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 2p52_1_A DATA FIRST_RESID 92 DATA SEQUENCE SFVPSQKTYQ GNYGFHLGFL QSGTAKSVMC TYSPPLNKLF CQLAKTCPVQ DATA SEQUENCE LWVSATPPAG SRVRAMAIYK KSQHMTEVVR RcPHHERCSD GDGLAPPQHL DATA SEQUENCE IRVEGNLYPE YLEDRQTFRH SVVVPYEPPE AGSEYTTIHY KYMCNSScMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRDSFEVRV CACPGRDRRT EEENFR 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 92 S HA 0.000 nan 4.470 nan 0.000 0.327 92 S C 0.000 174.679 174.600 0.131 0.000 1.055 92 S CA 0.000 58.282 58.200 0.138 0.000 1.107 92 S CB 0.000 63.279 63.200 0.132 0.000 0.593 93 F N 5.315 125.275 119.950 0.017 0.000 2.623 93 F HA 0.301 4.828 4.527 0.000 0.000 0.386 93 F C 0.106 175.910 175.800 0.006 0.000 1.068 93 F CA 0.497 58.501 58.000 0.006 0.000 1.265 93 F CB 0.493 39.488 39.000 -0.009 0.000 1.026 93 F HN 0.374 nan 8.300 nan 0.000 0.568 94 V N 8.625 128.105 119.914 -0.724 0.000 2.432 94 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 94 V C -1.815 173.889 176.094 -0.650 0.000 1.046 94 V CA -1.488 60.500 62.300 -0.520 0.000 0.945 94 V CB 0.551 32.164 31.823 -0.350 0.000 0.992 94 V HN 0.672 nan 8.190 nan 0.000 0.471 95 P HA 0.121 nan 4.420 nan 0.000 0.272 95 P C -0.060 177.170 177.300 -0.116 0.000 1.223 95 P CA -0.006 63.026 63.100 -0.114 0.000 0.784 95 P CB 0.509 32.192 31.700 -0.027 0.000 0.923 96 S N 0.920 116.598 115.700 -0.038 0.000 2.562 96 S HA 0.042 4.512 4.470 -0.000 0.000 0.281 96 S C 0.654 175.251 174.600 -0.005 0.000 1.333 96 S CA -0.178 58.009 58.200 -0.022 0.000 1.052 96 S CB -0.087 63.122 63.200 0.015 0.000 0.884 96 S HN 0.550 nan 8.310 nan 0.000 0.506 97 Q N 2.044 121.842 119.800 -0.003 0.000 2.135 97 Q HA 0.355 4.695 4.340 -0.000 0.000 0.222 97 Q C -0.336 175.692 176.000 0.047 0.000 0.808 97 Q CA -0.638 55.175 55.803 0.016 0.000 1.049 97 Q CB 0.080 28.814 28.738 -0.007 0.000 1.168 97 Q HN 0.370 nan 8.270 nan 0.000 0.483 98 K N 2.167 122.598 120.400 0.052 0.000 2.383 98 K HA 0.123 4.443 4.320 -0.000 0.000 0.286 98 K C -0.687 175.992 176.600 0.131 0.000 1.051 98 K CA 0.262 56.593 56.287 0.074 0.000 0.974 98 K CB 0.688 33.219 32.500 0.052 0.000 0.968 98 K HN 0.068 nan 8.250 nan 0.000 0.475 99 T N 4.942 119.580 114.554 0.139 0.000 2.902 99 T HA 0.023 4.373 4.350 -0.000 0.000 0.301 99 T C -0.955 173.901 174.700 0.259 0.000 1.012 99 T CA 0.432 62.642 62.100 0.184 0.000 1.151 99 T CB -0.062 68.889 68.868 0.138 0.000 0.946 99 T HN 0.455 nan 8.240 nan 0.000 0.542 100 Y N 2.484 122.864 120.300 0.134 0.000 2.344 100 Y HA 0.256 4.806 4.550 -0.000 0.000 0.328 100 Y C 0.866 176.877 175.900 0.184 0.000 1.067 100 Y CA -0.917 57.259 58.100 0.127 0.000 1.247 100 Y CB 0.785 39.309 38.460 0.107 0.000 1.113 100 Y HN 0.667 nan 8.280 nan 0.000 0.465 101 Q N 4.014 123.740 119.800 -0.124 0.000 2.167 101 Q HA 0.156 4.495 4.340 -0.000 0.000 0.202 101 Q C 1.240 177.059 176.000 -0.303 0.000 0.970 101 Q CA 1.029 56.781 55.803 -0.084 0.000 0.855 101 Q CB 0.074 28.792 28.738 -0.034 0.000 0.911 101 Q HN 1.033 nan 8.270 nan 0.000 0.438 102 G N 1.006 109.278 108.800 -0.880 0.000 2.697 102 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.240 102 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.240 102 G C -0.083 174.617 174.900 -0.334 0.000 1.346 102 G CA 0.138 44.721 45.100 -0.862 0.000 0.887 102 G HN 0.445 nan 8.290 nan 0.000 0.569 103 N N -1.080 117.452 118.700 -0.280 0.000 2.381 103 N HA -0.003 4.736 4.740 -0.000 0.000 0.182 103 N C 1.302 176.481 175.510 -0.551 0.000 1.025 103 N CA 1.500 54.306 53.050 -0.407 0.000 0.888 103 N CB -0.043 38.125 38.487 -0.532 0.000 0.965 103 N HN 0.498 nan 8.380 nan 0.000 0.438 104 Y N -0.442 119.836 120.300 -0.037 0.000 2.555 104 Y HA 0.314 4.864 4.550 -0.000 0.000 0.259 104 Y C 1.393 177.331 175.900 0.065 0.000 1.179 104 Y CA -0.512 57.590 58.100 0.002 0.000 1.230 104 Y CB 0.321 38.762 38.460 -0.032 0.000 1.146 104 Y HN -0.062 nan 8.280 nan 0.000 0.526 105 G N 1.151 110.024 108.800 0.120 0.000 2.341 105 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.292 105 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.292 105 G C -0.008 175.073 174.900 0.302 0.000 1.021 105 G CA 0.010 45.205 45.100 0.158 0.000 0.905 105 G HN 0.378 nan 8.290 nan 0.000 0.508 106 F N 3.431 123.459 119.950 0.130 0.000 2.538 106 F HA 0.545 5.072 4.527 -0.000 0.000 0.371 106 F C 0.909 176.837 175.800 0.213 0.000 1.087 106 F CA 0.101 58.179 58.000 0.129 0.000 1.250 106 F CB 0.464 39.504 39.000 0.065 0.000 1.110 106 F HN 0.550 nan 8.300 nan 0.000 0.570 107 H N 5.049 123.674 119.070 -0.742 0.000 2.967 107 H HA 0.438 4.994 4.556 -0.000 0.000 0.318 107 H C -1.771 173.233 175.328 -0.540 0.000 1.375 107 H CA -1.248 54.446 56.048 -0.590 0.000 1.132 107 H CB 0.622 30.235 29.762 -0.249 0.000 1.848 107 H HN 0.635 nan 8.280 nan 0.000 0.524 108 L N 0.390 121.446 121.223 -0.279 0.000 2.387 108 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 108 L C 0.804 177.525 176.870 -0.249 0.000 1.059 108 L CA -0.511 54.156 54.840 -0.289 0.000 0.801 108 L CB 1.671 43.588 42.059 -0.237 0.000 1.223 108 L HN 0.897 nan 8.230 nan 0.000 0.456 109 G N 0.176 108.703 108.800 -0.456 0.000 2.690 109 G HA2 0.741 4.701 3.960 -0.000 0.000 0.293 109 G HA3 0.741 4.701 3.960 -0.000 0.000 0.293 109 G C -1.854 172.535 174.900 -0.853 0.000 1.399 109 G CA -0.313 44.566 45.100 -0.368 0.000 0.890 109 G HN 0.250 nan 8.290 nan 0.000 0.485 110 F N -0.146 119.604 119.950 -0.333 0.000 2.581 110 F HA 0.464 4.991 4.527 0.000 0.000 0.311 110 F C 0.328 176.035 175.800 -0.155 0.000 1.113 110 F CA -0.793 57.004 58.000 -0.338 0.000 0.935 110 F CB 1.990 40.618 39.000 -0.620 0.000 1.232 110 F HN 0.252 nan 8.300 nan 0.000 0.445 111 L N 2.072 123.322 121.223 0.044 0.000 2.483 111 L HA 0.123 4.463 4.340 -0.000 0.000 0.275 111 L C 0.391 177.334 176.870 0.121 0.000 1.220 111 L CA -0.033 54.843 54.840 0.059 0.000 0.833 111 L CB 0.445 42.538 42.059 0.057 0.000 1.102 111 L HN 0.644 nan 8.230 nan 0.000 0.490 112 Q N 0.681 120.541 119.800 0.101 0.000 2.337 112 Q HA 0.118 4.458 4.340 -0.000 0.000 0.255 112 Q C 0.136 176.187 176.000 0.084 0.000 0.997 112 Q CA -0.124 55.739 55.803 0.099 0.000 0.925 112 Q CB 0.888 29.672 28.738 0.076 0.000 1.212 112 Q HN 0.670 nan 8.270 nan 0.000 0.436 113 S N 2.275 118.028 115.700 0.088 0.000 2.523 113 S HA 0.313 4.783 4.470 -0.000 0.000 0.217 113 S C 0.386 175.014 174.600 0.047 0.000 0.996 113 S CA 0.215 58.459 58.200 0.073 0.000 0.921 113 S CB 0.666 63.921 63.200 0.091 0.000 0.829 113 S HN 1.041 nan 8.310 nan 0.000 0.495 114 G N 1.779 110.599 108.800 0.033 0.000 2.782 114 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.228 114 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.228 114 G C 0.113 175.006 174.900 -0.011 0.000 1.372 114 G CA -0.089 45.016 45.100 0.009 0.000 0.862 114 G HN 0.646 nan 8.290 nan 0.000 0.547 115 T N -2.322 112.214 114.554 -0.029 0.000 3.331 115 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 