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 1qvy_1_C DATA FIRST_RESID 67 DATA SEQUENCE VPNVVVTGLT LVCSSAPGPL ELDLTGDLES FKKQSFVLKE GVEYRIKISF DATA SEQUENCE RVNREIVSGM KYIQHTYRKG VKIDKTDYMV GSYGPRAEEY EFLTPVEEAP DATA SEQUENCE KGMLARGSYS IKSRFTDDDK TDHLSWEWNL TIRRDWKD 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.125 176.094 0.051 0.000 1.182 67 V CA 0.000 62.323 62.300 0.039 0.000 1.235 67 V CB 0.000 31.843 31.823 0.034 0.000 1.184 68 P HA 0.204 nan 4.420 nan 0.000 0.269 68 P C 0.779 178.130 177.300 0.086 0.000 1.217 68 P CA -0.067 63.082 63.100 0.081 0.000 0.783 68 P CB 0.547 32.308 31.700 0.102 0.000 0.898 69 N N 0.640 119.398 118.700 0.096 0.000 2.084 69 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 69 N C -0.150 175.423 175.510 0.104 0.000 1.030 69 N CA 1.059 54.167 53.050 0.097 0.000 0.849 69 N CB -0.057 38.491 38.487 0.101 0.000 1.012 69 N HN 0.144 nan 8.380 nan 0.000 0.423 70 V N 1.046 121.023 119.914 0.106 0.000 2.417 70 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 70 V C -0.702 175.470 176.094 0.130 0.000 1.024 70 V CA -0.804 61.541 62.300 0.076 0.000 0.861 70 V CB 1.744 33.417 31.823 -0.249 0.000 0.985 70 V HN -0.103 nan 8.190 nan 0.000 0.436 71 V N 5.605 125.612 119.914 0.156 0.000 2.443 71 V HA 0.367 4.487 4.120 -0.000 0.000 0.293 71 V C -0.165 176.023 176.094 0.157 0.000 1.021 71 V CA -0.692 61.689 62.300 0.135 0.000 0.848 71 V CB 1.928 33.802 31.823 0.086 0.000 0.998 71 V HN 0.592 nan 8.190 nan 0.000 0.424 72 V N 4.761 124.758 119.914 0.138 0.000 2.455 72 V HA 0.227 4.347 4.120 -0.000 0.000 0.273 72 V C 1.398 177.458 176.094 -0.057 0.000 1.045 72 V CA 0.755 63.091 62.300 0.059 0.000 0.976 72 V CB 1.198 33.039 31.823 0.030 0.000 0.993 72 V HN 1.082 nan 8.190 nan 0.000 0.475 73 T N 0.917 115.417 114.554 -0.090 0.000 3.000 73 T HA 0.411 4.760 4.350 -0.000 0.000 0.248 73 T C 0.687 175.268 174.700 -0.198 0.000 1.034 73 T CA 0.489 62.517 62.100 -0.120 0.000 1.060 73 T CB 0.658 69.474 68.868 -0.087 0.000 0.983 73 T HN 0.950 nan 8.240 nan 0.000 0.482 74 G N 0.620 109.254 108.800 -0.276 0.000 2.703 74 G HA2 0.594 4.554 3.960 -0.000 0.000 0.294 74 G HA3 0.594 4.554 3.960 -0.000 0.000 0.294 74 G C -2.316 172.339 174.900 -0.409 0.000 1.451 74 G CA -0.911 43.998 45.100 -0.319 0.000 0.869 74 G HN 0.477 nan 8.290 nan 0.000 0.516 75 L N 0.630 121.600 121.223 -0.422 0.000 2.362 75 L HA 0.877 5.217 4.340 -0.000 0.000 0.275 75 L C -0.643 176.022 176.870 -0.341 0.000 0.998 75 L CA -0.423 54.174 54.840 -0.404 0.000 0.820 75 L CB 2.331 44.116 42.059 -0.457 0.000 1.270 75 L HN 0.536 nan 8.230 nan 0.000 0.415 76 T N 5.290 119.657 114.554 -0.312 0.000 2.848 76 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 76 T C -0.862 173.683 174.700 -0.258 0.000 0.995 76 T CA -0.336 61.593 62.100 -0.285 0.000 0.970 76 T CB 1.632 70.362 68.868 -0.230 0.000 0.976 76 T HN 0.429 nan 8.240 nan 0.000 0.441 77 L N 4.907 125.935 121.223 -0.325 0.000 2.268 77 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 77 L C -0.540 176.252 176.870 -0.130 0.000 1.064 77 L CA -0.221 54.507 54.840 -0.187 0.000 0.824 77 L CB 0.328 42.200 42.059 -0.312 0.000 1.202 77 L HN 0.458 nan 8.230 nan 0.000 0.433 78 V N 4.824 124.722 119.914 -0.026 0.000 2.389 78 V HA 0.247 4.367 4.120 -0.000 0.000 0.264 78 V C 0.018 176.143 176.094 0.052 0.000 1.049 78 V CA -0.313 61.974 62.300 -0.022 0.000 0.932 78 V CB 0.767 32.576 31.823 -0.023 0.000 1.011 78 V HN 0.895 nan 8.190 nan 0.000 0.475 79 C N 4.950 124.260 119.300 0.018 0.000 2.892 79 C HA 0.364 4.824 4.460 -0.000 0.000 0.360 79 C C 1.505 176.499 174.990 0.007 0.000 1.054 79 C CA 0.007 59.070 59.018 0.075 0.000 1.326 79 C CB 0.804 28.621 27.740 0.129 0.000 1.806 79 C HN 1.008 nan 8.230 nan 0.000 0.490 80 S N 2.561 118.274 115.700 0.022 0.000 2.481 80 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 80 S C 1.439 176.012 174.600 -0.046 0.000 0.996 80 S CA 1.508 59.695 58.200 -0.021 0.000 0.942 80 S CB -0.070 63.128 63.200 -0.004 0.000 0.768 80 S HN 0.762 nan 8.310 nan 0.000 0.520 81 S N 1.564 117.270 115.700 0.010 0.000 2.496 81 S HA 0.467 4.937 4.470 -0.000 0.000 0.224 81 S C 1.010 175.398 174.600 -0.354 0.000 0.996 81 S CA 0.310 58.521 58.200 0.018 0.000 0.927 81 S CB -0.300 63.073 63.200 0.288 0.000 0.774 81 S HN 0.804 nan 8.310 nan 0.000 0.524 82 A N 2.726 125.218 122.820 -0.546 0.000 2.407 82 A HA 0.375 4.695 4.320 -0.000 0.000 0.248 82 A C -0.991 176.107 177.584 -0.810 0.000 1.082 82 A CA -1.092 50.208 52.037 -1.229 0.000 0.785 82 A CB 0.076 18.679 19.000 -0.662 0.000 1.020 82 A HN 0.177 nan 8.150 nan 0.000 0.489 83 P HA 0.144 nan 4.420 nan 0.000 0.241 83 P C 0.531 177.664 177.300 -0.279 0.000 1.191 83 P CA 1.287 64.111 63.100 -0.460 0.000 0.771 83 P CB 0.268 31.738 31.700 -0.383 0.000 0.929 84 G N 0.309 108.946 108.800 -0.271 0.000 2.623 84 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 84 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 