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 2h9b_1_B DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKHSL LRNERLMVAV HASHPLNQMK DKGVHLNDLI DATA SEQUENCE DEKILLYPSS PKPNFSTHVM NIFSDHGLEP TKINEVREVQ LALGLVAAGE DATA SEQUENCE GISLVPASTQ SIQLFNLSYV PLLDPDAITP IYIAVRNMEE STYIYSLYET DATA SEQUENCE IRQIYAYEGF TEPPNWL 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.611 176.600 0.018 0.000 1.382 89 E CA 0.000 56.411 56.400 0.019 0.000 0.976 89 E CB 0.000 29.704 29.700 0.008 0.000 0.812 90 K N 2.951 123.344 120.400 -0.012 0.000 3.141 90 K HA 0.325 4.645 4.320 0.001 0.000 0.248 90 K C -0.678 175.807 176.600 -0.191 0.000 1.282 90 K CA -0.063 56.176 56.287 -0.080 0.000 1.251 90 K CB 0.803 33.294 32.500 -0.015 0.000 1.533 90 K HN 0.320 nan 8.250 nan 0.000 0.409 91 T N 1.113 115.553 114.554 -0.190 0.000 2.848 91 T HA 0.422 4.773 4.350 0.001 0.000 0.285 91 T C -0.873 173.718 174.700 -0.182 0.000 0.995 91 T CA -0.561 61.445 62.100 -0.156 0.000 0.970 91 T CB 1.599 70.433 68.868 -0.057 0.000 0.976 91 T HN 0.242 nan 8.240 nan 0.000 0.441 92 I N 2.728 123.202 120.570 -0.161 0.000 2.509 92 I HA 0.568 4.739 4.170 0.001 0.000 0.293 92 I C -0.771 175.367 176.117 0.035 0.000 1.020 92 I CA -1.015 60.239 61.300 -0.076 0.000 1.088 92 I CB 1.236 39.191 38.000 -0.074 0.000 1.267 92 I HN 0.436 nan 8.210 nan 0.000 0.430 93 R N 7.836 128.384 120.500 0.079 0.000 2.343 93 R HA 0.615 4.955 4.340 0.001 0.000 0.320 93 R C -1.278 175.139 176.300 0.196 0.000 0.956 93 R CA -0.659 55.559 56.100 0.197 0.000 0.836 93 R CB 1.823 32.249 30.300 0.210 0.000 1.151 93 R HN 0.551 nan 8.270 nan 0.000 0.450 94 I N 1.768 122.501 120.570 0.273 0.000 2.418 94 I HA 0.321 4.492 4.170 0.001 0.000 0.287 94 I C 0.574 176.943 176.117 0.421 0.000 1.008 94 I CA -0.663 60.810 61.300 0.288 0.000 1.104 94 I CB 2.156 40.312 38.000 0.260 0.000 1.264 94 I HN 0.639 nan 8.210 nan 0.000 0.438 95 G N 5.907 114.920 108.800 0.355 0.000 2.400 95 G HA2 0.679 4.640 3.960 0.001 0.000 0.301 95 G HA3 0.679 4.640 3.960 0.001 0.000 0.301 95 G C -1.070 174.104 174.900 0.457 0.000 1.154 95 G CA -0.212 45.081 45.100 0.321 0.000 0.852 95 G HN 0.555 nan 8.290 nan 0.000 0.511 96 F N -0.014 120.054 119.950 0.197 0.000 2.628 96 F HA 0.582 5.110 4.527 0.001 0.000 0.309 96 F C -0.792 175.087 175.800 0.132 0.000 1.108 96 F CA -1.637 56.480 58.000 0.195 0.000 0.971 96 F CB 0.990 40.056 39.000 0.111 0.000 1.279 96 F HN 0.390 nan 8.300 nan 0.000 0.441 97 V N 3.480 123.515 119.914 0.201 0.000 2.572 97 V HA 0.268 4.389 4.120 0.001 0.000 0.291 97 V C 1.468 177.669 176.094 0.179 0.000 1.039 97 V CA 0.892 63.256 62.300 0.107 0.000 1.055 97 V CB 0.785 32.714 31.823 0.177 0.000 0.969 97 V HN 1.160 nan 8.190 nan 0.000 0.482 98 G N 3.662 112.484 108.800 0.038 0.000 2.469 98 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 98 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 98 G C 1.751 176.690 174.900 0.066 0.000 1.150 98 G CA 1.267 46.435 45.100 0.113 0.000 0.763 98 G HN 0.879 nan 8.290 nan 0.000 0.561 99 S N 0.561 116.303 115.700 0.070 0.000 2.419 99 S HA 0.007 4.478 4.470 0.001 0.000 0.233 99 S C 2.257 176.915 174.600 0.098 0.000 1.016 99 S CA 1.018 59.281 58.200 0.105 0.000 0.974 99 S CB -0.372 62.925 63.200 0.162 0.000 0.786 99 S HN 0.324 nan 8.310 nan 0.000 0.492 100 L N 0.583 121.876 121.223 0.117 0.000 2.353 100 L HA 0.050 4.391 4.340 0.001 0.000 0.220 100 L C 2.140 178.991 176.870 -0.031 0.000 1.133 100 L CA 0.639 55.539 54.840 0.100 0.000 0.798 100 L CB -0.657 41.494 42.059 0.153 0.000 0.922 100 L HN 0.357 nan 8.230 nan 0.000 0.445 101 L N -1.380 119.747 121.223 -0.160 0.000 2.456 101 L HA -0.155 4.186 4.340 0.001 0.000 0.224 101 L C 1.908 178.614 176.870 -0.274 0.000 1.148 101 L CA 0.753 55.419 54.840 -0.290 0.000 0.825 101 L CB -0.375 41.463 42.059 -0.368 0.000 0.937 101 L HN 0.192 nan 8.230 nan 0.000 0.450 102 F N -0.252 119.699 119.950 0.002 0.000 2.710 102 F HA 0.111 4.639 4.527 0.001 0.000 0.298 102 F C 1.803 177.598 175.800 -0.008 0.000 1.137 102 