 54.840 0.132 0.000 0.746 194 L CB 0.084 42.220 42.059 0.129 0.000 0.891 194 L HN 0.497 nan 8.230 nan 0.000 0.433 195 I N 0.609 121.230 120.570 0.085 0.000 2.474 195 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 195 I C 0.155 176.337 176.117 0.108 0.000 1.048 195 I CA 0.103 61.363 61.300 -0.066 0.000 1.383 195 I CB 0.927 38.849 38.000 -0.129 0.000 1.412 195 I HN 0.241 nan 8.210 nan 0.000 0.531 196 R N 3.868 124.423 120.500 0.091 0.000 2.837 196 R HA 0.715 5.054 4.340 -0.000 0.000 0.271 196 R C -1.541 174.923 176.300 0.273 0.000 0.993 196 R CA -0.902 55.352 56.100 0.258 0.000 0.931 196 R CB 2.733 33.111 30.300 0.130 0.000 1.206 196 R HN 0.307 nan 8.270 nan 0.000 0.474 197 V N 1.668 121.732 119.914 0.250 0.000 2.417 197 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 197 V C -0.197 175.927 176.094 0.051 0.000 1.024 197 V CA -0.560 61.784 62.300 0.074 0.000 0.861 197 V CB 1.547 33.331 31.823 -0.064 0.000 0.985 197 V HN 0.694 nan 8.190 nan 0.000 0.436 198 E N 3.248 123.465 120.200 0.028 0.000 2.191 198 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 198 E C 1.093 177.700 176.600 0.012 0.000 0.972 198 E CA 0.486 56.913 56.400 0.044 0.000 0.804 198 E CB 1.486 31.234 29.700 0.080 0.000 1.110 198 E HN 0.885 nan 8.360 nan 0.000 0.394 199 G N 4.592 113.396 108.800 0.005 0.000 2.458 199 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.237 199 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.237 199 G C 0.460 175.322 174.900 -0.063 0.000 1.113 199 G CA 0.279 45.365 45.100 -0.024 0.000 0.655 199 G HN 0.621 nan 8.290 nan 0.000 0.513 200 N N 1.378 120.023 118.700 -0.091 0.000 2.452 200 N HA 0.358 5.098 4.740 -0.000 0.000 0.266 200 N C 1.770 177.232 175.510 -0.080 0.000 1.175 200 N CA 0.223 53.207 53.050 -0.110 0.000 0.945 200 N CB 0.770 39.169 38.487 -0.148 0.000 1.063 200 N HN 0.373 nan 8.380 nan 0.000 0.472 201 L N 3.609 124.788 121.223 -0.074 0.000 2.044 201 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 201 L C 1.393 178.227 176.870 -0.060 0.000 1.075 201 L CA 0.907 55.714 54.840 -0.055 0.000 0.747 201 L CB -0.135 41.894 42.059 -0.050 0.000 0.903 201 L HN 0.390 nan 8.230 nan 0.000 0.435 202 R N 0.555 121.011 120.500 -0.074 0.000 4.624 202 R HA 0.122 4.462 4.340 -0.000 0.000 0.214 202 R C -0.199 176.043 176.300 -0.097 0.000 2.026 202 R CA -0.243 55.813 56.100 -0.075 0.000 1.676 202 R CB -0.340 29.916 30.300 -0.073 0.000 1.291 202 R HN 0.089 nan 8.270 nan 0.000 0.739 203 V N 0.564 120.411 119.914 -0.111 0.000 2.785 203 V HA 0.205 4.324 4.120 -0.000 0.000 0.300 203 V C -0.183 175.786 176.094 -0.209 0.000 1.062 203 V CA -0.311 61.877 62.300 -0.187 0.000 1.029 203 V CB 1.704 33.398 31.823 -0.216 0.000 1.024 203 V HN 0.438 nan 8.190 nan 0.000 0.477 204 E N 3.842 123.851 120.200 -0.318 0.000 2.278 204 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 204 E C -2.187 174.177 176.600 -0.394 0.000 0.890 204 E CA -0.622 55.631 56.400 -0.244 0.000 0.770 204 E CB 1.643 31.266 29.700 -0.127 0.000 1.212 204 E HN 0.705 nan 8.360 nan 0.000 0.415 205 Y N 3.130 123.363 120.300 -0.110 0.000 2.328 205 Y HA 0.365 4.915 4.550 -0.000 0.000 0.337 205 Y C -0.123 175.722 175.900 -0.092 0.000 1.008 205 Y CA -0.717 57.261 58.100 -0.202 0.000 1.129 205 Y CB 1.360 39.564 38.460 -0.427 0.000 1.185 205 Y HN 0.462 nan 8.280 nan 0.000 0.476 206 L N 3.838 125.142 121.223 0.134 0.000 2.325 206 