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_V 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 0.000 174.530 174.600 -0.117 0.000 1.055 91 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 91 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 92 P HA 0.604 nan 4.420 nan 0.000 0.277 92 P C -0.066 177.114 177.300 -0.201 0.000 1.240 92 P CA -0.683 62.263 63.100 -0.257 0.000 0.798 92 P CB 0.911 32.315 31.700 -0.493 0.000 0.979 93 L N 0.733 121.898 121.223 -0.097 0.000 2.488 93 L HA 0.431 4.771 4.340 -0.000 0.000 0.249 93 L C 1.013 177.950 176.870 0.112 0.000 1.151 93 L CA -0.697 54.147 54.840 0.007 0.000 0.806 93 L CB 0.544 42.620 42.059 0.029 0.000 1.261 93 L HN 0.584 nan 8.230 nan 0.000 0.484 94 S N -2.151 113.646 115.700 0.162 0.000 2.566 94 S HA 0.318 4.788 4.470 -0.000 0.000 0.298 94 S C 0.371 175.050 174.600 0.132 0.000 1.083 94 S CA -0.193 58.149 58.200 0.238 0.000 0.978 94 S CB 1.772 65.091 63.200 0.200 0.000 1.073 94 S HN 0.636 nan 8.310 nan 0.000 0.491 95 S N 1.254 117.021 115.700 0.111 0.000 2.425 95 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 95 S C 1.050 175.673 174.600 0.038 0.000 1.024 95 S CA 0.384 58.621 58.200 0.062 0.000 0.951 95 S CB -0.849 62.380 63.200 0.048 0.000 0.796 95 S HN 1.112 nan 8.310 nan 0.000 0.498 96 S N 0.702 116.420 115.700 0.030 0.000 2.632 96 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 96 S C -0.497 174.119 174.600 0.026 0.000 1.260 96 S CA -0.752 57.459 58.200 0.017 0.000 1.010 96 S CB 1.414 64.615 63.200 0.001 0.000 0.965 96 S HN 0.244 nan 8.310 nan 0.000 0.534 97 V N 2.909 122.835 119.914 0.021 0.000 2.516 97 V HA 0.346 4.465 4.120 -0.000 0.000 0.271 97 V C -2.229 173.877 176.094 0.020 0.000 0.992 97 V CA -1.344 60.971 62.300 0.024 0.000 0.857 97 V CB 0.799 32.638 31.823 0.026 0.000 1.047 97 V HN 0.973 nan 8.190 nan 0.000 0.455 98 P HA 0.088 nan 4.420 nan 0.000 0.262 98 P C 0.235 177.551 177.300 0.027 0.000 1.182 98 P CA 0.385 63.498 63.100 0.021 0.000 0.761 98 P CB 0.746 32.459 31.700 0.022 0.000 0.795 99 S N 1.918 117.635 115.700 0.028 0.000 2.592 99 S HA 0.144 4.614 4.470 -0.000 0.000 0.271 99 S C 0.739 175.371 174.600 0.053 0.000 1.326 99 S CA -0.581 57.640 58.200 0.034 0.000 1.024 99 S CB 0.988 64.202 63.200 0.024 0.000 0.921 99 S HN 0.651 nan 8.310 nan 0.000 0.527 100 Q N -0.425 119.412 119.800 0.061 0.000 2.155 100 Q HA 0.260 4.600 4.340 -0.000 0.000 0.220 100 Q C -0.735 175.324 176.000 0.098 0.000 0.819 100 Q CA -0.817 55.035 55.803 0.081 0.000 1.032 100 Q CB 0.145 28.925 28.738 0.069 0.000 1.151 100 Q HN 0.358 nan 8.270 nan 0.000 0.487 101 K N 2.115 122.570 120.400 0.092 0.000 2.416 101 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 101 K C -0.236 176.457 176.600 0.155 0.000 1.037 101 K CA 0.124 56.474 56.287 0.104 0.000 0.995 101 K CB 0.633 33.181 32.500 0.080 0.000 0.938 101 K HN 0.050 nan 8.250 nan 0.000 0.475 102 T N 3.680 118.327 114.554 0.156 0.000 2.784 102 T HA -0.022 4.328 4.350 -0.000 0.000 0.291 102 T C -0.357 174.490 174.700 0.244 0.000 0.942 102 T CA 0.253 62.461 62.100 0.180 0.000 1.161 102 T CB -0.314 68.632 68.868 0.130 0.000 0.885 102 T HN 0.337 nan 8.240 nan 0.000 0.534 103 Y N 3.244 123.618 120.300 0.124 0.000 2.526 103 Y HA 0.268 4.818 4.550 -0.000 0.000 0.328 103 Y C 1.078 177.080 175.900 0.170 0.000 0.995 103 Y CA -0.973 57.200 58.100 0.121 0.000 1.304 103 Y CB 0.656 39.181 38.460 0.109 0.000 1.096 103 Y HN 0.638 nan 8.280 nan 0.000 0.499 104 Q N 3.905 123.605 119.800 -0.167 0.000 2.224 104 Q HA 0.110 4.450 4.340 -0.000 0.000 0.203 104 Q C 1.283 177.089 176.000 -0.323 0.000 0.970 104 Q CA 1.019 56.747 55.803 -0.125 0.000 0.865 104 Q CB 0.061 28.755 28.738 -0.073 0.000 0.922 104 Q HN 1.057 nan 8.270 nan 0.000 0.445 105 G N 0.238 108.464 108.800 -0.958 0.000 2.598 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 105 G C 0.340 175.022 174.900 -0.362 0.000 1.302 105 G CA -0.016 44.515 45.100 -0.948 0.000 0.903 105 G HN 0.269 nan 8.290 nan 0.000 0.575 106 S N -0.479 115.065 115.700 -0.260 0.000 2.558 106 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 106 S C 1.232 175.581 174.600 -0.420 0.000 0.975 106 S CA 1.304 59.314 58.200 -0.316 0.000 0.912 106 S CB -0.002 62.969 63.200 -0.381 0.000 0.776 106 S HN 0.478 nan 8.310 nan 0.000 0.526 107 Y N 1.038 121.293 120.300 -0.074 0.000 2.467 107 Y HA 0.362 4.912 4.550 -0.000 0.000 0.250 107 Y C 1.498 177.397 175.900 -0.001 0.000 1.155 107 Y CA -0.592 57.481 58.100 -0.045 0.000 1.249 107 Y CB -0.102 38.306 38.460 -0.086 0.000 1.146 107 Y HN 0.238 nan 8.280 nan 0.000 0.524 108 G N 1.397 110.247 108.800 0.083 0.000 2.359 108 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.298 108 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.298 108 G C -0.258 174.741 174.900 0.166 0.000 1.030 108 G CA -0.202 44.944 45.100 0.076 0.000 1.149 108 G HN 0.263 nan 8.290 nan 0.000 0.512 109 F N 1.790 121.738 119.950 -0.004 0.000 2.467 109 F HA 0.662 5.189 4.527 -0.000 0.000 0.362 109 F C 0.845 176.668 175.800 0.039 0.000 1.090 109 F CA -0.849 57.160 58.000 0.016 0.000 1.202 109 F CB 0.490 39.485 39.000 -0.008 0.000 1.113 109 F HN 0.400 nan 8.300 nan 0.000 0.541 110 R N 5.396 125.658 120.500 -0.396 0.000 2.836 110 R HA 0.675 5.015 4.340 -0.000 0.000 0.269 110 R C -1.630 174.392 176.300 -0.463 0.000 1.010 110 R CA -1.219 54.646 56.100 -0.393 0.000 0.930 110 R CB 2.120 32.342 30.300 -0.131 0.000 1.218 110 R HN 0.582 nan 8.270 nan 0.000 0.473 111 L N 0.390 121.398 121.223 -0.358 0.000 2.365 111 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 111 L C 0.105 176.703 176.870 -0.453 0.000 1.000 111 L CA -0.787 53.813 54.840 -0.400 0.000 0.819 111 L CB 2.266 44.036 42.059 -0.481 0.000 1.284 111 L HN 0.787 nan 8.230 nan 0.000 0.418 112 G N 1.524 110.056 108.800 -0.446 0.000 2.453 112 G HA2 0.769 4.729 3.960 -0.000 0.000 0.323 112 G HA3 0.769 4.729 3.960 -0.000 0.000 0.323 112 G C -1.581 172.747 174.900 -0.954 0.000 1.198 112 G CA -0.283 44.589 45.100 -0.381 0.000 0.959 112 G HN 0.281 nan 8.290 nan 0.000 0.482 113 F N 0.313 120.128 119.950 -0.225 0.000 2.562 113 F HA 0.375 4.902 4.527 -0.000 0.000 0.319 113 F C -0.167 175.477 175.800 -0.261 0.000 1.154 113 F CA -0.841 57.002 58.000 -0.261 0.000 0.931 113 F CB 2.047 40.768 39.000 -0.465 0.000 1.198 113 F HN 0.169 nan 8.300 nan 0.000 0.444 114 L N 4.427 125.641 121.223 -0.015 0.000 2.525 114 L HA 0.034 4.374 4.340 -0.000 0.000 0.278 114 L C 0.533 177.358 176.870 -0.075 0.000 1.218 114 L CA 0.333 55.116 54.840 -0.095 0.000 0.878 114 L CB -0.118 41.952 42.059 0.017 0.000 1.127 114 L HN 0.442 nan 8.230 nan 0.000 0.492 115 H N 3.047 122.206 119.070 0.148 0.000 3.014 115 H HA 0.152 4.708 4.556 -0.000 0.000 0.266 115 H C 0.578 175.961 175.328 0.091 0.000 1.455 115 H CA -0.135 55.988 56.048 0.125 0.000 1.402 115 H CB 0.140 29.959 29.762 0.096 0.000 1.626 115 H HN 0.550 nan 8.280 nan 0.000 0.520 116 S N 1.829 117.627 115.700 0.164 0.000 2.701 116 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 