F CA 0.221 58.216 58.000 -0.008 0.000 1.444 102 F CB -0.697 38.296 39.000 -0.011 0.000 1.111 102 F HN -0.048 nan 8.300 nan 0.000 0.580 103 G N -0.470 108.411 108.800 0.134 0.000 3.134 103 G HA2 0.328 4.288 3.960 0.001 0.000 0.158 103 G HA3 0.328 4.288 3.960 0.001 0.000 0.158 103 G C 0.785 175.723 174.900 0.065 0.000 1.334 103 G CA -0.443 44.718 45.100 0.102 0.000 1.001 103 G HN 0.065 nan 8.290 nan 0.000 0.600 104 L N 0.255 121.532 121.223 0.089 0.000 2.492 104 L HA 0.139 4.480 4.340 0.001 0.000 0.223 104 L C 2.547 179.440 176.870 0.037 0.000 1.132 104 L CA -0.089 54.814 54.840 0.105 0.000 0.850 104 L CB -0.140 42.052 42.059 0.223 0.000 0.966 104 L HN 0.297 nan 8.230 nan 0.000 0.454 105 L N 1.491 122.677 121.223 -0.062 0.000 2.013 105 L HA -0.116 4.225 4.340 0.001 0.000 0.212 105 L C -0.452 176.294 176.870 -0.206 0.000 1.073 105 L CA 2.280 56.974 54.840 -0.243 0.000 0.753 105 L CB -1.418 40.405 42.059 -0.394 0.000 0.890 105 L HN 0.094 nan 8.230 nan 0.000 0.432 106 P HA -0.152 nan 4.420 nan 0.000 0.216 106 P C 1.505 178.798 177.300 -0.012 0.000 1.150 106 P CA 1.606 64.639 63.100 -0.111 0.000 0.837 106 P CB -0.084 31.556 31.700 -0.100 0.000 0.786 107 R N -0.787 119.723 120.500 0.015 0.000 2.096 107 R HA -0.062 4.279 4.340 0.001 0.000 0.235 107 R C 2.336 178.715 176.300 0.132 0.000 1.127 107 R CA 1.176 57.325 56.100 0.081 0.000 0.968 107 R CB -0.919 29.437 30.300 0.093 0.000 0.861 107 R HN 0.227 nan 8.270 nan 0.000 0.440 108 I N 0.460 121.080 120.570 0.084 0.000 2.179 108 I HA -0.281 3.890 4.170 0.001 0.000 0.242 108 I C 1.973 178.151 176.117 0.101 0.000 1.088 108 I CA 1.011 62.364 61.300 0.089 0.000 1.357 108 I CB -0.204 37.807 38.000 0.019 0.000 1.051 108 I HN 0.107 nan 8.210 nan 0.000 0.409 109 I N 0.033 120.622 120.570 0.031 0.000 2.252 109 I HA -0.309 3.862 4.170 0.001 0.000 0.245 109 I C 2.578 178.786 176.117 0.152 0.000 1.102 109 I CA 1.721 63.063 61.300 0.070 0.000 1.385 109 I CB -1.714 36.259 38.000 -0.044 0.000 1.064 109 I HN 0.396 nan 8.210 nan 0.000 0.414 110 H N 0.814 119.916 119.070 0.053 0.000 2.321 110 H HA -0.184 4.372 4.556 -0.001 0.000 0.300 110 H C 2.220 177.604 175.328 0.093 0.000 1.087 110 H CA 1.692 57.774 56.048 0.057 0.000 1.319 110 H CB 0.047 29.829 29.762 0.034 0.000 1.379 110 H HN 0.175 nan 8.280 nan 0.000 0.501 111 L N 0.489 121.850 121.223 0.230 0.000 2.056 111 L HA -0.181 4.160 4.340 0.001 0.000 0.207 111 L C 2.331 179.303 176.870 0.170 0.000 1.078 111 L CA 1.553 56.508 54.840 0.191 0.000 0.749 111 L CB -1.199 40.997 42.059 0.228 0.000 0.901 111 L HN 0.197 nan 8.230 nan 0.000 0.433 112 Y N 0.553 120.905 120.300 0.087 0.000 2.181 112 Y HA -0.253 4.297 4.550 0.001 0.000 0.288 112 Y C 2.704 178.683 175.900 0.132 0.000 1.146 112 Y CA 1.937 60.125 58.100 0.147 0.000 1.164 112 Y CB -0.197 38.350 38.460 0.145 0.000 0.982 112 Y HN 0.172 nan 8.280 nan 0.000 0.515 113 R N -0.303 120.242 120.500 0.074 0.000 2.081 113 R HA -0.211 4.130 4.340 0.001 0.000 0.235 113 R C 2.329 178.561 176.300 -0.112 0.000 1.131 113 R CA 1.930 57.996 56.100 -0.057 0.000 0.960 113 R CB -0.411 29.829 30.300 -0.099 0.000 0.856 113 R HN 0.484 nan 8.270 nan 0.000 0.436 114 Q N -0.082 119.637 119.800 -0.134 0.000 2.084 114 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 114 Q C 2.162 178.083 176.000 -0.131 0.000 0.978 114 Q CA 1.608 57.337 55.803 -0.123 0.000 0.844 114 Q CB -0.119 28.569 28.738 -0.084 0.000 0.898 114 Q HN 0.388 nan 8.270 nan 0.000 0.426 115 A N 0.258 122.971 122.820 -0.178 0.000 2.067 115 A HA -0.107 4.214 4.320 0.001 0.000 0.219 115 A C 0.469 177.671 177.584 -0.636 0.000 1.158 115 A CA 0.858 52.669 52.037 -0.377 0.000 0.661 115 A CB 0.015 18.766 19.000 -0.416 0.000 0.801 115 A HN 0.317 nan 8.150 nan 0.000 0.452 116 H N -1.015 117.957 119.070 -0.163 0.000 2.380 116 H HA 0.193 4.749 4.556 0.001 0.000 0.231 116 H C -2.125 173.132 175.328 -0.117 0.000 1.415 116 H CA -1.440 54.519 56.048 -0.148 0.000 1.433 116 H CB 0.628 30.232 29.762 -0.264 0.000 1.544 116 H HN 0.323 nan 8.280 nan 