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 206 L C -0.704 176.325 176.870 0.266 0.000 1.023 206 L CA -0.223 54.714 54.840 0.161 0.000 0.811 206 L CB 1.402 43.526 42.059 0.107 0.000 1.249 206 L HN 0.537 nan 8.230 nan 0.000 0.431 207 D N 3.218 123.739 120.400 0.202 0.000 2.456 207 D HA 0.085 4.725 4.640 -0.000 0.000 0.287 207 D C -0.901 175.486 176.300 0.145 0.000 1.186 207 D CA -0.183 53.948 54.000 0.218 0.000 0.916 207 D CB 0.526 41.432 40.800 0.176 0.000 1.029 207 D HN 0.601 nan 8.370 nan 0.000 0.498 208 D N 1.734 122.207 120.400 0.123 0.000 2.660 208 D HA -0.126 4.514 4.640 -0.000 0.000 0.253 208 D C 1.527 177.793 176.300 -0.056 0.000 1.256 208 D CA 0.306 54.321 54.000 0.025 0.000 0.914 208 D CB 0.560 41.365 40.800 0.008 0.000 1.137 208 D HN 0.430 nan 8.370 nan 0.000 0.542 209 R N 2.624 123.080 120.500 -0.074 0.000 2.339 209 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 209 R C 0.800 176.895 176.300 -0.342 0.000 1.018 209 R CA 0.749 56.768 56.100 -0.135 0.000 1.036 209 R CB -0.074 30.196 30.300 -0.051 0.000 0.899 209 R HN 0.363 nan 8.270 nan 0.000 0.473 210 N N 0.178 118.664 118.700 -0.357 0.000 2.571 210 N HA -0.058 4.682 4.740 -0.000 0.000 0.195 210 N C 1.163 176.326 175.510 -0.578 0.000 1.040 210 N CA 0.997 53.803 53.050 -0.407 0.000 0.890 210 N CB 0.515 38.884 38.487 -0.197 0.000 1.233 210 N HN 0.279 nan 8.380 nan 0.000 0.435 211 T N -2.353 111.968 114.554 -0.388 0.000 3.037 211 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 211 T C 0.334 174.977 174.700 -0.095 0.000 1.079 211 T CA 0.043 62.015 62.100 -0.213 0.000 1.067 211 T CB -0.181 68.652 68.868 -0.058 0.000 0.948 211 T HN 0.196 nan 8.240 nan 0.000 0.496 212 F N -0.580 119.377 119.950 0.012 0.000 2.794 212 F HA -0.120 4.407 4.527 -0.000 0.000 0.335 212 F C 0.522 176.282 175.800 -0.066 0.000 0.653 212 F CA -0.325 57.670 58.000 -0.008 0.000 1.266 212 F CB -2.044 36.937 39.000 -0.032 0.000 1.666 212 F HN 0.173 nan 8.300 nan 0.000 0.314 213 R N 0.678 121.232 120.500 0.090 0.000 2.438 213 R HA 0.446 4.786 4.340 -0.000 0.000 0.287 213 R C -0.068 176.326 176.300 0.157 0.000 1.077 213 R CA -0.022 56.103 56.100 0.041 0.000 1.034 213 R CB 0.281 30.608 30.300 0.045 0.000 0.993 213 R HN 0.327 nan 8.270 nan 0.000 0.459 214 H N 0.246 119.333 119.070 0.028 0.000 2.467 214 H HA 0.533 5.089 4.556 -0.000 0.000 0.331 214 H C -0.193 175.241 175.328 0.177 0.000 1.120 214 H CA -0.553 55.525 56.048 0.049 0.000 1.270 214 H CB 1.520 31.143 29.762 -0.232 0.000 1.466 214 H HN 0.733 nan 8.280 nan 0.000 0.504 215 S N 1.669 117.636 115.700 0.446 0.000 2.588 215 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 215 S C -1.494 173.230 174.600 0.207 0.000 1.157 215 S CA -0.945 57.416 58.200 0.268 0.000 0.824 215 S CB 1.808 65.099 63.200 0.151 0.000 1.126 215 S HN 0.411 nan 8.310 nan 0.000 0.464 216 V N 1.607 121.574 119.914 0.088 0.000 2.531 216 V HA 0.805 4.925 4.120 -0.000 0.000 0.301 216 V C -1.249 174.797 176.094 -0.080 0.000 1.034 216 V CA -0.450 61.776 62.300 -0.123 0.000 0.865 216 V CB 1.338 33.062 31.823 -0.165 0.000 0.995 216 V HN 1.032 nan 8.190 nan 0.000 0.424 217 V N 6.573 126.392 119.914 -0.160 0.000 2.715 217 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 217 V C -0.273 175.748 176.094 -0.122 0.000 1.054 217 V CA -0.488 61.760 62.300 -0.087 0.000 0.928 217 V CB 1.649 33.434 31.823 -0.063 0.000 1.007 217 V HN 1.088 nan 