116 S C 1.407 176.060 174.600 0.087 0.000 0.954 116 S CA 0.189 58.456 58.200 0.111 0.000 0.936 116 S CB 0.062 63.319 63.200 0.095 0.000 0.777 116 S HN 1.012 nan 8.310 nan 0.000 0.518 117 G N 2.036 110.894 108.800 0.096 0.000 2.894 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.247 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.247 117 G C 0.076 174.985 174.900 0.015 0.000 1.442 117 G CA -0.122 45.007 45.100 0.048 0.000 0.897 117 G HN 0.738 nan 8.290 nan 0.000 0.550 118 T N -2.121 112.425 114.554 -0.013 0.000 3.278 118 T HA 0.787 5.137 4.350 -0.000 0.000 0.246 118 T C 0.628 175.310 174.700 -0.030 0.000 1.281 118 T CA 0.954 63.028 62.100 -0.043 0.000 1.281 118 T CB 0.507 69.328 68.868 -0.078 0.000 1.064 118 T HN 2.049 nan 8.240 nan 0.000 0.628 119 A N 1.759 124.573 122.820 -0.010 0.000 2.274 119 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 119 A C 1.218 178.800 177.584 -0.003 0.000 1.191 119 A CA -0.738 51.297 52.037 -0.004 0.000 0.889 119 A CB 0.690 19.694 19.000 0.007 0.000 1.294 119 A HN 0.381 nan 8.150 nan 0.000 0.506 120 K N 0.108 120.509 120.400 0.002 0.000 2.137 120 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 120 K C 1.627 178.235 176.600 0.014 0.000 1.052 120 K CA 1.592 57.883 56.287 0.005 0.000 0.961 120 K CB -0.081 32.422 32.500 0.005 0.000 0.741 120 K HN 0.653 nan 8.250 nan 0.000 0.452 121 S N 0.177 115.887 115.700 0.016 0.000 2.763 121 S HA 0.139 4.609 4.470 -0.000 0.000 0.237 121 S C 0.247 174.864 174.600 0.028 0.000 0.966 121 S CA -0.701 57.511 58.200 0.022 0.000 1.017 121 S CB -0.612 62.600 63.200 0.020 0.000 0.780 121 S HN -0.147 nan 8.310 nan 0.000 0.476 122 V N 2.459 122.390 119.914 0.029 0.000 2.585 122 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 122 V C 1.383 177.507 176.094 0.050 0.000 1.035 122 V CA 0.366 62.689 62.300 0.038 0.000 1.084 122 V CB 0.722 32.565 31.823 0.033 0.000 0.953 122 V HN 0.584 nan 8.190 nan 0.000 0.483 123 T N 2.547 117.135 114.554 0.056 0.000 2.953 123 T HA 0.059 4.409 4.350 -0.000 0.000 0.247 123 T C 0.335 175.085 174.700 0.083 0.000 1.029 123 T CA 0.546 62.682 62.100 0.061 0.000 1.144 123 T CB 0.259 69.156 68.868 0.049 0.000 0.870 123 T HN 0.672 nan 8.240 nan 0.000 0.446 124 C N 1.714 121.070 119.300 0.094 0.000 2.701 124 C HA 0.732 5.192 4.460 -0.000 0.000 0.336 124 C C -0.737 174.339 174.990 0.143 0.000 1.123 124 C CA -0.406 58.689 59.018 0.128 0.000 1.326 124 C CB 0.869 28.690 27.740 0.136 0.000 1.833 124 C HN 0.386 nan 8.230 nan 0.000 0.473 125 T N 3.847 118.509 114.554 0.179 0.000 2.916 125 T HA 0.623 4.972 4.350 -0.000 0.000 0.305 125 T C -1.889 172.970 174.700 0.265 0.000 1.119 125 T CA -0.202 62.008 62.100 0.183 0.000 1.008 125 T CB 1.421 70.343 68.868 0.090 0.000 1.129 125 T HN 0.754 nan 8.240 nan 0.000 0.480 126 Y N 2.502 122.859 120.300 0.095 0.000 2.429 126 Y HA 0.677 5.227 4.550 -0.000 0.000 0.342 126 Y C -0.211 175.731 175.900 0.071 0.000 1.004 126 Y CA -0.894 57.226 58.100 0.033 0.000 1.075 126 Y CB 2.097 40.491 38.460 -0.110 0.000 1.214 126 Y HN 0.540 nan 8.280 nan 0.000 0.455 127 S N 7.698 122.955 115.700 -0.738 0.000 2.505 127 S HA 0.377 4.847 4.470 -0.000 0.000 0.280 127 S C -2.205 171.888 174.600 -0.844 0.000 1.197 127 S CA -1.697 56.178 58.200 -0.542 0.000 1.138 127 S CB 0.653 63.736 63.200 -0.194 0.000 1.010 127 S HN 0.631 nan 8.310 nan 0.000 0.480 128 P HA -0.115 nan 4.420 nan 0.000 0.216 128 P C 1.369 178.607 177.300 -0.103 0.000 1.150 128 P CA 1.409 64.394 63.100 -0.192 0.000 0.843 128 P CB 0.129 31.887 31.700 0.097 0.000 0.787 129 A N -1.780 120.976 122.820 -0.108 0.000 2.015 129 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 129 A C 1.748 179.306 177.584 -0.044 0.000 1.163 129 A CA 1.499 53.504 52.037 -0.052 0.000 0.646 129 A CB -1.080 17.890 19.000 -0.050 0.000 0.806 129 A HN 0.131 nan 8.150 nan 0.000 0.448 130 L N -1.309 119.863 121.223 -0.084 0.000 2.701 130 L HA 0.260 4.600 4.340 -0.000 0.000 0.238 130 L C 0.804 177.657 176.870 -0.028 0.000 1.106 130 L CA 0.580 55.402 54.840 -0.031 0.000 0.898 130 L CB -0.611 41.461 42.059 0.022 0.000 1.188 130 L HN 0.633 nan 8.230 nan 0.000 0.508 131 N N 1.006 119.640 118.700 -0.109 0.000 2.727 131 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 131 N C -0.033 175.553 175.510 0.125 0.000 1.040 131 N CA 0.369 53.474 53.050 0.092 0.000 0.712 131 N CB -0.398 38.210 38.487 0.202 0.000 0.912 131 N HN 0.340 nan 8.380 nan 0.000 0.545 132 K N 1.286 121.642 120.400 -0.073 0.000 2.468 132 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 132 K C -0.882 175.780 176.600 0.102 0.000 0.932 132 K CA -0.734 55.558 56.287 0.007 0.000 0.794 132 K CB 1.361 33.804 32.500 -0.094 0.000 1.241 132 K HN 0.255 nan 8.250 nan 0.000 0.428 133 M N 5.498 125.169 119.600 0.118 0.000 2.047 133 M HA 0.352 4.832 4.480 -0.000 0.000 0.342 133 M C -1.630 174.661 176.300 -0.015 0.000 1.058 133 M CA -0.679 54.742 55.300 0.201 0.000 0.991 133 M CB 0.306 33.094 32.600 0.313 0.000 1.474 133 M HN 0.457 nan 8.290 nan 0.000 0.419 134 F N 5.412 125.360 119.950 -0.003 0.000 2.421 134 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 134 F C 0.616 176.408 175.800 -0.012 0.000 1.115 134 F CA -0.603 57.381 58.000 -0.027 0.000 1.160 134 F CB 0.342 39.330 39.000 -0.021 0.000 1.123 134 F HN 0.689 nan 8.300 nan 0.000 0.508 135 C N 1.931 121.270 119.300 0.064 0.000 3.285 135 C HA 0.738 5.198 4.460 -0.000 0.000 0.320 135 C C -0.545 174.475 174.990 0.049 0.000 1.411 135 C CA -0.922 58.135 59.018 0.064 0.000 1.429 135 C CB 1.443 29.204 27.740 0.036 0.000 1.812 135 C HN 0.799 nan 8.230 nan 0.000 0.454 136 Q N 0.169 120.011 119.800 0.070 0.000 2.166 136 Q HA 0.561 4.900 4.340 -0.000 0.000 0.226 136 Q C -0.851 175.200 176.000 0.085 0.000 0.989 136 Q CA -0.777 55.068 55.803 0.070 0.000 0.966 136 Q CB 1.084 29.863 28.738 0.068 0.000 1.173 136 Q HN 0.672 nan 8.270 nan 0.000 0.509 137 L N 1.086 122.358 121.223 0.081 0.000 2.410 137 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 137 L C -0.074 176.842 176.870 0.075 0.000 1.152 137 L CA 1.083 55.974 54.840 0.084 0.000 0.855 137 L CB 0.239 42.335 42.059 0.062 0.000 1.129 137 L HN 0.825 nan 8.230 nan 0.000 0.463 138 A N 3.038 125.915 122.820 0.094 0.000 2.640 138 A HA -0.193 4.127 4.320 -0.000 0.000 0.300 138 A C 0.363 177.998 177.584 0.086 0.000 1.499 138 A CA 1.055 53.140 52.037 0.080 0.000 0.759 138 A CB -1.884 17.130 19.000 0.024 0.000 1.048 138 A HN 0.552 nan 8.150 nan 0.000 0.450 139 K N -0.120 120.352 120.400 0.119 0.000 2.221 139 K HA 0.546 4.866 4.320 -0.000 0.000 0.243 139 K C 0.161 176.827 176.600 0.110 0.000 0.968 139 K CA -0.443 55.901 56.287 0.095 0.000 0.846 139 K CB 1.214 33.766 32.500 0.087 0.000 1.141 139 K HN 0.303 nan 8.250 nan 0.000 0.434 140 T N 1.425 116.006 114.554 0.045 0.000 2.765 140 T HA 0.053 4.403 4.350 -0.000 0.000 0.284 140 T C 0.029 174.753 174.700 0.039 0.000 0.946 140 T CA 0.121 62.206 62.100 -0.024 0.000 1.185 140 T CB -0.643 68.121 68.868 -0.173 0.000 