115 T C 0.783 175.459 174.700 -0.039 0.000 1.010 115 T CA 1.207 63.275 62.100 -0.055 0.000 0.928 115 T CB 0.465 69.279 68.868 -0.090 0.000 1.154 115 T HN 2.177 nan 8.240 nan 0.000 0.516 116 A N 1.591 124.401 122.820 -0.017 0.000 2.462 116 A HA 0.370 4.690 4.320 -0.000 0.000 0.243 116 A C 1.349 178.928 177.584 -0.009 0.000 1.076 116 A CA -0.450 51.581 52.037 -0.010 0.000 0.773 116 A CB 0.325 19.326 19.000 0.002 0.000 1.010 116 A HN 0.509 nan 8.150 nan 0.000 0.493 117 K N 1.151 121.546 120.400 -0.009 0.000 2.360 117 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 117 K C 1.719 178.324 176.600 0.007 0.000 1.046 117 K CA 1.369 57.653 56.287 -0.005 0.000 0.940 117 K CB 0.037 32.534 32.500 -0.004 0.000 0.748 117 K HN 0.602 nan 8.250 nan 0.000 0.465 118 S N 0.579 116.286 115.700 0.011 0.000 2.528 118 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 118 S C 0.473 175.090 174.600 0.028 0.000 0.985 118 S CA -0.275 57.937 58.200 0.019 0.000 0.914 118 S CB 0.222 63.433 63.200 0.018 0.000 0.776 118 S HN -0.057 nan 8.310 nan 0.000 0.526 119 V N 3.565 123.495 119.914 0.027 0.000 2.529 119 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 119 V C 1.153 177.281 176.094 0.056 0.000 1.028 119 V CA 0.552 62.876 62.300 0.041 0.000 1.074 119 V CB 0.721 32.566 31.823 0.035 0.000 0.958 119 V HN 0.536 nan 8.190 nan 0.000 0.481 120 M N 3.958 123.600 119.600 0.070 0.000 2.514 120 M HA 0.117 4.597 4.480 -0.000 0.000 0.258 120 M C 0.458 176.826 176.300 0.113 0.000 1.119 120 M CA 0.512 55.863 55.300 0.085 0.000 1.111 120 M CB 0.249 32.898 32.600 0.083 0.000 1.390 120 M HN 0.865 nan 8.290 nan 0.000 0.475 121 C N -2.431 116.942 119.300 0.121 0.000 2.931 121 C HA 0.776 5.236 4.460 -0.000 0.000 0.370 121 C C -0.432 174.647 174.990 0.148 0.000 1.071 121 C CA -0.962 58.148 59.018 0.153 0.000 1.266 121 C CB 1.063 28.910 27.740 0.179 0.000 1.691 121 C HN 0.227 nan 8.230 nan 0.000 0.511 122 T N 1.774 116.432 114.554 0.172 0.000 2.956 122 T HA 0.608 4.957 4.350 -0.000 0.000 0.312 122 T C -1.895 172.933 174.700 0.214 0.000 1.151 122 T CA -0.100 62.093 62.100 0.156 0.000 1.024 122 T CB 1.512 70.423 68.868 0.072 0.000 1.140 122 T HN 1.045 nan 8.240 nan 0.000 0.473 123 Y N 3.187 123.488 120.300 0.001 0.000 2.360 123 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 123 Y C -0.067 175.788 175.900 -0.076 0.000 1.039 123 Y CA -0.654 57.366 58.100 -0.133 0.000 1.109 123 Y CB 1.743 39.953 38.460 -0.416 0.000 1.201 123 Y HN 0.545 nan 8.280 nan 0.000 0.458 124 S N 8.050 123.319 115.700 -0.719 0.000 2.420 124 S HA 0.376 4.846 4.470 -0.000 0.000 0.313 124 S C -2.122 171.903 174.600 -0.959 0.000 1.079 124 S CA -1.715 56.138 58.200 -0.580 0.000 1.104 124 S CB 1.000 64.070 63.200 -0.216 0.000 0.969 124 S HN 0.655 nan 8.310 nan 0.000 0.471 125 P HA -0.012 nan 4.420 nan 0.000 0.215 125 P C -1.585 175.556 177.300 -0.264 0.000 1.157 125 P CA 1.077 63.979 63.100 -0.331 0.000 0.868 125 P CB -0.641 31.023 31.700 -0.060 0.000 0.788 126 P HA -0.083 nan 4.420 nan 0.000 0.218 126 P C 1.080 178.112 177.300 -0.447 0.000 1.148 126 P CA 1.253 64.198 63.100 -0.259 0.000 0.822 126 P CB -0.330 31.244 31.700 -0.210 0.000 0.784 127 L N -2.658 118.290 121.223 -0.459 0.000 2.616 127 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 127 L C 0.427 177.119 176.870 -0.296 0.000 1.110 127 L CA -0.113 54.467 54.840 -0.433 0.000 0.884 127 L CB -0.809 41.049 42.059 -0.335 0.000 1.115 127 L HN -0.013 nan 8.230 nan 0.000 0.481 128 N N 2.074 120.577 118.700 -0.328 0.000 2.705 128 N HA -0.264 4.476 4.740 -0.000 0.000 0.255 128 N C -0.221 175.220 175.510 -0.115 0.000 1.008 128 N CA 0.821 53.778 53.050 -0.155 0.000 0.742 128 N CB -0.683 37.831 38.487 0.046 0.000 0.906 128 N HN 0.459 nan 8.380 nan 0.000 0.541 129 K N 0.647 120.822 120.400 -0.376 0.000 2.482 129 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 129 K C -1.362 175.057 176.600 -0.301 0.000 0.936 129 K CA -0.993 55.121 56.287 -0.288 0.000 0.791 129 K CB 0.899 33.165 32.500 -0.389 0.000 1.213 129 K HN 0.129 nan 8.250 nan 0.000 0.428 130 L N 4.855 125.977 121.223 -0.167 0.000 2.275 130 L HA 0.527 4.866 4.340 -0.000 0.000 0.288 130 L C -1.693 175.015 176.870 -0.269 0.000 1.046 130 L CA 0.041 54.840 54.840 -0.068 0.000 0.805 130 L CB 0.471 42.571 42.059 0.067 0.000 1.193 130 L HN 0.503 nan 8.230 nan 0.000 0.426 131 F N 4.880 124.812 119.950 -0.030 0.000 2.444 131 F HA 0.621 5.148 4.527 0.000 0.000 0.342 131 F C 0.279 176.082 175.800 0.006 0.000 1.121 131 F CA -0.466 57.516 58.000 -0.030 0.000 0.997 131 F CB 1.321 40.298 39.000 -0.038 0.000 1.130 131 F HN 0.712 nan 8.300 nan 0.000 0.454 132 C N 1.018 120.400 119.300 0.136 0.000 3.173 132 C HA 0.661 5.121 4.460 -0.000 0.000 0.310 132 C C -0.804 174.254 174.990 0.113 0.000 1.306 132 C CA -1.120 57.978 59.018 0.134 0.000 1.426 132 C CB 1.263 29.092 27.740 0.147 0.000 1.800 132 C HN 0.834 nan 8.230 nan 0.000 0.470 133 Q N 0.689 120.560 119.800 0.117 0.000 2.312 133 Q HA 0.471 4.811 4.340 -0.000 0.000 0.236 133 Q C -0.313 175.749 176.000 0.103 0.000 0.965 133 Q CA -0.662 55.198 55.803 0.096 0.000 0.894 133 Q CB 1.144 29.933 28.738 0.084 0.000 1.225 133 Q HN 0.711 nan 8.270 nan 0.000 0.478 134 L N 1.743 123.012 121.223 0.077 0.000 2.540 134 L HA 0.028 4.368 4.340 -0.000 0.000 0.276 134 L C 0.421 177.335 176.870 0.075 0.000 1.212 134 L CA 1.701 56.579 54.840 0.063 0.000 0.893 134 L CB -0.141 41.928 42.059 0.018 0.000 1.138 134 L HN 0.877 nan 8.230 nan 0.000 0.491 135 A N 2.544 125.418 122.820 0.091 0.000 2.945 135 A HA -0.208 4.111 4.320 -0.000 0.000 0.263 135 A C 0.678 178.322 177.584 0.100 0.000 1.293 135 A CA 1.291 53.379 52.037 0.086 0.000 0.944 135 A CB -2.084 16.947 19.000 0.052 0.000 1.093 135 A HN 0.610 nan 8.150 nan 0.000 0.786 136 K N 1.375 121.853 120.400 0.129 0.000 2.143 136 K HA 0.474 4.794 4.320 -0.000 0.000 0.272 136 K C 0.671 177.370 176.600 0.164 0.000 1.001 136 K CA 0.398 56.760 56.287 0.126 0.000 0.915 136 K CB 0.976 33.549 32.500 0.121 0.000 1.047 136 K HN 0.673 nan 8.250 nan 0.000 0.458 137 T N -1.209 113.427 114.554 0.136 0.000 2.916 137 T HA 0.186 4.536 4.350 -0.000 0.000 0.303 137 T C 0.240 175.078 174.700 0.229 0.000 1.025 137 T CA -0.600 61.601 62.100 0.168 0.000 1.142 137 T CB -0.146 68.783 68.868 0.101 0.000 0.947 137 T HN 0.415 nan 8.240 nan 0.000 0.544 138 C N 6.860 126.336 119.300 0.292 0.000 2.316 138 C HA 0.484 4.944 4.460 -0.000 0.000 0.324 138 C C -2.135 173.005 174.990 0.250 0.000 1.226 138 C CA -1.556 57.648 59.018 0.310 0.000 1.450 138 C CB 0.634 28.633 27.740 0.433 0.000 2.123 138 C HN 0.733 nan 8.230 nan 0.000 0.454 139 P HA 0.262 nan 4.420 nan 0.000 0.282 139 P C -0.761 176.475 177.300 -0.106 0.000 1.274 139 P CA 0.307 63.373 63.100 -0.057 0.000 0.770 139 P CB 1.157 32.858 31.700 0.001 0.000 0.867 140 V N 5.050 124.838 119.914 -0.211 0.000 2.495 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 140 V C 0.423 176.284 176.094 -0.388 0.000 1.031 