8.190 nan 0.000 0.437 218 V N 1.121 120.991 119.914 -0.074 0.000 3.012 218 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 218 V C -3.102 172.959 176.094 -0.056 0.000 1.166 218 V CA -2.734 59.511 62.300 -0.090 0.000 0.974 218 V CB 2.071 33.824 31.823 -0.116 0.000 1.040 218 V HN 0.659 nan 8.190 nan 0.000 0.428 219 P HA 0.165 nan 4.420 nan 0.000 0.268 219 P C -1.266 176.015 177.300 -0.032 0.000 1.204 219 P CA 0.346 63.421 63.100 -0.042 0.000 0.768 219 P CB 0.017 31.678 31.700 -0.064 0.000 0.842 220 Y N 2.971 123.204 120.300 -0.112 0.000 2.335 220 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 220 Y C 0.154 175.983 175.900 -0.119 0.000 1.094 220 Y CA 0.138 58.165 58.100 -0.121 0.000 1.253 220 Y CB 0.697 39.071 38.460 -0.142 0.000 1.203 220 Y HN 0.388 nan 8.280 nan 0.000 0.508 221 E N 7.813 127.441 120.200 -0.952 0.000 2.288 221 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 221 E C -2.665 173.331 176.600 -1.006 0.000 0.885 221 E CA -2.538 53.421 56.400 -0.736 0.000 0.767 221 E CB 1.846 31.299 29.700 -0.411 0.000 1.220 221 E HN 0.456 nan 8.360 nan 0.000 0.427 222 P HA 0.147 nan 4.420 nan 0.000 0.274 222 P C -2.591 174.534 177.300 -0.292 0.000 1.231 222 P CA -1.502 61.389 63.100 -0.347 0.000 0.790 222 P CB -0.185 31.426 31.700 -0.150 0.000 0.951 223 P HA 0.030 nan 4.420 nan 0.000 0.260 223 P C -0.430 176.766 177.300 -0.173 0.000 1.172 223 P CA 0.717 63.685 63.100 -0.220 0.000 0.760 223 P CB 0.005 31.582 31.700 -0.205 0.000 0.773 224 E N 1.742 121.838 120.200 -0.172 0.000 2.376 224 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 224 E C -0.028 176.511 176.600 -0.103 0.000 1.009 224 E CA -0.386 55.935 56.400 -0.132 0.000 0.902 224 E CB -0.054 29.568 29.700 -0.129 0.000 0.972 224 E HN 0.243 nan 8.360 nan 0.000 0.439 225 V N 1.617 121.483 119.914 -0.080 0.000 2.555 225 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 225 V C 1.335 177.397 176.094 -0.053 0.000 1.012 225 V CA 0.878 63.143 62.300 -0.058 0.000 1.180 225 V CB -0.490 31.306 31.823 -0.045 0.000 0.887 225 V HN 0.898 nan 8.190 nan 0.000 0.476 226 G N 2.075 110.847 108.800 -0.046 0.000 2.367 226 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.181 226 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.181 226 G C 0.150 175.027 174.900 -0.039 0.000 1.000 226 G CA 0.210 45.289 45.100 -0.035 0.000 0.693 226 G HN 1.474 nan 8.290 nan 0.000 0.480 227 S N -0.736 114.924 115.700 -0.067 0.000 2.595 227 S HA 0.618 5.088 4.470 -0.000 0.000 0.281 227 S C -0.916 173.607 174.600 -0.127 0.000 1.117 227 S CA 0.113 58.258 58.200 -0.092 0.000 0.873 227 S CB 1.765 64.885 63.200 -0.134 0.000 1.108 227 S HN 0.042 nan 8.310 nan 0.000 0.477 228 D N 0.746 121.042 120.400 -0.174 0.000 2.462 228 D HA 0.325 4.965 4.640 -0.000 0.000 0.221 228 D C -0.190 175.723 176.300 -0.646 0.000 1.173 228 D CA 0.120 53.989 54.000 -0.219 0.000 0.831 228 D CB 0.162 40.994 40.800 0.054 0.000 1.001 228 D HN 0.669 nan 8.370 nan 0.000 0.499 229 C N -2.755 116.113 119.300 -0.719 0.000 3.312 229 C HA 0.660 5.120 4.460 -0.000 0.000 0.332 229 C C -0.404 174.262 174.990 -0.539 0.000 1.340 229 C CA -0.957 57.508 59.018 -0.921 0.000 1.265 229 C CB 1.222 27.789 27.740 -1.956 0.000 1.563 229 C HN 0.016 nan 8.230 nan 0.000 0.471 230 T N 2.554 116.851 114.554 -0.428 0.000 2.744 230 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 230 T C 0.058 174.594 174.700 -0.274 0.000 0.957 230 T CA 0.151 62.064 62.100 -0.311 0.000 1.002 230 T CB 0.792 69.507 68.868 -0.255 0.000 0.919 230 T HN 0.856 nan 8.240 nan 0.000 0.468 231 T N 4.508 118.903 114.554 -0.264 0.000 2.795 231 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 231 T C 0.140 174.679 174.700 -0.269 0.000 0.980 231 T CA -0.534 61.435 62.100 -0.218 0.000 1.012 231 T CB 0.582 69.352 68.868 -0.163 0.000 0.936 231 T HN 0.431 nan 8.240 nan 0.000 0.457 232 I N 2.579 123.019 120.570 -0.216 0.000 2.404 232 I HA 0.296 4.465 4.170 -0.000 0.000 0.293 232 I C 0.081 176.059 176.117 -0.232 0.000 0.992 232 I CA -0.859 60.232 61.300 -0.348 0.000 1.149 232 I CB 1.454 39.166 38.000 -0.479 0.000 1.315 232 I HN 0.644 nan 8.210 nan 0.000 0.446 233 H N 5.915 124.791 119.070 -0.322 0.000 2.690 233 H HA 0.318 4.874 4.556 -0.000 0.000 0.289 233 H C -1.165 174.044 175.328 -0.199 0.000 1.089 233 H CA -0.596 55.343 56.048 -0.180 0.000 1.299 233 H CB 0.607 30.311 29.762 -0.097 0.000 1.405 233 H HN 0.391 nan 8.280 nan 0.000 0.463 234 Y N 1.695 122.072 120.300 0.127 0.000 2.453 234 Y HA 0.242 4.792 4.550 -0.000 0.000 0.326 234 Y C 0.469 176.337 175.900 -0.052 0.000 1.186 234 Y CA -0.843 57.262 58.100 0.008 0.000 1.200 234 Y CB 1.110 39.561 38.460 -0.016 0.000 1.247 234 Y HN 0.617 nan 8.280 nan 0.000 0.482 235 N N 0.705 119.415 118.700 0.017 0.000 2.260 235 N HA 0.254 4.994 4.740 -0.000 0.000 0.293 235 N C -1.977 173.402 175.510 -0.217 0.000 1.058 235 N CA -0.847 52.191 53.050 -0.020 0.000 0.824 235 N CB 1.596 40.106 38.487 0.038 0.000 1.551 235 N HN 0.487 nan 8.380 nan 0.000 0.475 236 Y N 1.350 121.708 120.300 0.096 0.000 2.334 236 Y HA 0.317 4.866 4.550 -0.000 0.000 0.336 236 Y C 0.711 176.616 175.900 0.008 0.000 0.960 236 Y CA -0.806 57.327 58.100 0.055 0.000 1.164 236 Y CB 1.209 39.696 38.460 0.045 0.000 1.155 236 Y HN 0.305 nan 8.280 nan 0.000 0.478 237 M N 3.353 123.006 119.600 0.090 0.000 3.242 237 M HA 0.278 4.758 4.480 -0.000 0.000 0.250 237 M C -0.871 175.352 176.300 -0.128 0.000 1.239 237 M CA -0.084 55.197 55.300 -0.033 0.000 1.205 237 M CB -0.755 31.820 32.600 -0.042 0.000 1.189 237 M HN 0.596 nan 8.290 nan 0.000 0.531 238 C N 1.627 120.892 119.300 -0.059 0.000 3.158 238 C HA 0.233 4.693 4.460 -0.000 0.000 0.428 238 C C -0.538 174.501 174.990 0.082 0.000 0.985 238 C CA -1.292 57.727 59.018 0.001 0.000 1.240 238 C CB 0.934 28.752 27.740 0.130 0.000 1.615 238 C HN 0.623 nan 8.230 nan 0.000 0.570 239 N N 1.869 120.646 118.700 0.129 0.000 2.441 239 N HA 0.024 4.764 4.740 -0.000 0.000 0.251 239 N C 1.220 176.779 175.510 0.083 0.000 1.242 239 N CA 0.594 53.706 53.050 0.104 0.000 0.898 239 N CB 0.979 39.543 38.487 0.128 0.000 1.100 239 N HN 0.881 nan 8.380 nan 0.000 0.443 240 S N -0.701 115.025 115.700 0.042 0.000 2.595 240 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 240 S C 1.439 176.063 174.600 0.039 0.000 0.974 240 S CA 0.722 58.938 58.200 0.028 0.000 0.942 240 S CB -0.314 62.880 63.200 -0.009 0.000 0.766 240 S HN 0.603 nan 8.310 nan 0.000 0.536 241 S N -0.172 115.557 115.700 0.049 0.000 2.486 241 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 241 S C 1.567 176.188 174.600 0.035 0.000 1.011 241 S CA 0.308 58.530 58.200 0.036 0.000 0.921 241 S CB -1.068 62.152 63.200 0.034 0.000 0.785 241 S HN 0.612 nan 8.310 nan 0.000 0.517 242 C N 1.469 120.808 119.300 0.064 0.000 2.460 242 C HA 0.305 4.765 4.460 -0.000 0.000 0.291 242 C C 1.688 176.703 174.990 0.041 0.000 1.493 242 C CA 0.546 59.600 59.018 0.059 0.000 1.748 242 C CB -1.826 25.993 27.740 0.131 0.000 1.656 242 C HN 0.636 nan 8.230 nan 0.000 0.576 243 M N -1.827 117.791 119.600 0.031 0.000 2.204 243 M HA 0.203 4.683 4.480 -0.000 0.000 0.407 243 M C 1.301 177.584 176.300 -0.028 0.000 0.920 243 M CA 0.579 55.883 55.300 0.006 0.000 1.037 243 M CB 0.965 33.590 32.600 0.041 0.000 2.010 243 M HN 0.287 nan 8.290 nan 0.000 0.674 244 G N -1.099 107.693 108.800 -0.014 0.000 3.765 244 G HA2 0.370 4.330 3.960 -0.000 0.000 0.153 244 G HA3 0.370 4.330 3.960 -0.000 0.000 0.153 244 G C 0.841 175.735 174.900 -0.010 0.000 1.286 244 G CA 0.480 45.566 45.100 -0.025 0.000 0.814 244 G HN 0.420 nan 8.290 nan 0.000 0.772 245 G N 1.290 110.091 108.800 0.002 0.000 5.260 245 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.276 245 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.276 245 G C 1.180 176.086 174.900 0.010 0.000 1.357 245 G CA 1.052 46.155 45.100 0.006 0.000 1.008 245 G HN 0.499 nan 8.290 nan 0.000 0.777 246 M N 2.367 121.970 119.600 0.006 0.000 3.092 246 M HA 0.230 4.709 4.480 -0.000 0.000 0.228 246 M C 0.978 177.286 176.300 0.012 0.000 1.301 246 M CA 0.047 55.353 55.300 0.010 0.000 1.216 246 M CB -1.239 31.365 32.600 0.007 0.000 1.356 246 M HN 0.597 nan 8.290 nan 0.000 0.463 247 N N 1.571 120.279 118.700 0.014 0.000 2.708 247 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 247 N C 0.526 176.043 175.510 0.012 0.000 1.046 247 N CA 0.328 53.387 53.050 0.014 0.000 0.715 247 N CB -0.087 38.412 38.487 0.020 0.000 0.895 247 N HN 0.413 nan 8.380 nan 0.000 0.545 248 R N 0.379 120.879 120.500 -0.000 0.000 2.090 248 R HA 0.130 4.470 4.340 -0.000 0.000 0.219 248 R C 0.454 176.740 176.300 -0.023 0.000 1.100 248 R CA 0.755 56.849 56.100 -0.011 0.000 0.991 248 R CB 0.150 30.426 30.300 -0.040 0.000 0.893 248 R HN 0.199 nan 8.270 nan 0.000 0.443 249 R N 1.989 122.470 120.500 -0.031 0.000 2.505 249 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 249 R C -2.385 173.992 176.300 0.129 0.000 1.324 249 R CA -2.015 54.078 56.100 -0.012 0.000 1.432 249 R CB 0.988 31.220 30.300 -0.114 0.000 1.107 249 R HN 0.115 nan 8.270 nan 0.000 0.587 250 P HA 0.177 nan 4.420 nan 0.000 0.276 250 P C -0.051 177.295 177.300 0.076 0.000 1.243 250 P CA -0.304 62.833 63.100 0.061 0.000 0.768 250 P CB 0.892 32.609 31.700 0.029 0.000 0.856 251 I N 3.813 124.363 120.570 -0.034 0.000 2.834 251 I HA 0.342 4.512 4.170 -0.000 0.000 0.305 251 I C 0.404 176.418 176.117 -0.172 0.000 1.008 251 I CA -0.596 60.623 61.300 -0.135 0.000 1.273 251 I CB 0.737 38.619 38.000 -0.197 0.000 1.432 251 I HN 0.229 nan 8.210 nan 0.000 0.557 252 L N 2.747 123.850 121.223 -0.199 0.000 2.470 252 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 252 L C -0.709 175.997 176.870 -0.273 0.000 0.964 252 L CA 0.042 54.748 54.840 -0.222 0.000 0.839 252 L CB 1.806 43.794 42.059 -0.119 0.000 1.276 252 L HN 0.569 nan 8.230 nan 0.000 0.403 253 T N 5.874 120.141 114.554 -0.477 0.000 2.845 253 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 253 T C -0.256 174.298 174.700 -0.243 0.000 0.980 253 T CA -0.150 61.688 62.100 -0.437 0.000 1.071 253 T CB 0.713 69.139 68.868 -0.737 0.000 0.941 253 T HN 0.312 nan 8.240 nan 0.000 0.487 254 I N 4.779 125.307 120.570 -0.071 0.000 2.437 254 I HA 0.306 4.476 4.170 -0.000 