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_T 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 0.000 174.526 174.600 -0.123 0.000 1.055 91 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 91 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 92 P HA 0.626 nan 4.420 nan 0.000 0.279 92 P C -0.471 176.674 177.300 -0.258 0.000 1.252 92 P CA -0.695 62.230 63.100 -0.291 0.000 0.811 92 P CB 0.873 32.258 31.700 -0.526 0.000 1.035 93 L N 0.854 121.988 121.223 -0.148 0.000 2.375 93 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 93 L C 0.927 177.844 176.870 0.079 0.000 1.058 93 L CA -0.786 54.041 54.840 -0.023 0.000 0.803 93 L CB 1.256 43.326 42.059 0.018 0.000 1.212 93 L HN 0.529 nan 8.230 nan 0.000 0.451 94 S N -1.319 114.499 115.700 0.196 0.000 2.525 94 S HA 0.221 4.691 4.470 -0.000 0.000 0.290 94 S C 0.752 175.460 174.600 0.179 0.000 1.152 94 S CA -0.300 58.097 58.200 0.329 0.000 1.072 94 S CB 1.673 65.057 63.200 0.307 0.000 1.027 94 S HN 0.691 nan 8.310 nan 0.000 0.500 95 S N 1.611 117.408 115.700 0.162 0.000 2.481 95 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 95 S C 0.988 175.625 174.600 0.062 0.000 0.996 95 S CA 0.274 58.529 58.200 0.093 0.000 0.942 95 S CB -0.787 62.459 63.200 0.078 0.000 0.768 95 S HN 1.042 nan 8.310 nan 0.000 0.520 96 S N 0.305 116.040 115.700 0.059 0.000 2.713 96 S HA 0.725 5.195 4.470 -0.000 0.000 0.283 96 S C -0.605 174.022 174.600 0.045 0.000 1.161 96 S CA -0.765 57.457 58.200 0.037 0.000 0.999 96 S CB 1.662 64.873 63.200 0.018 0.000 1.039 96 S HN 0.257 nan 8.310 nan 0.000 0.548 97 V N 2.570 122.503 119.914 0.033 0.000 2.637 97 V HA 0.344 4.464 4.120 -0.000 0.000 0.274 97 V C -2.347 173.762 176.094 0.024 0.000 1.004 97 V CA -1.219 61.101 62.300 0.033 0.000 0.894 97 V CB 0.965 32.808 31.823 0.033 0.000 1.046 97 V HN 1.004 nan 8.190 nan 0.000 0.467 98 P HA 0.093 nan 4.420 nan 0.000 0.264 98 P C 0.160 177.474 177.300 0.023 0.000 1.179 98 P CA 0.350 63.463 63.100 0.022 0.000 0.763 98 P CB 0.679 32.392 31.700 0.023 0.000 0.806 99 S N 1.304 117.019 115.700 0.025 0.000 2.584 99 S HA 0.179 4.649 4.470 -0.000 0.000 0.273 99 S C 0.769 175.393 174.600 0.040 0.000 1.311 99 S CA -0.583 57.633 58.200 0.027 0.000 1.034 99 S CB 1.156 64.367 63.200 0.019 0.000 0.939 99 S HN 0.638 nan 8.310 nan 0.000 0.513 100 Q N -0.119 119.706 119.800 0.042 0.000 2.194 100 Q HA 0.260 4.600 4.340 -0.000 0.000 0.214 100 Q C -0.602 175.440 176.000 0.069 0.000 0.838 100 Q CA -0.755 55.081 55.803 0.054 0.000 0.972 100 Q CB 0.104 28.866 28.738 0.040 0.000 1.131 100 Q HN 0.349 nan 8.270 nan 0.000 0.498 101 K N 2.566 123.005 120.400 0.065 0.000 2.447 101 K HA 0.093 4.413 4.320 -0.000 0.000 0.281 101 K C -0.241 176.431 176.600 0.120 0.000 1.031 101 K CA 0.303 56.636 56.287 0.076 0.000 1.019 101 K CB 0.360 32.892 32.500 0.053 0.000 0.918 101 K HN 0.099 nan 8.250 nan 0.000 0.476 102 T N 3.470 118.096 114.554 0.120 0.000 2.867 102 T HA -0.015 4.335 4.350 -0.000 0.000 0.297 102 T C -0.227 174.605 174.700 0.220 0.000 0.989 102 T CA 0.255 62.438 62.100 0.140 0.000 1.159 102 T CB -0.180 68.748 68.868 0.100 0.000 0.928 102 T HN 0.396 nan 8.240 nan 0.000 0.538 103 Y N 2.551 122.893 120.300 0.070 0.000 2.475 103 Y HA 0.254 4.804 4.550 -0.000 0.000 0.343 103 Y C 0.965 176.935 175.900 0.117 0.000 1.068 103 Y CA -1.043 57.107 58.100 0.084 0.000 1.307 103 Y CB 0.580 39.092 38.460 0.086 0.000 1.097 103 Y HN 0.662 nan 8.280 nan 0.000 0.530 104 Q N 3.654 123.350 119.800 -0.173 0.000 2.234 104 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 104 Q C 1.290 177.109 176.000 -0.300 0.000 0.980 104 Q CA 1.312 57.027 55.803 -0.147 0.000 0.869 104 Q CB 0.052 28.744 28.738 -0.076 0.000 0.912 104 Q HN 1.047 nan 8.270 nan 0.000 0.436 105 G N -0.174 108.067 108.800 -0.931 0.000 2.542 105 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 105 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 105 G C 0.262 174.991 174.900 -0.285 0.000 1.286 105 G CA -0.074 44.478 45.100 -0.913 0.000 0.904 105 G HN 0.239 nan 8.290 nan 0.000 0.577 106 S N -0.409 115.267 115.700 -0.039 0.000 2.556 106 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 106 S C 1.125 175.583 174.600 -0.237 0.000 0.970 106 S CA 1.116 59.257 58.200 -0.098 0.000 0.912 106 S CB 0.077 63.210 63.200 -0.111 0.000 0.790 106 S HN 0.484 nan 8.310 nan 0.000 0.504 107 Y N 0.751 121.009 120.300 -0.071 0.000 2.481 107 Y HA 0.371 4.921 4.550 -0.000 0.000 0.247 107 Y C 1.490 177.388 175.900 -0.004 0.000 1.151 107 Y CA -0.210 57.863 58.100 -0.045 0.000 1.238 107 Y CB 0.450 38.858 38.460 -0.087 0.000 1.179 107 Y HN 0.263 nan 8.280 nan 0.000 0.524 108 G N 1.416 110.286 108.800 0.117 0.000 2.298 108 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.287 108 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.287 108 G C -0.323 174.687 174.900 0.183 0.000 1.075 108 G CA -0.328 44.830 45.100 0.096 0.000 0.960 108 G HN 0.231 nan 8.290 nan 0.000 0.502 109 F N 1.740 121.685 119.950 -0.010 0.000 2.506 109 F HA 0.646 5.172 4.527 -0.000 0.000 0.371 109 F C 0.845 176.655 175.800 0.017 0.000 1.078 109 F CA -0.858 57.136 58.000 -0.009 0.000 1.195 109 F CB 0.393 39.357 39.000 -0.060 0.000 1.099 109 F HN 0.377 nan 8.300 nan 0.000 0.548 110 R N 5.322 125.692 120.500 -0.217 0.000 2.855 110 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 110 R C -1.562 174.522 176.300 -0.361 0.000 1.034 110 R CA -1.247 54.678 56.100 -0.292 0.000 0.944 110 R CB 2.090 32.335 30.300 -0.092 0.000 1.219 110 R HN 0.571 nan 8.270 nan 0.000 0.474 111 L N 0.452 121.482 121.223 -0.321 0.000 2.346 111 L HA 0.658 4.998 4.340 -0.000 0.000 0.276 111 L C 0.116 176.706 176.870 -0.468 0.000 1.006 111 L CA -0.697 53.917 54.840 -0.377 0.000 0.817 111 L CB 2.195 44.001 42.059 -0.422 0.000 1.272 111 L HN 0.789 nan 8.230 nan 0.000 0.421 112 G N 1.707 110.208 108.800 -0.500 0.000 2.481 112 G HA2 0.770 4.730 3.960 -0.000 0.000 0.315 112 G HA3 0.770 4.730 3.960 -0.000 0.000 0.315 112 G C -1.532 172.834 174.900 -0.890 0.000 1.231 112 G CA -0.293 44.518 45.100 -0.482 0.000 0.968 112 G HN 0.296 nan 8.290 nan 0.000 0.482 113 F N -0.762 118.972 119.950 -0.361 0.000 2.613 113 F HA 0.490 5.017 4.527 -0.000 0.000 0.314 113 F C -0.447 175.131 175.800 -0.369 0.000 1.075 113 F CA -0.901 56.865 58.000 -0.390 0.000 0.945 113 F CB 2.269 40.867 39.000 -0.669 0.000 1.310 113 F HN 0.147 nan 8.300 nan 0.000 0.467 114 L N 3.328 124.537 121.223 -0.024 0.000 2.283 114 L HA 0.253 4.593 4.340 -0.000 0.000 0.287 114 L C 0.028 176.874 176.870 -0.041 0.000 1.073 114 L CA -0.317 54.485 54.840 -0.064 0.000 0.822 114 L CB -0.212 41.863 42.059 0.027 0.000 1.186 114 L HN 0.397 nan 8.230 nan 0.000 0.436 115 H N 2.973 122.132 119.070 0.148 0.000 3.289 115 H HA 0.063 4.619 4.556 -0.000 0.000 0.248 115 H C 0.496 175.880 175.328 0.094 0.000 1.175 115 H CA -0.003 56.123 56.048 0.129 0.000 1.496 115 H CB 0.177 30.000 29.762 0.102 0.000 1.571 115 H HN 0.531 nan 8.280 nan 0.000 0.495 116 S N 2.305 118.106 115.700 0.169 