0.000 0.503 117 P HA -0.098 nan 4.420 nan 0.000 0.222 117 P C 0.828 178.126 177.300 -0.003 0.000 1.147 117 P CA 0.838 63.925 63.100 -0.021 0.000 0.790 117 P CB 0.619 32.302 31.700 -0.028 0.000 0.780 118 N N -0.445 118.271 118.700 0.027 0.000 2.398 118 N HA 0.039 4.780 4.740 0.001 0.000 0.188 118 N C 0.554 176.068 175.510 0.006 0.000 1.122 118 N CA 0.005 53.071 53.050 0.027 0.000 0.866 118 N CB 0.045 38.564 38.487 0.053 0.000 0.970 118 N HN 0.211 nan 8.380 nan 0.000 0.462 119 L N 1.290 122.500 121.223 -0.022 0.000 2.292 119 L HA 0.281 4.622 4.340 0.001 0.000 0.284 119 L C 0.356 177.154 176.870 -0.120 0.000 1.065 119 L CA -0.560 54.193 54.840 -0.144 0.000 0.806 119 L CB 0.907 42.803 42.059 -0.272 0.000 1.175 119 L HN -0.119 nan 8.230 nan 0.000 0.431 120 R N 5.548 125.972 120.500 -0.128 0.000 2.202 120 R HA 0.489 4.830 4.340 0.001 0.000 0.334 120 R C -1.180 175.076 176.300 -0.073 0.000 1.036 120 R CA -0.346 55.707 56.100 -0.078 0.000 0.878 120 R CB 0.303 30.570 30.300 -0.056 0.000 1.067 120 R HN 0.763 nan 8.270 nan 0.000 0.457 121 I N 4.481 125.030 120.570 -0.034 0.000 2.328 121 I HA 0.186 4.357 4.170 0.001 0.000 0.287 121 I C -0.196 175.913 176.117 -0.013 0.000 1.012 121 I CA -0.302 61.003 61.300 0.009 0.000 1.195 121 I CB 1.644 39.685 38.000 0.069 0.000 1.350 121 I HN 0.514 nan 8.210 nan 0.000 0.464 122 E N 7.284 127.482 120.200 -0.003 0.000 2.156 122 E HA 0.527 4.878 4.350 0.001 0.000 0.279 122 E C -1.071 175.442 176.600 -0.145 0.000 0.965 122 E CA -0.643 55.697 56.400 -0.100 0.000 0.789 122 E CB 2.012 31.711 29.700 -0.002 0.000 1.098 122 E HN 0.458 nan 8.360 nan 0.000 0.397 123 L N 3.780 124.838 121.223 -0.275 0.000 2.296 123 L HA 0.443 4.784 4.340 0.001 0.000 0.286 123 L C -1.078 175.680 176.870 -0.186 0.000 1.023 123 L CA -0.867 53.943 54.840 -0.050 0.000 0.812 123 L CB 0.536 42.605 42.059 0.016 0.000 1.223 123 L HN 0.521 nan 8.230 nan 0.000 0.421 124 Y N 1.276 121.760 120.300 0.307 0.000 2.326 124 Y HA 0.249 4.801 4.550 0.004 0.000 0.329 124 Y C 0.167 175.868 175.900 -0.331 0.000 0.973 124 Y CA -0.726 57.404 58.100 0.051 0.000 1.162 124 Y CB 1.703 40.175 38.460 0.019 0.000 1.147 124 Y HN 0.508 nan 8.280 nan 0.000 0.456 125 E N 6.117 126.045 120.200 -0.453 0.000 2.324 125 E HA 0.454 4.804 4.350 0.001 0.000 0.271 125 E C -0.807 175.576 176.600 -0.361 0.000 1.028 125 E CA -0.165 55.706 56.400 -0.881 0.000 0.890 125 E CB 0.474 29.839 29.700 -0.558 0.000 1.004 125 E HN 0.760 nan 8.360 nan 0.000 0.431 126 M N 1.737 121.146 119.600 -0.319 0.000 2.490 126 M HA 0.458 4.939 4.480 0.001 0.000 0.286 126 M C -0.228 176.036 176.300 -0.059 0.000 1.185 126 M CA -1.011 54.216 55.300 -0.122 0.000 0.912 126 M CB 1.116 33.679 32.600 -0.063 0.000 1.744 126 M HN 0.380 nan 8.290 nan 0.000 0.494 127 G N 0.944 109.738 108.800 -0.010 0.000 2.664 127 G HA2 0.359 4.320 3.960 0.001 0.000 0.242 127 G HA3 0.359 4.320 3.960 0.001 0.000 0.242 127 G C 0.414 175.348 174.900 0.057 0.000 1.225 127 G CA 0.046 45.170 45.100 0.039 0.000 0.849 127 G HN 0.881 nan 8.290 nan 0.000 0.581 128 T N 0.220 114.829 114.554 0.093 0.000 2.684 128 T HA -0.163 4.188 4.350 0.001 0.000 0.267 128 T C 2.296 177.036 174.700 0.066 0.000 1.036 128 T CA 1.612 63.772 62.100 0.100 0.000 1.148 128 T CB -0.185 68.760 68.868 0.128 0.000 0.863 128 T HN 0.602 nan 8.240 nan 0.000 0.436 129 K N 1.169 121.602 120.400 0.054 0.000 2.032 129 K HA -0.078 4.243 4.320 0.001 0.000 0.209 129 K C 2.467 179.080 176.600 0.022 0.000 1.048 129 K CA 1.363 57.670 56.287 0.034 0.000 0.927 129 K CB -0.366 32.152 32.500 0.031 0.000 0.712 129 K HN 0.283 nan 8.250 nan 0.000 0.441 130 A N 0.987 123.818 122.820 0.018 0.000 2.019 130 A HA -0.201 4.120 4.320 0.001 0.000 0.219 130 A C 1.880 179.461 177.584 -0.005 0.000 1.164 130 A CA 1.460 53.498 52.037 0.002 0.000 0.644 130 A CB -0.431 18.566 19.000 -0.005 0.000 0.805 130 A HN 0.527 nan 8.150 nan 0.000 0.449 131 Q N -0.880 118.925 119.800 0.008 0.000 2.291 131 Q HA -0.101 4.239 4.340 0.001 0.000 0.205 131 Q C 1.976 177.967 