0.000 0.279 254 I C -0.379 175.811 176.117 0.120 0.000 1.028 254 I CA -0.903 60.427 61.300 0.050 0.000 1.142 254 I CB 0.938 38.962 38.000 0.039 0.000 1.266 254 I HN 0.463 nan 8.210 nan 0.000 0.461 255 I N 5.592 126.306 120.570 0.241 0.000 2.337 255 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 255 I C 0.617 176.900 176.117 0.276 0.000 1.046 255 I CA 0.119 61.597 61.300 0.298 0.000 1.324 255 I CB 0.691 38.966 38.000 0.458 0.000 1.409 255 I HN 0.424 nan 8.210 nan 0.000 0.494 256 T N 7.454 122.095 114.554 0.145 0.000 2.797 256 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 256 T C -0.257 174.379 174.700 -0.107 0.000 0.991 256 T CA -0.480 61.648 62.100 0.046 0.000 0.979 256 T CB 1.802 70.695 68.868 0.042 0.000 0.943 256 T HN 0.283 nan 8.240 nan 0.000 0.444 257 L N 4.963 125.998 121.223 -0.315 0.000 2.262 257 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 257 L C -0.091 176.630 176.870 -0.248 0.000 1.035 257 L CA -0.130 54.421 54.840 -0.481 0.000 0.820 257 L CB 0.030 41.451 42.059 -1.063 0.000 1.204 257 L HN 0.739 nan 8.230 nan 0.000 0.424 258 E N 1.680 121.779 120.200 -0.168 0.000 2.392 258 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 258 E C -1.265 175.279 176.600 -0.093 0.000 0.924 258 E CA -1.037 55.307 56.400 -0.093 0.000 0.784 258 E CB 1.300 30.971 29.700 -0.047 0.000 1.292 258 E HN 0.557 nan 8.360 nan 0.000 0.447 259 D N 0.184 120.551 120.400 -0.056 0.000 2.425 259 D HA 0.035 4.675 4.640 -0.000 0.000 0.274 259 D C 1.129 177.408 176.300 -0.036 0.000 1.242 259 D CA 0.023 53.993 54.000 -0.049 0.000 1.060 259 D CB 0.248 41.036 40.800 -0.019 0.000 1.112 259 D HN 0.404 nan 8.370 nan 0.000 0.561 260 S N -0.684 115.000 115.700 -0.027 0.000 2.348 260 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 260 S C 1.965 176.556 174.600 -0.016 0.000 1.033 260 S CA 1.249 59.436 58.200 -0.021 0.000 1.010 260 S CB -1.162 62.028 63.200 -0.016 0.000 0.891 260 S HN 0.426 nan 8.310 nan 0.000 0.442 261 S N 1.056 116.750 115.700 -0.011 0.000 2.419 261 S HA 0.253 4.723 4.470 -0.000 0.000 0.235 261 S C 1.549 176.144 174.600 -0.008 0.000 1.019 261 S CA 0.987 59.183 58.200 -0.008 0.000 0.982 261 S CB -0.689 62.509 63.200 -0.004 0.000 0.789 261 S HN 1.309 nan 8.310 nan 0.000 0.490 262 G N 1.421 110.215 108.800 -0.011 0.000 2.143 262 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.175 262 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.175 262 G C -0.403 174.494 174.900 -0.006 0.000 1.004 262 G CA -0.610 44.484 45.100 -0.010 0.000 0.671 262 G HN 0.397 nan 8.290 nan 0.000 0.512 263 N N 0.231 118.930 118.700 -0.002 0.000 2.518 263 N HA 0.455 5.195 4.740 -0.000 0.000 0.283 263 N C 0.337 175.857 175.510 0.017 0.000 1.119 263 N CA -0.515 52.539 53.050 0.007 0.000 0.983 263 N CB 1.945 40.441 38.487 0.014 0.000 1.139 263 N HN 0.278 nan 8.380 nan 0.000 0.465 264 L N 1.776 123.016 121.223 0.028 0.000 2.514 264 L HA 0.011 4.351 4.340 -0.000 0.000 0.280 264 L C 0.695 177.643 176.870 0.130 0.000 1.223 264 L CA 0.830 55.708 54.840 0.063 0.000 0.864 264 L CB 0.185 42.273 42.059 0.049 0.000 1.118 264 L HN 0.586 nan 8.230 nan 0.000 0.494 265 L N 3.393 124.702 121.223 0.142 0.000 3.227 265 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 265 L C 0.513 177.446 176.870 0.103 0.000 1.161 265 L CA 0.206 55.139 54.840 0.156 0.000 1.048 265 L CB 0.552 42.641 42.059 0.050 0.000 1.541 265 L