0.000 2.614 116 S HA 0.220 4.690 4.470 -0.000 0.000 0.230 116 S C 1.391 176.043 174.600 0.087 0.000 0.952 116 S CA 0.106 58.374 58.200 0.113 0.000 0.949 116 S CB 0.291 63.548 63.200 0.095 0.000 0.786 116 S HN 1.046 nan 8.310 nan 0.000 0.478 117 G N 2.083 110.941 108.800 0.095 0.000 2.752 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.234 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.234 117 G C 0.165 175.073 174.900 0.013 0.000 1.367 117 G CA -0.019 45.110 45.100 0.047 0.000 0.879 117 G HN 0.766 nan 8.290 nan 0.000 0.563 118 T N -2.540 112.003 114.554 -0.017 0.000 3.374 118 T HA 0.792 5.141 4.350 -0.000 0.000 0.267 118 T C 1.032 175.706 174.700 -0.043 0.000 0.996 118 T CA 0.949 63.016 62.100 -0.055 0.000 0.977 118 T CB 0.346 69.159 68.868 -0.091 0.000 1.149 118 T HN 2.101 nan 8.240 nan 0.000 0.517 119 A N 2.397 125.206 122.820 -0.019 0.000 2.529 119 A HA 0.591 4.910 4.320 -0.000 0.000 0.243 119 A C 1.491 179.066 177.584 -0.016 0.000 1.781 119 A CA 0.147 52.177 52.037 -0.012 0.000 0.877 119 A CB 0.198 19.200 19.000 0.002 0.000 1.601 119 A HN 0.387 nan 8.150 nan 0.000 0.674 120 K N -1.086 119.311 120.400 -0.005 0.000 2.403 120 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 120 K C 1.607 178.213 176.600 0.009 0.000 1.199 120 K CA 1.012 57.298 56.287 -0.002 0.000 0.924 120 K CB 0.182 32.681 32.500 -0.001 0.000 1.137 120 K HN 0.579 nan 8.250 nan 0.000 0.510 121 S N 0.424 116.132 115.700 0.014 0.000 2.710 121 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 121 S C 0.467 175.083 174.600 0.028 0.000 0.948 121 S CA -0.642 57.571 58.200 0.021 0.000 0.949 121 S CB -0.735 62.477 63.200 0.020 0.000 0.778 121 S HN -0.128 nan 8.310 nan 0.000 0.498 122 V N 1.937 121.868 119.914 0.028 0.000 2.872 122 V HA 0.078 4.198 4.120 -0.000 0.000 0.307 122 V C 1.383 177.509 176.094 0.052 0.000 1.072 122 V CA 0.470 62.793 62.300 0.039 0.000 1.148 122 V CB 0.791 32.634 31.823 0.034 0.000 0.954 122 V HN 0.533 nan 8.190 nan 0.000 0.490 123 T N 1.094 115.685 114.554 0.061 0.000 2.969 123 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 123 T C 0.049 174.806 174.700 0.095 0.000 1.021 123 T CA 0.512 62.654 62.100 0.070 0.000 1.003 123 T CB 0.290 69.192 68.868 0.057 0.000 1.040 123 T HN 0.759 nan 8.240 nan 0.000 0.492 124 C N 1.401 120.764 119.300 0.105 0.000 3.135 124 C HA 0.620 5.080 4.460 -0.000 0.000 0.428 124 C C -0.808 174.273 174.990 0.151 0.000 0.972 124 C CA -0.498 58.606 59.018 0.143 0.000 1.218 124 C CB 0.569 28.399 27.740 0.150 0.000 1.595 124 C HN 0.292 nan 8.230 nan 0.000 0.576 125 T N 3.639 118.305 114.554 0.187 0.000 2.883 125 T HA 0.736 5.086 4.350 -0.000 0.000 0.296 125 T C -1.908 172.947 174.700 0.258 0.000 1.117 125 T CA -0.221 61.991 62.100 0.186 0.000 1.006 125 T CB 1.712 70.645 68.868 0.108 0.000 1.191 125 T HN 0.887 nan 8.240 nan 0.000 0.508 126 Y N 1.561 121.905 120.300 0.073 0.000 2.409 126 Y HA 0.645 5.195 4.550 -0.000 0.000 0.343 126 Y C -0.385 175.542 175.900 0.045 0.000 0.973 126 Y CA -0.791 57.292 58.100 -0.028 0.000 1.064 126 Y CB 2.080 40.403 38.460 -0.228 0.000 1.207 126 Y HN 0.536 nan 8.280 nan 0.000 0.452 127 S N 8.052 123.349 115.700 -0.672 0.000 2.528 127 S HA 0.384 4.854 4.470 -0.000 0.000 0.303 127 S C -2.230 171.936 174.600 -0.722 0.000 1.123 127 S CA -1.708 56.227 58.200 -0.441 0.000 1.138 127 S CB 0.829 63.957 63.200 -0.119 0.000 0.984 127 S HN 0.629 nan 8.310 nan 0.000 0.474 128 P HA -0.106 nan 4.420 nan 0.000 0.216 128 P C 1.410 178.650 177.300 -0.099 0.000 1.150 128 P CA 1.436 64.457 63.100 -0.131 0.000 0.843 128 P CB 0.126 31.901 31.700 0.126 0.000 0.787 129 A N -1.537 121.227 122.820 -0.094 0.000 1.972 129 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 129 A C 1.830 179.380 177.584 -0.057 0.000 1.169 129 A CA 1.565 53.571 52.037 -0.053 0.000 0.635 129 A CB -1.192 17.781 19.000 -0.044 0.000 0.810 129 A HN 0.117 nan 8.150 nan 0.000 0.446 130 L N -1.143 120.020 121.223 -0.101 0.000 2.609 130 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 130 L C 0.892 177.699 176.870 -0.106 0.000 1.087 130 L CA 0.687 55.483 54.840 -0.073 0.000 0.874 130 L CB -0.829 41.219 42.059 -0.018 0.000 1.114 130 L HN 0.657 nan 8.230 nan 0.000 0.488 131 N N 0.745 119.316 118.700 -0.215 0.000 2.758 131 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 131 N C 0.059 175.497 175.510 -0.121 0.000 1.076 131 N CA 0.378 53.354 53.050 -0.124 0.000 0.696 131 N CB -0.393 38.137 38.487 0.071 0.000 0.979 131 N HN 0.312 nan 8.380 nan 0.000 0.550 132 K N 1.098 121.305 120.400 -0.322 0.000 2.427 132 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 132 K C -0.920 175.561 176.600 -0.199 0.000 0.931 132 K CA -0.689 55.465 56.287 -0.223 0.000 0.793 132 K CB 1.402 33.733 32.500 -0.281 0.000 1.211 132 K HN 0.225 nan 8.250 nan 0.000 0.426 133 M N 5.291 124.847 119.600 -0.073 0.000 2.114 133 M HA 0.374 4.854 4.480 -0.000 0.000 0.332 133 M C -1.685 174.578 176.300 -0.061 0.000 1.014 133 M CA -0.691 54.669 55.300 0.101 0.000 0.956 133 M CB 0.481 33.264 32.600 0.305 0.000 1.551 133 M HN 0.463 nan 8.290 nan 0.000 0.427 134 F N 5.070 125.020 119.950 0.001 0.000 2.405 134 F HA 0.520 5.046 4.527 -0.000 0.000 0.355 134 F C 0.437 176.249 175.800 0.019 0.000 1.121 134 F CA -0.646 57.347 58.000 -0.012 0.000 1.112 134 F CB 0.701 39.691 39.000 -0.017 0.000 1.126 134 F HN 0.694 nan 8.300 nan 0.000 0.481 135 C N 1.142 120.523 119.300 0.136 0.000 3.236 135 C HA 0.715 5.175 4.460 -0.000 0.000 0.312 135 C C -0.681 174.371 174.990 0.103 0.000 1.374 135 C CA -1.115 57.980 59.018 0.128 0.000 1.455 135 C CB 1.388 29.210 27.740 0.138 0.000 1.834 135 C HN 0.805 nan 8.230 nan 0.000 0.460 136 Q N 0.413 120.278 119.800 0.110 0.000 2.212 136 Q HA 0.526 4.866 4.340 -0.000 0.000 0.238 136 Q C -0.603 175.460 176.000 0.104 0.000 0.955 136 Q CA -0.726 55.133 55.803 0.095 0.000 0.906 136 Q CB 1.242 30.029 28.738 0.083 0.000 1.215 136 Q HN 0.684 nan 8.270 nan 0.000 0.478 137 L N 1.404 122.679 121.223 0.086 0.000 2.462 137 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 137 L C -0.114 176.797 176.870 0.068 0.000 1.166 137 L CA 1.149 56.033 54.840 0.075 0.000 0.880 137 L CB -0.064 42.019 42.059 0.039 0.000 1.142 137 L HN 0.827 nan 8.230 nan 0.000 0.473 138 A N 3.315 126.185 122.820 0.084 0.000 2.519 138 A HA -0.170 4.150 4.320 -0.000 0.000 0.297 138 A C 0.291 177.926 177.584 0.084 0.000 1.472 138 A CA 1.102 53.182 52.037 0.072 0.000 0.739 138 A CB -1.841 17.173 19.000 0.022 0.000 1.096 138 A HN 0.612 nan 8.150 nan 0.000 0.414 139 K N -0.434 120.038 120.400 0.120 0.000 2.444 139 K HA 0.582 4.901 4.320 -0.000 0.000 0.252 139 K C -0.029 176.641 176.600 0.117 0.000 0.993 139 K CA -0.496 55.853 56.287 0.102 0.000 0.847 139 K CB 1.366 33.925 32.500 0.098 0.000 1.340 139 K HN 0.327 nan 8.250 nan 0.000 0.446 140 T N 1.044 115.639 114.554 0.069 0.000 2.829 140 T HA 0.061 4.411 4.350 -0.000 0.000 0.293 140 T C 0.007 174.740 174.700 0.054 0.000 0.970 140 T CA 0.167 62.280 62.100 0.022 0.000 1.168 140 T CB -0.456 68.356 68.868 -0.093 0.000 0.911 140 T HN 0.386 nan 8.240 nan 0.000 0.535 141 C N 7.833 127.210 119.300 0.128 0.000 2.492 141 C HA 0.326 4.785 4.460 -0.000 0.000 0.284 141 C C -2.007 173.112 174.990 0.214 0.000 1.082 141 C CA -1.800 57.359 59.018 0.236 0.000 1.555 141 C CB -0.070 27.946 27.740 0.461 0.000 1.798 141 C HN 0.664 nan 8.230 nan 0.000 0.413 142 P HA 0.170 nan 4.420 nan 0.000 0.271 142 P C -0.705 176.659 177.300 0.106 0.000 1.233 142 P CA 0.561 63.701 63.100 0.066 0.000 0.764 142 P CB 1.132 32.803 31.700 -0.048 0.000 0.825 143 V N 5.181 125.153 119.914 0.097 0.000 2.407 143 V HA 0.208 4.327 4.120 -0.000 0.000 0.291 143 V C 0.495 176.511 176.094 -0.131 0.000 1.018 143 V CA -0.569 61.672 62.300 -0.098 0.000 0.842 143 V CB 1.295 33.197 31.823 0.132 0.000 0.996 143 V HN 0.475 nan 8.190 nan 0.000 0.426 144 Q N 3.948 123.596 119.800 -0.254 0.000 2.288 144 Q HA 0.527 4.867 4.340 -0.000 0.000 0.254 144 Q C -1.175 174.799 176.000 -0.043 0.000 0.932 144 Q CA -0.716 55.022 55.803 -0.109 0.000 0.902 144 Q CB 1.765 30.543 28.738 0.067 0.000 1.203 144 Q HN 0.435 nan 8.270 nan 0.000 0.415 145 L N 2.792 123.987 121.223 -0.046 0.000 2.272 145 L HA 0.364 4.704 4.340 -0.000 0.000 0.289 145 L C -1.265 175.595 176.870 -0.016 0.000 1.032 145 L CA 0.085 55.009 54.840 0.140 0.000 0.810 145 L CB 0.462 42.681 42.059 0.268 0.000 1.205 145 L HN 0.551 nan 8.230 nan 0.000 0.422 146 W N 4.289 125.637 121.300 0.080 0.000 2.532 146 W HA 0.736 5.396 4.660 -0.000 0.000 0.321 146 W C -0.577 176.033 176.519 0.150 0.000 1.037 146 W CA -0.758 56.628 57.345 0.068 0.000 1.220 146 W CB 1.835 31.280 29.460 -0.024 0.000 1.361 146 W HN 0.212 nan 8.180 nan 0.000 0.468 147 V N 4.405 124.499 119.914 0.300 0.000 2.808 147 V HA 0.301 4.421 4.120 -0.000 0.000 0.308 147 V C 0.111 176.318 176.094 0.189 0.000 1.099 147 V CA -0.477 61.964 62.300 0.235 0.000 0.920 147 V CB 2.192 34.092 31.823 0.128 0.000 1.014 147 V HN 0.642 nan 8.190 nan 0.000 0.425 148 D N 2.757 123.256 120.400 0.164 0.000 2.103 148 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 148 D C 0.799 177.159 176.300 0.101 0.000 0.978 148 D CA 1.733 55.806 54.000 0.121 0.000 0.829 148 D CB 0.185 41.036 40.800 0.084 0.000 0.981 148 D HN 0.713 nan 8.370 nan 0.000 0.464 149 S N 0.864 116.633 115.700 0.114 0.000 2.601 149 S HA 0.283 4.753 4.470 -0.000 0.000 0.312 149 S C 0.076 174.801 174.600 0.208 0.000 1.107 149 S CA -0.886 57.382 58.200 0.114 0.000 1.129 149 S CB 0.931 64.151 63.200 0.034 0.000 0.982 149 S HN 0.117 nan 8.310 nan 0.000 0.469 150 T N 2.171 116.820 114.554 0.159 0.000 2.709 150 T HA 0.129 4.479 4.350 -0.000 0.000 0.269 150 T C -2.249 172.557 174.700 0.177 0.000 1.008 150 T CA -0.496 61.706 62.100 0.169 0.000 1.194 150 T CB -0.950 68.014 68.868 0.160 0.000 0.986 150 T HN 0.402 nan 8.240 nan 0.000 0.508 151 P HA 0.181 nan 4.420 nan 0.000 0.270 151 P C -1.804 175.480 177.300 -0.028 0.000 1.227 151 P CA -1.199 61.733 63.100 -0.280 0.000 0.788 151 P CB -0.233 30.980 31.700 -0.811 0.000 0.926 152 P HA 0.150 nan 4.420 nan 0.000 0.274 152 P C -2.437 174.868 177.300 0.009 0.000 1.260 152 P CA -1.074 62.043 63.100 0.027 0.000 0.793 152 P CB -0.952 30.772 31.700 0.039 0.000 1.048 153 P HA 0.090 nan 4.420 nan 0.000 0.274 153 P C 0.709 178.003 177.300 -0.011 0.000 1.237 153 P CA 0.481 63.583 63.100 0.003 0.000 0.793 153 P CB 0.151 31.848 31.700 -0.005 0.000 0.977 154 G N 0.525 109.316 108.800 -0.015 0.000 2.179 154 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.260 154 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.260 154 G C 0.250 175.130 174.900 -0.033 0.000 0.977 154 G CA 0.206 45.291 45.100 -0.025 0.000 0.641 154 G HN 0.685 nan 8.290 nan 0.000 0.533 155 T N 1.021 115.559 114.554 -0.028 0.000 2.851 155 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 155 T C 0.646 175.328 174.700 -0.030 0.000 0.977 155 T CA 0.209 62.264 62.100 -0.074 0.000 1.126 155 T CB 1.030 69.802 68.868 -0.160 0.000 0.916 155 T HN 0.466 nan 8.240 nan 0.000 0.529 156 R N 1.367 121.825 120.500 -0.071 0.000 2.778 156 R HA 0.673 5.013 4.340 -0.000 0.000 0.277 156 R C -1.154 175.108 176.300 -0.063 0.000 0.977 156 R CA -0.777 55.297 56.100 -0.043 0.000 0.950 156 R CB 1.721 31.996 30.300 -0.041 0.000 1.165 156 R HN 0.371 nan 8.270 nan 0.000 0.474 157 V N 2.522 122.429 119.914 -0.012 0.000 2.293 157 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 157 V C -0.174 175.969 176.094 0.081 0.000 1.021 157 V CA -0.666 61.652 62.300 0.030 0.000 0.815 157 V CB 1.001 32.881 31.823 0.094 0.000 1.025 157 V HN 0.568 nan 8.190 nan 0.000 0.448 158 R N 3.802 124.349 120.500 0.079 0.000 2.265 158 R HA 0.732 5.071 4.340 -0.000 0.000 0.319 158 R C -0.242 176.132 176.300 0.124 0.000 1.006 158 R CA -0.291 55.861 56.100 0.087 0.000 0.880 158 R CB 1.276 31.610 30.300 0.056 0.000 1.077 158 R HN 0.746 nan 8.270 nan 0.000 0.454 159 A N 6.194 129.086 122.820 0.120 0.000 2.258 159 A HA 0.430 4.750 4.320 -0.000 0.000 0.316 159 A C -0.699 176.898 177.584 0.022 0.000 1.279 159 A CA -0.687 51.369 52.037 0.033 0.000 0.876 159 A CB 0.863 19.768 19.000 -0.159 0.000 1.170 159 A HN 0.845 nan 8.150 nan 0.000 0.520 160 M N 2.550 122.160 119.600 0.016 0.000 2.716 160 M HA 0.772 5.252 4.480 -0.000 0.000 0.307 160 M C -0.665 175.618 176.300 -0.029 0.000 1.223 160 M CA -0.601 54.713 55.300 0.024 0.000 0.871 160 M CB 2.182 34.807 32.600 0.041 0.000 1.739 160 M HN 0.762 nan 8.290 nan 0.000 0.475 161 A N 3.382 126.174 122.820 -0.045 0.000 2.386 161 A HA 0.880 5.200 4.320 -0.000 0.000 0.311 161 A C -1.141 176.331 177.584 -0.188 0.000 1.068 161 A CA -0.744 51.227 52.037 -0.111 0.000 0.743 161 A CB 1.046 19.994 19.000 -0.088 0.000 1.258 161 A HN 0.944 nan 8.150 nan 0.000 0.429 162 I N -2.509 117.926 120.570 -0.225 0.000 3.279 162 I HA 0.704 4.874 4.170 -0.000 0.000 0.315 162 I C -1.744 174.201 176.117 -0.287 0.000 1.187 162 I CA -1.195 59.938 61.300 -0.278 0.000 0.953 162 I CB 1.697 39.631 38.000 -0.109 0.000 1.279 162 I HN 0.485 nan 8.210 nan 0.000 0.465 163 Y N 1.917 122.218 120.300 0.001 0.000 2.341 163 Y HA 0.379 4.929 4.550 -0.000 0.000 0.340 163 Y C 1.318 177.228 175.900 0.016 0.000 0.997 163 Y CA -0.582 57.525 58.100 0.011 0.000 1.149 163 Y CB 1.421 39.910 38.460 0.048 0.000 1.171 163 Y HN 0.636 nan 8.280 nan 0.000 0.494 164 K N 2.060 122.557 120.400 0.163 0.000 2.015 164 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 164 K C 0.027 176.676 176.600 0.080 0.000 1.052 164 K CA 1.411 57.748 56.287 0.083 0.000 0.937 164 K CB 0.001 32.530 32.500 0.048 0.000 0.719 164 K HN 0.748 nan 8.250 nan 0.000 0.446 165 Q N 0.728 120.585 119.800 0.095 0.000 2.315 165 Q HA -0.056 4.284 4.340 -0.000 0.000 0.289 165 Q C 1.256 177.257 176.000 0.002 0.000 1.044 165 Q CA 0.249 56.072 55.803 0.035 0.000 0.920 165 Q CB 1.093 29.852 28.738 0.034 0.000 1.214 165 Q HN 0.452 nan 8.270 nan 0.000 0.392 166 S N 1.800 117.475 115.700 -0.043 0.000 2.382 166 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 166 S C 1.511 176.055 