140 V CA -0.592 61.490 62.300 -0.362 0.000 0.871 140 V CB 1.719 33.500 31.823 -0.069 0.000 0.988 140 V HN 0.478 nan 8.190 nan 0.000 0.432 141 Q N 4.279 123.747 119.800 -0.553 0.000 2.235 141 Q HA 0.650 4.990 4.340 -0.000 0.000 0.250 141 Q C -1.173 174.684 176.000 -0.238 0.000 0.909 141 Q CA -0.407 55.166 55.803 -0.385 0.000 0.910 141 Q CB 1.991 30.425 28.738 -0.505 0.000 1.223 141 Q HN 0.574 nan 8.270 nan 0.000 0.432 142 L N 2.255 123.391 121.223 -0.145 0.000 2.313 142 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 142 L C -1.162 175.637 176.870 -0.118 0.000 1.013 142 L CA -0.686 54.134 54.840 -0.034 0.000 0.816 142 L CB 0.794 42.984 42.059 0.220 0.000 1.236 142 L HN 0.545 nan 8.230 nan 0.000 0.419 143 W N 3.555 124.634 121.300 -0.370 0.000 2.632 143 W HA 0.682 5.342 4.660 -0.000 0.000 0.328 143 W C -0.517 175.865 176.519 -0.229 0.000 1.044 143 W CA -0.688 56.442 57.345 -0.359 0.000 1.225 143 W CB 2.059 31.029 29.460 -0.816 0.000 1.396 143 W HN 0.200 nan 8.180 nan 0.000 0.499 144 V N -0.488 119.550 119.914 0.206 0.000 3.007 144 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 144 V C 0.049 176.285 176.094 0.237 0.000 1.120 144 V CA -0.914 61.525 62.300 0.232 0.000 0.980 144 V CB 1.788 33.717 31.823 0.176 0.000 1.033 144 V HN 0.481 nan 8.190 nan 0.000 0.429 145 S N 1.054 116.891 115.700 0.228 0.000 2.478 145 S HA 0.628 5.098 4.470 -0.000 0.000 0.222 145 S C 0.612 175.307 174.600 0.159 0.000 1.008 145 S CA 0.796 59.106 58.200 0.184 0.000 0.928 145 S CB 0.257 63.541 63.200 0.141 0.000 0.781 145 S HN 1.570 nan 8.310 nan 0.000 0.518 146 A N 0.616 123.556 122.820 0.199 0.000 2.574 146 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 146 A C -0.499 177.196 177.584 0.186 0.000 1.062 146 A CA -0.656 51.500 52.037 0.198 0.000 0.686 146 A CB 0.716 19.849 19.000 0.221 0.000 1.285 146 A HN 0.028 nan 8.150 nan 0.000 0.403 147 T N 4.817 119.429 114.554 0.097 0.000 2.853 147 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 147 T C -1.921 172.654 174.700 -0.208 0.000 0.978 147 T CA -0.037 62.058 62.100 -0.010 0.000 1.152 147 T CB 0.148 69.051 68.868 0.059 0.000 0.914 147 T HN 0.574 nan 8.240 nan 0.000 0.539 148 P HA 0.280 nan 4.420 nan 0.000 0.273 148 P C -2.658 174.394 177.300 -0.414 0.000 1.250 148 P CA -1.514 60.989 63.100 -0.995 0.000 0.793 148 P CB -0.344 30.672 31.700 -1.140 0.000 1.011 149 P HA 0.085 nan 4.420 nan 0.000 0.271 149 P C -0.312 176.935 177.300 -0.088 0.000 1.233 149 P CA 0.057 63.087 63.100 -0.117 0.000 0.789 149 P CB 0.012 31.675 31.700 -0.061 0.000 0.951 150 A N 1.396 124.189 122.820 -0.045 0.000 2.520 150 A HA 0.406 4.726 4.320 -0.000 0.000 0.235 150 A C 1.474 179.032 177.584 -0.042 0.000 1.065 150 A CA 0.753 52.769 52.037 -0.035 0.000 0.764 150 A CB -1.413 17.569 19.000 -0.030 0.000 1.002 150 A HN 0.891 nan 8.150 nan 0.000 0.502 151 G N 1.208 109.983 108.800 -0.041 0.000 2.179 151 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 151 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 151 G C 0.527 175.401 174.900 -0.043 0.000 0.977 151 G CA 0.419 45.492 45.100 -0.045 0.000 0.641 151 G HN 1.180 nan 8.290 nan 0.000 0.533 152 S N 0.119 115.792 115.700 -0.045 0.000 2.572 152 S HA 0.606 5.076 4.470 -0.000 0.000 0.279 152 S C 0.712 175.310 174.600 -0.004 0.000 1.341 152 S CA 0.162 58.321 58.200 -0.067 0.000 1.043 152 S CB 0.928 64.028 63.200 -0.166 0.000 0.887 152 S HN 0.598 nan 8.310 nan 0.000 0.516 153 R N 0.592 121.075 120.500 -0.029 0.000 2.837 153 R HA 0.688 5.027 4.340 -0.000 0.000 0.271 153 R C -1.616 174.681 176.300 -0.005 0.000 0.993 153 R CA -0.785 55.315 56.100 0.000 0.000 0.931 153 R CB 1.684 31.974 30.300 -0.016 0.000 1.206 153 R HN 0.374 nan 8.270 nan 0.000 0.474 154 V N 1.933 121.871 119.914 0.040 0.000 2.407 154 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 154 V C -0.322 175.822 176.094 0.084 0.000 1.018 154 V CA -0.749 61.590 62.300 0.065 0.000 0.842 154 V CB 1.411 33.327 31.823 0.154 0.000 0.996 154 V HN 0.588 nan 8.190 nan 0.000 0.426 155 R N 3.332 123.872 120.500 0.067 0.000 2.532 155 R HA 0.836 5.176 4.340 -0.000 0.000 0.295 155 R C -0.573 175.777 176.300 0.083 0.000 0.968 155 R CA -0.365 55.775 56.100 0.066 0.000 0.916 155 R CB 1.753 32.074 30.300 0.034 0.000 1.124 155 R HN 0.799 nan 8.270 nan 0.000 0.463 156 A N 5.239 128.092 122.820 0.056 0.000 2.330 156 A HA 0.573 4.893 4.320 -0.000 0.000 0.313 156 A C -1.014 176.543 177.584 -0.046 0.000 1.124 156 A CA -0.752 51.257 52.037 -0.047 0.000 0.774 156 A CB 1.350 20.212 19.000 -0.230 0.000 1.198 156 A HN 0.816 nan 8.150 nan 0.000 0.465 157 M N 2.842 122.399 119.600 -0.070 0.000 2.433 157 M HA 0.707 5.186 4.480 -0.000 0.000 0.290 157 M C -1.031 175.204 176.300 -0.108 0.000 1.173 157 M CA -0.476 54.789 55.300 -0.058 0.000 0.905 157 M CB 2.006 34.588 32.600 -0.031 0.000 1.692 157 M HN 0.902 nan 8.290 nan 0.000 0.462 158 A N 5.056 127.808 122.820 -0.114 0.000 2.312 158 A HA 0.882 5.201 4.320 -0.000 0.000 0.326 158 A C -0.889 176.563 177.584 -0.220 0.000 1.172 158 A CA -0.759 51.180 52.037 -0.163 0.000 0.821 158 A CB 0.606 19.523 19.000 -0.138 0.000 1.166 158 A HN 0.952 nan 8.150 nan 0.000 0.493 159 I N -1.820 118.607 120.570 -0.237 0.000 2.865 159 I HA 0.591 4.761 4.170 -0.000 0.000 0.302 159 I C -1.292 174.685 176.117 -0.234 0.000 1.140 159 I CA -1.069 60.089 61.300 -0.237 0.000 1.021 159 I CB 1.702 39.628 38.000 -0.123 0.000 1.233 159 I HN 0.619 nan 8.210 nan 0.000 0.427 160 Y N 2.614 122.902 120.300 -0.021 0.000 2.346 160 Y HA 0.188 4.738 4.550 -0.000 0.000 0.330 160 Y C 1.463 177.368 175.900 0.009 0.000 1.178 160 Y CA -0.011 58.096 58.100 0.011 0.000 1.331 160 Y CB 1.322 39.824 38.460 0.069 0.000 1.253 160 Y HN 0.653 nan 8.280 nan 0.000 0.529 161 K N 2.054 122.568 120.400 0.190 0.000 2.137 161 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 161 K C -0.051 176.589 176.600 0.066 0.000 1.052 161 K CA 0.619 56.956 56.287 0.083 0.000 0.961 161 K CB 0.125 32.651 32.500 0.044 0.000 0.741 161 K HN 0.542 nan 8.250 nan 0.000 0.452 162 K N 1.418 121.866 120.400 0.081 0.000 2.401 162 K HA -0.026 4.294 4.320 -0.000 0.000 0.278 162 K C 1.240 177.799 176.600 -0.068 0.000 1.018 162 K CA 0.126 56.385 56.287 -0.047 0.000 0.981 162 K CB 1.287 33.659 32.500 -0.214 0.000 0.933 162 K HN 0.227 nan 8.250 nan 0.000 0.477 163 S N 2.646 118.298 115.700 -0.081 0.000 2.374 163 S HA -0.315 4.154 4.470 -0.000 0.000 0.227 163 S C 1.765 176.315 174.600 -0.083 0.000 1.037 163 S CA 1.658 59.820 58.200 -0.063 0.000 1.024 163 S CB -0.403 62.763 63.200 -0.057 0.000 0.861 163 S HN 0.775 nan 8.310 nan 0.000 0.456 164 Q N 0.194 119.887 119.800 -0.179 0.000 2.291 164 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 164 Q C 1.394 177.335 176.000 -0.099 0.000 0.976 164 Q CA 1.516 57.209 55.803 -0.183 0.000 0.875 164 Q CB -0.576 27.994 28.738 -0.281 0.000 0.927 164 Q HN 0.707 nan 8.270 nan 0.000 0.450 165 H N -0.135 118.905 119.070 -0.049 0.000 2.654 165 