176.000 -0.015 0.000 0.970 131 Q CA 1.572 57.377 55.803 0.002 0.000 0.876 131 Q CB -0.355 28.400 28.738 0.029 0.000 0.935 131 Q HN 0.695 nan 8.270 nan 0.000 0.455 132 T N 1.111 115.660 114.554 -0.008 0.000 2.622 132 T HA -0.154 4.197 4.350 0.001 0.000 0.266 132 T C 1.536 176.217 174.700 -0.031 0.000 1.047 132 T CA 1.227 63.316 62.100 -0.019 0.000 1.159 132 T CB -0.118 68.749 68.868 -0.002 0.000 0.863 132 T HN 0.225 nan 8.240 nan 0.000 0.422 133 E N 1.086 121.270 120.200 -0.027 0.000 2.150 133 E HA 0.050 4.401 4.350 0.001 0.000 0.193 133 E C 2.502 179.074 176.600 -0.046 0.000 0.985 133 E CA 0.920 57.300 56.400 -0.034 0.000 0.814 133 E CB -0.554 29.129 29.700 -0.029 0.000 0.752 133 E HN 0.497 nan 8.360 nan 0.000 0.466 134 A N 1.107 123.897 122.820 -0.051 0.000 1.902 134 A HA -0.150 4.171 4.320 0.001 0.000 0.217 134 A C 2.372 179.914 177.584 -0.069 0.000 1.181 134 A CA 1.118 53.112 52.037 -0.071 0.000 0.623 134 A CB -0.676 18.279 19.000 -0.075 0.000 0.818 134 A HN 0.188 nan 8.150 nan 0.000 0.443 135 L N -0.816 120.370 121.223 -0.060 0.000 2.027 135 L HA -0.173 4.167 4.340 0.001 0.000 0.206 135 L C 2.617 179.449 176.870 -0.063 0.000 1.074 135 L CA 1.622 56.422 54.840 -0.067 0.000 0.745 135 L CB -0.389 41.622 42.059 -0.080 0.000 0.898 135 L HN 0.323 nan 8.230 nan 0.000 0.433 136 K N 0.040 120.406 120.400 -0.056 0.000 2.103 136 K HA -0.203 4.118 4.320 0.001 0.000 0.207 136 K C 1.773 178.345 176.600 -0.046 0.000 1.048 136 K CA 1.529 57.787 56.287 -0.048 0.000 0.930 136 K CB -0.060 32.416 32.500 -0.040 0.000 0.716 136 K HN 0.412 nan 8.250 nan 0.000 0.444 137 E N -0.974 119.197 120.200 -0.049 0.000 2.478 137 E HA 0.022 4.373 4.350 0.001 0.000 0.194 137 E C 0.733 177.301 176.600 -0.054 0.000 1.045 137 E CA 0.309 56.680 56.400 -0.049 0.000 0.868 137 E CB 0.524 30.193 29.700 -0.052 0.000 0.885 137 E HN 0.468 nan 8.360 nan 0.000 0.505 138 G N 1.837 110.602 108.800 -0.059 0.000 2.136 138 G HA2 -0.346 3.615 3.960 0.001 0.000 0.242 138 G HA3 -0.346 3.615 3.960 0.001 0.000 0.242 138 G C 0.857 175.713 174.900 -0.073 0.000 0.989 138 G CA 0.416 45.481 45.100 -0.058 0.000 0.682 138 G HN 0.223 nan 8.290 nan 0.000 0.522 139 R N -0.309 120.131 120.500 -0.099 0.000 2.153 139 R HA 0.277 4.618 4.340 0.001 0.000 0.218 139 R C 1.612 177.801 176.300 -0.185 0.000 1.072 139 R CA 1.470 57.472 56.100 -0.162 0.000 0.990 139 R CB -0.001 30.183 30.300 -0.193 0.000 0.889 139 R HN 0.786 nan 8.270 nan 0.000 0.452 140 I N -3.654 116.852 120.570 -0.107 0.000 3.042 140 I HA 0.353 4.524 4.170 0.001 0.000 0.310 140 I C -0.524 175.574 176.117 -0.031 0.000 1.117 140 I CA -0.909 60.368 61.300 -0.038 0.000 1.003 140 I CB 2.428 40.432 38.000 0.006 0.000 1.228 140 I HN -0.269 nan 8.210 nan 0.000 0.443 141 D N 2.227 122.620 120.400 -0.011 0.000 2.422 141 D HA 0.359 5.000 4.640 0.001 0.000 0.218 141 D C 0.399 176.655 176.300 -0.073 0.000 1.047 141 D CA 0.574 54.547 54.000 -0.044 0.000 0.885 141 D CB 1.364 42.142 40.800 -0.037 0.000 1.035 141 D HN 0.678 nan 8.370 nan 0.000 0.502 142 A N 0.151 122.943 122.820 -0.047 0.000 2.574 142 A HA 0.659 4.979 4.320 0.001 0.000 0.297 142 A C -0.539 177.020 177.584 -0.041 0.000 1.062 142 A CA -0.432 51.545 52.037 -0.099 0.000 0.686 142 A CB 2.064 20.968 19.000 -0.159 0.000 1.285 142 A HN 0.017 nan 8.150 nan 0.000 0.403 143 G N 0.312 109.051 108.800 -0.103 0.000 2.609 143 G HA2 0.598 4.559 3.960 0.001 0.000 0.308 143 G HA3 0.598 4.559 3.960 0.001 0.000 0.308 143 G C -1.211 173.659 174.900 -0.050 0.000 1.369 143 G CA -0.406 44.704 45.100 0.015 0.000 0.958 143 G HN 0.416 nan 8.290 nan 0.000 0.499 144 F N 2.076 122.122 119.950 0.161 0.000 2.404 144 F HA 0.614 5.143 4.527 0.003 0.000 0.358 144 F C 1.025 176.947 175.800 0.203 0.000 1.120 144 F CA 0.089 58.200 58.000 0.186 0.000 1.144 144 F CB 2.070 41.187 39.000 0.196 0.000 1.133 144 F HN 0.610 nan 8.300 nan 0.000 0.495 145 G N 2.484 111.492 108.800 0.347 0.000 2.949 145 G HA2 0.560 4.520 3.960 0.001 0.000 0.285 145 G HA3 0.560 4.520 3.960 0.001 0.000 0.285 145 G