174.600 -0.094 0.000 1.027 166 S CA 1.134 59.308 58.200 -0.043 0.000 0.991 166 S CB -0.060 63.116 63.200 -0.039 0.000 0.823 166 S HN 0.745 nan 8.310 nan 0.000 0.469 167 Q N 0.984 120.644 119.800 -0.233 0.000 2.488 167 Q HA -0.063 4.277 4.340 -0.000 0.000 0.211 167 Q C 0.405 176.182 176.000 -0.372 0.000 0.967 167 Q CA 1.362 56.960 55.803 -0.341 0.000 0.926 167 Q CB -0.726 27.724 28.738 -0.480 0.000 0.992 167 Q HN 0.912 nan 8.270 nan 0.000 0.506 168 H N -1.309 117.762 119.070 0.002 0.000 3.233 168 H HA 0.315 4.871 4.556 -0.000 0.000 0.263 168 H C 1.509 176.913 175.328 0.126 0.000 1.168 168 H CA -0.191 55.858 56.048 0.002 0.000 1.159 168 H CB 0.568 30.254 29.762 -0.126 0.000 1.593 168 H HN 0.026 nan 8.280 nan 0.000 0.580 169 M N 1.129 120.835 119.600 0.177 0.000 2.159 169 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 169 M C 1.954 178.340 176.300 0.144 0.000 1.063 169 M CA 1.842 57.239 55.300 0.163 0.000 1.110 169 M CB 0.078 32.728 32.600 0.084 0.000 1.374 169 M HN 0.361 nan 8.290 nan 0.000 0.411 170 T N -2.293 112.332 114.554 0.118 0.000 3.007 170 T HA -0.072 4.277 4.350 -0.000 0.000 0.270 170 T C 0.685 175.458 174.700 0.123 0.000 1.107 170 T CA 0.373 62.534 62.100 0.102 0.000 1.118 170 T CB -0.427 68.485 68.868 0.074 0.000 0.889 170 T HN 0.452 nan 8.240 nan 0.000 0.506 171 E N 1.249 121.557 120.200 0.180 0.000 2.316 171 E HA 0.327 4.676 4.350 -0.000 0.000 0.275 171 E C -0.802 175.922 176.600 0.205 0.000 1.029 171 E CA -0.530 55.988 56.400 0.197 0.000 0.871 171 E CB 0.868 30.702 29.700 0.223 0.000 1.022 171 E HN 0.100 nan 8.360 nan 0.000 0.418 172 V N 5.146 125.118 119.914 0.096 0.000 2.508 172 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 172 V C 0.102 176.141 176.094 -0.092 0.000 1.041 172 V CA -0.445 61.841 62.300 -0.024 0.000 1.016 172 V CB 1.126 32.911 31.823 -0.063 0.000 0.984 172 V HN 0.458 nan 8.190 nan 0.000 0.478 173 V N 8.091 127.819 119.914 -0.309 0.000 2.415 173 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 173 V C 0.635 176.542 176.094 -0.312 0.000 1.042 173 V CA 0.019 62.063 62.300 -0.426 0.000 1.000 173 V CB -0.140 31.290 31.823 -0.655 0.000 1.015 173 V HN 1.061 nan 8.190 nan 0.000 0.478 174 R N 4.373 124.771 120.500 -0.170 0.000 2.962 174 R HA 0.697 5.037 4.340 -0.000 0.000 0.256 174 R C -0.696 175.606 176.300 0.004 0.000 1.199 174 R CA -1.259 54.751 56.100 -0.151 0.000 1.012 174 R CB 1.664 31.840 30.300 -0.208 0.000 1.289 174 R HN 0.355 nan 8.270 nan 0.000 0.462 175 R N 0.177 120.703 120.500 0.043 0.000 2.500 175 R HA 0.267 4.607 4.340 -0.000 0.000 0.275 175 R C 0.294 176.646 176.300 0.087 0.000 1.051 175 R CA -0.410 55.745 56.100 0.092 0.000 1.088 175 R CB 0.890 31.253 30.300 0.106 0.000 1.063 175 R HN 0.754 nan 8.270 nan 0.000 0.511 176 C N 1.621 120.989 119.300 0.114 0.000 2.700 176 C HA 0.232 4.692 4.460 -0.000 0.000 0.397 176 C C -1.129 173.902 174.990 0.068 0.000 1.301 176 C CA -1.515 57.548 59.018 0.075 0.000 2.219 176 C CB 0.621 28.398 27.740 0.061 0.000 2.699 176 C HN 0.639 nan 8.230 nan 0.000 0.669 177 P HA -0.233 nan 4.420 nan 0.000 0.215 177 P C 1.722 179.062 177.300 0.068 0.000 1.163 177 P CA 2.256 65.383 63.100 0.045 0.000 0.894 177 P CB -0.392 31.327 31.700 0.031 0.000 0.791 178 H N -0.815 118.227 119.070 -0.047 0.000 2.256 178 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 178 H C 1.882 177.221 175.328 0.017 0.000 1.071 178 H CA 1.889 57.901 56.048 -0.059 0.000 1.280 178 H CB -0.771 28.893 29.762 -0.162 0.000 1.370 178 H HN 0.269 nan 8.280 nan 0.000 0.490 179 H N -0.065 118.975 119.070 -0.051 0.000 2.489 179 H HA -0.110 4.446 4.556 -0.000 0.000 0.293 179 H C 2.121 177.393 175.328 -0.094 0.000 1.066 179 H CA 1.005 56.979 56.048 -0.124 0.000 1.305 179 H CB 0.167 29.953 29.762 0.040 0.000 1.386 179 H HN 0.671 nan 8.280 nan 0.000 0.551 180 E N 1.289 121.529 120.200 0.067 0.000 2.481 180 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 180 E C 1.272 177.868 176.600 -0.007 0.000 1.047 180 E CA 0.261 56.682 56.400 0.034 0.000 0.867 180 E CB 0.278 30.003 29.700 0.042 0.000 0.858 180 E HN 0.351 nan 8.360 nan 0.000 0.513 181 R N 0.042 120.513 120.500 -0.049 0.000 2.546 181 R HA 0.285 4.624 4.340 -0.000 0.000 0.320 181 R C -0.442 175.805 176.300 -0.088 0.000 1.021 181 R CA -0.412 55.654 56.100 -0.058 0.000 1.088 181 R CB 0.422 30.692 30.300 -0.049 0.000 1.278 181 R HN 0.153 nan 8.270 nan 0.000 0.557 182 C N -0.074 119.170 119.300 -0.094 0.000 2.362 182 C HA 0.244 4.704 4.460 -0.000 0.000 0.363 182 C C 1.566 176.532 174.990 -0.040 0.000 1.220 182 C CA -0.466 58.502 59.018 -0.082 0.000 2.379 182 C CB 1.696 29.389 27.740 -0.077 0.000 2.351 182 C HN 0.342 nan 8.230 nan 0.000 0.582 183 S N 0.946 116.630 115.700 -0.026 0.000 2.768 183 S HA -0.003 4.467 4.470 -0.000 0.000 0.246 183 S C 0.614 175.207 174.600 -0.013 0.000 1.006 183 S CA 0.027 58.218 58.200 -0.015 0.000 1.075 183 S CB -0.692 62.505 63.200 -0.006 0.000 0.786 183 S HN 0.877 nan 8.310 nan 0.000 0.468 184 D N 0.230 120.618 120.400 -0.020 0.000 2.328 184 D HA 0.052 4.691 4.640 -0.000 0.000 0.226 184 D C 0.523 176.811 176.300 -0.020 0.000 1.066 184 D CA -0.082 53.906 54.000 -0.019 0.000 0.861 184 D CB -0.169 40.612 40.800 -0.031 0.000 0.912 184 D HN 0.133 nan 8.370 nan 0.000 0.521 185 S N 1.380 117.067 115.700 -0.022 0.000 2.555 185 S HA -0.048 4.422 4.470 -0.000 0.000 0.293 185 S C 0.995 175.583 174.600 -0.020 0.000 1.248 185 S CA -0.277 57.906 58.200 -0.029 0.000 1.096 185 S CB 0.282 63.466 63.200 -0.028 0.000 0.881 185 S HN 0.353 nan 8.310 nan 0.000 0.498 186 D N 3.876 124.263 120.400 -0.022 0.000 2.349 186 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 186 D C 1.363 177.662 176.300 -0.001 0.000 1.029 186 D CA 0.778 54.776 54.000 -0.004 0.000 0.879 186 D CB -0.335 40.471 40.800 0.011 0.000 0.906 186 D HN 0.824 nan 8.370 nan 0.000 0.528 187 G N 1.056 109.847 108.800 -0.015 0.000 3.079 187 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.214 187 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.214 187 G C 1.079 175.975 174.900 -0.007 0.000 1.335 187 G CA 0.266 45.361 45.100 -0.008 0.000 0.822 187 G HN 0.358 nan 8.290 nan 0.000 0.545 188 L N 1.579 122.814 121.223 0.020 0.000 2.007 188 L HA 0.447 4.787 4.340 -0.000 0.000 0.205 188 L C 2.215 179.063 176.870 -0.036 0.000 1.073 188 L CA 1.110 55.995 54.840 0.076 0.000 0.744 188 L CB -0.686 41.485 42.059 0.187 0.000 0.898 188 L HN 0.598 nan 8.230 nan 0.000 0.435 189 A N 0.743 123.418 122.820 -0.241 0.000 2.451 189 A HA 0.350 4.670 4.320 -0.000 0.000 0.266 189 A C -2.211 175.096 177.584 -0.461 0.000 1.119 189 A CA -1.076 50.413 52.037 -0.912 0.000 0.786 189 A CB -0.532 18.005 19.000 -0.773 0.000 1.061 189 A HN -0.006 nan 8.150 nan 0.000 0.503 190 P HA 0.076 nan 4.420 nan 0.000 0.270 190 P C -1.697 175.570 177.300 -0.054 0.000 1.223 190 P CA -1.031 62.007 63.100 -0.103 0.000 0.785 190 P CB 0.271 32.004 31.700 0.055 0.000 0.923 191 P HA -0.135 nan 4.420 nan 0.000 0.223 191 P C 0.255 177.568 177.300 0.022 0.000 