84 G C -3.292 171.503 174.900 -0.175 0.000 1.437 84 G CA -0.974 44.023 45.100 -0.173 0.000 0.798 84 G HN -0.236 nan 8.290 nan 0.000 0.488 85 P HA 0.359 nan 4.420 nan 0.000 0.269 85 P C -0.730 176.457 177.300 -0.188 0.000 1.209 85 P CA -0.116 62.888 63.100 -0.160 0.000 0.776 85 P CB 1.150 32.776 31.700 -0.123 0.000 0.876 86 L N 2.575 123.606 121.223 -0.321 0.000 2.401 86 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 86 L C 0.366 176.852 176.870 -0.639 0.000 1.004 86 L CA -0.141 54.310 54.840 -0.649 0.000 0.881 86 L CB 0.894 42.366 42.059 -0.978 0.000 1.219 86 L HN 0.291 nan 8.230 nan 0.000 0.441 87 E N 4.440 124.492 120.200 -0.246 0.000 2.272 87 E HA 0.596 4.946 4.350 -0.000 0.000 0.269 87 E C -1.224 175.368 176.600 -0.013 0.000 0.877 87 E CA -0.834 55.482 56.400 -0.141 0.000 0.755 87 E CB 3.354 32.976 29.700 -0.130 0.000 1.192 87 E HN 0.366 nan 8.360 nan 0.000 0.422 88 L N 1.811 122.927 121.223 -0.179 0.000 2.313 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 88 L C -0.221 176.456 176.870 -0.320 0.000 1.013 88 L CA -1.005 53.570 54.840 -0.441 0.000 0.816 88 L CB 1.391 42.964 42.059 -0.810 0.000 1.236 88 L HN 0.451 nan 8.230 nan 0.000 0.419 89 D N 3.709 124.014 120.400 -0.158 0.000 2.393 89 D HA 0.157 4.797 4.640 -0.000 0.000 0.232 89 D C 0.665 176.994 176.300 0.049 0.000 1.192 89 D CA 0.003 53.981 54.000 -0.037 0.000 0.882 89 D CB 1.041 41.868 40.800 0.045 0.000 1.038 89 D HN 0.440 nan 8.370 nan 0.000 0.499 90 L N 2.963 124.113 121.223 -0.122 0.000 2.599 90 L HA -0.005 4.335 4.340 -0.000 0.000 0.230 90 L C 2.045 178.875 176.870 -0.067 0.000 1.141 90 L CA 0.614 55.360 54.840 -0.157 0.000 0.877 90 L CB -0.220 41.541 42.059 -0.497 0.000 1.009 90 L HN 0.447 nan 8.230 nan 0.000 0.447 91 T N -4.077 110.459 114.554 -0.030 0.000 3.081 91 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 91 T C 1.113 175.815 174.700 0.003 0.000 1.100 91 T CA 0.287 62.381 62.100 -0.010 0.000 1.038 91 T CB 0.171 69.031 68.868 -0.014 0.000 0.962 91 T HN 0.231 nan 8.240 nan 0.000 0.516 92 G N 0.863 109.680 108.800 0.028 0.000 2.582 92 G HA2 0.358 4.318 3.960 -0.000 0.000 0.232 92 G HA3 0.358 4.318 3.960 -0.000 0.000 0.232 92 G C -0.901 173.937 174.900 -0.104 0.000 1.458 92 G CA -0.476 44.623 45.100 -0.001 0.000 1.062 92 G HN 0.321 nan 8.290 nan 0.000 0.566 93 D N 0.141 120.403 120.400 -0.230 0.000 2.422 93 D HA 0.179 4.818 4.640 -0.000 0.000 0.227 93 D C 1.672 177.570 176.300 -0.670 0.000 1.190 93 D CA -0.216 53.591 54.000 -0.323 0.000 0.905 93 D CB 0.364 41.015 40.800 -0.248 0.000 1.034 93 D HN 0.164 nan 8.370 nan 0.000 0.507 94 L N 2.616 123.586 121.223 -0.421 0.000 2.201 94 L HA -0.084 4.255 4.340 -0.000 0.000 0.212 94 L C 2.066 178.764 176.870 -0.286 0.000 1.105 94 L CA 0.625 55.240 54.840 -0.374 0.000 0.775 94 L CB -0.189 41.891 42.059 0.035 0.000 0.913 94 L HN 0.353 nan 8.230 nan 0.000 0.440 95 E N 0.317 120.395 120.200 -0.203 0.000 2.110 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 95 E C 2.418 178.947 176.600 -0.118 0.000 0.988 95 E CA 1.601 57.941 56.400 -0.100 0.000 0.804 95 E CB -0.257 29.402 29.700 -0.068 0.000 0.745 95 E HN 0.557 nan 8.360 nan 0.000 0.458 96 S N 0.513 116.065 115.700 -0.246 0.000 2.399 96 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 96 S C 1.857 176.463 174.600 0.010 0.000 1.022 96 S CA 0.785 58.894 58.200 -0.151 0.000 0.983 96 S CB -0.517 62.572 63.200 -0.186 0.000 0.803 96 S HN 0.079 nan 8.310 nan 0.000 0.480 97 F N 2.123 122.103 119.950 0.051 0.000 2.365 97 F HA 0.254 4.781 4.527 -0.000 0.000 0.300 97 F C 2.276 178.123 175.800 0.078 0.000 1.090 97 F CA 0.044 58.083 58.000 0.065 0.000 1.408 97 F CB -0.736 38.342 39.000 0.130 0.000 1.060 97 F HN 0.230 nan 8.300 nan 0.000 0.534 98 K N 0.136 120.666 120.400 0.217 0.000 2.280 98 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 98 K C 1.603 178.250 176.600 0.078 0.000 1.047 98 K CA 0.857 57.224 56.287 0.132 0.000 0.942 98 K CB -0.011 32.534 32.500 0.074 0.000 0.739 98 K HN 0.117 nan 8.250 nan 0.000 0.457 99 K N 0.477 120.922 120.400 0.074 0.000 2.354 99 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 99 K C 0.532 177.160 176.600 0.047 0.000 1.038 99 K CA 0.331 56.645 56.287 0.045 0.000 1.052 99 K CB 0.593 33.111 32.500 0.031 0.000 0.861 99 K HN 0.241 nan 8.250 nan 0.000 0.535 100 Q N 0.905 120.747 119.800 0.069 0.000 2.249 100 Q HA 0.281 4.621 4.340 -0.000 0.000 0.226 100 Q C -0.076 175.913 176.000 -0.018 0.000 0.983 100 Q CA -0.397 55.425 55.803 0.032 0.000 0.930 100 Q CB 1.524 30.289 28.738 0.045 0.000 1.193 100 Q HN 0.089 nan 8.270 nan 0.000 0.508 101 S N -0.341 115.321 115.700 -0.062 0.000 2.550 101 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 101 S C -1.411 173.143 174.600 -0.077 0.000 1.145 101 S CA -0.888 57.266 58.200 -0.078 0.000 0.852 101 S CB 0.672 63.890 63.200 0.030 0.000 1.119 101 S HN 0.334 nan 8.310 nan 0.000 0.465 102 F N 1.482 