0.887 140 T HN 0.380 nan 8.240 nan 0.000 0.532 141 C N 8.033 127.421 119.300 0.145 0.000 2.439 141 C HA 0.322 4.782 4.460 -0.000 0.000 0.298 141 C C -1.855 173.294 174.990 0.266 0.000 1.094 141 C CA -1.952 57.222 59.018 0.261 0.000 1.609 141 C CB -0.408 27.613 27.740 0.469 0.000 1.723 141 C HN 0.645 nan 8.230 nan 0.000 0.423 142 P HA 0.196 nan 4.420 nan 0.000 0.271 142 P C -0.718 176.661 177.300 0.132 0.000 1.220 142 P CA 0.557 63.736 63.100 0.132 0.000 0.768 142 P CB 1.268 33.015 31.700 0.078 0.000 0.848 143 V N 4.795 124.743 119.914 0.057 0.000 2.409 143 V HA 0.207 4.327 4.120 -0.000 0.000 0.290 143 V C 0.396 176.380 176.094 -0.184 0.000 1.017 143 V CA -0.576 61.671 62.300 -0.088 0.000 0.841 143 V CB 1.317 33.233 31.823 0.154 0.000 1.003 143 V HN 0.487 nan 8.190 nan 0.000 0.426 144 Q N 3.956 123.576 119.800 -0.300 0.000 2.293 144 Q HA 0.561 4.901 4.340 -0.000 0.000 0.251 144 Q C -1.252 174.592 176.000 -0.260 0.000 0.930 144 Q CA -0.683 54.947 55.803 -0.287 0.000 0.893 144 Q CB 1.695 30.279 28.738 -0.256 0.000 1.215 144 Q HN 0.465 nan 8.270 nan 0.000 0.425 145 L N 2.623 123.695 121.223 -0.251 0.000 2.277 145 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 145 L C -1.269 175.505 176.870 -0.160 0.000 1.028 145 L CA 0.019 54.853 54.840 -0.010 0.000 0.835 145 L CB 0.304 42.510 42.059 0.246 0.000 1.215 145 L HN 0.525 nan 8.230 nan 0.000 0.425 146 W N 4.313 125.603 121.300 -0.016 0.000 2.314 146 W HA 0.655 5.315 4.660 -0.000 0.000 0.310 146 W C -0.217 176.348 176.519 0.077 0.000 1.075 146 W CA -0.670 56.674 57.345 -0.002 0.000 1.253 146 W CB 1.464 30.875 29.460 -0.082 0.000 1.238 146 W HN 0.187 nan 8.180 nan 0.000 0.440 147 V N 5.192 125.262 119.914 0.261 0.000 2.588 147 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 147 V C 0.359 176.564 176.094 0.185 0.000 1.042 147 V CA -0.436 61.996 62.300 0.220 0.000 0.877 147 V CB 1.839 33.746 31.823 0.140 0.000 0.996 147 V HN 0.603 nan 8.190 nan 0.000 0.425 148 D N 3.080 123.580 120.400 0.168 0.000 2.123 148 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 148 D C 0.787 177.161 176.300 0.123 0.000 0.976 148 D CA 1.583 55.662 54.000 0.131 0.000 0.831 148 D CB 0.241 41.099 40.800 0.097 0.000 0.974 148 D HN 0.681 nan 8.370 nan 0.000 0.469 149 S N 0.741 116.535 115.700 0.156 0.000 2.669 149 S HA 0.286 4.756 4.470 -0.000 0.000 0.315 149 S C 0.028 174.745 174.600 0.194 0.000 1.106 149 S CA -0.893 57.410 58.200 0.172 0.000 1.107 149 S CB 1.102 64.409 63.200 0.178 0.000 0.990 149 S HN 0.085 nan 8.310 nan 0.000 0.471 150 T N 2.302 116.928 114.554 0.120 0.000 2.704 150 T HA 0.184 4.534 4.350 -0.000 0.000 0.271 150 T C -2.231 172.455 174.700 -0.023 0.000 1.000 150 T CA -0.598 61.551 62.100 0.082 0.000 1.216 150 T CB -0.993 67.936 68.868 0.102 0.000 0.961 150 T HN 0.423 nan 8.240 nan 0.000 0.515 151 P HA 0.187 nan 4.420 nan 0.000 0.270 151 P C -1.851 175.296 177.300 -0.256 0.000 1.227 151 P CA -1.217 61.432 63.100 -0.751 0.000 0.788 151 P CB -0.275 30.678 31.700 -1.244 0.000 0.926 152 P HA 0.157 nan 4.420 nan 0.000 0.273 152 P C -2.431 174.848 177.300 -0.036 0.000 1.250 152 P CA -1.124 61.946 63.100 -0.050 0.000 0.793 152 P CB -0.859 30.837 31.700 -0.008 0.000 1.011 153 P HA 0.102 nan 4.420 nan 0.000 0.274 153 P C 0.764 178.056 177.300 -0.013 0.000 1.231 153 P CA 0.523 63.621 63.100 -0.002 0.000 0.790 153 P CB 0.311 32.005 31.700 -0.009 0.000 0.951 154 G N 0.737 109.530 108.800 -0.011 0.000 2.217 154 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.246 154 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.246 154 G C 0.348 175.234 174.900 -0.024 0.000 0.990 154 G CA 0.189 45.277 45.100 -0.020 0.000 0.627 154 G HN 0.695 nan 8.290 nan 0.000 0.522 155 T N 1.579 116.117 114.554 -0.026 0.000 2.930 155 T HA 0.569 4.918 4.350 -0.000 0.000 0.306 155 T C 0.704 175.398 174.700 -0.011 0.000 1.045 155 T CA 0.416 62.477 62.100 -0.064 0.000 1.134 155 T CB 0.961 69.717 68.868 -0.187 0.000 0.961 155 T HN 0.546 nan 8.240 nan 0.000 0.545 156 R N 0.892 121.364 120.500 -0.047 0.000 2.939 156 R HA 0.726 5.066 4.340 -0.000 0.000 0.254 156 R C -1.225 175.049 176.300 -0.044 0.000 1.123 156 R CA -0.855 55.231 56.100 -0.024 0.000 1.020 156 R CB 1.412 31.691 30.300 -0.036 0.000 1.206 156 R HN 0.361 nan 8.270 nan 0.000 0.491 157 V N 1.590 121.499 119.914 -0.007 0.000 2.305 157 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 157 V C -0.219 175.909 176.094 0.057 0.000 1.020 157 V CA -0.691 61.621 62.300 0.020 0.000 0.811 157 V CB 0.876 32.748 31.823 0.081 0.000 1.031 157 V HN 0.523 nan 8.190 nan 0.000 0.439 158 R N 3.362 123.888 120.500 0.043 0.000 2.390 158 R HA 0.709 5.049 4.340 -0.000 0.000 0.291 158 R C -0.181 176.178 176.300 0.100 0.000 1.070 158 R CA -0.074 56.057 56.100 0.053 0.000 1.014 158 R CB 1.113 31.431 30.300 0.030 0.000 1.007 158 R HN 0.753 nan 8.270 nan 0.000 0.466 159 A N 5.823 128.690 122.820 0.078 0.000 2.330 159 A HA 0.528 4.848 4.320 -0.000 0.000 0.313 159 A C -0.957 176.635 177.584 0.012 0.000 1.124 159 A CA -0.750 51.306 52.037 0.032 0.000 0.774 159 A CB 1.274 20.243 19.000 -0.051 0.000 1.198 159 A HN 0.812 nan 8.150 nan 0.000 0.465 160 M N 2.799 122.403 119.600 0.006 0.000 2.433 160 M HA 0.708 5.188 4.480 -0.000 0.000 0.290 160 M C -1.179 175.102 176.300 -0.030 0.000 1.173 160 M CA -0.509 54.800 55.300 0.015 0.000 0.905 160 M CB 2.083 34.705 32.600 0.037 0.000 1.692 160 M HN 0.888 nan 8.290 nan 0.000 0.462 161 A N 4.953 127.744 122.820 -0.048 0.000 2.337 161 A HA 0.893 5.213 4.320 -0.000 0.000 0.329 161 A C -0.992 176.494 177.584 -0.164 0.000 1.146 161 A CA -0.734 51.240 52.037 -0.105 0.000 0.800 161 A CB 0.762 19.700 19.000 -0.103 0.000 1.220 161 A HN 0.953 nan 8.150 nan 0.000 0.472 162 I N -2.077 118.383 120.570 -0.183 0.000 2.994 162 I HA 0.640 4.810 4.170 -0.000 0.000 0.306 162 I C -1.647 174.347 176.117 -0.205 0.000 1.195 162 I CA -1.125 60.045 61.300 -0.217 0.000 1.001 162 I CB 1.679 39.632 38.000 -0.079 0.000 1.244 162 I HN 0.495 nan 8.210 nan 0.000 0.437 163 Y N 2.850 123.156 120.300 0.009 0.000 2.393 163 Y HA 0.259 4.809 4.550 -0.000 0.000 0.338 163 Y C 1.521 177.436 175.900 0.024 0.000 1.029 163 Y CA -0.353 57.756 58.100 0.015 0.000 1.239 163 Y CB 1.049 39.537 38.460 0.046 0.000 1.170 163 Y HN 0.674 nan 8.280 nan 0.000 0.515 164 K N 2.190 122.696 120.400 0.176 0.000 2.044 164 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 164 K C -0.033 176.632 176.600 0.108 0.000 1.049 164 K CA 1.326 57.674 56.287 0.102 0.000 0.927 164 K CB 0.072 32.611 32.500 0.064 0.000 0.713 164 K HN 0.741 nan 8.250 nan 0.000 0.443 165 Q N 0.676 120.559 119.800 0.139 0.000 2.337 165 Q HA -0.019 4.321 4.340 -0.000 0.000 0.270 165 Q C 1.243 177.298 176.000 0.091 0.000 1.002 165 Q CA 0.076 55.948 55.803 0.114 0.000 0.888 165 Q CB 1.422 30.261 28.738 0.168 0.000 1.222 165 Q HN 0.377 nan 8.270 nan 0.000 0.400 166 S N 2.110 117.829 115.700 0.033 0.000 2.368 166 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 166 S C 1.668 176.242 