1.151 191 P CA 1.467 64.562 63.100 -0.008 0.000 0.787 191 P CB 0.111 31.806 31.700 -0.009 0.000 0.788 192 Q N -1.405 118.411 119.800 0.026 0.000 2.201 192 Q HA 0.163 4.502 4.340 -0.000 0.000 0.217 192 Q C 0.234 176.275 176.000 0.067 0.000 0.860 192 Q CA -0.013 55.822 55.803 0.054 0.000 0.984 192 Q CB -0.691 28.095 28.738 0.081 0.000 1.095 192 Q HN 0.370 nan 8.270 nan 0.000 0.477 193 H N 0.865 119.971 119.070 0.060 0.000 2.552 193 H HA 0.180 4.736 4.556 -0.000 0.000 0.311 193 H C 0.521 175.889 175.328 0.068 0.000 1.071 193 H CA -0.326 55.778 56.048 0.093 0.000 1.307 193 H CB 1.562 31.277 29.762 -0.077 0.000 1.416 193 H HN 0.237 nan 8.280 nan 0.000 0.464 194 L N 4.412 125.746 121.223 0.185 0.000 1.961 194 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 194 L C 0.557 177.484 176.870 0.095 0.000 1.075 194 L CA 1.233 56.155 54.840 0.136 0.000 0.749 194 L CB 0.130 42.256 42.059 0.112 0.000 0.890 194 L HN 0.491 nan 8.230 nan 0.000 0.433 195 I N 0.614 121.215 120.570 0.052 0.000 2.529 195 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 195 I C 0.072 176.241 176.117 0.088 0.000 1.082 195 I CA 0.239 61.462 61.300 -0.128 0.000 1.406 195 I CB 0.692 38.583 38.000 -0.182 0.000 1.405 195 I HN 0.248 nan 8.210 nan 0.000 0.548 196 R N 3.984 124.533 120.500 0.082 0.000 2.795 196 R HA 0.695 5.035 4.340 -0.000 0.000 0.275 196 R C -1.443 175.001 176.300 0.239 0.000 0.981 196 R CA -0.919 55.320 56.100 0.231 0.000 0.917 196 R CB 2.707 33.090 30.300 0.137 0.000 1.202 196 R HN 0.325 nan 8.270 nan 0.000 0.469 197 V N 1.680 121.707 119.914 0.189 0.000 2.427 197 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 197 V C -0.073 176.023 176.094 0.004 0.000 1.034 197 V CA -0.494 61.800 62.300 -0.010 0.000 0.893 197 V CB 1.511 33.251 31.823 -0.139 0.000 0.982 197 V HN 0.698 nan 8.190 nan 0.000 0.452 198 E N 3.138 123.324 120.200 -0.023 0.000 2.179 198 E HA 0.516 4.866 4.350 -0.000 0.000 0.275 198 E C 0.848 177.424 176.600 -0.040 0.000 0.945 198 E CA 0.211 56.620 56.400 0.015 0.000 0.792 198 E CB 1.415 31.164 29.700 0.082 0.000 1.125 198 E HN 0.988 nan 8.360 nan 0.000 0.397 199 G N 4.169 112.948 108.800 -0.034 0.000 2.198 199 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 199 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 199 G C -0.135 174.699 174.900 -0.109 0.000 1.025 199 G CA 0.425 45.483 45.100 -0.070 0.000 0.769 199 G HN 0.539 nan 8.290 nan 0.000 0.507 200 N N 0.037 118.674 118.700 -0.104 0.000 2.626 200 N HA 0.370 5.110 4.740 -0.000 0.000 0.249 200 N C 1.638 177.089 175.510 -0.098 0.000 1.021 200 N CA -0.556 52.420 53.050 -0.124 0.000 0.886 200 N CB 0.721 39.111 38.487 -0.161 0.000 1.149 200 N HN 0.129 nan 8.380 nan 0.000 0.517 201 L N 1.736 122.910 121.223 -0.082 0.000 2.261 201 L HA -0.051 4.289 4.340 -0.000 0.000 0.216 201 L C 1.484 178.311 176.870 -0.071 0.000 1.114 201 L CA 1.010 55.812 54.840 -0.064 0.000 0.777 201 L CB -0.058 41.968 42.059 -0.056 0.000 0.910 201 L HN 0.249 nan 8.230 nan 0.000 0.440 202 R N -0.110 120.336 120.500 -0.091 0.000 2.568 202 R HA 0.180 4.520 4.340 -0.000 0.000 0.288 202 R C 0.059 176.286 176.300 -0.123 0.000 1.077 202 R CA -0.258 55.786 56.100 -0.093 0.000 1.102 202 R CB 0.306 30.552 30.300 -0.090 0.000 1.278 202 R HN 0.069 nan 8.270 nan 0.000 0.560 203 V N 1.183 121.007 119.914 -0.151 0.000 2.775 203 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 203 V C -0.181 175.742 176.094 -0.285 0.000 1.062 203 V CA 0.015 62.163 62.300 -0.253 0.000 1.063 203 V CB 1.470 33.100 31.823 -0.322 0.000 0.994 203 V HN 0.323 nan 8.190 nan 0.000 0.483 204 E N 4.516 124.490 120.200 -0.377 0.000 2.302 204 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 204 E C -1.930 174.456 176.600 -0.356 0.000 0.897 204 E CA -0.605 55.630 56.400 -0.275 0.000 0.809 204 E CB 1.225 30.844 29.700 -0.136 0.000 1.270 204 E HN 0.730 nan 8.360 nan 0.000 0.410 205 Y N 2.489 122.719 120.300 -0.117 0.000 2.301 205 Y HA 0.444 4.994 4.550 -0.000 0.000 0.325 205 Y C 0.055 175.907 175.900 -0.080 0.000 1.203 205 Y CA -0.571 57.409 58.100 -0.200 0.000 1.255 205 Y CB 1.076 39.285 38.460 -0.419 0.000 1.232 205 Y HN 0.458 nan 8.280 nan 0.000 0.501 206 L N 2.669 123.986 121.223 0.156 0.000 2.408 206 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 206 L C -1.293 175.684 176.870 0.178 0.000 0.986 206 L CA -0.473 54.451 54.840 0.141 0.000 0.820 206 L CB 1.971 44.084 42.059 0.089 0.000 1.303 206 L HN 0.574 nan 8.230 nan 0.000 0.411 207 D N 3.221 123.678 120.400 0.094 0.000 2.551 207 D HA 0.109 4.749 4.640 -0.000 0.000 0.294 207 D C -0.781 175.550 176.300 0.052 0.000 1.201 207 D CA -0.156 53.865 54.000 0.035 0.000 0.941 207 D CB 0.572 41.358 40.800 -0.024 0.000 0.995 207 D HN 0.559 nan 8.370 nan 0.000 0.502 208 D N 1.672 122.107 120.400 0.058 0.000 2.662 208 D HA -0.135 4.505 4.640 -0.000 0.000 0.237 208 D C 1.526 177.785 176.300 -0.068 0.000 1.154 208 D CA 0.338 54.337 54.000 -0.002 0.000 0.861 208 D CB 0.740 41.538 40.800 -0.004 0.000 1.146 208 D HN 0.391 nan 8.370 nan 0.000 0.518 209 R N 2.994 123.441 120.500 -0.088 0.000 2.280 209 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 209 R C 1.076 177.156 176.300 -0.367 0.000 1.043 209 R CA 0.715 56.732 56.100 -0.137 0.000 1.006 209 R CB -0.071 30.196 30.300 -0.056 0.000 0.885 209 R HN 0.402 nan 8.270 nan 0.000 0.467 210 N N 0.394 118.875 118.700 -0.364 0.000 2.436 210 N HA -0.057 4.683 4.740 -0.000 0.000 0.178 210 N C 1.023 176.157 175.510 -0.627 0.000 1.026 210 N CA 1.271 54.064 53.050 -0.428 0.000 0.880 210 N CB 0.473 38.837 38.487 -0.205 0.000 1.061 210 N HN 0.323 nan 8.380 nan 0.000 0.434 211 T N -2.531 111.763 114.554 -0.433 0.000 3.069 211 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 211 T C 0.429 175.067 174.700 -0.102 0.000 1.053 211 T CA -0.190 61.761 62.100 -0.248 0.000 0.964 211 T CB -0.246 68.585 68.868 -0.063 0.000 1.005 211 T HN 0.180 nan 8.240 nan 0.000 0.532 212 F N -0.565 119.422 119.950 0.062 0.000 2.890 212 F HA -0.184 4.343 4.527 -0.000 0.000 0.346 212 F C 0.726 176.611 175.800 0.143 0.000 0.660 212 F CA -0.006 58.047 58.000 0.089 0.000 1.091 212 F CB -2.086 36.951 39.000 0.061 0.000 1.535 212 F HN 0.214 nan 8.300 nan 0.000 0.314 213 R N 0.826 121.457 120.500 0.218 0.000 2.590 213 R HA 0.310 4.650 4.340 -0.000 0.000 0.274 213 R C 0.139 176.625 176.300 0.310 0.000 1.061 213 R CA 0.316 56.527 56.100 0.185 0.000 1.081 213 R CB 0.227 30.586 30.300 0.098 0.000 0.984 213 R HN 0.338 nan 8.270 nan 0.000 0.448 214 H N 0.388 119.480 119.070 0.037 0.000 2.479 214 H HA 0.533 5.089 4.556 -0.000 0.000 0.335 214 H C -0.324 175.121 175.328 0.195 0.000 1.142 214 H CA -0.689 55.406 56.048 0.078 0.000 1.234 214 H CB 1.676 31.326 29.762 -0.186 0.000 1.503 214 H HN 0.724 nan 8.280 nan 0.000 0.510 215 S N 1.190 117.174 115.700 0.474 0.000 2.567 215 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 215 S C -1.415 173.315 174.600 0.217 0.000 1.152 215 S CA -0.954 57.414 58.200 0.280 0.000 0.835 215 S CB 1.803 65.100 63.200 