121.528 119.950 0.160 0.000 2.411 102 F HA 0.494 5.021 4.527 -0.000 0.000 0.350 102 F C 0.348 176.221 175.800 0.122 0.000 1.114 102 F CA -1.161 56.921 58.000 0.137 0.000 1.135 102 F CB 1.320 40.410 39.000 0.150 0.000 1.120 102 F HN 0.418 nan 8.300 nan 0.000 0.495 103 V N 5.630 125.743 119.914 0.332 0.000 2.488 103 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 103 V C 0.154 176.397 176.094 0.249 0.000 1.046 103 V CA -0.398 62.043 62.300 0.235 0.000 0.986 103 V CB 0.774 32.729 31.823 0.220 0.000 0.989 103 V HN 0.512 nan 8.190 nan 0.000 0.475 104 L N 4.677 125.923 121.223 0.039 0.000 2.365 104 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 104 L C 0.058 176.616 176.870 -0.520 0.000 1.000 104 L CA -0.800 53.922 54.840 -0.197 0.000 0.819 104 L CB 2.072 44.043 42.059 -0.145 0.000 1.284 104 L HN 0.547 nan 8.230 nan 0.000 0.418 105 K N 3.091 122.789 120.400 -1.171 0.000 2.368 105 K HA 0.100 4.420 4.320 -0.000 0.000 0.282 105 K C 0.083 176.428 176.600 -0.427 0.000 1.035 105 K CA -0.379 55.352 56.287 -0.927 0.000 0.973 105 K CB 0.687 32.356 32.500 -1.386 0.000 0.957 105 K HN 0.626 nan 8.250 nan 0.000 0.474 106 E N 3.084 123.131 120.200 -0.255 0.000 2.442 106 E HA 0.027 4.377 4.350 -0.000 0.000 0.262 106 E C 0.622 177.170 176.600 -0.088 0.000 1.004 106 E CA 0.287 56.612 56.400 -0.124 0.000 0.928 106 E CB 0.313 29.968 29.700 -0.075 0.000 0.937 106 E HN 0.853 nan 8.360 nan 0.000 0.446 107 G N 1.591 110.372 108.800 -0.031 0.000 2.184 107 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 107 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 107 G C 0.391 175.314 174.900 0.038 0.000 0.975 107 G CA 0.266 45.367 45.100 0.003 0.000 0.642 107 G HN 1.172 nan 8.290 nan 0.000 0.536 108 V N -1.581 118.362 119.914 0.048 0.000 2.775 108 V HA 0.637 4.757 4.120 -0.000 0.000 0.299 108 V C 0.464 176.685 176.094 0.212 0.000 1.062 108 V CA -0.837 61.540 62.300 0.128 0.000 1.063 108 V CB 1.373 33.293 31.823 0.162 0.000 0.994 108 V HN 0.327 nan 8.190 nan 0.000 0.483 109 E N 3.621 123.929 120.200 0.180 0.000 2.316 109 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 109 E C -1.060 175.694 176.600 0.258 0.000 1.029 109 E CA -0.044 56.443 56.400 0.146 0.000 0.871 109 E CB 1.113 30.860 29.700 0.078 0.000 1.022 109 E HN 0.875 nan 8.360 nan 0.000 0.418 110 Y N -0.063 120.275 120.300 0.064 0.000 2.655 110 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 110 Y C -0.966 174.965 175.900 0.052 0.000 1.154 110 Y CA -1.379 56.758 58.100 0.061 0.000 1.055 110 Y CB 1.236 39.747 38.460 0.085 0.000 1.295 110 Y HN 0.261 nan 8.280 nan 0.000 0.465 111 R N 1.362 121.957 120.500 0.158 0.000 2.837 111 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 111 R C -1.567 174.833 176.300 0.167 0.000 0.993 111 R CA -1.162 54.975 56.100 0.061 0.000 0.931 111 R CB 2.356 32.660 30.300 0.006 0.000 1.206 111 R HN 0.559 nan 8.270 nan 0.000 0.474 112 I N 1.970 122.613 120.570 0.120 0.000 2.336 112 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 112 I C -0.030 176.020 176.117 -0.112 0.000 0.991 112 I CA -0.508 60.835 61.300 0.071 0.000 1.227 112 I CB 1.329 39.456 38.000 0.211 0.000 1.366 112 I HN 0.459 nan 8.210 nan 0.000 0.466 113 K N 6.841 127.117 120.400 -0.206 0.000 2.307 113 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 113 K C -1.196 175.109 176.600 -0.492 0.000 0.973 113 K CA -0.573 55.515 56.287 -0.331 0.000 0.846 113 K CB 1.252 33.610 32.500 -0.236 0.000 1.100 113 K HN 0.357 nan 8.250 nan 0.000 0.438 114 I N 2.923 122.989 120.570 -0.839 0.000 2.377 114 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 114 I C -0.225 175.523 176.117 -0.615 0.000 0.987 114 I CA -0.555 60.229 61.300 -0.860 0.000 1.185 114 I CB 1.483 38.669 38.000 -1.356 0.000 1.341 114 I HN 0.547 nan 8.210 nan 0.000 0.455 115 S N 6.892 122.378 115.700 -0.356 0.000 2.472 115 S HA 0.853 5.323 4.470 -0.000 0.000 0.303 115 S C -0.590 173.993 174.600 -0.029 0.000 1.099 115 S CA -0.489 57.596 58.200 -0.193 0.000 1.077 115 S CB 1.578 64.656 63.200 -0.204 0.000 1.031 115 S HN 0.475 nan 8.310 nan 0.000 0.487 116 F N -0.257 119.591 119.950 -0.169 0.000 2.713 116 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 116 F C -1.148 174.666 175.800 0.022 0.000 1.141 116 F CA -1.373 56.576 58.000 -0.085 0.000 0.939 116 F CB 1.102 40.057 39.000 -0.075 0.000 1.325 116 F HN 0.349 nan 8.300 nan 0.000 0.453 117 R N 1.079 121.652 120.500 0.122 0.000 2.711 117 R HA 0.817 5.157 4.340 -0.000 0.000 0.284 117 R C -1.778 174.653 176.300 0.219 0.000 0.968 117 R CA -1.364 54.770 56.100 0.057 0.000 0.924 117 R CB 2.604 32.922 30.300 0.030 0.000 1.162 117 R HN 0.582 nan 8.270 nan 0.000 0.465 118 V N 2.885 122.931 119.914 0.220 0.000 2.407 118 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 118 V C 0.107 176.295 176.094 0.156 0.000 1.018 118 V CA -0.676 61.767 62.300 0.238 0.000 0.842 118 V CB 1.433 33.459 31.823 0.340 0.000 0.996 118 V HN 0.767 