174.600 -0.043 0.000 1.030 166 S CA 1.362 59.567 58.200 0.008 0.000 0.999 166 S CB -0.188 63.009 63.200 -0.004 0.000 0.844 166 S HN 0.743 nan 8.310 nan 0.000 0.459 167 Q N 1.815 121.528 119.800 -0.144 0.000 2.135 167 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 167 Q C 0.862 176.650 176.000 -0.353 0.000 0.981 167 Q CA 1.948 57.569 55.803 -0.304 0.000 0.856 167 Q CB -0.944 27.500 28.738 -0.491 0.000 0.902 167 Q HN 0.893 nan 8.270 nan 0.000 0.425 168 H N -0.816 118.255 119.070 0.002 0.000 2.505 168 H HA 0.328 4.884 4.556 -0.000 0.000 0.289 168 H C 1.491 176.912 175.328 0.156 0.000 1.052 168 H CA -0.064 55.991 56.048 0.012 0.000 1.156 168 H CB 0.303 29.968 29.762 -0.161 0.000 1.507 168 H HN 0.131 nan 8.280 nan 0.000 0.548 169 M N 0.724 120.430 119.600 0.177 0.000 2.099 169 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 169 M C 2.067 178.446 176.300 0.131 0.000 1.067 169 M CA 1.814 57.210 55.300 0.161 0.000 1.124 169 M CB 0.113 32.766 32.600 0.087 0.000 1.353 169 M HN 0.411 nan 8.290 nan 0.000 0.410 170 T N -1.846 112.766 114.554 0.097 0.000 3.025 170 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 170 T C 0.680 175.440 174.700 0.101 0.000 1.126 170 T CA 0.462 62.611 62.100 0.080 0.000 1.105 170 T CB -0.558 68.344 68.868 0.056 0.000 0.884 170 T HN 0.484 nan 8.240 nan 0.000 0.522 171 E N 1.096 121.393 120.200 0.161 0.000 2.338 171 E HA 0.323 4.672 4.350 -0.000 0.000 0.272 171 E C -0.868 175.819 176.600 0.145 0.000 1.029 171 E CA -0.541 55.972 56.400 0.189 0.000 0.872 171 E CB 0.956 30.831 29.700 0.293 0.000 1.015 171 E HN 0.099 nan 8.360 nan 0.000 0.417 172 V N 5.316 125.257 119.914 0.045 0.000 2.455 172 V HA 0.041 4.161 4.120 -0.000 0.000 0.273 172 V C 0.133 176.131 176.094 -0.160 0.000 1.045 172 V CA -0.498 61.746 62.300 -0.093 0.000 0.976 172 V CB 1.099 32.830 31.823 -0.152 0.000 0.993 172 V HN 0.463 nan 8.190 nan 0.000 0.475 173 V N 7.866 127.571 119.914 -0.347 0.000 2.572 173 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 173 V C 0.503 176.457 176.094 -0.234 0.000 1.039 173 V CA -0.005 62.032 62.300 -0.438 0.000 1.055 173 V CB 0.328 31.765 31.823 -0.643 0.000 0.969 173 V HN 1.082 nan 8.190 nan 0.000 0.482 174 R N 3.673 124.118 120.500 -0.091 0.000 2.733 174 R HA 0.610 4.950 4.340 -0.000 0.000 0.272 174 R C -0.974 175.362 176.300 0.060 0.000 1.029 174 R CA -1.233 54.859 56.100 -0.012 0.000 0.888 174 R CB 1.594 31.866 30.300 -0.046 0.000 1.251 174 R HN 0.450 nan 8.270 nan 0.000 0.464 175 R N 0.330 120.883 120.500 0.087 0.000 2.694 175 R HA 0.172 4.512 4.340 -0.000 0.000 0.268 175 R C 0.480 176.838 176.300 0.096 0.000 1.061 175 R CA -0.082 56.088 56.100 0.116 0.000 1.133 175 R CB 0.279 30.655 30.300 0.126 0.000 1.020 175 R HN 0.772 nan 8.270 nan 0.000 0.475 176 C N 1.407 120.768 119.300 0.101 0.000 2.689 176 C HA 0.170 4.630 4.460 -0.000 0.000 0.409 176 C C -1.121 173.901 174.990 0.053 0.000 1.293 176 C CA -1.522 57.526 59.018 0.050 0.000 2.136 176 C CB 0.405 28.139 27.740 -0.010 0.000 2.719 176 C HN 0.636 nan 8.230 nan 0.000 0.644 177 P HA -0.202 nan 4.420 nan 0.000 0.218 177 P C 1.553 178.884 177.300 0.051 0.000 1.146 177 P CA 1.911 65.034 63.100 0.037 0.000 0.813 177 P CB -0.408 31.308 31.700 0.027 0.000 0.778 178 H N -1.266 117.781 119.070 -0.038 0.000 2.343 178 H HA -0.062 4.494 4.556 -0.000 0.000 0.303 178 H C 1.760 177.121 175.328 0.054 0.000 1.068 178 H CA 1.449 57.475 56.048 -0.036 0.000 1.359 178 H CB -0.423 29.266 29.762 -0.123 0.000 1.402 178 H HN 0.268 nan 8.280 nan 0.000 0.515 179 H N 0.238 119.254 119.070 -0.089 0.000 2.423 179 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 179 H C 2.162 177.425 175.328 -0.108 0.000 1.075 179 H CA 0.990 56.964 56.048 -0.125 0.000 1.342 179 H CB 0.291 30.081 29.762 0.046 0.000 1.395 179 H HN 0.644 nan 8.280 nan 0.000 0.530 180 E N 1.562 121.800 120.200 0.062 0.000 2.472 180 E HA -0.112 4.238 4.350 -0.000 0.000 0.200 180 E C 1.051 177.637 176.600 -0.023 0.000 1.046 180 E CA 0.544 56.955 56.400 0.018 0.000 0.871 180 E CB 0.107 29.821 29.700 0.024 0.000 0.806 180 E HN 0.368 nan 8.360 nan 0.000 0.533 181 R N 0.334 120.797 120.500 -0.061 0.000 2.694 181 R HA 0.282 4.622 4.340 -0.000 0.000 0.334 181 R C -0.579 175.662 176.300 -0.099 0.000 1.143 181 R CA -0.470 55.587 56.100 -0.072 0.000 1.073 181 R CB 0.301 30.558 30.300 -0.072 0.000 1.366 181 R HN 0.151 nan 8.270 nan 0.000 0.577 182 C N -0.711 118.535 119.300 -0.089 0.000 2.345 182 C HA 0.271 4.731 4.460 -0.000 0.000 0.370 182 C C 1.737 176.698 174.990 -0.049 0.000 1.209 182 C CA -0.542 58.428 59.018 -0.081 0.000 2.133 182 C CB 1.913 29.603 27.740 -0.084 0.000 2.293 182 C HN 0.406 nan 8.230 nan 0.000 0.544 183 S N 0.546 116.223 115.700 -0.037 0.000 2.631 183 S HA -0.044 4.426 4.470 -0.000 0.000 0.217 183 S C 0.668 175.252 174.600 -0.026 0.000 0.958 183 S CA 0.215 58.400 58.200 -0.025 0.000 0.920 183 S CB -0.583 62.608 63.200 -0.014 0.000 0.776 183 S HN 0.911 nan 8.310 nan 0.000 0.517 184 D N 1.128 121.506 120.400 -0.037 0.000 2.348 184 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 184 D C 0.288 176.566 176.300 -0.036 0.000 1.142 184 D CA 0.004 53.982 54.000 -0.036 0.000 0.904 184 D CB -0.305 40.463 40.800 -0.054 0.000 0.901 184 D HN 0.059 nan 8.370 nan 0.000 0.523 185 S N 0.911 116.589 115.700 -0.036 0.000 2.481 185 S HA -0.006 4.464 4.470 -0.000 0.000 0.282 185 S C 1.106 175.687 174.600 -0.031 0.000 1.243 185 S CA -0.477 57.697 58.200 -0.042 0.000 1.078 185 S CB 0.444 63.621 63.200 -0.039 0.000 0.916 185 S HN 0.376 nan 8.310 nan 0.000 0.495 186 D N 3.995 124.374 120.400 -0.034 0.000 2.289 186 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 186 D C 1.323 177.616 176.300 -0.011 0.000 0.966 186 D CA 1.021 55.013 54.000 -0.014 0.000 0.868 186 D CB -0.211 40.589 40.800 0.001 0.000 0.943 186 D HN 0.821 nan 8.370 nan 0.000 0.514 187 G N 0.646 109.431 108.800 -0.026 0.000 2.339 187 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 187 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 187 G C 1.116 176.007 174.900 -0.015 0.000 1.015 187 G CA 0.240 45.330 45.100 -0.017 0.000 0.635 187 G HN 0.352 nan 8.290 nan 0.000 0.499 188 L N 0.927 122.149 121.223 -0.002 0.000 2.316 188 L HA 0.608 4.948 4.340 -0.000 0.000 0.207 188 L C 1.802 178.619 176.870 -0.088 0.000 1.070 188 L CA 0.786 55.656 54.840 0.051 0.000 0.820 188 L CB -0.091 42.067 42.059 0.164 0.000 0.992 188 L HN 0.415 nan 8.230 nan 0.000 0.466 189 A N 1.098 123.722 122.820 -0.326 0.000 2.362 189 A HA 0.480 4.800 4.320 -0.000 0.000 0.276 189 A C -2.324 174.951 177.584 -0.516 0.000 1.153 189 A CA -1.163 50.290 52.037 -0.973 0.000 0.813 189 A CB -0.324 18.224 19.000 -0.754 0.000 1.081 189 A HN -0.061 nan 8.150 nan 0.000 0.507 190 P HA 0.121 nan 4.420 nan 0.000 0.269 190 P C -1.751 175.489 177.300 -0.099 0.000 1.209 190 P CA -1.096 61.914 63.100 -0.149 0.000 0.776 190 P CB 0.428 32.151 31.700 0.039 0.000 0.876 191 P HA -0.147 nan 4.420 nan 0.000 0.225 191 P C 0.314 177.601 177.300 -0.022 0.000 1.148 191 P CA 1.443 64.516 63.100 -0.045 0.000 0.779 191 P CB 0.163 31.841 31.700 -0.036 0.000 0.780 192 Q N -1.760 118.012 119.800 -0.048 0.000 2.280 192 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 192 Q C 0.489 176.446 176.000 -0.073 0.000 0.890 192 Q CA 0.154 55.933 55.803 -0.040 0.000 0.947 192 Q CB -0.501 28.222 28.738 -0.026 0.000 1.081 192 Q HN 0.410 nan 8.270 nan 0.000 0.502 193 H N 0.938 119.978 119.070 -0.050 0.000 2.604 193 H HA 0.125 4.681 4.556 -0.000 0.000 0.306 193 H C 0.663 176.001 175.328 0.016 0.000 1.075 193 H CA -0.228 55.813 56.048 -0.011 0.000 1.357 193 H CB 1.577 31.268 29.762 -0.118 0.000 1.426 193 H HN 0.201 nan 8.280 nan 0.000 0.470 194 L N 4.510 125.821 121.223 0.147 0.000 1.948 194 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 194 L C 0.568 177.432 176.870 -0.009 0.000 1.074 194 L CA 1.323 56.210 54.840 0.078 0.000 0.753 194 L CB 0.125 42.218 42.059 0.056 0.000 0.888 194 L HN 0.463 nan 8.230 nan 0.000 0.432 195 I N -0.027 120.500 120.570 -0.071 0.000 2.581 195 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 195 I C 0.183 176.307 176.117 0.011 0.000 1.047 195 I CA -0.015 61.140 61.300 -0.242 0.000 1.374 195 I CB 0.917 38.724 38.000 -0.321 0.000 1.423 195 I HN 0.262 nan 8.210 nan 0.000 0.549 196 R N 2.944 123.472 120.500 0.047 0.000 2.906 196 R HA 0.828 5.168 4.340 -0.000 0.000 0.258 196 R C -1.656 174.822 176.300 0.297 0.000 1.156 196 R CA -0.957 55.287 56.100 0.240 0.000 0.996 196 R CB 2.318 32.715 30.300 0.161 0.000 1.259 196 R HN 0.322 nan 8.270 nan 0.000 0.462 197 V N 0.500 120.567 119.914 0.256 0.000 2.789 197 V HA 0.351 4.471 4.120 -0.000 0.000 0.311 197 V C -0.862 175.302 176.094 0.116 0.000 1.073 197 V CA -0.788 61.600 62.300 0.147 0.000 0.921 197 V CB 1.892 33.730 31.823 0.024 0.000 1.009 197 V HN 0.691 nan 8.190 nan 0.000 0.426 198 E N 2.164 122.423 120.200 0.099 0.000 2.158 198 E HA 0.544 4.894 4.350 -0.000 0.000 0.271 198 E C 0.745 177.382 176.600 0.061 0.000 0.911 198 E CA 0.296 56.760 56.400 0.106 0.000 0.767 198 E CB 1.492 31.285 29.700 0.155 0.000 1.120 198 E HN 1.126 nan 8.360 nan 0.000 0.405 199 G N 4.321 113.139 108.800 0.030 0.000 2.143 199 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 199 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 199 G C -0.091 174.769 174.900 -0.066 0.000 0.991 199 G CA 0.295 45.385 45.100 -0.018 0.000 0.689 199 G HN 0.551 nan 8.290 nan 0.000 0.522 200 N N 0.387 119.051 118.700 -0.061 0.000 2.696 200 N HA 0.369 5.109 4.740 -0.000 0.000 0.246 200 N C 1.701 177.172 175.510 -0.064 0.000 1.057 200 N CA -0.493 52.505 53.050 -0.087 0.000 0.867 200 N CB 0.507 38.924 38.487 -0.118 0.000 1.141 200 N HN 0.170 nan 8.380 nan 0.000 0.517 201 L N 1.648 122.839 121.223 -0.054 0.000 2.129 201 L HA -0.103 4.236 4.340 -0.000 0.000 0.212 201 L C 1.524 178.366 176.870 -0.048 0.000 1.087 201 L CA 1.142 55.959 54.840 -0.038 0.000 0.757 201 L CB -0.100 41.938 42.059 -0.036 0.000 0.896 201 L HN 0.275 nan 8.230 nan 0.000 0.434 202 R N -0.039 120.420 120.500 -0.068 0.000 2.752 202 R HA 0.168 4.508 4.340 -0.000 0.000 0.279 202 R C -0.097 176.141 176.300 -0.104 0.000 1.212 202 R CA -0.261 55.794 56.100 -0.076 0.000 1.169 202 R CB 0.149 30.403 30.300 -0.077 0.000 1.286 202 R HN 0.069 nan 8.270 nan 0.000 0.564 203 V N 0.899 120.739 119.914 -0.123 0.000 2.649 203 V HA 0.152 4.272 4.120 -0.000 0.000 0.292 203 V C -0.229 175.697 176.094 -0.280 0.000 1.055 203 V CA -0.198 61.969 62.300 -0.222 0.000 1.023 203 V CB 1.588 33.256 31.823 -0.258 0.000 0.992 203 V HN 0.309 nan 8.190 nan 0.000 0.480 204 E N 4.449 124.420 120.200 -0.381 0.000 2.234 204 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 204 E C -2.044 174.262 176.600 -0.490 0.000 0.877 204 E CA -0.676 55.536 56.400 -0.312 0.000 0.758 204 E CB 1.686 31.293 29.700 -0.155 0.000 1.170 204 E HN 0.727 nan 8.360 nan 0.000 0.415 205 Y N 3.186 123.409 120.300 -0.129 0.000 2.328 205 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 205 Y C -0.356 175.464 175.900 -0.133 0.000 0.966 205 Y CA -0.824 57.130 58.100 -0.244 0.000 1.136 205 Y CB 1.340 39.566 38.460 -0.390 0.000 1.170 205 Y HN 0.416 nan 8.280 nan 0.000 0.470 206 L N 4.119 125.373 121.223 0.052 0.000 2.322 206 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 206 L C -0.613 176.379 176.870 0.204 0.000 1.014 206 L CA -0.282 54.621 54.840 0.105 0.000 0.815 206 L CB 1.288 43.386 42.059 0.064 0.000 1.247 206 L HN 0.543 nan 8.230 nan 0.000 0.421 207 D N 3.645 124.141 120.400 0.161 0.000 2.736 207 D HA 0.070 4.710 4.640 -0.000 0.000 0.293 207 D C -0.627 175.751 176.300 0.131 0.000 1.241 207 D CA -0.109 53.987 54.000 0.159 0.000 0.965 207 D CB 0.319 41.181 40.800 0.103 0.000 0.992 207 D HN 0.586 nan 8.370 nan 0.000 0.510 208 D N 1.721 122.191 120.400 0.116 0.000 3.061 208 D HA -0.158 4.482 4.640 -0.000 0.000 0.226 208 D C 1.503 177.789 176.300 -0.023 0.000 1.168 208 D CA 0.413 54.434 54.000 0.037 0.000 0.822 208 D CB 0.675 41.490 40.800 0.024 0.000 1.152 208 D HN 0.406 nan 8.370 nan 0.000 0.555 209 R N 2.972 123.437 120.500 -0.058 0.000 2.280 209 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 209 R C 1.193 177.274 176.300 -0.365 0.000 1.043 209 R CA 0.726 56.757 56.100 -0.116 0.000 1.006 209 R CB -0.066 30.210 30.300 -0.039 0.000 0.885 209 R HN 0.387 nan 8.270 nan 0.000 0.467 210 N N 0.358 118.853 118.700 -0.341 0.000 2.436 210 N HA -0.058 4.682 4.740 -0.000 0.000 0.178 210 N C 0.996 176.174 175.510 -0.553 0.000 1.026 210 N CA 1.263 54.070 53.050 -0.404 0.000 0.880 210 N CB 0.467 38.836 38.487 -0.197 0.000 1.061 210 N HN 0.330 nan 8.380 nan 0.000 0.434 211 T N -2.640 111.688 114.554 -0.376 0.000 3.069 211 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 211 T C 0.366 175.018 174.700 -0.080 0.000 1.053 211 T CA -0.209 61.763 62.100 -0.215 0.000 0.964 211 T CB -0.222 68.607 68.868 -0.065 0.000 1.005 211 T HN 0.157 nan 8.240 nan 0.000 0.532 212 F N -0.256 119.716 119.950 0.037 0.000 2.987 212 F HA -0.169 4.358 4.527 -0.000 0.000 0.309 212 F C 0.725 176.546 175.800 0.034 0.000 0.724 212 F CA -0.103 57.922 58.000 0.042 0.000 1.079 212 F CB -2.142 36.862 39.000 0.006 0.000 1.432 212 F HN 0.225 nan 8.300 nan 0.000 0.351 213 R N 0.454 121.049 120.500 0.158 0.000 2.594 213 R HA 0.381 4.721 4.340 -0.000 0.000 0.272 213 R C -0.020 176.440 176.300 0.267 0.000 1.074 213 R CA 0.131 56.299 56.100 0.112 0.000 1.105 213 R CB 0.337 30.679 30.300 0.070 0.000 1.008 213 R HN 0.326 nan 8.270 nan 0.000 0.472 214 H N 0.555 119.653 119.070 0.046 0.000 2.457 214 H HA 0.488 5.044 4.556 -0.000 0.000 0.335 214 H C -0.425 175.031 175.328 0.213 0.000 1.115 214 H CA -0.649 55.462 56.048 0.105 0.000 1.219 214 H CB 1.583 31.244 29.762 -0.168 0.000 1.471 214 H HN 0.725 nan 8.280 nan 0.000 0.491 215 S N 1.975 117.944 115.700 0.449 0.000 2.588 215 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 215 S C -1.493 173.168 174.600 0.102 0.000 1.157 215 S CA -0.907 57.425 58.200 0.222 0.000 0.824 