HN 0.800 nan 8.230 nan 0.000 0.590 266 G N 0.791 109.672 108.800 0.135 0.000 2.361 266 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 266 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 266 G C -1.932 173.084 174.900 0.193 0.000 1.544 266 G CA -0.643 44.525 45.100 0.114 0.000 0.860 266 G HN -0.016 nan 8.290 nan 0.000 0.610 267 R N 0.950 121.690 120.500 0.401 0.000 2.572 267 R HA 0.433 4.773 4.340 -0.000 0.000 0.273 267 R C -1.906 174.634 176.300 0.399 0.000 1.168 267 R CA -0.767 55.561 56.100 0.380 0.000 1.021 267 R CB 1.309 31.765 30.300 0.261 0.000 1.249 267 R HN 0.554 nan 8.270 nan 0.000 0.423 268 N N 0.760 119.718 118.700 0.430 0.000 2.380 268 N HA 0.539 5.279 4.740 -0.000 0.000 0.290 268 N C -1.529 174.167 175.510 0.310 0.000 1.236 268 N CA -0.306 52.922 53.050 0.296 0.000 0.780 268 N CB 2.405 40.989 38.487 0.161 0.000 1.438 268 N HN 0.736 nan 8.380 nan 0.000 0.491 269 S N -0.393 115.488 115.700 0.303 0.000 2.596 269 S HA 0.822 5.291 4.470 -0.000 0.000 0.270 269 S C -1.349 173.504 174.600 0.423 0.000 1.155 269 S CA -0.808 57.581 58.200 0.316 0.000 0.827 269 S CB 1.618 64.907 63.200 0.148 0.000 1.130 269 S HN 0.460 nan 8.310 nan 0.000 0.467 270 F N -1.361 118.667 119.950 0.129 0.000 2.668 270 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 270 F C -0.676 175.134 175.800 0.016 0.000 1.117 270 F CA -1.048 57.009 58.000 0.096 0.000 0.951 270 F CB 0.848 39.913 39.000 0.108 0.000 1.323 270 F HN 0.788 nan 8.300 nan 0.000 0.451 271 E N 0.959 121.139 120.200 -0.034 0.000 2.374 271 E HA 0.650 4.999 4.350 -0.000 0.000 0.260 271 E C -1.497 174.949 176.600 -0.257 0.000 1.101 271 E CA -0.690 55.601 56.400 -0.182 0.000 0.907 271 E CB 1.559 31.183 29.700 -0.128 0.000 1.014 271 E HN 0.600 nan 8.360 nan 0.000 0.427 272 V N 3.510 123.218 119.914 -0.342 0.000 2.686 272 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 272 V C -0.672 175.182 176.094 -0.399 0.000 1.065 272 V CA -0.760 61.294 62.300 -0.411 0.000 0.894 272 V CB 1.875 33.331 31.823 -0.611 0.000 1.004 272 V HN 0.639 nan 8.190 nan 0.000 0.424 273 R N 3.389 123.644 120.500 -0.409 0.000 2.473 273 R HA 0.663 5.003 4.340 -0.000 0.000 0.303 273 R C -1.863 174.334 176.300 -0.171 0.000 1.002 273 R CA -0.403 55.527 56.100 -0.283 0.000 0.884 273 R CB 1.958 32.065 30.300 -0.323 0.000 1.173 273 R HN 0.539 nan 8.270 nan 0.000 0.464 274 V N 5.800 125.642 119.914 -0.120 0.000 2.339 274 V HA 0.244 4.364 4.120 -0.000 0.000 0.261 274 V C 0.663 176.778 176.094 0.034 0.000 1.058 274 V CA -0.473 61.809 62.300 -0.030 0.000 0.897 274 V CB -0.069 31.748 31.823 -0.011 0.000 1.052 274 V HN 0.906 nan 8.190 nan 0.000 0.480 275 C N 2.786 122.129 119.300 0.072 0.000 3.188 275 C HA 0.957 5.416 4.460 -0.000 0.000 0.379 275 C C 1.489 176.525 174.990 0.077 0.000 2.263 275 C CA 0.031 59.098 59.018 0.081 0.000 1.616 275 C CB 1.368 29.173 27.740 0.108 0.000 2.632 275 C HN 0.704 nan 8.230 nan 0.000 0.488 276 A N -1.502 121.358 122.820 0.067 0.000 2.197 276 A HA 0.398 4.718 4.320 -0.000 0.000 0.210 276 A C 0.713 178.326 177.584 0.049 0.000 1.180 276 A CA 0.430 52.500 52.037 0.056 0.000 0.846 276 A CB -0.292 18.736 19.000 0.046 0.000 0.884 276 A HN 0.889 nan 8.150 nan 0.000 0.487 277 C N 0.116 119.446 119.300 0.049 0.000 3.445 277 C HA 0.361 4.820 4.460 -0.000 0.000 0.213 277 C C -1.784 173.219 174.990 0.021 0.000 1.319 277 C CA -0.817 58.218 59.018 0.029 0.000 