C -0.205 174.898 174.900 0.338 0.000 1.395 145 G CA -0.885 44.396 45.100 0.301 0.000 0.901 145 G HN 0.546 nan 8.290 nan 0.000 0.519 146 R N -0.808 119.880 120.500 0.313 0.000 2.596 146 R HA 0.347 4.688 4.340 0.001 0.000 0.369 146 R C -0.176 176.294 176.300 0.284 0.000 1.042 146 R CA 0.014 56.318 56.100 0.339 0.000 1.120 146 R CB 0.014 30.571 30.300 0.428 0.000 1.353 146 R HN 0.500 nan 8.270 nan 0.000 0.564 147 L N -3.870 117.507 121.223 0.257 0.000 2.940 147 L HA 0.514 4.855 4.340 0.001 0.000 0.270 147 L C -1.685 175.055 176.870 -0.216 0.000 1.030 147 L CA -1.327 53.571 54.840 0.096 0.000 0.928 147 L CB 1.754 43.822 42.059 0.014 0.000 1.506 147 L HN -0.251 nan 8.230 nan 0.000 0.405 148 K N 1.584 121.644 120.400 -0.568 0.000 2.293 148 K HA 0.686 5.007 4.320 0.001 0.000 0.267 148 K C -1.558 174.732 176.600 -0.517 0.000 1.010 148 K CA -0.475 55.239 56.287 -0.955 0.000 0.875 148 K CB 1.107 32.779 32.500 -1.380 0.000 1.106 148 K HN 0.673 nan 8.250 nan 0.000 0.450 149 I N 3.371 123.739 120.570 -0.336 0.000 2.330 149 I HA 0.127 4.298 4.170 0.001 0.000 0.289 149 I C -0.172 175.895 176.117 -0.084 0.000 1.001 149 I CA -0.613 60.599 61.300 -0.146 0.000 1.193 149 I CB 1.930 39.909 38.000 -0.036 0.000 1.345 149 I HN 0.553 nan 8.210 nan 0.000 0.461 150 S N 5.455 121.099 115.700 -0.093 0.000 2.510 150 S HA 0.169 4.640 4.470 0.001 0.000 0.279 150 S C -0.360 174.251 174.600 0.018 0.000 1.284 150 S CA -0.200 57.985 58.200 -0.024 0.000 1.059 150 S CB 0.287 63.456 63.200 -0.052 0.000 0.901 150 S HN 0.570 nan 8.310 nan 0.000 0.491 151 D N 2.731 123.162 120.400 0.050 0.000 2.990 151 D HA 0.243 4.884 4.640 0.001 0.000 0.227 151 D C -2.118 174.191 176.300 0.014 0.000 1.249 151 D CA -1.758 52.254 54.000 0.020 0.000 0.891 151 D CB 2.141 42.949 40.800 0.013 0.000 1.647 151 D HN 0.138 nan 8.370 nan 0.000 0.530 152 P HA -0.084 nan 4.420 nan 0.000 0.219 152 P C 0.987 178.280 177.300 -0.013 0.000 1.146 152 P CA 0.770 63.869 63.100 -0.002 0.000 0.808 152 P CB 0.177 31.874 31.700 -0.005 0.000 0.779 153 A N -0.368 122.440 122.820 -0.020 0.000 2.167 153 A HA 0.137 4.458 4.320 0.001 0.000 0.214 153 A C 1.442 178.993 177.584 -0.055 0.000 1.151 153 A CA 0.221 52.238 52.037 -0.033 0.000 0.735 153 A CB -0.916 18.064 19.000 -0.032 0.000 0.802 153 A HN 0.396 nan 8.150 nan 0.000 0.467 154 I N -3.401 117.130 120.570 -0.066 0.000 3.108 154 I HA 0.720 4.891 4.170 0.001 0.000 0.312 154 I C -0.855 175.171 176.117 -0.153 0.000 1.095 154 I CA -1.367 59.852 61.300 -0.136 0.000 1.000 154 I CB 2.390 40.273 38.000 -0.195 0.000 1.229 154 I HN 0.110 nan 8.210 nan 0.000 0.454 155 K N 1.063 121.307 120.400 -0.260 0.000 2.495 155 K HA 0.676 4.997 4.320 0.001 0.000 0.268 155 K C -1.715 174.647 176.600 -0.397 0.000 1.008 155 K CA -0.963 55.210 56.287 -0.190 0.000 0.882 155 K CB 2.076 34.538 32.500 -0.062 0.000 1.443 155 K HN 0.809 nan 8.250 nan 0.000 0.447 156 H N -0.696 118.356 119.070 -0.030 0.000 2.895 156 H HA 0.492 5.048 4.556 0.001 0.000 0.373 156 H C -1.333 174.021 175.328 0.042 0.000 1.174 156 H CA -0.836 55.212 56.048 0.000 0.000 1.144 156 H CB 2.538 32.262 29.762 -0.063 0.000 1.793 156 H HN 0.605 nan 8.280 nan 0.000 0.551 157 S N 1.631 117.440 115.700 0.182 0.000 2.594 157 S HA 0.245 4.715 4.470 0.001 0.000 0.296 157 S C -0.989 173.697 174.600 0.143 0.000 1.124 157 S CA -0.727 57.513 58.200 0.066 0.000 1.011 157 S CB 1.345 64.392 63.200 -0.255 0.000 1.016 157 S HN 0.463 nan 8.310 nan 0.000 0.485 158 L N 4.850 126.125 121.223 0.086 0.000 2.418 158 L HA 0.300 4.641 4.340 0.001 0.000 0.274 158 L C 0.614 177.518 176.870 0.058 0.000 1.135 158 L CA 0.413 55.106 54.840 -0.245 0.000 0.870 158 L CB -0.196 41.702 42.059 -0.269 0.000 1.154 158 L HN 0.792 nan 8.230 nan 0.000 0.462 159 L N 4.894 126.156 121.223 0.065 0.000 2.034 159 L HA 0.144 4.485 4.340 0.001 0.000 0.203 159 L C 0.961 178.088 176.870 0.429 0.000 1.074 159 L CA 0.784 55.860 54.840 0.393 0.000 0.748 159 L CB -0.299 41.956 42.059 0.327 0.000 0.905 159 L HN 0.793 nan 8.230 nan 0.000 