H HA 0.258 4.814 4.556 -0.000 0.000 0.264 165 H C 1.839 177.209 175.328 0.071 0.000 0.954 165 H CA 0.328 56.331 56.048 -0.075 0.000 1.199 165 H CB 0.030 29.647 29.762 -0.242 0.000 1.446 165 H HN 0.240 nan 8.280 nan 0.000 0.516 166 M N 0.672 120.372 119.600 0.167 0.000 2.116 166 M HA -0.186 4.294 4.480 -0.000 0.000 0.255 166 M C 2.077 178.432 176.300 0.093 0.000 1.075 166 M CA 2.498 57.869 55.300 0.118 0.000 1.087 166 M CB -0.659 31.956 32.600 0.026 0.000 1.340 166 M HN 0.268 nan 8.290 nan 0.000 0.402 167 T N -2.662 111.938 114.554 0.076 0.000 3.160 167 T HA 0.018 4.367 4.350 -0.000 0.000 0.257 167 T C 0.471 175.230 174.700 0.098 0.000 1.147 167 T CA 0.147 62.284 62.100 0.062 0.000 1.064 167 T CB -0.275 68.623 68.868 0.050 0.000 0.949 167 T HN 0.402 nan 8.240 nan 0.000 0.526 168 E N 1.281 121.575 120.200 0.157 0.000 2.227 168 E HA 0.397 4.746 4.350 -0.000 0.000 0.282 168 E C -0.728 175.996 176.600 0.206 0.000 1.015 168 E CA -0.692 55.813 56.400 0.175 0.000 0.823 168 E CB 1.191 30.981 29.700 0.150 0.000 1.081 168 E HN 0.068 nan 8.360 nan 0.000 0.396 169 V N 4.815 124.788 119.914 0.099 0.000 2.585 169 V HA -0.018 4.102 4.120 -0.000 0.000 0.296 169 V C 0.093 176.167 176.094 -0.033 0.000 1.035 169 V CA -0.253 62.035 62.300 -0.019 0.000 1.084 169 V CB 1.097 32.871 31.823 -0.080 0.000 0.953 169 V HN 0.484 nan 8.190 nan 0.000 0.483 170 V N 7.778 127.549 119.914 -0.239 0.000 2.439 170 V HA 0.350 4.469 4.120 -0.000 0.000 0.271 170 V C 0.475 176.476 176.094 -0.155 0.000 1.040 170 V CA -0.014 62.081 62.300 -0.341 0.000 1.002 170 V CB 0.102 31.578 31.823 -0.578 0.000 1.000 170 V HN 0.901 nan 8.190 nan 0.000 0.477 171 R N 3.753 124.251 120.500 -0.003 0.000 2.855 171 R HA 0.664 5.004 4.340 -0.000 0.000 0.266 171 R C -0.626 175.749 176.300 0.124 0.000 1.034 171 R CA -1.168 54.980 56.100 0.080 0.000 0.944 171 R CB 2.096 32.450 30.300 0.091 0.000 1.219 171 R HN 0.538 nan 8.270 nan 0.000 0.474 172 R N 0.054 120.643 120.500 0.149 0.000 2.615 172 R HA 0.275 4.615 4.340 -0.000 0.000 0.270 172 R C -0.234 176.170 176.300 0.174 0.000 1.081 172 R CA -0.488 55.712 56.100 0.168 0.000 1.154 172 R CB 0.497 30.902 30.300 0.175 0.000 1.063 172 R HN 0.428 nan 8.270 nan 0.000 0.519 173 c N 2.800 121.537 118.600 0.228 0.000 2.676 173 c HA 0.058 4.628 4.570 -0.000 0.000 0.416 173 c C -0.780 173.389 174.090 0.131 0.000 1.299 173 c CA -1.122 55.308 56.329 0.167 0.000 2.048 173 c CB 0.474 43.087 42.510 0.172 0.000 2.713 173 c HN 0.658 nan 8.230 nan 0.000 0.624 174 P HA -0.213 nan 4.420 nan 0.000 0.217 174 P C 1.631 178.960 177.300 0.047 0.000 1.151 174 P CA 1.506 64.639 63.100 0.056 0.000 0.849 174 P CB -0.191 31.529 31.700 0.034 0.000 0.787 175 H N -0.852 118.171 119.070 -0.078 0.000 2.293 175 H HA -0.148 4.408 4.556 0.000 0.000 0.300 175 H C 1.945 177.209 175.328 -0.105 0.000 1.082 175 H CA 1.700 57.666 56.048 -0.136 0.000 1.308 175 H CB -0.617 28.991 29.762 -0.257 0.000 1.375 175 H HN 0.214 nan 8.280 nan 0.000 0.495 176 H N 0.608 119.852 119.070 0.290 0.000 2.387 176 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 176 H C 2.289 177.675 175.328 0.098 0.000 1.090 176 H CA 1.336 57.505 56.048 0.203 0.000 1.332 176 H CB -0.193 29.656 29.762 0.145 0.000 1.386 176 H HN 0.596 nan 8.280 nan 0.000 0.516 177 E N 1.195 121.506 120.200 0.186 0.000 2.153 177 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 177 E C 2.272 178.898 176.600 0.044 0.000 0.988 177 E CA 0.646 57.108 56.400 0.102 0.000 0.811 177 E CB 0.080 29.831 29.700 0.085 0.000 0.746 177 E HN 0.254 nan 8.360 nan 0.000 0.466 178 R N -0.073 120.429 120.500 0.003 0.000 2.297 178 R HA 0.052 4.392 4.340 -0.000 0.000 0.197 178 R C 0.367 176.630 176.300 -0.063 0.000 0.943 178 R CA -0.004 56.064 56.100 -0.053 0.000 1.038 178 R CB -0.131 30.101 30.300 -0.115 0.000 0.957 178 R HN 0.184 nan 8.270 nan 0.000 0.484 179 C N 1.021 120.312 119.300 -0.015 0.000 2.676 179 C HA 0.181 4.641 4.460 -0.000 0.000 0.416 179 C C 0.620 175.623 174.990 0.023 0.000 1.299 179 C CA -0.226 58.804 59.018 0.019 0.000 2.048 179 C CB 0.605 28.433 27.740 0.145 0.000 2.713 179 C HN 0.404 nan 8.230 nan 0.000 0.624 180 S N 3.548 119.258 115.700 0.016 0.000 4.087 180 S HA 0.151 4.620 4.470 -0.000 0.000 0.213 180 S C 0.284 174.895 174.600 0.018 0.000 1.415 180 S CA -0.112 58.093 58.200 0.008 0.000 0.893 180 S CB -0.346 62.855 63.200 0.001 0.000 1.529 180 S HN 0.900 nan 8.310 nan 0.000 0.457 181 D N -0.157 120.255 120.400 0.020 0.000 2.540 181 D HA 0.155 4.795 4.640 -0.000 0.000 0.229 181 D C 0.824 177.121 176.300 -0.005 0.000 1.250 181 D CA -0.437 53.574 54.000 0.019 0.000 0.817 181 D CB -0.400 40.425 40.800 0.041 0.000 1.060 181 D HN 0.380 nan 8.370 nan 0.000 0.508 182 G N 0.963 109.750 108.800 -0.021 0.000 2.491 182 G HA2 0.287 4.247 3.960 -0.000 0.000 0.238 182 G HA3 0.287 4.247 3.960 -0.000 0.000 0.238 182 G C 0.362 175.231 174.900 -0.050 0.000 1.277 182 G CA -0.140 44.930 45.100 -0.050 0.000 0.851 182 G HN 0.196 nan 8.290 nan 0.000 0.573 183 D N -1.231 119.126 120.400 -0.072 0.000 2.398 183 D HA 0.234 4.874 4.640 -0.000 0.000 0.210 183 D C 1.579 177.841 176.300 -0.063 0.000 1.094 183 D CA 0.465 54.431 54.000 -0.057 0.000 0.839 183 D CB 0.116 40.888 40.800 -0.047 0.000 0.963 183 D HN 0.975 nan 8.370 nan 0.000 0.506 184 G N 0.294 109.045 108.800 -0.082 0.000 2.179 184 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 184 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 184 G C 0.766 175.614 174.900 -0.087 0.000 0.977 184 G CA 0.683 45.738 45.100 -0.074 0.000 0.641 184 G HN 0.415 nan 8.290 nan 0.000 0.533 185 L N -0.704 120.443 121.223 -0.126 0.000 2.586 185 L HA 0.599 4.939 4.340 -0.000 0.000 0.204 185 L C 1.677 178.308 176.870 -0.398 0.000 1.053 185 L CA 0.613 55.384 54.840 -0.115 0.000 0.856 185 L CB -0.217 41.858 42.059 0.028 0.000 1.192 185 L HN 0.364 nan 8.230 nan 0.000 0.484 186 A N 1.113 123.501 122.820 -0.719 0.000 2.328 186 A HA 0.558 4.878 4.320 -0.000 0.000 0.284 186 A C -2.372 174.807 177.584 -0.675 0.000 1.160 186 A CA -1.154 50.081 52.037 -1.337 0.000 0.818 186 A CB -0.191 18.049 19.000 -1.267 0.000 1.087 186 A HN -0.067 nan 8.150 nan 0.000 0.504 187 P HA 0.182 nan 4.420 nan 0.000 0.269 187 P C -1.983 175.215 177.300 -0.170 0.000 1.209 187 P CA -1.027 61.900 63.100 -0.288 0.000 0.776 187 P CB 0.283 31.859 31.700 -0.206 0.000 0.876 188 P HA -0.180 nan 4.420 nan 0.000 0.221 188 P C 0.887 178.210 177.300 0.038 0.000 1.145 188 P CA 1.434 64.521 63.100 -0.022 0.000 0.795 188 P CB 0.021 31.715 31.700 -0.010 0.000 0.775 189 Q N -2.289 117.548 119.800 0.061 0.000 2.389 189 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 189 Q C 0.597 176.670 176.000 0.122 0.000 0.944 189 Q CA 0.509 56.374 55.803 0.104 0.000 0.908 189 Q CB -0.717 28.093 28.738 0.119 0.000 1.002 189 Q HN 0.504 nan 8.270 nan 0.000 0.493 190 H N 0.899 119.917 119.070 -0.087 0.000 2.848 190 H HA -0.025 4.531 4.556 -0.000 0.000 0.317 190 H C 0.851 176.223 