nan 8.190 nan 0.000 0.426 119 N N 3.571 122.339 118.700 0.114 0.000 2.387 119 N HA 0.048 4.788 4.740 -0.000 0.000 0.176 119 N C 1.533 177.085 175.510 0.070 0.000 1.022 119 N CA 0.817 53.912 53.050 0.075 0.000 0.883 119 N CB 0.434 38.957 38.487 0.061 0.000 1.019 119 N HN 0.793 nan 8.380 nan 0.000 0.435 120 R N -0.100 120.448 120.500 0.080 0.000 2.636 120 R HA 0.213 4.553 4.340 -0.000 0.000 0.259 120 R C -0.562 175.781 176.300 0.071 0.000 0.970 120 R CA -0.034 56.106 56.100 0.067 0.000 1.107 120 R CB 0.546 30.878 30.300 0.053 0.000 1.687 120 R HN 0.069 nan 8.270 nan 0.000 0.527 121 E N 1.652 121.902 120.200 0.084 0.000 2.383 121 E HA 0.415 4.764 4.350 -0.000 0.000 0.275 121 E C -0.844 175.815 176.600 0.098 0.000 0.918 121 E CA -1.068 55.381 56.400 0.081 0.000 0.764 121 E CB 2.120 31.861 29.700 0.068 0.000 1.252 121 E HN -0.034 nan 8.360 nan 0.000 0.449 122 I N 1.658 122.281 120.570 0.089 0.000 2.710 122 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 122 I C 0.114 176.288 176.117 0.094 0.000 1.181 122 I CA -0.228 61.130 61.300 0.096 0.000 1.430 122 I CB 0.507 38.549 38.000 0.070 0.000 1.367 122 I HN 0.348 nan 8.210 nan 0.000 0.577 123 V N 2.620 122.603 119.914 0.115 0.000 2.540 123 V HA 0.655 4.774 4.120 -0.000 0.000 0.302 123 V C -0.286 175.870 176.094 0.103 0.000 1.035 123 V CA -0.469 61.892 62.300 0.102 0.000 0.873 123 V CB 1.545 33.421 31.823 0.088 0.000 0.992 123 V HN 0.715 nan 8.190 nan 0.000 0.428 124 S N 3.298 119.038 115.700 0.067 0.000 2.578 124 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 124 S C 0.950 175.569 174.600 0.032 0.000 1.091 124 S CA 0.536 58.764 58.200 0.046 0.000 1.032 124 S CB 1.170 64.387 63.200 0.028 0.000 1.064 124 S HN 2.808 nan 8.310 nan 0.000 0.508 125 G N 3.611 112.427 108.800 0.026 0.000 2.221 125 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.265 125 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.265 125 G C 0.130 175.026 174.900 -0.008 0.000 1.041 125 G CA 0.388 45.494 45.100 0.009 0.000 0.807 125 G HN 0.674 nan 8.290 nan 0.000 0.502 126 M N -0.517 119.087 119.600 0.007 0.000 2.245 126 M HA 0.335 4.815 4.480 -0.000 0.000 0.344 126 M C 0.551 176.823 176.300 -0.048 0.000 1.170 126 M CA 0.751 55.989 55.300 -0.104 0.000 1.135 126 M CB 1.059 33.597 32.600 -0.103 0.000 1.574 126 M HN 0.265 nan 8.290 nan 0.000 0.452 127 K N 2.526 122.880 120.400 -0.077 0.000 2.535 127 K HA 0.331 4.650 4.320 -0.000 0.000 0.251 127 K C -2.258 174.508 176.600 0.277 0.000 0.942 127 K CA -0.628 55.702 56.287 0.072 0.000 0.798 127 K CB 2.069 34.578 32.500 0.016 0.000 1.267 127 K HN 0.595 nan 8.250 nan 0.000 0.434 128 Y N 5.215 125.656 120.300 0.236 0.000 2.341 128 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 128 Y C -1.262 174.806 175.900 0.280 0.000 0.965 128 Y CA -0.927 57.407 58.100 0.390 0.000 1.108 128 Y CB 0.854 39.593 38.460 0.465 0.000 1.180 128 Y HN 0.462 nan 8.280 nan 0.000 0.458 129 I N 6.010 126.317 120.570 -0.438 0.000 2.465 129 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 129 I C -0.858 174.873 176.117 -0.643 0.000 1.014 129 I CA -0.713 60.331 61.300 -0.426 0.000 1.093 129 I CB 2.030 39.844 38.000 -0.310 0.000 1.267 129 I HN 0.513 nan 8.210 nan 0.000 0.431 130 Q N 4.990 124.572 119.800 -0.363 0.000 2.290 130 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 130 Q C -1.404 174.638 176.000 0.070 0.000 1.016 130 Q CA -0.615 55.085 55.803 -0.172 0.000 0.754 130 Q CB 1.750 30.520 28.738 0.054 0.000 1.247 130 Q HN 0.648 nan 8.270 nan 0.000 0.451 131 H N 1.187 120.212 119.070 -0.074 0.000 2.476 131 H HA 0.370 4.926 4.556 -0.000 0.000 0.328 131 H C -0.625 174.684 175.328 -0.031 0.000 1.073 131 H CA -0.721 55.276 56.048 -0.086 0.000 1.229 131 H CB 1.676 31.386 29.762 -0.087 0.000 1.432 131 H HN 0.378 nan 8.280 nan 0.000 0.477 132 T N 3.595 118.153 114.554 0.006 0.000 2.829 132 T HA 0.287 4.637 4.350 -0.000 0.000 0.282 132 T C -0.883 173.801 174.700 -0.026 0.000 0.990 132 T CA -0.547 61.587 62.100 0.056 0.000 1.028 132 T CB 0.498 69.390 68.868 0.041 0.000 0.951 132 T HN 0.326 nan 8.240 nan 0.000 0.460 133 Y N 1.098 121.417 120.300 0.031 0.000 2.536 133 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 133 Y C 0.266 176.168 175.900 0.004 0.000 1.000 133 Y CA -1.433 56.675 58.100 0.013 0.000 1.051 133 Y CB 1.741 40.190 38.460 -0.018 0.000 1.259 133 Y HN 0.471 nan 8.280 nan 0.000 0.468 134 R N 1.796 122.360 120.500 0.106 0.000 2.476 134 R HA 0.415 4.755 4.340 -0.000 0.000 0.305 134 R C -0.727 175.537 176.300 -0.060 0.000 0.965 134 R CA -0.707 55.334 56.100 -0.098 0.000 0.867 134 R CB 0.634 30.840 30.300 -0.158 0.000 1.176 134 R HN 0.683 nan 8.270 nan 0.000 0.447 135 K N 3.416 123.758 120.400 -0.097 0.000 3.078 135 K HA -0.265 4.055 4.320 -0.000 0.000 0.261 135 K C 0.441 177.036 176.600 -0.008 0.000 0.947 135 K CA 1.101 57.353 56.287 -0.058 0.000 0.702 135 K CB -1.310 31.151 32.500 -0.066 0.000 1.318 135 K HN 1.156 