1.402 277 C CB 0.425 28.171 27.740 0.011 0.000 1.819 277 C HN 0.331 nan 8.230 nan 0.000 0.491 278 P HA -0.156 nan 4.420 nan 0.000 0.216 278 P C 1.731 178.967 177.300 -0.107 0.000 1.154 278 P CA 2.127 65.263 63.100 0.060 0.000 0.865 278 P CB 0.235 32.008 31.700 0.122 0.000 0.789 279 G N -0.146 108.613 108.800 -0.069 0.000 2.459 279 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 279 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 279 G C 1.708 176.515 174.900 -0.155 0.000 1.183 279 G CA 1.051 46.087 45.100 -0.107 0.000 0.776 279 G HN 0.233 nan 8.290 nan 0.000 0.552 280 R N 0.628 121.063 120.500 -0.107 0.000 2.070 280 R HA -0.095 4.245 4.340 -0.000 0.000 0.233 280 R C 2.190 178.397 176.300 -0.156 0.000 1.137 280 R CA 2.103 58.142 56.100 -0.102 0.000 0.945 280 R CB -0.545 29.723 30.300 -0.054 0.000 0.845 280 R HN 0.295 nan 8.270 nan 0.000 0.430 281 D N -0.319 119.979 120.400 -0.171 0.000 2.123 281 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 281 D C 2.006 177.980 176.300 -0.544 0.000 0.992 281 D CA 1.435 55.312 54.000 -0.204 0.000 0.833 281 D CB -0.144 40.647 40.800 -0.014 0.000 0.954 281 D HN 0.257 nan 8.370 nan 0.000 0.455 282 R N 0.677 120.607 120.500 -0.950 0.000 2.061 282 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 282 R C 2.296 178.321 176.300 -0.458 0.000 1.140 282 R CA 1.207 56.624 56.100 -1.137 0.000 0.940 282 R CB -0.096 29.646 30.300 -0.930 0.000 0.839 282 R HN 0.060 nan 8.270 nan 0.000 0.429 283 R N 0.233 120.552 120.500 -0.301 0.000 2.103 283 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 283 R C 2.128 178.350 176.300 -0.130 0.000 1.142 283 R CA 2.445 58.443 56.100 -0.169 0.000 0.960 283 R CB -0.426 29.800 30.300 -0.123 0.000 0.858 283 R HN 0.510 nan 8.270 nan 0.000 0.439 284 T N -1.999 112.475 114.554 -0.133 0.000 2.812 284 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 284 T C 1.628 176.293 174.700 -0.057 0.000 1.042 284 T CA 1.208 63.261 62.100 -0.078 0.000 1.140 284 T CB -0.207 68.625 68.868 -0.060 0.000 0.870 284 T HN 0.394 nan 8.240 nan 0.000 0.445 285 E N 1.268 121.428 120.200 -0.067 0.000 2.152 285 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 285 E C 2.314 178.911 176.600 -0.004 0.000 0.983 285 E CA 0.977 57.378 56.400 0.001 0.000 0.818 285 E CB -0.066 29.693 29.700 0.098 0.000 0.758 285 E HN 0.676 nan 8.360 nan 0.000 0.467 286 E N 0.602 120.775 120.200 -0.045 0.000 2.347 286 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 286 E C 1.716 178.297 176.600 -0.031 0.000 1.008 286 E CA 0.367 56.745 56.400 -0.036 0.000 0.852 286 E CB 0.100 29.762 29.700 -0.063 0.000 0.783 286 E HN 0.242 nan 8.360 nan 0.000 0.505 287 E N 0.840 121.018 120.200 -0.037 0.000 2.285 287 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 287 E C 1.194 177.784 176.600 -0.016 0.000 0.997 287 E CA 0.311 56.694 56.400 -0.029 0.000 0.845 287 E CB 0.254 29.934 29.700 -0.033 0.000 0.782 287 E HN 0.102 nan 8.360 nan 0.000 0.491 288 N N 0.734 119.428 118.700 -0.010 0.000 2.449 288 N HA 0.070 4.810 4.740 -0.000 0.000 0.191 288 N C 0.010 175.520 175.510 0.000 0.000 1.161 288 N CA 0.300 53.349 53.050 -0.002 0.000 0.863 288 N CB 0.110 38.600 38.487 0.006 0.000 0.980 288 N HN 0.111 nan 8.380 nan 0.000 0.458 289 L N 0.000 121.221 121.223 -0.003 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 289 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502