175.328 0.073 0.000 1.046 190 H CA -0.171 55.879 56.048 0.002 0.000 1.470 190 H CB 1.252 30.993 29.762 -0.034 0.000 1.483 190 H HN 0.122 nan 8.280 nan 0.000 0.548 191 L N 5.114 126.445 121.223 0.180 0.000 2.068 191 L HA 0.081 4.420 4.340 -0.000 0.000 0.204 191 L C 0.700 177.620 176.870 0.084 0.000 1.076 191 L CA 1.465 56.380 54.840 0.125 0.000 0.753 191 L CB 0.014 42.135 42.059 0.104 0.000 0.910 191 L HN 0.506 nan 8.230 nan 0.000 0.439 192 I N 1.616 122.230 120.570 0.074 0.000 2.342 192 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 192 I C 0.143 176.363 176.117 0.171 0.000 1.010 192 I CA -0.145 61.127 61.300 -0.046 0.000 1.308 192 I CB 0.953 38.874 38.000 -0.131 0.000 1.400 192 I HN 0.144 nan 8.210 nan 0.000 0.488 193 R N 4.279 124.861 120.500 0.136 0.000 2.892 193 R HA 0.770 5.110 4.340 -0.000 0.000 0.265 193 R C -1.272 175.172 176.300 0.240 0.000 1.025 193 R CA -0.968 55.305 56.100 0.289 0.000 0.982 193 R CB 2.711 33.120 30.300 0.181 0.000 1.185 193 R HN 0.300 nan 8.270 nan 0.000 0.484 194 V N 1.427 121.475 119.914 0.224 0.000 2.581 194 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 194 V C -0.502 175.628 176.094 0.060 0.000 1.041 194 V CA -0.546 61.796 62.300 0.071 0.000 0.907 194 V CB 1.796 33.604 31.823 -0.025 0.000 0.994 194 V HN 0.680 nan 8.190 nan 0.000 0.442 195 E N 2.188 122.400 120.200 0.021 0.000 2.277 195 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 195 E C 0.537 177.128 176.600 -0.016 0.000 0.901 195 E CA 0.283 56.688 56.400 0.008 0.000 0.782 195 E CB 1.735 31.439 29.700 0.007 0.000 1.228 195 E HN 0.922 nan 8.360 nan 0.000 0.424 196 G N 2.870 111.639 108.800 -0.053 0.000 2.153 196 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 196 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 196 G C -0.130 174.746 174.900 -0.040 0.000 0.994 196 G CA 0.546 45.608 45.100 -0.064 0.000 0.698 196 G HN 0.601 nan 8.290 nan 0.000 0.521 197 N N -0.993 117.674 118.700 -0.055 0.000 2.352 197 N HA 0.602 5.342 4.740 -0.000 0.000 0.291 197 N C 1.230 176.646 175.510 -0.158 0.000 1.040 197 N CA -0.918 52.090 53.050 -0.070 0.000 0.864 197 N CB 1.041 39.508 38.487 -0.033 0.000 1.440 197 N HN -0.054 nan 8.380 nan 0.000 0.483 198 L N 2.345 123.354 121.223 -0.355 0.000 2.478 198 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 198 L C -0.100 176.355 176.870 -0.692 0.000 1.140 198 L CA 0.677 55.143 54.840 -0.624 0.000 0.842 198 L CB -0.188 41.294 42.059 -0.961 0.000 0.953 198 L HN 0.676 nan 8.230 nan 0.000 0.452 199 Y N -0.775 119.507 120.300 -0.029 0.000 2.669 199 Y HA 0.318 4.868 4.550 -0.000 0.000 0.302 199 Y C -2.180 173.691 175.900 -0.047 0.000 1.000 199 Y CA -2.632 55.450 58.100 -0.031 0.000 1.222 199 Y CB -0.505 37.934 38.460 -0.036 0.000 1.209 199 Y HN -0.014 nan 8.280 nan 0.000 0.571 200 P HA 0.160 nan 4.420 nan 0.000 0.279 200 P C -0.552 176.689 177.300 -0.098 0.000 1.239 200 P CA -0.116 62.936 63.100 -0.079 0.000 0.789 200 P CB 1.691 33.307 31.700 -0.140 0.000 0.933 201 E N 1.829 121.917 120.200 -0.186 0.000 2.165 201 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 201 E C -1.042 175.410 176.600 -0.247 0.000 0.889 201 E CA -0.514 55.821 56.400 -0.108 0.000 0.756 201 E CB 1.015 30.696 29.700 -0.032 0.000 1.131 201 E HN 0.415 nan 8.360 nan 0.000 0.411 202 Y N 2.987 123.262 120.300 -0.041 0.000 2.367 202 Y HA 0.333 4.883 4.550 -0.000 0.000 0.342 202 Y C -0.037 175.870 175.900 0.012 0.000 0.979 202 Y CA -0.408 57.631 58.100 -0.101 0.000 1.161 202 Y CB 0.634 38.844 38.460 -0.417 0.000 1.155 202 Y HN 0.281 nan 8.280 nan 0.000 0.503 203 L N 2.900 124.278 121.223 0.258 0.000 2.323 203 L HA 0.625 4.965 4.340 -0.000 0.000 0.265 203 L C -0.572 176.485 176.870 0.313 0.000 1.012 203 L CA -1.016 53.961 54.840 0.230 0.000 0.820 203 L CB 2.447 44.586 42.059 0.133 0.000 1.334 203 L HN 0.487 nan 8.230 nan 0.000 0.427 204 E N 1.380 121.726 120.200 0.244 0.000 2.241 204 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 204 E C -1.552 175.139 176.600 0.151 0.000 0.882 204 E CA -0.638 55.925 56.400 0.271 0.000 0.769 204 E CB 1.799 31.694 29.700 0.325 0.000 1.185 204 E HN 0.592 nan 8.360 nan 0.000 0.415 205 D N 3.718 124.175 120.400 0.094 0.000 2.417 205 D HA -0.015 4.625 4.640 -0.000 0.000 0.250 205 D C 1.236 177.464 176.300 -0.120 0.000 1.166 205 D CA 0.107 54.103 54.000 -0.008 0.000 0.881 205 D CB 0.855 41.640 40.800 -0.026 0.000 1.164 205 D HN 0.598 nan 8.370 nan 0.000 0.467 206 R N 2.665 123.086 120.500 -0.132 0.000 2.237 206 R HA -0.143 4.196 4.340 -0.000 0.000 0.219 206 R C 1.382 177.389 176.300 -0.488 0.000 1.080 206 R CA 1.180 57.149 56.100 -0.218 0.000 0.995 206 R CB -0.020 30.221 30.300 -0.098 0.000 0.875 206 R HN 0.484 nan 8.270 nan 0.000 0.462 207 Q N 0.504 120.045 119.800 -0.430 0.000 2.388 207 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 207 Q C 1.926 177.599 176.000 -0.545 0.000 0.946 207 Q CA 1.450 56.991 55.803 -0.437 0.000 0.880 207 Q CB 0.425 29.034 28.738 -0.215 0.000 0.997 207 Q HN 0.520 nan 8.270 nan 0.000 0.552 208 T N -2.538 111.818 114.554 -0.330 0.000 3.067 208 T HA 0.023 4.372 4.350 -0.000 0.000 0.257 208 T C 0.414 175.104 174.700 -0.017 0.000 1.105 208 T CA 0.133 62.164 62.100 -0.116 0.000 1.104 208 T CB -0.072 68.811 68.868 0.025 0.000 0.925 208 T HN 0.251 nan 8.240 nan 0.000 0.498 209 F N 0.374 120.339 119.950 0.026 0.000 2.871 209 F HA -0.172 4.355 4.527 -0.000 0.000 0.326 209 F C 0.627 176.385 175.800 -0.070 0.000 0.675 209 F CA -0.053 57.954 58.000 0.012 0.000 1.188 209 F CB -2.227 36.775 39.000 0.003 0.000 1.567 209 F HN 0.238 nan 8.300 nan 0.000 0.325 210 R N 0.730 121.258 120.500 0.046 0.000 2.490 210 R HA 0.300 4.639 4.340 -0.000 0.000 0.280 210 R C 0.285 176.584 176.300 -0.001 0.000 1.077 210 R CA -0.368 55.687 56.100 -0.075 0.000 1.065 210 R CB 0.452 30.731 30.300 -0.036 0.000 1.003 210 R HN 0.089 nan 8.270 nan 0.000 0.470 211 H N 0.160 119.184 119.070 -0.076 0.000 2.482 211 H HA 0.391 4.947 4.556 -0.000 0.000 0.344 211 H C 0.193 175.500 175.328 -0.036 0.000 1.151 211 H CA -0.781 55.176 56.048 -0.152 0.000 1.300 211 H CB 1.702 31.095 29.762 -0.615 0.000 1.494 211 H HN 0.708 nan 8.280 nan 0.000 0.542 212 S N 0.098 115.941 115.700 0.238 0.000 2.565 212 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 212 S C -1.210 173.496 174.600 0.176 0.000 1.153 212 S CA -0.915 57.381 58.200 0.161 0.000 0.835 212 S CB 1.706 64.959 63.200 0.088 0.000 1.122 212 S HN 0.476 nan 8.310 nan 0.000 0.462 213 V N 1.480 121.427 119.914 0.055 0.000 2.638 213 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 213 V C -1.389 174.665 176.094 -0.066 0.000 1.052 213 V CA -0.424 61.788 62.300 -0.147 0.000 0.885 213 V CB 1.473 33.125 31.823 -0.284 0.000 0.999 213 V HN 1.008 nan 8.190 nan 0.000 0.424 214 V N 6.808 126.657 119.914 -0.109 0.000 2.680 214 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 214 V C -0.253 175.818 176.094 -0.040 0.000 1.052 214 V CA -0.296 61.985 62.300 -0.031 