215 S CB 1.889 65.164 63.200 0.126 0.000 1.126 215 S HN 0.394 nan 8.310 nan 0.000 0.464 216 V N 1.193 121.118 119.914 0.018 0.000 2.735 216 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 216 V C -1.343 174.687 176.094 -0.107 0.000 1.061 216 V CA -0.479 61.728 62.300 -0.154 0.000 0.913 216 V CB 1.664 33.391 31.823 -0.160 0.000 1.005 216 V HN 1.108 nan 8.190 nan 0.000 0.428 217 V N 5.627 125.427 119.914 -0.190 0.000 2.962 217 V HA 0.844 4.964 4.120 -0.000 0.000 0.313 217 V C -0.552 175.460 176.094 -0.136 0.000 1.099 217 V CA -0.516 61.722 62.300 -0.103 0.000 0.971 217 V CB 1.871 33.648 31.823 -0.077 0.000 1.028 217 V HN 1.142 nan 8.190 nan 0.000 0.430 218 V N 0.278 120.145 119.914 -0.077 0.000 2.932 218 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 218 V C -3.098 172.960 176.094 -0.060 0.000 1.147 218 V CA -2.725 59.521 62.300 -0.090 0.000 0.951 218 V CB 1.999 33.761 31.823 -0.102 0.000 1.031 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 P HA 0.129 nan 4.420 nan 0.000 0.267 219 P C -0.933 176.336 177.300 -0.052 0.000 1.209 219 P CA 0.325 63.394 63.100 -0.052 0.000 0.763 219 P CB -0.083 31.574 31.700 -0.071 0.000 0.816 220 Y N 3.867 124.093 120.300 -0.124 0.000 2.620 220 Y HA 0.061 4.610 4.550 -0.000 0.000 0.330 220 Y C 0.327 176.148 175.900 -0.131 0.000 1.186 220 Y CA 0.500 58.516 58.100 -0.139 0.000 1.467 220 Y CB 0.324 38.682 38.460 -0.171 0.000 1.262 220 Y HN 0.404 nan 8.280 nan 0.000 0.550 221 E N 8.160 127.793 120.200 -0.945 0.000 2.238 221 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 221 E C -2.593 173.412 176.600 -0.992 0.000 0.887 221 E CA -2.481 53.472 56.400 -0.746 0.000 0.769 221 E CB 1.568 31.016 29.700 -0.421 0.000 1.187 221 E HN 0.467 nan 8.360 nan 0.000 0.416 222 P HA 0.130 nan 4.420 nan 0.000 0.271 222 P C -2.585 174.546 177.300 -0.282 0.000 1.218 222 P CA -1.452 61.427 63.100 -0.368 0.000 0.780 222 P CB -0.164 31.430 31.700 -0.178 0.000 0.901 223 P HA 0.032 nan 4.420 nan 0.000 0.260 223 P C -0.197 177.012 177.300 -0.152 0.000 1.185 223 P CA 0.681 63.667 63.100 -0.188 0.000 0.763 223 P CB 0.058 31.664 31.700 -0.157 0.000 0.776 224 E N 1.334 121.440 120.200 -0.157 0.000 2.436 224 E HA 0.068 4.418 4.350 -0.000 0.000 0.262 224 E C 0.041 176.585 176.600 -0.093 0.000 1.063 224 E CA -0.227 56.100 56.400 -0.122 0.000 0.944 224 E CB -0.030 29.598 29.700 -0.119 0.000 0.950 224 E HN 0.272 nan 8.360 nan 0.000 0.444 225 V N 0.597 120.468 119.914 -0.072 0.000 2.458 225 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 225 V C 1.290 177.357 176.094 -0.045 0.000 1.009 225 V CA 0.686 62.955 62.300 -0.052 0.000 1.091 225 V CB -0.182 31.616 31.823 -0.041 0.000 0.960 225 V HN 0.871 nan 8.190 nan 0.000 0.476 226 G N 2.678 111.456 108.800 -0.037 0.000 2.316 226 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 226 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 226 G C 0.357 175.238 174.900 -0.032 0.000 0.999 226 G CA 0.175 45.259 45.100 -0.028 0.000 0.649 226 G HN 1.415 nan 8.290 nan 0.000 0.489 227 S N 0.107 115.772 115.700 -0.059 0.000 2.501 227 S HA 0.589 5.059 4.470 -0.000 0.000 0.301 227 S C 0.153 174.686 174.600 -0.110 0.000 1.096 227 S CA 0.209 58.357 58.200 -0.086 0.000 1.063 227 S CB 1.515 64.639 63.200 -0.126 0.000 1.042 227 S HN 0.149 nan 8.310 nan 0.000 0.494 228 D N 1.299 121.621 120.400 -0.130 0.000 2.340 228 D HA 0.234 4.874 4.640 -0.000 0.000 0.217 228 D C 0.179 176.238 176.300 -0.401 0.000 1.081 228 D CA 0.183 54.105 54.000 -0.130 0.000 0.842 228 D CB -0.039 40.812 40.800 0.085 0.000 0.934 228 D HN 0.601 nan 8.370 nan 0.000 0.511 229 C N -2.735 116.232 119.300 -0.555 0.000 3.318 229 C HA 0.709 5.169 4.460 -0.000 0.000 0.322 229 C C -0.431 174.279 174.990 -0.466 0.000 1.398 229 C CA -0.981 57.588 59.018 -0.747 0.000 1.339 229 C CB 1.376 28.113 27.740 -1.672 0.000 1.668 229 C HN -0.011 nan 8.230 nan 0.000 0.462 230 T N 2.093 116.414 114.554 -0.390 0.000 2.743 230 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 230 T C -0.029 174.511 174.700 -0.267 0.000 0.972 230 T CA 0.163 62.090 62.100 -0.287 0.000 0.967 230 T CB 0.826 69.551 68.868 -0.238 0.000 0.926 230 T HN 0.822 nan 8.240 nan 0.000 0.459 231 T N 5.041 119.448 114.554 -0.245 0.000 2.743 231 T HA 0.471 4.821 4.350 -0.000 0.000 0.293 231 T C 0.405 174.979 174.700 -0.210 0.000 0.945 231 T CA -0.400 61.586 62.100 -0.191 0.000 1.030 231 T CB 0.123 68.919 68.868 -0.120 0.000 0.912 231 T HN 0.422 nan 8.240 nan 0.000 0.483 232 I N 2.732 123.186 120.570 -0.193 0.000 2.498 232 I HA 0.319 4.489 4.170 -0.000 0.000 0.301 232 I C 0.376 176.405 176.117 -0.147 0.000 0.984 232 I CA -0.912 60.208 61.300 -0.300 0.000 1.204 232 I CB 1.280 38.991 38.000 -0.482 0.000 1.362 232 I HN 0.601 nan 8.210 nan 0.000 0.471 233 H N 5.127 124.006 119.070 -0.317 0.000 2.661 233 H HA 0.320 4.876 4.556 -0.000 0.000 0.290 233 H C -1.224 174.025 175.328 -0.132 0.000 1.082 233 H CA -0.669 55.282 56.048 -0.161 0.000 1.234 233 H CB 0.658 30.378 29.762 -0.071 0.000 1.387 233 H HN 0.372 nan 8.280 nan 0.000 0.476 234 Y N 1.661 122.081 120.300 0.201 0.000 2.376 234 Y HA 0.211 4.761 4.550 -0.000 0.000 0.325 234 Y C 0.554 176.540 175.900 0.143 0.000 1.199 234 Y CA -0.859 57.328 58.100 0.146 0.000 1.206 234 Y CB 0.994 39.569 38.460 0.191 0.000 1.229 234 Y HN 0.590 nan 8.280 nan 0.000 0.480 235 N N 1.486 120.328 118.700 0.237 0.000 2.371 235 N HA 0.199 4.939 4.740 -0.000 0.000 0.291 235 N C -1.932 173.603 175.510 0.041 0.000 1.053 235 N CA -0.705 52.455 53.050 0.184 0.000 0.870 235 N CB 1.495 40.063 38.487 0.135 0.000 1.503 235 N HN 0.466 nan 8.380 nan 0.000 0.485 236 Y N 1.674 122.043 120.300 0.116 0.000 2.335 236 Y HA 0.308 4.858 4.550 -0.000 0.000 0.339 236 Y C 1.194 177.126 175.900 0.055 0.000 0.987 236 Y CA -0.599 57.552 58.100 0.084 0.000 1.140 236 Y CB 1.183 39.687 38.460 0.074 0.000 1.173 236 Y HN 0.356 nan 8.280 nan 0.000 0.486 237 M N 2.809 122.489 119.600 0.135 0.000 2.549 237 M HA 0.222 4.701 4.480 -0.000 0.000 0.273 237 M C -0.573 175.775 176.300 0.079 0.000 1.213 237 M CA 0.113 55.440 55.300 0.044 0.000 0.976 237 M CB -0.268 32.331 32.600 -0.002 0.000 1.457 237 M HN 0.561 nan 8.290 nan 0.000 0.485 238 C N 1.890 121.307 119.300 0.196 0.000 2.832 238 C HA 0.451 4.911 4.460 -0.000 0.000 0.383 238 C C -0.639 174.485 174.990 0.223 0.000 1.046 238 C CA -0.996 58.202 59.018 0.300 0.000 1.242 238 C CB 0.862 28.759 27.740 0.263 0.000 1.693 238 C HN 0.496 nan 8.230 nan 0.000 0.497 239 N N 2.633 121.468 118.700 0.224 0.000 2.453 239 N HA 0.057 4.797 4.740 -0.000 0.000 0.253 239 N C 1.225 176.784 175.510 0.081 0.000 1.252 239 N CA 0.608 53.735 53.050 0.128 0.000 0.917 239 N CB 1.139 39.697 38.487 0.119 0.000 1.117 239 N HN 0.896 nan 8.380 nan 0.000 0.442 240 S N -1.033 114.688 115.700 0.035 0.000 2.561 240 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 240 S C 1.591 176.192 174.600 0.002 0.000 0.977 240 S CA 0.698 58.905 58.200 0.011 0.000 0.926 240 S CB -0.240 62.941 63.200 -0.033 0.000 