nan 8.250 nan 0.000 0.473 136 G N -1.354 107.463 108.800 0.029 0.000 2.176 136 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 136 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 136 G C 0.083 175.104 174.900 0.201 0.000 0.979 136 G CA 0.120 45.251 45.100 0.051 0.000 0.641 136 G HN 0.815 nan 8.290 nan 0.000 0.530 137 V N -2.095 117.932 119.914 0.188 0.000 2.435 137 V HA 0.766 4.886 4.120 -0.000 0.000 0.290 137 V C 0.504 176.633 176.094 0.058 0.000 1.030 137 V CA -1.326 61.059 62.300 0.142 0.000 0.881 137 V CB 1.761 33.607 31.823 0.039 0.000 0.983 137 V HN 0.360 nan 8.190 nan 0.000 0.445 138 K N 3.386 123.684 120.400 -0.170 0.000 2.447 138 K HA 0.304 4.624 4.320 -0.000 0.000 0.281 138 K C 0.711 177.135 176.600 -0.294 0.000 1.031 138 K CA 0.394 56.324 56.287 -0.595 0.000 1.019 138 K CB 0.621 32.713 32.500 -0.680 0.000 0.918 138 K HN 0.939 nan 8.250 nan 0.000 0.476 139 I N -0.635 119.790 120.570 -0.242 0.000 4.288 139 I HA 0.370 4.540 4.170 -0.000 0.000 0.331 139 I C -0.350 175.693 176.117 -0.124 0.000 1.322 139 I CA -0.359 60.869 61.300 -0.120 0.000 1.149 139 I CB 0.688 38.679 38.000 -0.015 0.000 1.112 139 I HN 0.372 nan 8.210 nan 0.000 0.403 140 D N 1.120 121.413 120.400 -0.178 0.000 2.803 140 D HA 0.441 5.081 4.640 -0.000 0.000 0.218 140 D C -1.507 174.668 176.300 -0.209 0.000 1.245 140 D CA -0.435 53.476 54.000 -0.148 0.000 0.821 140 D CB 2.127 42.888 40.800 -0.065 0.000 1.626 140 D HN 0.078 nan 8.370 nan 0.000 0.487 141 K N 1.456 121.733 120.400 -0.206 0.000 2.426 141 K HA 0.647 4.967 4.320 -0.000 0.000 0.254 141 K C -1.176 175.368 176.600 -0.094 0.000 0.936 141 K CA -0.862 55.300 56.287 -0.207 0.000 0.801 141 K CB 2.049 34.302 32.500 -0.412 0.000 1.139 141 K HN 0.472 nan 8.250 nan 0.000 0.424 142 T N -0.789 113.742 114.554 -0.039 0.000 2.881 142 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 142 T C -0.947 173.564 174.700 -0.314 0.000 1.000 142 T CA -0.978 60.994 62.100 -0.213 0.000 0.978 142 T CB 1.642 70.394 68.868 -0.194 0.000 0.997 142 T HN 0.230 nan 8.240 nan 0.000 0.443 143 D N 1.591 121.723 120.400 -0.448 0.000 2.498 143 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 143 D C -1.240 174.763 176.300 -0.496 0.000 1.070 143 D CA -0.237 53.566 54.000 -0.328 0.000 0.842 143 D CB 1.548 42.258 40.800 -0.150 0.000 1.361 143 D HN 0.585 nan 8.370 nan 0.000 0.484 144 Y N 0.789 121.132 120.300 0.071 0.000 2.391 144 Y HA 0.347 4.897 4.550 -0.000 0.000 0.341 144 Y C 0.140 176.061 175.900 0.034 0.000 0.965 144 Y CA -1.121 57.025 58.100 0.078 0.000 1.067 144 Y CB 1.424 39.972 38.460 0.147 0.000 1.199 144 Y HN 0.076 nan 8.280 nan 0.000 0.450 145 M N 4.007 123.700 119.600 0.154 0.000 2.162 145 M HA 0.193 4.673 4.480 -0.000 0.000 0.356 145 M C 0.741 177.073 176.300 0.054 0.000 1.303 145 M CA -0.339 55.009 55.300 0.080 0.000 1.116 145 M CB 0.694 33.325 32.600 0.052 0.000 1.632 145 M HN 0.720 nan 8.290 nan 0.000 0.469 146 V N 0.370 120.288 119.914 0.008 0.000 3.432 146 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 146 V C 0.621 176.811 176.094 0.159 0.000 1.464 146 V CA 0.549 62.828 62.300 -0.034 0.000 1.046 146 V CB -0.067 31.461 31.823 -0.491 0.000 0.887 146 V HN 1.045 nan 8.190 nan 0.000 0.441 147 G N 0.267 109.150 108.800 0.137 0.000 2.352 147 G HA2 0.143 4.102 3.960 -0.000 0.000 0.324 147 G HA3 0.143 4.102 3.960 -0.000 0.000 0.324 147 G C -0.683 174.244 174.900 0.046 0.000 1.249 147 G CA -0.202 44.911 45.100 0.022 0.000 1.053 147 G HN 0.709 nan 8.290 nan 0.000 0.492 148 S N -0.331 115.256 115.700 -0.189 0.000 2.502 148 S HA 0.753 5.223 4.470 -0.000 0.000 0.304 148 S C -1.483 172.928 174.600 -0.315 0.000 1.097 148 S CA -0.326 57.820 58.200 -0.090 0.000 1.045 148 S CB 1.347 64.508 63.200 -0.065 0.000 1.019 148 S HN 0.577 nan 8.310 nan 0.000 0.481 149 Y N 0.719 120.985 120.300 -0.057 0.000 2.361 149 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 149 Y C 0.748 176.638 175.900 -0.016 0.000 0.965 149 Y CA -0.722 57.283 58.100 -0.159 0.000 1.091 149 Y CB 1.751 40.044 38.460 -0.277 0.000 1.182 149 Y HN 0.784 nan 8.280 nan 0.000 0.450 150 G N 3.431 112.329 108.800 0.164 0.000 2.476 150 G HA2 0.503 4.463 3.960 -0.000 0.000 0.286 150 G HA3 0.503 4.463 3.960 -0.000 0.000 0.286 150 G C -2.804 172.267 174.900 0.285 0.000 1.177 150 G CA -1.739 43.474 45.100 0.189 0.000 0.870 150 G HN 0.308 nan 8.290 nan 0.000 0.528 151 P HA 0.258 nan 4.420 nan 0.000 0.271 151 P C -0.505 176.879 177.300 0.139 0.000 1.216 151 P CA -0.034 63.173 63.100 0.178 0.000 0.776 151 P CB 1.036 32.804 31.700 0.113 0.000 0.881 152 R N 0.400 120.952 120.500 0.086 0.000 2.712 152 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 152 R C 0.245 176.505 176.300 -0.068 0.000 1.032 152 R CA -0.861 55.232 56.100 -0.011 0.000 0.874 152 R CB 0.099 30.361 30.300 -0.062 0.000 1.256 152 R HN 0.185 nan 8.270 nan 0.000 0.468 153 A N 0.686 123.459 122.820 -0.079 0.000 1.898 153 