0.000 0.908 214 V CB 1.937 33.750 31.823 -0.016 0.000 1.001 214 V HN 1.011 nan 8.190 nan 0.000 0.431 215 V N 2.263 122.179 119.914 0.005 0.000 3.040 215 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 215 V C -2.980 173.123 176.094 0.015 0.000 1.115 215 V CA -2.979 59.329 62.300 0.013 0.000 0.998 215 V CB 2.068 33.895 31.823 0.007 0.000 1.042 215 V HN 0.659 nan 8.190 nan 0.000 0.433 216 P HA 0.201 nan 4.420 nan 0.000 0.271 216 P C -1.235 176.052 177.300 -0.021 0.000 1.216 216 P CA 0.170 63.249 63.100 -0.036 0.000 0.776 216 P CB 0.064 31.686 31.700 -0.131 0.000 0.881 217 Y N 2.790 123.042 120.300 -0.080 0.000 2.442 217 Y HA 0.172 4.722 4.550 -0.000 0.000 0.330 217 Y C 0.130 175.981 175.900 -0.081 0.000 1.129 217 Y CA 0.391 58.445 58.100 -0.076 0.000 1.365 217 Y CB 0.508 38.905 38.460 -0.105 0.000 1.233 217 Y HN 0.387 nan 8.280 nan 0.000 0.529 218 E N 8.185 127.776 120.200 -1.014 0.000 2.266 218 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 218 E C -2.616 173.391 176.600 -0.989 0.000 0.879 218 E CA -2.432 53.538 56.400 -0.717 0.000 0.762 218 E CB 1.845 31.324 29.700 -0.368 0.000 1.199 218 E HN 0.462 nan 8.360 nan 0.000 0.422 219 P HA 0.178 nan 4.420 nan 0.000 0.274 219 P C -2.586 174.560 177.300 -0.257 0.000 1.256 219 P CA -1.431 61.508 63.100 -0.268 0.000 0.795 219 P CB -0.204 31.454 31.700 -0.069 0.000 1.038 220 P HA 0.140 nan 4.420 nan 0.000 0.269 220 P C -0.261 176.906 177.300 -0.222 0.000 1.215 220 P CA 0.371 63.312 63.100 -0.266 0.000 0.780 220 P CB 0.203 31.719 31.700 -0.308 0.000 0.898 221 E N 0.567 120.623 120.200 -0.240 0.000 2.374 221 E HA 0.422 4.772 4.350 -0.000 0.000 0.260 221 E C 0.076 176.574 176.600 -0.171 0.000 1.101 221 E CA -0.404 55.889 56.400 -0.178 0.000 0.907 221 E CB 0.005 29.608 29.700 -0.162 0.000 1.014 221 E HN 0.434 nan 8.360 nan 0.000 0.427 222 A N 1.356 124.103 122.820 -0.122 0.000 2.603 222 A HA 0.329 4.649 4.320 -0.000 0.000 0.235 222 A C 1.379 178.894 177.584 -0.115 0.000 1.035 222 A CA 0.925 52.901 52.037 -0.101 0.000 0.755 222 A CB -0.968 17.988 19.000 -0.073 0.000 0.954 222 A HN 0.987 nan 8.150 nan 0.000 0.511 223 G N 0.825 109.562 108.800 -0.105 0.000 2.162 223 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 223 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 223 G C 0.440 175.246 174.900 -0.156 0.000 0.976 223 G CA 0.854 45.894 45.100 -0.101 0.000 0.655 223 G HN 1.813 nan 8.290 nan 0.000 0.533 224 S N -0.907 114.650 115.700 -0.239 0.000 2.532 224 S HA 0.636 5.106 4.470 -0.000 0.000 0.301 224 S C 0.779 175.130 174.600 -0.415 0.000 1.083 224 S CA -0.096 57.850 58.200 -0.423 0.000 1.025 224 S CB 1.531 64.360 63.200 -0.618 0.000 1.056 224 S HN 0.289 nan 8.310 nan 0.000 0.494 225 E N 1.483 121.381 120.200 -0.504 0.000 2.481 225 E HA 0.175 4.525 4.350 -0.000 0.000 0.198 225 E C -0.873 175.307 176.600 -0.700 0.000 1.027 225 E CA 0.039 56.204 56.400 -0.391 0.000 0.900 225 E CB 0.441 30.072 29.700 -0.116 0.000 0.993 225 E HN 0.687 nan 8.360 nan 0.000 0.482 226 Y N -1.772 118.041 120.300 -0.811 0.000 2.644 226 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 226 Y C -0.431 175.154 175.900 -0.524 0.000 1.119 226 Y CA -1.617 55.908 58.100 -0.957 0.000 1.060 226 Y CB 0.773 38.213 38.460 -1.699 0.000 1.294 226 Y HN -0.198 nan 8.280 nan 0.000 0.472 227 T N -0.906 113.526 114.554 -0.203 0.000 2.855 227 T HA 0.700 5.050 4.350 -0.000 0.000 0.281 227 T C -0.700 173.955 174.700 -0.075 0.000 1.007 227 T CA -0.644 61.349 62.100 -0.178 0.000 1.009 227 T CB 1.474 70.210 68.868 -0.220 0.000 0.983 227 T HN 0.756 nan 8.240 nan 0.000 0.455 228 T N 3.289 117.774 114.554 -0.116 0.000 2.797 228 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 228 T C -0.327 174.185 174.700 -0.314 0.000 0.991 228 T CA -0.572 61.410 62.100 -0.198 0.000 0.979 228 T CB 0.538 69.286 68.868 -0.200 0.000 0.943 228 T HN 0.617 nan 8.240 nan 0.000 0.444 229 I N 3.038 123.374 120.570 -0.389 0.000 2.465 229 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 229 I C -0.196 175.537 176.117 -0.639 0.000 1.014 229 I CA -0.959 60.065 61.300 -0.460 0.000 1.093 229 I CB 1.571 39.304 38.000 -0.444 0.000 1.267 229 I HN 0.536 nan 8.210 nan 0.000 0.431 230 H N 6.295 125.157 119.070 -0.346 0.000 2.594 230 H HA 0.322 4.878 4.556 -0.000 0.000 0.304 230 H C -1.210 173.944 175.328 -0.290 0.000 1.068 230 H CA -0.233 55.684 56.048 -0.218 0.000 1.308 230 H CB 0.819 30.521 29.762 -0.101 0.000 1.409 230 H HN 0.359 nan 8.280 nan 0.000 0.460 231 Y N 1.562 121.945 120.300 0.139 0.000 2.457 231 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 231 Y C 0.516 176.443 175.900 0.044 0.000 1.119 231 Y CA -0.629 57.504 58.100 0.054 0.000 1.143 231 Y CB 1.613 40.096 38.460 0.039 0.000 1.230 231 Y HN 0.332 nan 8.280 nan 0.000 0.469 232 K N 1.887 122.344 120.400 0.095 0.000 2.427 232 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 232 K C -1.974 174.537 176.600 -0.148 0.000 0.931 232 K CA -0.907 55.421 56.287 0.068 0.000 0.793 232 K CB 1.979 34.532 32.500 0.088 0.000 1.211 232 K HN 0.499 nan 8.250 nan 0.000 0.426 233 Y N 2.735 123.117 120.300 0.136 0.000 2.369 233 Y HA 0.186 4.736 4.550 0.000 0.000 0.337 233 Y C 0.833 176.758 175.900 0.041 0.000 0.961 233 Y CA -0.770 57.383 58.100 0.089 0.000 1.186 233 Y CB 1.138 39.642 38.460 0.074 0.000 1.139 233 Y HN 0.411 nan 8.280 nan 0.000 0.494 234 M N 2.234 121.889 119.600 0.092 0.000 2.568 234 M HA 0.143 4.623 4.480 -0.000 0.000 0.226 234 M C -0.225 176.019 176.300 -0.093 0.000 1.148 234 M CA 0.233 55.544 55.300 0.018 0.000 1.007 234 M CB -0.696 31.922 32.600 0.030 0.000 1.651 234 M HN 0.583 nan 8.290 nan 0.000 0.488 235 C N 1.637 120.892 119.300 -0.075 0.000 3.171 235 C HA 0.484 4.943 4.460 -0.000 0.000 0.336 235 C C 0.302 175.258 174.990 -0.056 0.000 1.198 235 C CA -0.655 58.237 59.018 -0.210 0.000 1.319 235 C CB 1.420 29.165 27.740 0.007 0.000 1.682 235 C HN 0.678 nan 8.230 nan 0.000 0.497 236 N N 1.217 119.890 118.700 -0.046 0.000 2.205 236 N HA 0.132 4.872 4.740 -0.000 0.000 0.201 236 N C 0.424 175.987 175.510 0.089 0.000 1.128 236 N CA 0.559 53.634 53.050 0.042 0.000 0.867 236 N CB 0.238 38.754 38.487 0.048 0.000 0.996 236 N HN 0.735 nan 8.380 nan 0.000 0.503 237 S N -1.102 114.676 115.700 0.131 0.000 3.476 237 S HA -0.245 4.225 4.470 -0.000 0.000 0.309 237 S C 1.313 175.968 174.600 0.092 0.000 1.222 237 S CA 0.870 59.144 58.200 0.124 0.000 0.922 237 S CB -2.330 60.935 63.200 0.108 0.000 1.023 237 S HN 0.797 nan 8.310 nan 0.000 0.591 238 S N 0.521 116.289 115.700 0.112 0.000 2.420 238 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 238 S C 2.181 176.799 174.600 0.030 0.000 1.023 238 S CA 1.247 59.485 58.200 0.065 0.000 0.991 238 S CB -1.278 61.962 63.200 0.067 0.000 0.792 238 S HN 1.283 nan 8.310 nan 0.000 0.488 239 c N 1.375 119.994 118.600 0.032 0.000 2.456 239 c HA 0.363 4.933 4.570 -0.000 0.000 0.279 239 c C 2.090 176.180 174.090 0.001 0.000 1.427 239 c CA 0.067 56.400 56.329 