0.439 160 R N -1.518 119.065 120.500 0.138 0.000 2.741 160 R HA 0.318 4.659 4.340 0.001 0.000 0.276 160 R C -1.548 174.673 176.300 -0.132 0.000 1.028 160 R CA -0.851 55.207 56.100 -0.071 0.000 0.865 160 R CB 0.903 31.057 30.300 -0.242 0.000 1.268 160 R HN -0.172 nan 8.270 nan 0.000 0.475 161 N N 0.756 119.351 118.700 -0.175 0.000 2.399 161 N HA 0.228 4.969 4.740 0.001 0.000 0.295 161 N C -1.116 174.322 175.510 -0.119 0.000 1.048 161 N CA -0.558 52.419 53.050 -0.121 0.000 0.886 161 N CB 1.925 40.351 38.487 -0.102 0.000 1.185 161 N HN 0.439 nan 8.380 nan 0.000 0.487 162 E N 1.218 121.397 120.200 -0.036 0.000 2.242 162 E HA 0.265 4.615 4.350 0.001 0.000 0.275 162 E C -0.081 176.533 176.600 0.023 0.000 1.002 162 E CA -0.598 55.798 56.400 -0.007 0.000 0.841 162 E CB 1.969 31.710 29.700 0.068 0.000 1.109 162 E HN 0.172 nan 8.360 nan 0.000 0.394 163 R N 1.488 121.996 120.500 0.013 0.000 2.643 163 R HA 0.176 4.517 4.340 0.001 0.000 0.270 163 R C -0.056 176.287 176.300 0.072 0.000 1.061 163 R CA -0.057 56.059 56.100 0.028 0.000 1.107 163 R CB 0.388 30.694 30.300 0.010 0.000 0.999 163 R HN 0.309 nan 8.270 nan 0.000 0.460 164 L N 3.501 124.770 121.223 0.077 0.000 2.357 164 L HA 0.351 4.692 4.340 0.001 0.000 0.273 164 L C 0.094 177.017 176.870 0.089 0.000 1.080 164 L CA -0.421 54.489 54.840 0.117 0.000 0.803 164 L CB 1.022 43.141 42.059 0.100 0.000 1.174 164 L HN 0.364 nan 8.230 nan 0.000 0.443 165 M N 2.200 121.878 119.600 0.131 0.000 2.664 165 M HA 0.438 4.919 4.480 0.001 0.000 0.314 165 M C -0.690 175.688 176.300 0.129 0.000 1.200 165 M CA -0.840 54.538 55.300 0.129 0.000 0.916 165 M CB 2.007 34.732 32.600 0.209 0.000 1.717 165 M HN 0.104 nan 8.290 nan 0.000 0.470 166 V N 1.702 121.664 119.914 0.080 0.000 2.333 166 V HA 0.538 4.659 4.120 0.001 0.000 0.274 166 V C 0.350 176.432 176.094 -0.019 0.000 1.028 166 V CA -1.034 61.289 62.300 0.038 0.000 0.851 166 V CB 0.655 32.476 31.823 -0.003 0.000 1.000 166 V HN 0.927 nan 8.190 nan 0.000 0.456 167 A N 5.761 128.548 122.820 -0.055 0.000 2.354 167 A HA 0.725 5.046 4.320 0.001 0.000 0.281 167 A C -0.062 177.407 177.584 -0.192 0.000 1.174 167 A CA -0.231 51.664 52.037 -0.237 0.000 0.828 167 A CB 0.533 19.374 19.000 -0.266 0.000 1.099 167 A HN 1.403 nan 8.150 nan 0.000 0.516 168 V N 0.804 120.586 119.914 -0.220 0.000 3.078 168 V HA 0.512 4.633 4.120 0.001 0.000 0.311 168 V C 0.061 176.098 176.094 -0.095 0.000 1.138 168 V CA -1.034 61.172 62.300 -0.156 0.000 1.007 168 V CB 1.462 33.164 31.823 -0.201 0.000 1.045 168 V HN 0.937 nan 8.190 nan 0.000 0.432 169 H N 1.640 120.667 119.070 -0.071 0.000 2.790 169 H HA 0.370 4.927 4.556 0.001 0.000 0.358 169 H C 1.304 176.611 175.328 -0.034 0.000 1.103 169 H CA 0.602 56.622 56.048 -0.047 0.000 1.426 169 H CB 2.149 31.913 29.762 0.003 0.000 1.424 169 H HN 1.061 nan 8.280 nan 0.000 0.599 170 A N 3.339 125.852 122.820 -0.511 0.000 2.024 170 A HA -0.203 4.118 4.320 0.001 0.000 0.220 170 A C 2.364 179.913 177.584 -0.058 0.000 1.164 170 A CA 1.851 53.715 52.037 -0.287 0.000 0.643 170 A CB -0.623 18.128 19.000 -0.415 0.000 0.806 170 A HN 0.764 nan 8.150 nan 0.000 0.451 171 S N -1.317 114.471 115.700 0.147 0.000 2.522 171 S HA -0.039 4.432 4.470 0.001 0.000 0.227 171 S C 0.876 175.560 174.600 0.139 0.000 0.986 171 S CA -0.097 58.212 58.200 0.182 0.000 0.929 171 S CB -0.584 62.771 63.200 0.258 0.000 0.769 171 S HN 0.631 nan 8.310 nan 0.000 0.529 172 H N 3.227 122.350 119.070 0.088 0.000 2.848 172 H HA 0.161 4.718 4.556 0.001 0.000 0.341 172 H C -1.723 173.618 175.328 0.021 0.000 1.060 172 H CA -1.088 54.988 56.048 0.046 0.000 1.444 172 H CB 1.169 30.956 29.762 0.041 0.000 1.446 172 H HN 0.042 nan 8.280 nan 0.000 0.583 173 P HA -0.195 nan 4.420 nan 0.000 0.216 173 P C 1.860 179.262 177.300 0.170 0.000 1.154 173 P CA 1.206 64.335 63.100 0.048 0.000 0.865 173 P CB 0.155 31.831 31.700 -0.039 0.000 0.789 174 L N -1.151 120.302 121.223 0.383 0.000 2.129 174 L HA -0.215 4.126 4.340 0.001 0.000 0.212 174 L C 2.206 179.127 176.870 0.085 