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 153 A C 0.739 178.239 177.584 -0.140 0.000 1.181 153 A CA 1.421 53.407 52.037 -0.086 0.000 0.620 153 A CB -0.514 18.446 19.000 -0.067 0.000 0.819 153 A HN 0.715 nan 8.150 nan 0.000 0.442 154 E N 0.756 120.836 120.200 -0.201 0.000 2.338 154 E HA 0.190 4.539 4.350 -0.000 0.000 0.272 154 E C -0.165 176.200 176.600 -0.392 0.000 1.029 154 E CA -0.362 55.886 56.400 -0.253 0.000 0.872 154 E CB 0.386 29.937 29.700 -0.249 0.000 1.015 154 E HN 0.486 nan 8.360 nan 0.000 0.417 155 E N 2.538 122.548 120.200 -0.315 0.000 2.436 155 E HA -0.048 4.302 4.350 -0.000 0.000 0.262 155 E C -1.104 175.196 176.600 -0.501 0.000 1.063 155 E CA 0.158 56.345 56.400 -0.356 0.000 0.944 155 E CB 0.471 30.030 29.700 -0.234 0.000 0.950 155 E HN 0.347 nan 8.360 nan 0.000 0.444 156 Y N 1.279 121.282 120.300 -0.493 0.000 2.453 156 Y HA 0.332 4.882 4.550 -0.000 0.000 0.326 156 Y C 0.058 175.681 175.900 -0.461 0.000 1.186 156 Y CA -0.424 57.362 58.100 -0.523 0.000 1.200 156 Y CB 1.568 39.468 38.460 -0.933 0.000 1.247 156 Y HN 0.446 nan 8.280 nan 0.000 0.482 157 E N 1.863 122.062 120.200 -0.001 0.000 2.340 157 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 157 E C -1.674 175.027 176.600 0.168 0.000 0.891 157 E CA -0.874 55.506 56.400 -0.034 0.000 0.757 157 E CB 2.376 32.024 29.700 -0.087 0.000 1.231 157 E HN 0.412 nan 8.360 nan 0.000 0.439 158 F N 0.001 119.998 119.950 0.078 0.000 2.603 158 F HA 0.675 5.202 4.527 -0.000 0.000 0.317 158 F C -1.651 174.120 175.800 -0.048 0.000 1.066 158 F CA -1.285 56.751 58.000 0.060 0.000 0.941 158 F CB 1.025 40.101 39.000 0.126 0.000 1.291 158 F HN 0.150 nan 8.300 nan 0.000 0.472 159 L N 2.312 123.636 121.223 0.169 0.000 2.362 159 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 159 L C 0.061 176.967 176.870 0.060 0.000 1.002 159 L CA -0.540 54.315 54.840 0.026 0.000 0.818 159 L CB 2.237 44.297 42.059 0.003 0.000 1.298 159 L HN 1.017 nan 8.230 nan 0.000 0.420 160 T N 0.149 114.674 114.554 -0.049 0.000 2.849 160 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 160 T C -2.466 172.150 174.700 -0.141 0.000 1.004 160 T CA -1.588 60.364 62.100 -0.247 0.000 1.021 160 T CB 0.868 69.575 68.868 -0.268 0.000 1.013 160 T HN 0.269 nan 8.240 nan 0.000 0.527 161 P HA 0.186 nan 4.420 nan 0.000 0.269 161 P C -0.271 176.995 177.300 -0.057 0.000 1.215 161 P CA -0.578 62.500 63.100 -0.038 0.000 0.780 161 P CB 0.209 31.930 31.700 0.036 0.000 0.898 162 V N 2.395 122.278 119.914 -0.053 0.000 2.694 162 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 162 V C 0.925 176.939 176.094 -0.134 0.000 1.054 162 V CA 0.858 63.102 62.300 -0.093 0.000 1.161 162 V CB -0.582 31.211 31.823 -0.049 0.000 0.916 162 V HN 0.705 nan 8.190 nan 0.000 0.490 163 E N 3.428 123.458 120.200 -0.283 0.000 2.445 163 E HA 0.715 5.065 4.350 -0.000 0.000 0.273 163 E C -1.208 175.208 176.600 -0.307 0.000 0.961 163 E CA -1.107 55.118 56.400 -0.292 0.000 0.807 163 E CB 2.407 31.905 29.700 -0.337 0.000 1.362 163 E HN 0.579 nan 8.360 nan 0.000 0.453 164 E N 0.010 120.127 120.200 -0.137 0.000 2.199 164 E HA 0.501 4.851 4.350 -0.000 0.000 0.269 164 E C -1.013 175.649 176.600 0.102 0.000 0.899 164 E CA -1.025 55.380 56.400 0.009 0.000 0.772 164 E CB 2.064 31.771 29.700 0.012 0.000 1.155 164 E HN 0.607 nan 8.360 nan 0.000 0.408 165 A N 4.473 127.431 122.820 0.230 0.000 2.445 165 A HA 0.293 4.613 4.320 -0.000 0.000 0.242 165 A C -2.079 175.522 177.584 0.028 0.000 1.075 165 A CA -0.885 51.241 52.037 0.148 0.000 0.777 165 A CB -0.228 18.816 19.000 0.072 0.000 1.013 165 A HN 0.357 nan 8.150 nan 0.000 0.493 166 P HA 0.336 nan 4.420 nan 0.000 0.274 166 P C -0.786 176.514 177.300 -0.001 0.000 1.256 166 P CA -0.285 62.806 63.100 -0.015 0.000 0.795 166 P CB 0.793 32.478 31.700 -0.025 0.000 1.038 167 K N -0.599 119.807 120.400 0.010 0.000 2.477 167 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 167 K C -0.937 175.672 176.600 0.015 0.000 0.952 167 K CA -0.335 55.955 56.287 0.005 0.000 0.826 167 K CB 1.507 34.006 32.500 -0.002 0.000 1.331 167 K HN 0.876 nan 8.250 nan 0.000 0.437 168 G N 2.610 111.416 108.800 0.011 0.000 2.617 168 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 168 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 168 G C 0.133 175.044 174.900 0.018 0.000 1.214 168 G CA -0.161 44.947 45.100 0.013 0.000 0.796 168 G HN 0.595 nan 8.290 nan 0.000 0.654 169 M N 0.674 120.281 119.600 0.012 0.000 2.106 169 M HA -0.034 4.446 4.480 -0.000 0.000 0.259 169 M C 2.355 178.664 176.300 0.015 0.000 1.068 169 M CA 2.036 57.343 55.300 0.010 0.000 1.100 169 M CB -0.770 31.833 32.600 0.005 0.000 1.351 169 M HN 0.617 nan 8.290 nan 0.000 0.404 170 L N -0.311 120.922 121.223 0.018 0.000 2.465 170 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 170 L C 2.249 179.143 176.870 0.040 0.000 1.145 170 L CA 0.635 55.487 54.840 0.019 0.000 0.834 170 L CB -0.684 41.385 42.059 0.016 0.000 