0.008 0.000 1.778 239 c CB -1.581 40.936 42.510 0.012 0.000 1.842 239 c HN 0.786 nan 8.230 nan 0.000 0.531 240 M N -0.544 119.055 119.600 -0.001 0.000 2.596 240 M HA 0.513 4.993 4.480 -0.000 0.000 0.364 240 M C 0.885 177.163 176.300 -0.038 0.000 1.158 240 M CA 0.499 55.776 55.300 -0.037 0.000 0.940 240 M CB 0.380 32.931 32.600 -0.081 0.000 1.388 240 M HN 0.373 nan 8.290 nan 0.000 0.522 241 G N 0.045 108.839 108.800 -0.009 0.000 2.159 241 G HA2 0.059 4.019 3.960 -0.000 0.000 0.227 241 G HA3 0.059 4.019 3.960 -0.000 0.000 0.227 241 G C 0.564 175.472 174.900 0.014 0.000 0.986 241 G CA -0.161 44.940 45.100 0.000 0.000 0.651 241 G HN 1.396 nan 8.290 nan 0.000 0.523 242 G N -0.805 108.009 108.800 0.023 0.000 2.752 242 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.234 242 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.234 242 G C 1.013 175.935 174.900 0.037 0.000 1.367 242 G CA 0.466 45.589 45.100 0.037 0.000 0.879 242 G HN 0.852 nan 8.290 nan 0.000 0.563 243 M N 0.233 119.855 119.600 0.037 0.000 2.358 243 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 243 M C 2.234 178.553 176.300 0.032 0.000 1.064 243 M CA 1.593 56.911 55.300 0.030 0.000 1.093 243 M CB -1.536 31.066 32.600 0.003 0.000 1.401 243 M HN 0.634 nan 8.290 nan 0.000 0.440 244 N N 0.315 119.036 118.700 0.034 0.000 2.058 244 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 244 N C 1.930 177.465 175.510 0.042 0.000 1.037 244 N CA 1.144 54.216 53.050 0.036 0.000 0.848 244 N CB -0.052 38.455 38.487 0.034 0.000 1.021 244 N HN 0.322 nan 8.380 nan 0.000 0.422 245 R N 0.642 121.167 120.500 0.042 0.000 2.161 245 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 245 R C 0.227 176.585 176.300 0.096 0.000 1.055 245 R CA 0.617 56.755 56.100 0.063 0.000 0.996 245 R CB 0.482 30.807 30.300 0.041 0.000 0.901 245 R HN -0.014 nan 8.270 nan 0.000 0.456 246 R N 1.554 122.076 120.500 0.036 0.000 3.194 246 R HA 0.298 4.638 4.340 -0.000 0.000 0.306 246 R C -2.540 173.852 176.300 0.154 0.000 1.347 246 R CA -1.904 54.201 56.100 0.009 0.000 1.540 246 R CB 1.266 31.487 30.300 -0.132 0.000 1.352 246 R HN 0.277 nan 8.270 nan 0.000 0.621 247 P HA 0.109 nan 4.420 nan 0.000 0.269 247 P C 0.145 177.529 177.300 0.140 0.000 1.215 247 P CA 0.108 63.262 63.100 0.090 0.000 0.780 247 P CB 0.951 32.678 31.700 0.045 0.000 0.898 248 I N -1.125 119.457 120.570 0.020 0.000 3.042 248 I HA 0.621 4.790 4.170 -0.000 0.000 0.310 248 I C -1.120 174.921 176.117 -0.127 0.000 1.117 248 I CA -1.648 59.624 61.300 -0.047 0.000 1.003 248 I CB 2.144 40.073 38.000 -0.118 0.000 1.228 248 I HN 0.101 nan 8.210 nan 0.000 0.443 249 L N 1.983 123.111 121.223 -0.158 0.000 2.354 249 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 249 L C -0.489 176.202 176.870 -0.298 0.000 1.005 249 L CA -0.631 54.077 54.840 -0.219 0.000 0.819 249 L CB 2.296 44.267 42.059 -0.146 0.000 1.311 249 L HN 0.636 nan 8.230 nan 0.000 0.423 250 T N 2.963 117.199 114.554 -0.530 0.000 2.771 250 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 250 T C -0.211 174.220 174.700 -0.448 0.000 0.982 250 T CA -0.240 61.528 62.100 -0.553 0.000 0.978 250 T CB 1.010 69.346 68.868 -0.887 0.000 0.930 250 T HN 0.259 nan 8.240 nan 0.000 0.447 251 I N 4.575 125.017 120.570 -0.213 0.000 2.339 251 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 251 I C -0.451 175.670 176.117 0.007 0.000 0.994 251 I CA -0.870 60.389 61.300 -0.068 0.000 1.191 251 I CB 1.140 39.120 38.000 -0.032 0.000 1.343 251 I HN 0.332 nan 8.210 nan 0.000 0.458 252 I N 5.760 126.410 120.570 0.133 0.000 2.354 252 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 252 I C 0.282 176.556 176.117 0.262 0.000 0.989 252 I CA -0.334 61.102 61.300 0.227 0.000 1.188 252 I CB 1.489 39.723 38.000 0.391 0.000 1.342 252 I HN 0.535 nan 8.210 nan 0.000 0.457 253 T N 4.167 118.802 114.554 0.134 0.000 2.824 253 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 253 T C -0.610 173.989 174.700 -0.169 0.000 0.993 253 T CA -0.763 61.349 62.100 0.020 0.000 0.967 253 T CB 2.175 71.059 68.868 0.028 0.000 0.960 253 T HN 0.291 nan 8.240 nan 0.000 0.441 254 L N 2.430 123.362 121.223 -0.485 0.000 2.276 254 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 254 L C -0.300 176.405 176.870 -0.277 0.000 1.061 254 L CA 0.211 54.699 54.840 -0.587 0.000 0.807 254 L CB 0.416 41.792 42.059 -1.138 0.000 1.177 254 L HN 0.835 nan 8.230 nan 0.000 0.429 255 E N 2.012 122.104 120.200 -0.181 0.000 2.416 255 E HA 0.367 4.717 4.350 -0.000 0.000 0.273 255 E C -1.427 175.119 176.600 -0.091 0.000 0.935 255 E CA -0.921 55.421 56.400 -0.096 0.000 0.784 255 E CB 1.555 31.223 29.700 -0.052 0.000 1.301 255 E HN 0.697 nan 8.360 nan 0.000 0.454 256 D N -0.421 119.946 120.400 -0.055 0.000 2.451 256 D HA 0.003 4.643 4.640 -0.000 0.000 0.259 256 D C 0.972 177.250 176.300 -0.038 0.000 1.201 256 D CA -0.407 53.562 54.000 -0.051 0.000 1.028 256 D CB 0.515 41.301 40.800 -0.024 0.000 1.095 256 D HN 0.356 nan 8.370 nan 0.000 0.539 257 S N -0.996 114.684 115.700 -0.034 0.000 2.469 257 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 257 S C 1.371 175.959 174.600 -0.019 0.000 0.998 257 S CA 0.875 59.059 58.200 -0.027 0.000 0.957 257 S CB -0.595 62.589 63.200 -0.027 0.000 0.764 257 S HN 0.378 nan 8.310 nan 0.000 0.514 258 S N 0.194 115.885 115.700 -0.015 0.000 2.556 258 S HA 0.507 4.976 4.470 -0.000 0.000 0.216 258 S C 1.411 176.006 174.600 -0.009 0.000 0.970 258 S CA 0.209 58.402 58.200 -0.011 0.000 0.912 258 S CB 0.336 63.531 63.200 -0.008 0.000 0.790 258 S HN 1.041 nan 8.310 nan 0.000 0.504 259 G N 2.115 110.908 108.800 -0.011 0.000 2.176 259 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 259 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 259 G C -0.203 174.694 174.900 -0.005 0.000 0.986 259 G CA -0.590 44.505 45.100 -0.008 0.000 0.643 259 G HN 0.430 nan 8.290 nan 0.000 0.522 260 N N 0.409 119.106 118.700 -0.004 0.000 2.518 260 N HA 0.349 5.089 4.740 -0.000 0.000 0.266 260 N C 0.322 175.839 175.510 0.011 0.000 1.196 260 N CA -0.268 52.784 53.050 0.004 0.000 0.947 260 N CB 1.542 40.035 38.487 0.010 0.000 1.098 260 N HN 0.367 nan 8.380 nan 0.000 0.450 261 L N 2.447 123.685 121.223 0.024 0.000 2.455 261 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 261 L C 0.699 177.638 176.870 0.115 0.000 1.174 261 L CA 0.572 55.444 54.840 0.053 0.000 0.869 261 L CB 0.181 42.268 42.059 0.046 0.000 1.130 261 L HN 0.559 nan 8.230 nan 0.000 0.474 262 L N 4.274 125.552 121.223 0.093 0.000 2.653 262 L HA 0.511 4.850 4.340 -0.000 0.000 0.230 262 L C 0.841 177.800 176.870 0.148 0.000 1.055 262 L CA 0.324 55.242 54.840 0.130 0.000 0.880 262 L CB 0.278 42.339 42.059 0.002 0.000 1.195 262 L HN 0.797 nan 8.230 nan 0.000 0.492 263 G N 0.016 108.859 108.800 0.071 0.000 2.632 263 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 263 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 263 G C -1.923 173.117 174.900 0.233 0.000 1.465 