0.769 240 S HN 0.612 nan 8.310 nan 0.000 0.533 241 S N 0.376 116.080 115.700 0.007 0.000 2.458 241 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 241 S C 1.778 176.366 174.600 -0.020 0.000 1.019 241 S CA 0.494 58.689 58.200 -0.009 0.000 0.937 241 S CB -1.194 62.004 63.200 -0.004 0.000 0.788 241 S HN 0.608 nan 8.310 nan 0.000 0.511 242 C N 1.507 120.802 119.300 -0.008 0.000 2.413 242 C HA 0.193 4.653 4.460 -0.000 0.000 0.292 242 C C 2.066 177.040 174.990 -0.028 0.000 1.435 242 C CA 0.837 59.838 59.018 -0.029 0.000 1.791 242 C CB -1.548 26.181 27.740 -0.017 0.000 1.784 242 C HN 0.635 nan 8.230 nan 0.000 0.548 243 M N -1.606 117.978 119.600 -0.026 0.000 2.268 243 M HA 0.226 4.706 4.480 -0.000 0.000 0.355 243 M C 1.344 177.584 176.300 -0.100 0.000 0.938 243 M CA 0.663 55.929 55.300 -0.057 0.000 1.025 243 M CB 0.931 33.512 32.600 -0.032 0.000 1.773 243 M HN 0.329 nan 8.290 nan 0.000 0.613 244 G N -1.020 107.734 108.800 -0.077 0.000 4.260 244 G HA2 0.325 4.285 3.960 -0.000 0.000 0.164 244 G HA3 0.325 4.285 3.960 -0.000 0.000 0.164 244 G C 0.796 175.660 174.900 -0.059 0.000 0.955 244 G CA 0.356 45.404 45.100 -0.087 0.000 0.797 244 G HN 0.416 nan 8.290 nan 0.000 0.516 245 G N 1.758 110.533 108.800 -0.042 0.000 4.608 245 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.352 245 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.352 245 G C 1.380 176.265 174.900 -0.025 0.000 1.395 245 G CA 1.159 46.242 45.100 -0.029 0.000 1.148 245 G HN 0.515 nan 8.290 nan 0.000 0.804 246 M N 2.752 122.336 119.600 -0.026 0.000 2.804 246 M HA 0.072 4.552 4.480 -0.000 0.000 0.208 246 M C 1.143 177.429 176.300 -0.024 0.000 1.109 246 M CA 0.811 56.099 55.300 -0.020 0.000 1.029 246 M CB -1.772 30.816 32.600 -0.019 0.000 1.806 246 M HN 0.678 nan 8.290 nan 0.000 0.491 247 N N 1.332 120.013 118.700 -0.031 0.000 2.708 247 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 247 N C 0.456 175.937 175.510 -0.048 0.000 1.046 247 N CA 0.271 53.298 53.050 -0.038 0.000 0.715 247 N CB -0.121 38.351 38.487 -0.025 0.000 0.895 247 N HN 0.419 nan 8.380 nan 0.000 0.545 248 R N 0.332 120.788 120.500 -0.073 0.000 2.112 248 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 248 R C 0.371 176.575 176.300 -0.160 0.000 1.080 248 R CA 0.709 56.749 56.100 -0.099 0.000 0.996 248 R CB 0.152 30.380 30.300 -0.120 0.000 0.902 248 R HN 0.232 nan 8.270 nan 0.000 0.449 249 R N 1.718 122.111 120.500 -0.180 0.000 2.505 249 R HA 0.298 4.638 4.340 -0.000 0.000 0.284 249 R C -2.436 173.837 176.300 -0.045 0.000 1.324 249 R CA -2.037 53.919 56.100 -0.241 0.000 1.432 249 R CB 1.162 31.206 30.300 -0.427 0.000 1.107 249 R HN 0.084 nan 8.270 nan 0.000 0.587 250 P HA 0.193 nan 4.420 nan 0.000 0.282 250 P C -0.116 177.242 177.300 0.097 0.000 1.274 250 P CA -0.398 62.712 63.100 0.018 0.000 0.770 250 P CB 0.780 32.476 31.700 -0.007 0.000 0.867 251 I N 4.221 124.824 120.570 0.056 0.000 2.581 251 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 251 I C 0.562 176.637 176.117 -0.070 0.000 1.047 251 I CA -0.382 60.934 61.300 0.027 0.000 1.374 251 I CB 0.403 38.404 38.000 0.000 0.000 1.423 251 I HN 0.230 nan 8.210 nan 0.000 0.549 252 L N 4.731 125.898 121.223 -0.093 0.000 2.406 252 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 252 L C -0.472 176.290 176.870 -0.179 0.000 0.980 252 L CA 0.087 54.843 54.840 -0.139 0.000 0.831 252 L CB 1.687 43.711 42.059 -0.058 0.000 1.253 252 L HN 0.641 nan 8.230 nan 0.000 0.406 253 T N 5.715 120.069 114.554 -0.333 0.000 2.882 253 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 253 T C -0.280 174.353 174.700 -0.112 0.000 0.992 253 T CA -0.244 61.683 62.100 -0.287 0.000 1.076 253 T CB 0.983 69.545 68.868 -0.511 0.000 0.961 253 T HN 0.312 nan 8.240 nan 0.000 0.490 254 I N 4.036 124.610 120.570 0.007 0.000 2.420 254 I HA 0.297 4.467 4.170 -0.000 0.000 0.282 254 I C -0.485 175.736 176.117 0.175 0.000 1.019 254 I CA -0.835 60.533 61.300 0.113 0.000 1.130 254 I CB 1.238 39.286 38.000 0.081 0.000 1.262 254 I HN 0.487 nan 8.210 nan 0.000 0.454 255 I N 5.823 126.571 120.570 0.297 0.000 2.322 255 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 255 I C 0.660 176.991 176.117 0.356 0.000 1.060 255 I CA 0.149 61.661 61.300 0.354 0.000 1.309 255 I CB 0.450 38.739 38.000 0.482 0.000 1.415 255 I HN 0.427 nan 8.210 nan 0.000 0.492 256 T N 7.367 122.050 114.554 0.214 0.000 2.867 256 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 256 T C -0.207 174.471 174.700 -0.036 0.000 1.000 256 T CA -0.475 61.698 62.100 0.122 0.000 1.042 256 T CB 1.970 70.886 68.868 0.081 0.000 0.973 256 T HN 0.318 nan 8.240 nan 0.000 0.465 257 L N 4.400 125.507 121.223 -0.194 0.000 2.301 257 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 257 L C -0.063 176.681 176.870 -0.209 0.000 1.022 257 L CA -0.241 54.357 54.840 -0.404 0.000 0.854 257 L CB 0.248 41.752 42.059 -0.926 0.000 1.226 257 L HN 0.782 nan 8.230 nan 0.000 0.429 258 E N 1.721 121.833 120.200 -0.147 0.000 2.378 258 E HA 0.567 4.917 4.350 -0.000 0.000 0.265 258 E C -1.303 175.242 176.600 -0.092 0.000 0.932 258 E CA -0.949 55.401 56.400 -0.082 0.000 0.795 258 E CB 1.582 31.259 29.700 -0.038 0.000 1.296 258 E HN 0.547 nan 8.360 nan 0.000 0.438 259 D N 0.071 120.438 120.400 -0.056 0.000 2.469 259 D HA 0.084 4.724 4.640 -0.000 0.000 0.278 259 D C 1.174 177.453 176.300 -0.036 0.000 1.231 259 D CA 0.002 53.972 54.000 -0.050 0.000 1.075 259 D CB 0.440 41.226 40.800 -0.024 0.000 1.121 259 D HN 0.431 nan 8.370 nan 0.000 0.571 260 S N -0.652 115.032 115.700 -0.028 0.000 2.359 260 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 260 S C 1.917 176.506 174.600 -0.017 0.000 1.035 260 S CA 1.332 59.519 58.200 -0.022 0.000 1.018 260 S CB -1.063 62.127 63.200 -0.018 0.000 0.876 260 S HN 0.409 nan 8.310 nan 0.000 0.448 261 S N 1.039 116.732 115.700 -0.013 0.000 2.382 261 S HA 0.291 4.761 4.470 -0.000 0.000 0.228 261 S C 1.530 176.123 174.600 -0.011 0.000 1.027 261 S CA 1.002 59.196 58.200 -0.010 0.000 0.991 261 S CB -0.633 62.563 63.200 -0.005 0.000 0.823 261 S HN 1.290 nan 8.310 nan 0.000 0.469 262 G N 1.481 110.274 108.800 -0.012 0.000 2.155 262 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.135 262 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.135 262 G C -0.457 174.439 174.900 -0.007 0.000 1.023 262 G CA -0.678 44.416 45.100 -0.011 0.000 0.688 262 G HN 0.359 nan 8.290 nan 0.000 0.499 263 N N 0.087 118.785 118.700 -0.003 0.000 2.509 263 N HA 0.492 5.232 4.740 -0.000 0.000 0.287 263 N C 0.191 175.711 175.510 0.016 0.000 1.121 263 N CA -0.580 52.473 53.050 0.005 0.000 0.977 263 N CB 2.053 40.546 38.487 0.011 0.000 1.167 263 N HN 0.275 nan 8.380 nan 0.000 0.476 264 L N 1.880 123.118 121.223 0.024 0.000 2.485 264 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 264 L C 0.573 177.526 176.870 0.138 0.000 1.207 264 L CA 0.768 55.646 54.840 0.062 0.000 0.855 264 L CB 0.176 42.252 42.059 0.030 0.000 1.114 264 L HN 0.587 nan 8.230 nan 0.000 0.485 265 L