0.944 170 L HN 0.347 nan 8.230 nan 0.000 0.451 171 A N -0.596 122.264 122.820 0.067 0.000 2.220 171 A HA 0.126 4.445 4.320 -0.000 0.000 0.211 171 A C 1.135 178.830 177.584 0.185 0.000 1.176 171 A CA -0.208 51.915 52.037 0.143 0.000 0.834 171 A CB 0.062 19.135 19.000 0.122 0.000 0.868 171 A HN 0.192 nan 8.150 nan 0.000 0.488 172 R N -0.594 119.964 120.500 0.096 0.000 2.679 172 R HA 0.471 4.811 4.340 -0.000 0.000 0.269 172 R C 0.819 177.155 176.300 0.060 0.000 1.076 172 R CA 0.896 57.049 56.100 0.088 0.000 1.160 172 R CB 0.287 30.608 30.300 0.035 0.000 1.054 172 R HN 0.579 nan 8.270 nan 0.000 0.507 173 G N 0.086 108.925 108.800 0.065 0.000 2.396 173 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.254 173 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.254 173 G C -0.947 173.964 174.900 0.018 0.000 1.248 173 G CA -0.377 44.724 45.100 0.002 0.000 1.033 173 G HN 0.717 nan 8.290 nan 0.000 0.502 174 S N -0.824 114.821 115.700 -0.092 0.000 2.578 174 S HA 0.811 5.280 4.470 -0.000 0.000 0.283 174 S C -0.933 173.519 174.600 -0.247 0.000 1.195 174 S CA -0.445 57.728 58.200 -0.045 0.000 1.050 174 S CB 1.717 64.897 63.200 -0.033 0.000 1.012 174 S HN 0.992 nan 8.310 nan 0.000 0.511 175 Y N 0.612 120.894 120.300 -0.029 0.000 2.442 175 Y HA 0.551 5.101 4.550 -0.000 0.000 0.344 175 Y C 0.411 176.260 175.900 -0.085 0.000 0.976 175 Y CA -0.716 57.362 58.100 -0.037 0.000 1.040 175 Y CB 2.352 40.788 38.460 -0.040 0.000 1.228 175 Y HN 0.943 nan 8.280 nan 0.000 0.451 176 S N 2.866 118.601 115.700 0.059 0.000 2.565 176 S HA 0.859 5.329 4.470 -0.000 0.000 0.290 176 S C -0.882 173.680 174.600 -0.063 0.000 1.150 176 S CA -0.675 57.492 58.200 -0.055 0.000 1.058 176 S CB 1.213 64.356 63.200 -0.095 0.000 1.032 176 S HN 0.536 nan 8.310 nan 0.000 0.510 177 I N 1.668 122.056 120.570 -0.302 0.000 2.447 177 I HA 0.371 4.540 4.170 -0.000 0.000 0.287 177 I C -0.463 175.511 176.117 -0.239 0.000 1.023 177 I CA -0.636 60.444 61.300 -0.367 0.000 1.083 177 I CB 2.032 39.447 38.000 -0.975 0.000 1.245 177 I HN 0.565 nan 8.210 nan 0.000 0.434 178 K N 4.703 125.090 120.400 -0.022 0.000 2.240 178 K HA 0.547 4.867 4.320 -0.000 0.000 0.271 178 K C -0.680 175.813 176.600 -0.178 0.000 1.018 178 K CA -0.399 55.853 56.287 -0.058 0.000 0.874 178 K CB 1.791 34.310 32.500 0.032 0.000 1.098 178 K HN 0.451 nan 8.250 nan 0.000 0.458 179 S N 2.433 117.915 115.700 -0.362 0.000 2.501 179 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 179 S C -0.528 173.695 174.600 -0.628 0.000 1.096 179 S CA -0.828 56.996 58.200 -0.627 0.000 1.063 179 S CB 1.218 63.771 63.200 -1.078 0.000 1.042 179 S HN 0.452 nan 8.310 nan 0.000 0.494 180 R N 1.284 121.541 120.500 -0.406 0.000 2.621 180 R HA 0.455 4.795 4.340 -0.000 0.000 0.284 180 R C -1.702 174.741 176.300 0.239 0.000 0.998 180 R CA -0.514 55.539 56.100 -0.079 0.000 0.895 180 R CB 2.040 32.279 30.300 -0.101 0.000 1.195 180 R HN 0.637 nan 8.270 nan 0.000 0.450 181 F N 1.851 121.960 119.950 0.264 0.000 2.477 181 F HA 0.495 5.021 4.527 -0.000 0.000 0.335 181 F C -0.326 175.621 175.800 0.245 0.000 1.130 181 F CA -0.227 57.982 58.000 0.348 0.000 0.948 181 F CB 1.930 41.205 39.000 0.458 0.000 1.154 181 F HN 0.442 nan 8.300 nan 0.000 0.439 182 T N 3.104 117.580 114.554 -0.130 0.000 2.654 182 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 182 T C -1.724 172.827 174.700 -0.247 0.000 1.062 182 T CA -0.293 61.688 62.100 -0.198 0.000 1.041 182 T CB 1.535 70.334 68.868 -0.114 0.000 1.417 182 T HN 0.780 nan 8.240 nan 0.000 0.510 183 D N -0.784 119.514 120.400 -0.171 0.000 2.825 183 D HA 0.360 4.999 4.640 -0.000 0.000 0.327 183 D C 0.140 176.400 176.300 -0.066 0.000 1.277 183 D CA -0.411 53.530 54.000 -0.098 0.000 0.950 183 D CB -0.193 40.605 40.800 -0.003 0.000 1.438 183 D HN 0.329 nan 8.370 nan 0.000 0.526 184 D N -0.763 119.617 120.400 -0.033 0.000 2.221 184 D HA -0.091 4.548 4.640 -0.000 0.000 0.204 184 D C 0.461 176.744 176.300 -0.029 0.000 0.982 184 D CA 1.076 55.062 54.000 -0.023 0.000 0.857 184 D CB -0.033 40.763 40.800 -0.007 0.000 0.934 184 D HN 0.333 nan 8.370 nan 0.000 0.475 185 D N 0.012 120.390 120.400 -0.036 0.000 2.340 185 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 185 D C 0.626 176.886 176.300 -0.067 0.000 1.039 185 D CA 0.078 54.053 54.000 -0.042 0.000 0.866 185 D CB 0.270 41.051 40.800 -0.032 0.000 0.913 185 D HN 0.187 nan 8.370 nan 0.000 0.523 186 K N -0.230 120.118 120.400 -0.087 0.000 3.209 186 K HA -0.126 4.194 4.320 -0.000 0.000 0.289 186 K C -0.293 176.218 176.600 -0.149 0.000 1.191 186 K CA 0.434 56.661 56.287 -0.100 0.000 0.851 186 K CB -2.185 30.277 32.500 -0.063 0.000 1.242 186 K HN 0.145 nan 8.250 nan 0.000 0.480 187 T N 1.512 115.923 114.554 -0.238 0.000 2.928 187 T HA -0.022 4.328 4.350 -0.000 0.000 0.305 187 T C 0.255 174.713 174.700 -0.404 0.000 1.035 187 T CA -0.029 61.864 62.100 -0.345 0.000 1.145 187 T CB 0.690 69.227 68.868 -0.553 0.000 0.963 