0.161 0.000 1.115 215 S HN 0.419 nan 8.310 nan 0.000 0.459 216 V N 1.695 121.678 119.914 0.115 0.000 2.525 216 V HA 0.759 4.878 4.120 -0.000 0.000 0.299 216 V C -1.139 174.925 176.094 -0.051 0.000 1.034 216 V CA -0.392 61.872 62.300 -0.061 0.000 0.863 216 V CB 1.156 32.959 31.823 -0.033 0.000 0.999 216 V HN 1.012 nan 8.190 nan 0.000 0.423 217 V N 6.551 126.383 119.914 -0.135 0.000 2.769 217 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 217 V C -0.172 175.850 176.094 -0.121 0.000 1.058 217 V CA -0.435 61.822 62.300 -0.073 0.000 0.952 217 V CB 1.721 33.511 31.823 -0.055 0.000 1.019 217 V HN 1.095 nan 8.190 nan 0.000 0.445 218 V N 0.203 120.074 119.914 -0.070 0.000 3.012 218 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 218 V C -3.130 172.929 176.094 -0.057 0.000 1.166 218 V CA -2.667 59.578 62.300 -0.092 0.000 0.974 218 V CB 1.962 33.717 31.823 -0.114 0.000 1.040 218 V HN 0.672 nan 8.190 nan 0.000 0.428 219 P HA 0.170 nan 4.420 nan 0.000 0.267 219 P C -0.956 176.319 177.300 -0.041 0.000 1.209 219 P CA 0.284 63.352 63.100 -0.052 0.000 0.763 219 P CB -0.069 31.586 31.700 -0.076 0.000 0.816 220 Y N 3.936 124.160 120.300 -0.126 0.000 2.597 220 Y HA 0.076 4.626 4.550 -0.000 0.000 0.336 220 Y C 0.300 176.123 175.900 -0.128 0.000 1.216 220 Y CA 0.424 58.440 58.100 -0.141 0.000 1.463 220 Y CB 0.413 38.766 38.460 -0.180 0.000 1.303 220 Y HN 0.416 nan 8.280 nan 0.000 0.576 221 E N 7.470 127.042 120.200 -1.045 0.000 2.266 221 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 221 E C -2.700 173.228 176.600 -1.120 0.000 0.879 221 E CA -2.495 53.392 56.400 -0.856 0.000 0.762 221 E CB 1.853 31.287 29.700 -0.442 0.000 1.199 221 E HN 0.442 nan 8.360 nan 0.000 0.422 222 P HA 0.125 nan 4.420 nan 0.000 0.271 222 P C -2.584 174.549 177.300 -0.278 0.000 1.216 222 P CA -1.530 61.335 63.100 -0.391 0.000 0.776 222 P CB -0.158 31.418 31.700 -0.207 0.000 0.881 223 P HA 0.014 nan 4.420 nan 0.000 0.253 223 P C -0.287 176.921 177.300 -0.153 0.000 1.170 223 P CA 0.677 63.668 63.100 -0.182 0.000 0.806 223 P CB -0.213 31.384 31.700 -0.172 0.000 0.775 224 E N 1.686 121.793 120.200 -0.155 0.000 2.568 224 E HA -0.001 4.349 4.350 -0.000 0.000 0.262 224 E C 0.267 176.809 176.600 -0.096 0.000 0.961 224 E CA 0.064 56.391 56.400 -0.122 0.000 0.945 224 E CB -0.085 29.546 29.700 -0.116 0.000 0.924 224 E HN 0.278 nan 8.360 nan 0.000 0.467 225 V N 1.378 121.246 119.914 -0.076 0.000 2.584 225 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 225 V C 1.452 177.516 176.094 -0.051 0.000 1.035 225 V CA 0.736 63.002 62.300 -0.057 0.000 1.172 225 V CB -0.106 31.690 31.823 -0.046 0.000 0.896 225 V HN 0.909 nan 8.190 nan 0.000 0.486 226 G N 2.428 111.201 108.800 -0.044 0.000 2.307 226 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 226 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 226 G C 0.369 175.246 174.900 -0.039 0.000 1.005 226 G CA 0.269 45.349 45.100 -0.033 0.000 0.634 226 G HN 1.537 nan 8.290 nan 0.000 0.496 227 S N 0.087 115.745 115.700 -0.069 0.000 2.532 227 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 227 S C 0.107 174.615 174.600 -0.152 0.000 1.083 227 S CA 0.313 58.453 58.200 -0.101 0.000 1.025 227 S CB 1.597 64.723 63.200 -0.124 0.000 1.056 227 S HN 0.155 nan 8.310 nan 0.000 0.494 228 D N 1.159 121.427 120.400 -0.220 0.000 2.340 228 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 228 D C 0.080 176.001 176.300 -0.632 0.000 1.081 228 D CA 0.169 53.991 54.000 -0.296 0.000 0.842 228 D CB -0.009 40.708 40.800 -0.138 0.000 0.934 228 D HN 0.610 nan 8.370 nan 0.000 0.511 229 C N -2.235 116.668 119.300 -0.663 0.000 3.239 229 C HA 0.666 5.125 4.460 -0.000 0.000 0.329 229 C C -0.262 174.480 174.990 -0.414 0.000 1.252 229 C CA -1.032 57.525 59.018 -0.769 0.000 1.323 229 C CB 1.192 27.961 27.740 -1.618 0.000 1.663 229 C HN 0.017 nan 8.230 nan 0.000 0.487 230 T N 2.461 116.849 114.554 -0.277 0.000 2.806 230 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 230 T C 0.127 174.741 174.700 -0.144 0.000 0.966 230 T CA 0.090 62.080 62.100 -0.183 0.000 1.060 230 T CB 0.973 69.763 68.868 -0.129 0.000 0.927 230 T HN 0.857 nan 8.240 nan 0.000 0.485 231 T N 3.936 118.412 114.554 -0.129 0.000 2.771 231 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 231 T C 0.103 174.751 174.700 -0.086 0.000 0.982 231 T CA -0.497 61.564 62.100 -0.065 0.000 0.978 231 T CB 0.343 69.213 68.868 0.003 0.000 0.930 231 T HN 0.435 nan 8.240 nan 0.000 0.447 232 I N 3.282 123.823 120.570 -0.048 0.000 2.339 232 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 232 I C 0.267 176.331 176.117 -0.089 0.000 0.994 232 I CA -0.779 60.412 61.300 -0.182 0.000 1.191 232 I CB 1.080 38.908 38.000 -0.287 0.000 1.343 232 I HN 0.617 nan 8.210 nan 0.000 0.458 233 H N 6.326 125.232 119.070 -0.273 0.000 2.761 233 H HA 0.264 4.820 4.556 -0.000 0.000 0.284 233 H C -1.087 174.114 175.328 -0.211 0.000 1.105 233 H CA -0.550 55.405 56.048 -0.156 0.000 1.352 233 H CB 0.512 30.227 29.762 -0.079 0.000 1.423 233 H HN 0.408 nan 8.280 nan 0.000 0.464 234 Y N 1.876 122.270 120.300 0.157 0.000 2.376 234 Y HA 0.196 4.746 4.550 -0.000 0.000 0.325 234 Y C 0.486 176.412 175.900 0.043 0.000 1.199 234 Y CA -0.744 57.395 58.100 0.064 0.000 1.206 234 Y CB 1.080 39.568 38.460 0.047 0.000 1.229 234 Y HN 0.616 nan 8.280 nan 0.000 0.480 235 N N 1.196 119.972 118.700 0.126 0.000 2.295 235 N HA 0.236 4.976 4.740 -0.000 0.000 0.293 235 N C -1.907 173.570 175.510 -0.055 0.000 1.040 235 N CA -0.835 52.270 53.050 0.093 0.000 0.840 235 N CB 1.418 39.963 38.487 0.096 0.000 1.468 235 N HN 0.469 nan 8.380 nan 0.000 0.478 236 Y N 1.314 121.691 120.300 0.128 0.000 2.328 236 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 236 Y C 0.876 176.805 175.900 0.048 0.000 1.008 236 Y CA -0.680 57.475 58.100 0.091 0.000 1.129 236 Y CB 1.245 39.751 38.460 0.078 0.000 1.185 236 Y HN 0.310 nan 8.280 nan 0.000 0.476 237 M N 3.480 123.168 119.600 0.147 0.000 2.989 237 M HA 0.267 4.747 4.480 -0.000 0.000 0.307 237 M C -0.934 175.373 176.300 0.012 0.000 1.224 237 M CA -0.090 55.230 55.300 0.033 0.000 0.984 237 M CB -0.325 32.281 32.600 0.010 0.000 1.264 237 M HN 0.618 nan 8.290 nan 0.000 0.525 238 C N 1.576 120.932 119.300 0.094 0.000 3.158 238 C HA 0.237 4.697 4.460 -0.000 0.000 0.428 238 C C -0.458 174.643 174.990 0.185 0.000 0.985 238 C CA -1.166 57.977 59.018 0.209 0.000 1.240 238 C CB 0.488 28.368 27.740 0.233 0.000 1.615 238 C HN 0.646 nan 8.230 nan 0.000 0.570 239 N N 2.066 120.894 118.700 0.213 0.000 2.307 239 N HA 0.033 4.772 4.740 -0.000 0.000 0.230 239 N C 1.138 176.704 175.510 0.094 0.000 1.297 239 N CA 0.732 53.864 53.050 0.136 0.000 0.884 239 N CB 0.715 39.291 38.487 0.148 0.000 1.115 239 N HN 0.880 nan 8.380 nan 0.000 0.436 240 S N -1.931 113.796 115.700 0.046 0.000 2.575 240 S HA -0.023 4.446 4.470 -0.000 0.000 0.215 240 S C 1.405 176.014 174.600 0.015 0.000 0.966 240 S CA 0.089 58.302 58.200 0.022 0.000 0.911 240 S CB -0.199 62.990 63.200 -0.018 0.000 0.780 