263 G CA -0.469 44.730 45.100 0.165 0.000 0.824 263 G HN -0.107 nan 8.290 nan 0.000 0.509 264 R N 0.519 121.294 120.500 0.459 0.000 2.626 264 R HA 0.605 4.945 4.340 -0.000 0.000 0.274 264 R C -2.213 174.337 176.300 0.417 0.000 1.031 264 R CA -0.617 55.728 56.100 0.407 0.000 0.898 264 R CB 2.536 33.004 30.300 0.280 0.000 1.222 264 R HN 0.585 nan 8.270 nan 0.000 0.455 265 D N 0.319 120.949 120.400 0.383 0.000 2.643 265 D HA 0.533 5.172 4.640 -0.000 0.000 0.283 265 D C -1.687 174.766 176.300 0.254 0.000 1.242 265 D CA 0.032 54.197 54.000 0.275 0.000 0.863 265 D CB 2.436 43.355 40.800 0.198 0.000 1.382 265 D HN 0.604 nan 8.370 nan 0.000 0.444 266 S N -0.510 115.344 115.700 0.256 0.000 2.587 266 S HA 0.824 5.294 4.470 -0.000 0.000 0.269 266 S C -1.429 173.371 174.600 0.333 0.000 1.154 266 S CA -0.957 57.358 58.200 0.191 0.000 0.824 266 S CB 1.333 64.565 63.200 0.054 0.000 1.118 266 S HN 0.562 nan 8.310 nan 0.000 0.462 267 F N -1.247 118.769 119.950 0.109 0.000 2.654 267 F HA 0.794 5.321 4.527 -0.000 0.000 0.308 267 F C -0.688 175.111 175.800 -0.002 0.000 1.108 267 F CA -0.990 57.063 58.000 0.088 0.000 0.957 267 F CB 1.017 40.117 39.000 0.167 0.000 1.309 267 F HN 0.861 nan 8.300 nan 0.000 0.446 268 E N 1.264 121.499 120.200 0.058 0.000 2.349 268 E HA 0.664 5.014 4.350 -0.000 0.000 0.265 268 E C -1.585 174.946 176.600 -0.115 0.000 1.064 268 E CA -0.710 55.628 56.400 -0.103 0.000 0.886 268 E CB 1.625 31.247 29.700 -0.130 0.000 1.036 268 E HN 0.618 nan 8.360 nan 0.000 0.413 269 V N 3.779 123.551 119.914 -0.238 0.000 2.709 269 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 269 V C -0.555 175.326 176.094 -0.356 0.000 1.062 269 V CA -0.791 61.311 62.300 -0.330 0.000 0.901 269 V CB 1.841 33.355 31.823 -0.516 0.000 1.003 269 V HN 0.682 nan 8.190 nan 0.000 0.425 270 R N 3.136 123.389 120.500 -0.412 0.000 2.473 270 R HA 0.646 4.986 4.340 -0.000 0.000 0.303 270 R C -1.729 174.475 176.300 -0.160 0.000 1.002 270 R CA -0.381 55.547 56.100 -0.286 0.000 0.884 270 R CB 1.866 31.946 30.300 -0.366 0.000 1.173 270 R HN 0.559 nan 8.270 nan 0.000 0.464 271 V N 5.362 125.218 119.914 -0.097 0.000 2.455 271 V HA 0.283 4.403 4.120 -0.000 0.000 0.273 271 V C 0.356 176.469 176.094 0.030 0.000 1.045 271 V CA -0.223 62.065 62.300 -0.020 0.000 0.976 271 V CB 0.474 32.300 31.823 0.005 0.000 0.993 271 V HN 0.957 nan 8.190 nan 0.000 0.475 272 C N 2.689 122.029 119.300 0.066 0.000 3.291 272 C HA 0.863 5.323 4.460 -0.000 0.000 0.316 272 C C 1.393 176.427 174.990 0.073 0.000 1.391 272 C CA -0.296 58.770 59.018 0.079 0.000 1.394 272 C CB 1.228 29.040 27.740 0.119 0.000 1.744 272 C HN 0.856 nan 8.230 nan 0.000 0.461 273 A N -0.450 122.407 122.820 0.061 0.000 1.873 273 A HA 0.095 4.414 4.320 -0.000 0.000 0.215 273 A C 1.129 178.742 177.584 0.048 0.000 1.186 273 A CA 1.970 54.037 52.037 0.050 0.000 0.616 273 A CB -0.625 18.399 19.000 0.039 0.000 0.823 273 A HN 1.464 nan 8.150 nan 0.000 0.442 274 C N -0.147 119.179 119.300 0.045 0.000 2.814 274 C HA 0.583 5.043 4.460 -0.000 0.000 0.269 274 C C -1.752 173.253 174.990 0.024 0.000 1.090 274 C CA -1.706 57.330 59.018 0.030 0.000 1.492 274 C CB 0.278 28.025 27.740 0.011 0.000 1.825 274 C HN 0.318 nan 8.230 nan 0.000 0.442 275 P HA -0.093 nan 4.420 nan 0.000 0.216 275 P C 1.628 178.873 177.300 -0.093 0.000 1.157 275 P CA 2.218 65.356 63.100 0.062 0.000 0.880 275 P CB 0.143 31.914 31.700 0.119 0.000 0.791 276 G N -0.449 108.311 108.800 -0.067 0.000 2.440 276 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 276 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 276 G C 1.746 176.554 174.900 -0.154 0.000 1.154 276 G CA 0.787 45.821 45.100 -0.110 0.000 0.767 276 G HN 0.222 nan 8.290 nan 0.000 0.552 277 R N 0.228 120.663 120.500 -0.109 0.000 2.066 277 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 277 R C 2.113 178.322 176.300 -0.152 0.000 1.131 277 R CA 1.704 57.743 56.100 -0.101 0.000 0.955 277 R CB -0.285 29.984 30.300 -0.051 0.000 0.851 277 R HN 0.208 nan 8.270 nan 0.000 0.432 278 D N -0.233 120.064 120.400 -0.171 0.000 2.144 278 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 278 D C 1.903 177.879 176.300 -0.539 0.000 0.984 278 D CA 1.100 54.979 54.000 -0.200 0.000 0.834 278 D CB -0.138 40.665 40.800 0.004 0.000 0.955 278 D HN 0.226 nan 8.370 nan 0.000 0.465 279 R N 0.604 120.524 120.500 -0.967 0.000 2.073 279 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 279 R C 2.178 178.186 176.300 -0.487 0.000 1.134 279 R CA 1.071 56.460 56.100 -1.184 0.000 0.952 279 R CB 0.048 29.753 30.300 -0.992 0.000 0.850 279 R HN 0.063 nan 8.270 nan 0.000 0.433 280 R N -0.528 119.784 120.500 -0.315 0.000 2.083 280 R HA -0.107 4.232 4.340 -0.000 0.000 0.237 280 R C 2.314 178.542 176.300 -0.121 0.000 1.137 280 R CA 2.246 58.243 56.100 -0.171 0.000 0.951 280 R CB -0.445 29.781 30.300 -0.122 0.000 0.851 280 R HN 0.306 nan 8.270 nan 0.000 0.434 281 T N 0.724 115.207 114.554 -0.119 0.000 2.708 281 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 281 T C 1.528 176.211 174.700 -0.028 0.000 1.037 281 T CA 1.324 63.389 62.100 -0.058 0.000 1.146 281 T CB -0.101 68.741 68.868 -0.042 0.000 0.865 281 T HN 0.376 nan 8.240 nan 0.000 0.435 282 E N 0.848 121.022 120.200 -0.044 0.000 2.150 282 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 282 E C 2.307 178.938 176.600 0.052 0.000 0.985 282 E CA 0.847 57.268 56.400 0.035 0.000 0.814 282 E CB -0.077 29.693 29.700 0.116 0.000 0.752 282 E HN 0.617 nan 8.360 nan 0.000 0.466 283 E N 0.904 121.096 120.200 -0.014 0.000 2.107 283 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 283 E C 1.946 178.606 176.600 0.100 0.000 0.982 283 E CA 0.706 57.125 56.400 0.033 0.000 0.809 283 E CB 0.021 29.695 29.700 -0.044 0.000 0.756 283 E HN 0.307 nan 8.360 nan 0.000 0.459 284 E N 0.889 121.113 120.200 0.040 0.000 2.072 284 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 284 E C 1.943 178.574 176.600 0.052 0.000 0.985 284 E CA 0.968 57.388 56.400 0.035 0.000 0.801 284 E CB -0.108 29.594 29.700 0.004 0.000 0.750 284 E HN 0.088 nan 8.360 nan 0.000 0.452 285 N N 0.450 119.190 118.700 0.065 0.000 2.166 285 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 285 N C 1.523 177.095 175.510 0.104 0.000 1.019 285 N CA 0.777 53.868 53.050 0.068 0.000 0.856 285 N CB -0.198 38.332 38.487 0.071 0.000 0.993 285 N HN 0.066 nan 8.380 nan 0.000 0.426 286 F N 1.374 121.318 119.950 -0.010 0.000 2.216 286 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 286 F C 0.998 176.790 175.800 -0.013 0.000 1.085 286 F CA 0.877 58.871 58.000 -0.010 0.000 1.326 286 F CB -0.105 38.888 39.000 -0.011 0.000 1.027 286 F HN -0.035 nan 8.300 nan 0.000 0.497 287 R N 0.000 120.492 120.500 -0.013 0.000 2.786 287 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 287 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 287 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 287 R HN 0.000 nan 8.270 nan 0.000 0.535