187 T HN 0.092 nan 8.240 nan 0.000 0.545 188 D N 1.531 121.795 120.400 -0.228 0.000 2.517 188 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 188 D C 1.224 177.499 176.300 -0.042 0.000 1.158 188 D CA -0.233 53.707 54.000 -0.100 0.000 0.992 188 D CB 0.015 40.809 40.800 -0.010 0.000 1.058 188 D HN 0.506 nan 8.370 nan 0.000 0.516 189 H N 1.964 121.081 119.070 0.079 0.000 2.321 189 H HA 0.050 4.605 4.556 -0.000 0.000 0.300 189 H C 0.393 175.860 175.328 0.233 0.000 1.087 189 H CA 0.814 56.942 56.048 0.134 0.000 1.319 189 H CB 0.300 30.127 29.762 0.108 0.000 1.379 189 H HN 0.296 nan 8.280 nan 0.000 0.501 190 L N -0.519 120.983 121.223 0.464 0.000 2.591 190 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 190 L C -1.141 176.073 176.870 0.573 0.000 0.935 190 L CA -0.267 54.858 54.840 0.476 0.000 0.873 190 L CB 2.300 44.635 42.059 0.459 0.000 1.397 190 L HN -0.164 nan 8.230 nan 0.000 0.414 191 S N 2.718 118.698 115.700 0.467 0.000 2.500 191 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 191 S C -1.646 173.271 174.600 0.529 0.000 1.092 191 S CA -0.409 58.007 58.200 0.361 0.000 1.030 191 S CB 1.190 64.489 63.200 0.165 0.000 1.031 191 S HN 0.638 nan 8.310 nan 0.000 0.483 192 W N 1.466 122.898 121.300 0.220 0.000 3.074 192 W HA 0.769 5.429 4.660 -0.000 0.000 0.332 192 W C -1.482 175.236 176.519 0.332 0.000 1.253 192 W CA -0.772 56.730 57.345 0.260 0.000 1.180 192 W CB 0.727 30.363 29.460 0.293 0.000 1.445 192 W HN 0.590 nan 8.180 nan 0.000 0.573 193 E N 2.632 123.107 120.200 0.458 0.000 2.234 193 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 193 E C -0.977 175.938 176.600 0.525 0.000 0.877 193 E CA -0.755 55.832 56.400 0.311 0.000 0.758 193 E CB 1.696 31.473 29.700 0.129 0.000 1.170 193 E HN 0.609 nan 8.360 nan 0.000 0.415 194 W N 2.186 123.591 121.300 0.175 0.000 3.018 194 W HA 0.571 5.231 4.660 -0.000 0.000 0.352 194 W C -1.688 174.887 176.519 0.093 0.000 1.230 194 W CA -1.014 56.424 57.345 0.154 0.000 1.162 194 W CB 0.202 29.788 29.460 0.210 0.000 1.483 194 W HN 0.470 nan 8.180 nan 0.000 0.584 195 N N 0.430 119.185 118.700 0.091 0.000 2.284 195 N HA 0.637 5.377 4.740 -0.000 0.000 0.289 195 N C -1.856 173.681 175.510 0.045 0.000 1.179 195 N CA -0.616 52.406 53.050 -0.046 0.000 0.774 195 N CB 2.354 40.843 38.487 0.004 0.000 1.548 195 N HN 0.147 nan 8.380 nan 0.000 0.473 196 L N 0.851 122.100 121.223 0.044 0.000 2.346 196 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 196 L C -0.511 176.454 176.870 0.159 0.000 1.007 196 L CA -0.374 54.549 54.840 0.137 0.000 0.818 196 L CB 1.818 43.914 42.059 0.061 0.000 1.284 196 L HN 0.627 nan 8.230 nan 0.000 0.424 197 T N 4.359 119.001 114.554 0.147 0.000 2.815 197 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 197 T C -0.193 174.565 174.700 0.096 0.000 1.000 197 T CA -0.363 61.813 62.100 0.127 0.000 0.958 197 T CB 0.881 69.804 68.868 0.091 0.000 0.944 197 T HN 0.133 nan 8.240 nan 0.000 0.442 198 I N 4.432 125.072 120.570 0.117 0.000 2.325 198 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 198 I C 0.509 176.632 176.117 0.009 0.000 1.019 198 I CA -0.574 60.753 61.300 0.044 0.000 1.302 198 I CB 0.476 38.532 38.000 0.093 0.000 1.401 198 I HN 0.390 nan 8.210 nan 0.000 0.485 199 R N 5.047 125.507 120.500 -0.066 0.000 2.888 199 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 199 R C 0.919 177.145 176.300 -0.123 0.000 1.020 199 R CA -0.917 55.139 56.100 -0.074 0.000 0.963 199 R CB 1.408 31.670 30.300 -0.063 0.000 1.197 199 R HN 0.459 nan 8.270 nan 0.000 0.481 200 R N 0.134 120.584 120.500 -0.083 0.000 2.152 200 R HA -0.098 4.241 4.340 -0.000 0.000 0.232 200 R C -0.070 176.146 176.300 -0.139 0.000 1.117 200 R CA 1.504 57.549 56.100 -0.091 0.000 0.981 200 R CB 0.030 30.303 30.300 -0.045 0.000 0.870 200 R HN 0.549 nan 8.270 nan 0.000 0.451 201 D N -3.473 116.838 120.400 -0.149 0.000 2.583 201 D HA 0.106 4.746 4.640 -0.000 0.000 0.248 201 D C -0.401 175.820 176.300 -0.132 0.000 1.209 201 D CA -0.730 53.186 54.000 -0.140 0.000 0.848 201 D CB 0.600 41.396 40.800 -0.007 0.000 1.431 201 D HN -0.135 nan 8.370 nan 0.000 0.436 202 W N 0.900 122.214 121.300 0.023 0.000 2.467 202 W HA 0.094 4.754 4.660 -0.000 0.000 0.275 202 W C 1.863 178.398 176.519 0.027 0.000 1.239 202 W CA 0.964 58.324 57.345 0.024 0.000 1.266 202 W CB 0.258 29.729 29.460 0.018 0.000 1.112 202 W HN 0.464 nan 8.180 nan 0.000 0.576 203 K N -2.044 118.492 120.400 0.228 0.000 2.585 203 K HA 0.285 4.605 4.320 -0.000 0.000 0.210 203 K C -0.539 176.115 176.600 0.090 0.000 1.504 203 K CA 0.272 56.647 56.287 0.145 0.000 1.029 203 K CB 0.796 33.373 32.500 0.128 0.000 1.332 203 K HN -0.166 nan 8.250 nan 0.000 0.569 204 D N 0.000 120.448 120.400 0.079 0.000 6.856 204 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 204 D CA 0.000 54.031 54.000 0.052 0.000 0.868 204 D CB 0.000 40.824 40.800 0.040 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683