240 S HN 0.596 nan 8.310 nan 0.000 0.514 241 S N 0.010 115.726 115.700 0.027 0.000 2.503 241 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 241 S C 1.560 176.159 174.600 -0.001 0.000 0.999 241 S CA 0.203 58.408 58.200 0.009 0.000 0.914 241 S CB -1.004 62.205 63.200 0.015 0.000 0.782 241 S HN 0.605 nan 8.310 nan 0.000 0.520 242 C N 1.370 120.681 119.300 0.017 0.000 2.491 242 C HA 0.325 4.785 4.460 -0.000 0.000 0.277 242 C C 1.961 176.942 174.990 -0.016 0.000 1.455 242 C CA 0.354 59.371 59.018 -0.001 0.000 1.758 242 C CB -1.511 26.250 27.740 0.034 0.000 1.745 242 C HN 0.623 nan 8.230 nan 0.000 0.558 243 M N -1.199 118.387 119.600 -0.023 0.000 2.268 243 M HA 0.223 4.703 4.480 -0.000 0.000 0.355 243 M C 1.325 177.567 176.300 -0.097 0.000 0.938 243 M CA 0.593 55.855 55.300 -0.063 0.000 1.025 243 M CB 0.946 33.509 32.600 -0.061 0.000 1.773 243 M HN 0.328 nan 8.290 nan 0.000 0.613 244 G N -0.943 107.816 108.800 -0.068 0.000 4.211 244 G HA2 0.338 4.297 3.960 -0.000 0.000 0.192 244 G HA3 0.338 4.297 3.960 -0.000 0.000 0.192 244 G C 0.807 175.680 174.900 -0.045 0.000 0.951 244 G CA 0.299 45.355 45.100 -0.073 0.000 0.804 244 G HN 0.418 nan 8.290 nan 0.000 0.489 245 G N 1.818 110.599 108.800 -0.031 0.000 3.947 245 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.365 245 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.365 245 G C 1.332 176.224 174.900 -0.013 0.000 1.532 245 G CA 1.304 46.393 45.100 -0.018 0.000 1.426 245 G HN 0.470 nan 8.290 nan 0.000 0.794 246 M N 2.604 122.194 119.600 -0.016 0.000 2.941 246 M HA 0.132 4.612 4.480 -0.000 0.000 0.199 246 M C 1.126 177.419 176.300 -0.012 0.000 1.245 246 M CA 0.307 55.601 55.300 -0.010 0.000 1.137 246 M CB -1.647 30.947 32.600 -0.010 0.000 1.712 246 M HN 0.637 nan 8.290 nan 0.000 0.433 247 N N 1.411 120.101 118.700 -0.017 0.000 2.727 247 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 247 N C 0.543 176.037 175.510 -0.026 0.000 1.040 247 N CA 0.274 53.312 53.050 -0.021 0.000 0.712 247 N CB -0.138 38.342 38.487 -0.012 0.000 0.912 247 N HN 0.415 nan 8.380 nan 0.000 0.545 248 R N 0.257 120.730 120.500 -0.045 0.000 2.119 248 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 248 R C 0.311 176.560 176.300 -0.085 0.000 1.088 248 R CA 0.865 56.931 56.100 -0.056 0.000 0.984 248 R CB 0.160 30.412 30.300 -0.081 0.000 0.884 248 R HN 0.260 nan 8.270 nan 0.000 0.447 249 R N 1.284 121.713 120.500 -0.119 0.000 2.487 249 R HA 0.322 4.662 4.340 -0.000 0.000 0.288 249 R C -2.508 173.774 176.300 -0.029 0.000 1.394 249 R CA -1.942 54.056 56.100 -0.171 0.000 1.155 249 R CB 1.561 31.612 30.300 -0.414 0.000 1.156 249 R HN 0.055 nan 8.270 nan 0.000 0.553 250 P HA 0.298 nan 4.420 nan 0.000 0.279 250 P C -0.339 177.033 177.300 0.120 0.000 1.239 250 P CA -0.455 62.666 63.100 0.035 0.000 0.789 250 P CB 1.107 32.809 31.700 0.004 0.000 0.933 251 I N 3.170 123.763 120.570 0.039 0.000 2.412 251 I HA 0.325 4.495 4.170 -0.000 0.000 0.296 251 I C 0.184 176.233 176.117 -0.113 0.000 0.987 251 I CA -0.720 60.580 61.300 0.000 0.000 1.180 251 I CB 1.305 39.281 38.000 -0.040 0.000 1.340 251 I HN 0.197 nan 8.210 nan 0.000 0.455 252 L N 5.204 126.353 121.223 -0.124 0.000 2.346 252 L HA 0.628 4.967 4.340 -0.000 0.000 0.276 252 L C -0.313 176.425 176.870 -0.220 0.000 1.006 252 L CA 0.158 54.895 54.840 -0.172 0.000 0.817 252 L CB 1.900 43.904 42.059 -0.091 0.000 1.272 252 L HN 0.578 nan 8.230 nan 0.000 0.421 253 T N 6.079 120.408 114.554 -0.376 0.000 2.749 253 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 253 T C -0.180 174.403 174.700 -0.195 0.000 0.970 253 T CA -0.178 61.703 62.100 -0.364 0.000 0.980 253 T CB 0.408 68.862 68.868 -0.690 0.000 0.924 253 T HN 0.271 nan 8.240 nan 0.000 0.456 254 I N 5.332 125.866 120.570 -0.060 0.000 2.313 254 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 254 I C 0.030 176.205 176.117 0.096 0.000 1.091 254 I CA -0.840 60.483 61.300 0.038 0.000 1.216 254 I CB 0.230 38.251 38.000 0.035 0.000 1.434 254 I HN 0.464 nan 8.210 nan 0.000 0.487 255 I N 5.609 126.287 120.570 0.180 0.000 2.436 255 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 255 I C 0.725 177.005 176.117 0.271 0.000 1.083 255 I CA 0.431 61.872 61.300 0.235 0.000 1.372 255 I CB 0.453 38.640 38.000 0.311 0.000 1.408 255 I HN 0.423 nan 8.210 nan 0.000 0.516 256 T N 7.362 122.056 114.554 0.233 0.000 2.885 256 T HA 0.519 4.868 4.350 -0.000 0.000 0.285 256 T C -0.453 174.332 174.700 0.142 0.000 1.019 256 T CA -0.526 61.703 62.100 0.216 0.000 1.010 256 T CB 2.185 71.130 68.868 0.128 0.000 1.022 256 T HN 0.306 nan 8.240 nan 0.000 0.466 257 L N 4.031 125.278 121.223 0.040 0.000 2.316 257 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 257 L C -0.340 176.421 176.870 -0.181 0.000 1.006 257 L CA -0.246 54.429 54.840 -0.274 0.000 0.836 257 L CB 0.448 41.983 42.059 -0.873 0.000 1.221 257 L HN 0.754 nan 8.230 nan 0.000 0.418 258 E N 1.597 121.710 120.200 -0.145 0.000 2.336 258 E HA 0.536 4.886 4.350 -0.000 0.000 0.267 258 E C -1.071 175.457 176.600 -0.119 0.000 0.906 258 E CA -0.999 55.343 56.400 -0.097 0.000 0.781 258 E CB 1.488 31.166 29.700 -0.036 0.000 1.261 258 E HN 0.573 nan 8.360 nan 0.000 0.436 259 D N 0.886 121.231 120.400 -0.092 0.000 2.206 259 D HA -0.059 4.581 4.640 -0.000 0.000 0.272 259 D C 1.194 177.461 176.300 -0.055 0.000 1.196 259 D CA 0.266 54.216 54.000 -0.083 0.000 1.012 259 D CB -0.055 40.714 40.800 -0.053 0.000 1.139 259 D HN 0.417 nan 8.370 nan 0.000 0.522 260 S N -1.361 114.315 115.700 -0.039 0.000 2.377 260 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 260 S C 1.888 176.475 174.600 -0.022 0.000 1.030 260 S CA 0.787 58.969 58.200 -0.029 0.000 0.970 260 S CB -0.812 62.374 63.200 -0.023 0.000 0.830 260 S HN 0.365 nan 8.310 nan 0.000 0.473 261 S N 0.928 116.618 115.700 -0.017 0.000 2.522 261 S HA 0.390 4.860 4.470 -0.000 0.000 0.227 261 S C 1.201 175.794 174.600 -0.011 0.000 0.986 261 S CA 0.517 58.710 58.200 -0.011 0.000 0.929 261 S CB -0.291 62.905 63.200 -0.007 0.000 0.769 261 S HN 1.242 nan 8.310 nan 0.000 0.529 262 G N 2.340 111.131 108.800 -0.014 0.000 2.467 262 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.242 262 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.242 262 G C -0.651 174.248 174.900 -0.003 0.000 1.127 262 G CA -0.698 44.396 45.100 -0.010 0.000 0.924 262 G HN 0.365 nan 8.290 nan 0.000 0.499 263 N N -0.402 118.296 118.700 -0.003 0.000 2.314 263 N HA 0.539 5.279 4.740 -0.000 0.000 0.304 263 N C 0.085 175.608 175.510 0.021 0.000 1.073 263 N CA -0.766 52.291 53.050 0.011 0.000 0.822 263 N CB 2.143 40.639 38.487 0.016 0.000 1.280 263 N HN 0.306 nan 8.380 nan 0.000 0.489 264 L N 1.818 123.071 121.223 0.049 0.000 2.514 264 L HA 0.061 4.401 4.340 -0.000 0.000 0.280 264 L C 0.507 177.461 176.870 0.139 0.000 1.223 264 L CA 0.929 55.829 54.840 0.099 0.000 0.864 264 L CB 0.085 42.217 42.059 0.121 0.000 1.118 264 L HN 0.621 nan 8.230 nan 0.000 0.494 265 L N 3.604 124.902 121.223 0.124 0.000 3.316 265 L HA 