N 3.618 124.941 121.223 0.167 0.000 2.885 265 L HA 0.533 4.873 4.340 -0.000 0.000 0.251 265 L C 0.736 177.735 176.870 0.215 0.000 1.071 265 L CA 0.225 55.188 54.840 0.205 0.000 0.956 265 L CB 0.320 42.413 42.059 0.056 0.000 1.483 265 L HN 0.771 nan 8.230 nan 0.000 0.525 266 G N 0.302 109.207 108.800 0.174 0.000 2.576 266 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 266 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 266 G C -1.833 173.286 174.900 0.366 0.000 1.442 266 G CA -0.486 44.748 45.100 0.223 0.000 0.792 266 G HN -0.044 nan 8.290 nan 0.000 0.491 267 R N 0.618 121.466 120.500 0.580 0.000 3.170 267 R HA 0.233 4.572 4.340 -0.000 0.000 0.257 267 R C -1.923 174.603 176.300 0.377 0.000 1.139 267 R CA -0.655 55.743 56.100 0.497 0.000 1.158 267 R CB 0.852 31.351 30.300 0.332 0.000 1.269 267 R HN 0.594 nan 8.270 nan 0.000 0.459 268 N N 0.754 119.653 118.700 0.331 0.000 2.453 268 N HA 0.529 5.269 4.740 -0.000 0.000 0.290 268 N C -1.414 174.262 175.510 0.277 0.000 1.250 268 N CA -0.493 52.673 53.050 0.194 0.000 0.815 268 N CB 2.258 40.741 38.487 -0.006 0.000 1.381 268 N HN 0.656 nan 8.380 nan 0.000 0.510 269 S N -0.305 115.570 115.700 0.291 0.000 2.536 269 S HA 0.771 5.240 4.470 -0.000 0.000 0.271 269 S C -1.282 173.577 174.600 0.431 0.000 1.134 269 S CA -0.894 57.505 58.200 0.333 0.000 0.897 269 S CB 0.914 64.223 63.200 0.182 0.000 1.094 269 S HN 0.436 nan 8.310 nan 0.000 0.473 270 F N -0.645 119.395 119.950 0.150 0.000 2.581 270 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 270 F C -0.453 175.385 175.800 0.063 0.000 1.113 270 F CA -1.164 56.912 58.000 0.125 0.000 0.935 270 F CB 0.987 40.047 39.000 0.100 0.000 1.232 270 F HN 0.787 nan 8.300 nan 0.000 0.445 271 E N 1.908 122.088 120.200 -0.034 0.000 2.404 271 E HA 0.528 4.878 4.350 -0.000 0.000 0.261 271 E C -1.362 175.075 176.600 -0.272 0.000 1.074 271 E CA -0.411 55.886 56.400 -0.171 0.000 0.917 271 E CB 1.218 30.859 29.700 -0.098 0.000 0.965 271 E HN 0.639 nan 8.360 nan 0.000 0.433 272 V N 4.308 124.023 119.914 -0.332 0.000 2.638 272 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 272 V C -0.448 175.417 176.094 -0.381 0.000 1.052 272 V CA -0.782 61.283 62.300 -0.391 0.000 0.885 272 V CB 1.778 33.309 31.823 -0.487 0.000 0.999 272 V HN 0.666 nan 8.190 nan 0.000 0.424 273 R N 3.210 123.432 120.500 -0.464 0.000 2.483 273 R HA 0.643 4.983 4.340 -0.000 0.000 0.303 273 R C -1.770 174.365 176.300 -0.275 0.000 0.987 273 R CA -0.419 55.451 56.100 -0.384 0.000 0.881 273 R CB 1.951 31.914 30.300 -0.562 0.000 1.177 273 R HN 0.557 nan 8.270 nan 0.000 0.451 274 V N 5.726 125.537 119.914 -0.171 0.000 2.258 274 V HA 0.211 4.331 4.120 -0.000 0.000 0.258 274 V C 0.718 176.809 176.094 -0.006 0.000 1.121 274 V CA -0.667 61.584 62.300 -0.082 0.000 0.942 274 V CB -0.531 31.283 31.823 -0.014 0.000 1.170 274 V HN 0.849 nan 8.190 nan 0.000 0.487 275 C N 2.121 121.431 119.300 0.017 0.000 2.711 275 C HA 0.940 5.400 4.460 -0.000 0.000 0.410 275 C C 1.761 176.788 174.990 0.062 0.000 1.553 275 C CA 0.036 59.083 59.018 0.048 0.000 1.759 275 C CB 1.405 29.188 27.740 0.072 0.000 2.077 275 C HN 0.672 nan 8.230 nan 0.000 0.483 276 A N -1.289 121.566 122.820 0.060 0.000 2.044 276 A HA 0.285 4.605 4.320 -0.000 0.000 0.213 276 A C 0.925 178.542 177.584 0.055 0.000 1.169 276 A CA 0.698 52.767 52.037 0.055 0.000 0.724 276 A CB -0.455 18.573 19.000 0.045 0.000 0.840 276 A HN 0.889 nan 8.150 nan 0.000 0.463 277 C N 0.092 119.430 119.300 0.062 0.000 3.188 277 C HA 0.389 4.849 4.460 -0.000 0.000 0.230 277 C C -1.743 173.293 174.990 0.076 0.000 1.239 277 C CA -0.857 58.194 59.018 0.055 0.000 1.494 277 C CB 0.495 28.257 27.740 0.036 0.000 1.798 277 C HN 0.352 nan 8.230 nan 0.000 0.458 278 P HA -0.129 nan 4.420 nan 0.000 0.216 278 P C 1.686 178.993 177.300 0.011 0.000 1.153 278 P CA 1.915 65.110 63.100 0.158 0.000 0.858 278 P CB 0.255 32.049 31.700 0.157 0.000 0.789 279 G N 0.030 108.821 108.800 -0.015 0.000 2.511 279 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 279 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 279 G C 1.697 176.527 174.900 -0.116 0.000 1.218 279 G CA 1.114 46.171 45.100 -0.073 0.000 0.788 279 G HN 0.202 nan 8.290 nan 0.000 0.560 280 R N 0.447 120.911 120.500 -0.060 0.000 2.113 280 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 280 R C 2.133 178.383 176.300 -0.082 0.000 1.142 280 R CA 2.189 58.256 56.100 -0.056 0.000 0.953 280 R CB -0.500 29.790 30.300 -0.017 0.000 0.860 280 R HN 0.349 nan 8.270 nan 0.000 0.438 281 D N -0.349 120.018 120.400 -0.055 0.000 2.144 281 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 281 D C 1.978 178.091 176.300 -0.312 0.000 0.978 281 D CA 1.047 55.043 54.000 -0.007 0.000 0.833 281 D CB -0.140 40.822 40.800 0.271 0.000 0.961 281 D HN 0.348 nan 8.370 nan 0.000 0.470 282 R N 1.361 121.370 120.500 -0.820 0.000 2.061 282 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 282 R C 2.409 178.403 176.300 -0.511 0.000 1.140 282 R CA 1.051 56.398 56.100 -1.255 0.000 0.940 282 R CB -0.138 29.496 30.300 -1.110 0.000 0.839 282 R HN -0.019 nan 8.270 nan 0.000 0.429 283 R N 0.185 120.491 120.500 -0.324 0.000 2.112 283 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 283 R C 2.230 178.450 176.300 -0.133 0.000 1.137 283 R CA 2.716 58.706 56.100 -0.183 0.000 0.944 283 R CB -0.614 29.611 30.300 -0.125 0.000 0.857 283 R HN 0.537 nan 8.270 nan 0.000 0.435 284 T N -1.942 112.545 114.554 -0.112 0.000 2.867 284 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 284 T C 1.659 176.332 174.700 -0.045 0.000 1.057 284 T CA 1.336 63.400 62.100 -0.061 0.000 1.136 284 T CB -0.197 68.651 68.868 -0.035 0.000 0.874 284 T HN 0.414 nan 8.240 nan 0.000 0.466 285 E N 1.102 121.270 120.200 -0.055 0.000 2.107 285 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 285 E C 2.413 179.002 176.600 -0.019 0.000 0.982 285 E CA 1.029 57.431 56.400 0.004 0.000 0.809 285 E CB -0.022 29.744 29.700 0.111 0.000 0.756 285 E HN 0.694 nan 8.360 nan 0.000 0.459 286 E N 0.710 120.866 120.200 -0.072 0.000 2.152 286 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 286 E C 1.953 178.525 176.600 -0.048 0.000 0.983 286 E CA 0.481 56.842 56.400 -0.065 0.000 0.818 286 E CB 0.014 29.652 29.700 -0.103 0.000 0.758 286 E HN 0.234 nan 8.360 nan 0.000 0.467 287 E N 1.162 121.331 120.200 -0.052 0.000 2.160 287 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 287 E C 1.153 177.739 176.600 -0.024 0.000 0.991 287 E CA 0.741 57.118 56.400 -0.038 0.000 0.810 287 E CB 0.094 29.770 29.700 -0.039 0.000 0.742 287 E HN 0.140 nan 8.360 nan 0.000 0.466 288 N N 0.784 119.474 118.700 -0.018 0.000 2.421 288 N HA 0.048 4.788 4.740 -0.000 0.000 0.201 288 N C 0.042 175.549 175.510 -0.006 0.000 1.198 288 N CA 0.363 53.408 53.050 -0.008 0.000 0.838 288 N CB -0.053 38.433 38.487 -0.000 0.000 1.011 288 N HN 0.137 nan 8.380 nan 0.000 0.463 289 L N 0.000 121.216 121.223 -0.012 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502