0.486 4.826 4.340 -0.000 0.000 0.300 265 L C 0.550 177.456 176.870 0.060 0.000 1.128 265 L CA 0.148 55.035 54.840 0.078 0.000 1.111 265 L CB 0.429 42.394 42.059 -0.156 0.000 1.687 265 L HN 0.754 nan 8.230 nan 0.000 0.594 266 G N 0.688 109.563 108.800 0.125 0.000 2.655 266 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 266 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 266 G C -1.861 173.335 174.900 0.494 0.000 1.485 266 G CA -0.466 44.824 45.100 0.317 0.000 0.869 266 G HN -0.037 nan 8.290 nan 0.000 0.540 267 R N 1.194 121.959 120.500 0.442 0.000 2.603 267 R HA 0.344 4.684 4.340 -0.000 0.000 0.280 267 R C -1.658 174.738 176.300 0.161 0.000 1.185 267 R CA -0.678 55.611 56.100 0.313 0.000 1.039 267 R CB 1.068 31.534 30.300 0.276 0.000 1.247 267 R HN 0.570 nan 8.270 nan 0.000 0.413 268 N N 0.698 119.453 118.700 0.092 0.000 2.469 268 N HA 0.521 5.261 4.740 -0.000 0.000 0.286 268 N C -1.549 174.064 175.510 0.172 0.000 1.275 268 N CA -0.564 52.526 53.050 0.066 0.000 0.790 268 N CB 2.315 40.756 38.487 -0.076 0.000 1.446 268 N HN 0.653 nan 8.380 nan 0.000 0.501 269 S N -0.295 115.539 115.700 0.223 0.000 2.566 269 S HA 0.691 5.161 4.470 -0.000 0.000 0.273 269 S C -1.277 173.532 174.600 0.347 0.000 1.157 269 S CA -0.944 57.406 58.200 0.249 0.000 0.938 269 S CB 0.515 63.781 63.200 0.110 0.000 1.087 269 S HN 0.423 nan 8.310 nan 0.000 0.474 270 F N -0.405 119.621 119.950 0.126 0.000 2.551 270 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 270 F C -0.223 175.594 175.800 0.029 0.000 1.089 270 F CA -1.317 56.749 58.000 0.111 0.000 0.915 270 F CB 1.023 40.128 39.000 0.175 0.000 1.186 270 F HN 0.769 nan 8.300 nan 0.000 0.456 271 E N 2.072 122.239 120.200 -0.054 0.000 2.373 271 E HA 0.489 4.838 4.350 -0.000 0.000 0.267 271 E C -1.315 175.126 176.600 -0.265 0.000 1.032 271 E CA -0.435 55.852 56.400 -0.188 0.000 0.889 271 E CB 1.111 30.728 29.700 -0.138 0.000 0.984 271 E HN 0.638 nan 8.360 nan 0.000 0.425 272 V N 5.146 124.849 119.914 -0.351 0.000 2.555 272 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 272 V C -0.154 175.696 176.094 -0.407 0.000 1.038 272 V CA -0.801 61.249 62.300 -0.418 0.000 0.887 272 V CB 1.688 33.152 31.823 -0.600 0.000 0.991 272 V HN 0.667 nan 8.190 nan 0.000 0.434 273 R N 2.947 123.175 120.500 -0.453 0.000 2.502 273 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 273 R C -1.864 174.297 176.300 -0.231 0.000 1.018 273 R CA -0.397 55.489 56.100 -0.357 0.000 0.899 273 R CB 2.008 32.006 30.300 -0.505 0.000 1.181 273 R HN 0.586 nan 8.270 nan 0.000 0.444 274 V N 5.219 125.045 119.914 -0.146 0.000 2.368 274 V HA 0.316 4.436 4.120 -0.000 0.000 0.266 274 V C 0.709 176.814 176.094 0.018 0.000 1.045 274 V CA -0.553 61.715 62.300 -0.052 0.000 0.899 274 V CB -0.044 31.771 31.823 -0.013 0.000 1.006 274 V HN 0.917 nan 8.190 nan 0.000 0.470 275 C N 2.719 122.052 119.300 0.055 0.000 3.301 275 C HA 0.970 5.430 4.460 -0.000 0.000 0.367 275 C C 1.333 176.370 174.990 0.079 0.000 1.980 275 C CA 0.051 59.114 59.018 0.076 0.000 1.349 275 C CB 1.432 29.235 27.740 0.106 0.000 2.412 275 C HN 0.767 nan 8.230 nan 0.000 0.451 276 A N -1.305 121.558 122.820 0.071 0.000 2.140 276 A HA 0.399 4.719 4.320 -0.000 0.000 0.209 276 A C 0.695 178.313 177.584 0.056 0.000 1.181 276 A CA 0.530 52.604 52.037 0.062 0.000 0.824 276 A CB -0.334 18.697 19.000 0.051 0.000 0.879 276 A HN 0.959 nan 8.150 nan 0.000 0.480 277 C N 0.140 119.475 119.300 0.058 0.000 3.002 277 C HA 0.383 4.843 4.460 -0.000 0.000 0.248 277 C C -1.823 173.192 174.990 0.042 0.000 1.153 277 C CA -0.880 58.162 59.018 0.040 0.000 1.502 277 C CB 0.485 28.237 27.740 0.021 0.000 1.805 277 C HN 0.322 nan 8.230 nan 0.000 0.450 278 P HA -0.132 nan 4.420 nan 0.000 0.216 278 P C 1.708 178.960 177.300 -0.080 0.000 1.150 278 P CA 1.947 65.099 63.100 0.087 0.000 0.843 278 P CB 0.265 32.040 31.700 0.126 0.000 0.787 279 G N -0.056 108.706 108.800 -0.062 0.000 2.464 279 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.214 279 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.214 279 G C 1.692 176.499 174.900 -0.154 0.000 1.218 279 G CA 0.829 45.864 45.100 -0.108 0.000 0.794 279 G HN 0.195 nan 8.290 nan 0.000 0.542 280 R N 0.549 120.993 120.500 -0.094 0.000 2.117 280 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 280 R C 1.951 178.177 176.300 -0.124 0.000 1.143 280 R CA 2.151 58.200 56.100 -0.084 0.000 0.968 280 R CB -0.455 29.822 30.300 -0.039 0.000 0.863 280 R HN 0.349 nan 8.270 nan 0.000 0.444 281 D N -1.030 119.283 120.400 -0.145 0.000 2.277 281 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 281 D C 1.930 177.918 176.300 -0.520 0.000 0.962 281 D CA 0.620 54.532 54.000 -0.147 0.000 0.865 281 D CB 0.130 40.994 40.800 0.108 0.000 0.939 281 D HN 0.209 nan 8.370 nan 0.000 0.510 282 R N 0.381 120.371 120.500 -0.850 0.000 2.066 282 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 282 R C 2.189 178.213 176.300 -0.460 0.000 1.122 282 R CA 0.429 55.866 56.100 -1.104 0.000 0.974 282 R CB 0.106 29.835 30.300 -0.952 0.000 0.871 282 R HN -0.011 nan 8.270 nan 0.000 0.435 283 R N 0.338 120.659 120.500 -0.299 0.000 2.083 283 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 283 R C 2.201 178.424 176.300 -0.129 0.000 1.137 283 R CA 2.479 58.477 56.100 -0.170 0.000 0.951 283 R CB -0.423 29.804 30.300 -0.122 0.000 0.851 283 R HN 0.431 nan 8.270 nan 0.000 0.434 284 T N -1.725 112.756 114.554 -0.121 0.000 2.737 284 T HA -0.084 4.265 4.350 -0.000 0.000 0.265 284 T C 1.664 176.332 174.700 -0.053 0.000 1.038 284 T CA 1.295 63.352 62.100 -0.071 0.000 1.144 284 T CB -0.327 68.510 68.868 -0.051 0.000 0.866 284 T HN 0.370 nan 8.240 nan 0.000 0.434 285 E N 1.116 121.281 120.200 -0.059 0.000 2.204 285 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 285 E C 2.341 178.938 176.600 -0.006 0.000 0.990 285 E CA 1.193 57.597 56.400 0.007 0.000 0.821 285 E CB -0.068 29.703 29.700 0.117 0.000 0.750 285 E HN 0.717 nan 8.360 nan 0.000 0.477 286 E N 0.426 120.595 120.200 -0.052 0.000 2.170 286 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 286 E C 1.840 178.418 176.600 -0.036 0.000 0.981 286 E CA 0.269 56.642 56.400 -0.045 0.000 0.830 286 E CB 0.064 29.720 29.700 -0.073 0.000 0.775 286 E HN 0.212 nan 8.360 nan 0.000 0.470 287 E N 1.047 121.222 120.200 -0.042 0.000 2.265 287 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 287 E C 0.964 177.552 176.600 -0.021 0.000 0.996 287 E CA 0.553 56.933 56.400 -0.032 0.000 0.832 287 E CB 0.151 29.830 29.700 -0.035 0.000 0.756 287 E HN 0.118 nan 8.360 nan 0.000 0.491 288 N N 0.692 119.382 118.700 -0.015 0.000 2.362 288 N HA 0.076 4.816 4.740 -0.000 0.000 0.204 288 N C 0.014 175.520 175.510 -0.006 0.000 1.166 288 N CA 0.238 53.283 53.050 -0.008 0.000 0.831 288 N CB -0.036 38.451 38.487 -0.001 0.000 1.008 288 N HN 0.098 nan 8.380 nan 0.000 0.472 289 L N 0.000 121.217 121.223 -0.010 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 -0.009 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