0.000 1.087 174 L CA 1.413 56.363 54.840 0.182 0.000 0.757 174 L CB -0.995 41.104 42.059 0.066 0.000 0.896 174 L HN 0.027 nan 8.230 nan 0.000 0.434 175 N N -0.408 118.346 118.700 0.091 0.000 2.453 175 N HA -0.169 4.572 4.740 0.001 0.000 0.183 175 N C 1.773 177.294 175.510 0.018 0.000 1.041 175 N CA 0.714 53.782 53.050 0.028 0.000 0.900 175 N CB 0.076 38.569 38.487 0.011 0.000 0.961 175 N HN 0.248 nan 8.380 nan 0.000 0.443 176 Q N -0.688 119.131 119.800 0.032 0.000 2.437 176 Q HA 0.002 4.343 4.340 0.001 0.000 0.210 176 Q C 0.456 176.464 176.000 0.014 0.000 0.972 176 Q CA 0.677 56.491 55.803 0.019 0.000 0.903 176 Q CB 0.011 28.762 28.738 0.022 0.000 0.967 176 Q HN 0.472 nan 8.270 nan 0.000 0.486 177 M N -0.318 119.291 119.600 0.016 0.000 2.549 177 M HA 0.110 4.591 4.480 0.001 0.000 0.273 177 M C 1.379 177.677 176.300 -0.003 0.000 1.213 177 M CA 0.047 55.351 55.300 0.006 0.000 0.976 177 M CB 0.065 32.670 32.600 0.007 0.000 1.457 177 M HN 0.043 nan 8.290 nan 0.000 0.485 178 K N 1.185 121.585 120.400 -0.001 0.000 2.063 178 K HA -0.182 4.139 4.320 0.001 0.000 0.208 178 K C 0.746 177.345 176.600 -0.002 0.000 1.048 178 K CA 1.609 57.895 56.287 -0.001 0.000 0.928 178 K CB 0.332 32.830 32.500 -0.003 0.000 0.713 178 K HN 0.246 nan 8.250 nan 0.000 0.442 179 D N -0.261 120.136 120.400 -0.005 0.000 2.348 179 D HA -0.055 4.586 4.640 0.001 0.000 0.211 179 D C 1.602 177.896 176.300 -0.011 0.000 0.998 179 D CA 0.560 54.556 54.000 -0.006 0.000 0.873 179 D CB 0.448 41.245 40.800 -0.005 0.000 0.925 179 D HN 0.132 nan 8.370 nan 0.000 0.524 180 K N 0.109 120.500 120.400 -0.014 0.000 2.325 180 K HA 0.228 4.548 4.320 0.001 0.000 0.203 180 K C 0.670 177.244 176.600 -0.043 0.000 1.128 180 K CA 0.853 57.129 56.287 -0.020 0.000 0.931 180 K CB 1.422 33.916 32.500 -0.010 0.000 1.125 180 K HN 0.149 nan 8.250 nan 0.000 0.487 181 G N 1.048 109.817 108.800 -0.052 0.000 2.570 181 G HA2 -0.070 3.891 3.960 0.001 0.000 0.686 181 G HA3 -0.070 3.891 3.960 0.001 0.000 0.686 181 G C -0.744 174.073 174.900 -0.138 0.000 1.257 181 G CA -0.386 44.655 45.100 -0.098 0.000 0.846 181 G HN 0.391 nan 8.290 nan 0.000 0.627 182 V N -2.348 117.455 119.914 -0.185 0.000 3.156 182 V HA 1.005 5.125 4.120 0.001 0.000 0.311 182 V C -0.002 175.874 176.094 -0.363 0.000 1.208 182 V CA -1.104 61.087 62.300 -0.181 0.000 1.063 182 V CB 1.681 33.480 31.823 -0.039 0.000 1.098 182 V HN 1.229 nan 8.190 nan 0.000 0.452 183 H N -0.627 118.435 119.070 -0.014 0.000 2.710 183 H HA 0.648 5.205 4.556 0.002 0.000 0.361 183 H C 0.765 176.075 175.328 -0.029 0.000 1.175 183 H CA -0.474 55.550 56.048 -0.041 0.000 1.206 183 H CB 1.793 31.524 29.762 -0.051 0.000 1.750 183 H HN 0.577 nan 8.280 nan 0.000 0.553 184 L N 0.568 121.818 121.223 0.045 0.000 2.043 184 L HA -0.254 4.087 4.340 0.001 0.000 0.212 184 L C 2.001 178.975 176.870 0.175 0.000 1.075 184 L CA 1.625 56.449 54.840 -0.026 0.000 0.752 184 L CB -0.377 41.494 42.059 -0.313 0.000 0.891 184 L HN 0.731 nan 8.230 nan 0.000 0.432 185 N N -1.243 117.537 118.700 0.132 0.000 2.573 185 N HA -0.180 4.561 4.740 0.001 0.000 0.187 185 N C 0.923 176.510 175.510 0.128 0.000 1.107 185 N CA 1.062 54.193 53.050 0.135 0.000 0.918 185 N CB -0.494 38.031 38.487 0.064 0.000 0.966 185 N HN 0.346 nan 8.380 nan 0.000 0.448 186 D N 0.178 120.660 120.400 0.138 0.000 2.355 186 D HA 0.089 4.730 4.640 0.001 0.000 0.218 186 D C 1.358 177.733 176.300 0.125 0.000 1.004 186 D CA 0.271 54.342 54.000 0.119 0.000 0.880 186 D CB 0.467 41.334 40.800 0.112 0.000 0.911 186 D HN 0.401 nan 8.370 nan 0.000 0.528 187 L N 0.874 122.195 121.223 0.165 0.000 2.664 187 L HA 0.171 4.512 4.340 0.001 0.000 0.233 187 L C 2.255 179.185 176.870 0.099 0.000 1.113 187 L CA 0.012 54.946 54.840 0.157 0.000 0.896 187 L CB 0.099 42.306 42.059 0.246 0.000 1.163 187 L HN -0.025 nan 8.230 nan 0.000 0.497 188 I N -1.869 118.755 120.570 0.090 0.000 2.493 188 I HA -0.139 4.032 4.170 0.001 0.000 0.254 188 I C 0.730 176.823 176.117 -0.041 0.000 1.160 188 I CA 1.555 62.843 61.300 -0.020 0.000 1.445 188 I CB -0.501 37.508 38.000 0.015 0.000 1.086 188 I HN 0.178 nan 8.210 nan 0.000 0.433 189 D N 1.313 121.717 120.400 0.006 0.000 2.363 189 D HA 0.139 4.780 4.640 0.001 0.000 0.214 189 D C 0.504 176.817 176.300 0.021 0.000 1.093 189 D CA 0.172 54.175 54.000 0.005 0.000 0.837 189 D CB 0.402 41.212 40.800 0.017 0.000 0.948 189 D HN 0.429 nan 8.370 nan 0.000 0.507 190 E N 0.774 120.992 120.200 0.031 0.000 2.318 190 E HA 0.192 4.543 4.350 0.001 0.000 0.265 190 E C 0.310 176.921 176.600 0.017 0.000 1.069 190 E CA -0.280 56.152 56.400 0.053 0.000 0.893 190 E CB 1.327 31.067 29.700 0.068 0.000 1.076 190 E HN -0.016 nan 8.360 nan 0.000 0.414 191 K N 1.839 122.258 120.400 0.031 0.000 2.315 191 K HA 0.275 4.596 4.320 0.001 0.000 0.291 191 K C -0.030 176.580 176.600 0.016 0.000 1.074 191 K CA 0.067 56.364 56.287 0.016 0.000 0.936 191 K CB 0.050 32.565 32.500 0.024 0.000 1.049 191 K HN 0.274 nan 8.250 nan 0.000 0.471 192 I N 4.726 125.297 120.570 0.001 0.000 2.336 192 I HA 0.169 4.339 4.170 0.001 0.000 0.292 192 I C -0.017 176.126 176.117 0.043 0.000 0.991 192 I CA -0.760 60.552 61.300 0.020 0.000 1.227 192 I CB 0.976 38.970 38.000 -0.010 0.000 1.366 192 I HN 0.329 nan 8.210 nan 0.000 0.466 193 L N 7.438 128.711 121.223 0.084 0.000 2.261 193 L HA 0.445 4.786 4.340 0.001 0.000 0.289 193 L C -0.147 176.837 176.870 0.190 0.000 1.059 193 L CA -0.319 54.595 54.840 0.124 0.000 0.816 193 L CB 0.462 42.599 42.059 0.130 0.000 1.191 193 L HN 0.435 nan 8.230 nan 0.000 0.431 194 L N 4.160 125.465 121.223 0.137 0.000 2.400 194 L HA 0.619 4.960 4.340 0.001 0.000 0.264 194 L C -0.641 176.337 176.870 0.180 0.000 1.061 194 L CA -0.812 54.069 54.840 0.068 0.000 0.799 194 L CB 1.377 43.443 42.059 0.013 0.000 1.240 194 L HN 0.492 nan 8.230 nan 0.000 0.461 195 Y N -1.026 119.367 120.300 0.155 0.000 2.732 195 Y HA 0.562 5.114 4.550 0.002 0.000 0.342 195 Y C -3.162 172.848 175.900 0.183 0.000 1.203 195 Y CA -2.096 56.077 58.100 0.121 0.000 1.092 195 Y CB 0.380 38.879 38.460 0.066 0.000 1.345 195 Y HN 0.256 nan 8.280 nan 0.000 0.458 196 P HA 0.231 nan 4.420 nan 0.000 0.297 196 P C 0.119 177.519 177.300 0.167 0.000 1.307 196 P CA -0.198 63.064 63.100 0.270 0.000 0.773 196 P CB 1.500 33.329 31.700 0.215 0.000 1.265 197 S N -2.767 113.010 115.700 0.128 0.000 2.577 197 S HA 0.089 4.559 4.470 0.001 0.000 0.219 197 S C 0.897 175.540 174.600 0.071 0.000 0.962 197 S CA -0.307 57.947 58.200 0.089 0.000 0.921 197 S CB -1.118 62.127 63.200 0.075 0.000 0.789 197 S HN 0.553 nan 8.310 nan 0.000 0.497 198 S N 1.857 117.603 115.700 0.078 0.000 2.608 198 S HA 0.482 4.953 4.470 0.001 0.000 0.261 198 S C -2.777 171.856 174.600 0.056 0.000 1.314 198 S CA -1.182 57.054 58.200 0.061 0.000 0.992 198 S CB -0.587 62.651 63.200 0.063 0.000 0.935 198 S HN 0.112 nan 8.310 nan 0.000 0.564 199 P HA 0.152 nan 4.420 nan 0.000 0.266 199 P C -0.424 176.900 177.300 0.041 0.000 1.193 199 P CA -0.097 63.025 63.100 0.036 0.000 0.770 199 P CB 0.310 32.026 31.700 0.026 0.000 0.836 200 K N 2.959 123.379 120.400 0.034 0.000 2.154 200 K HA 0.347 4.668 4.320 0.001 0.000 0.264 200 K C -2.018 174.597 176.600 0.024 0.000 1.008 200 K CA -1.692 54.615 56.287 0.033 0.000 0.937 200 K CB -0.444 32.071 32.500 0.025 0.000 1.002 200 K HN 0.404 nan 8.250 nan 0.000 0.469 201 P HA 0.182 nan 4.420 nan 0.000 0.278 201 P C -0.746 176.583 177.300 0.050 0.000 1.238 201 P CA -0.355 62.761 63.100 0.027 0.000 0.794 201 P CB 0.693 32.400 31.700 0.011 0.000 0.955 202 N N 0.211 118.953 118.700 0.069 0.000 3.278 202 N HA 0.142 4.883 4.740 0.001 0.000 0.307 202 N C 0.483 176.084 175.510 0.151 0.000 1.551 202 N CA -0.956 52.166 53.050 0.120 0.000 0.794 202 N CB -0.349 38.219 38.487 0.134 0.000 1.770 202 N HN 0.188 nan 8.380 nan 0.000 0.612 203 F N 0.897 120.885 119.950 0.063 0.000 2.115 203 F HA -0.243 4.286 4.527 0.002 0.000 0.300 203 F C 2.211 178.012 175.800 0.002 0.000 1.092 203 F CA 2.782 60.817 58.000 0.058 0.000 1.245 203 F CB -0.293 38.752 39.000 0.076 0.000 0.995 203 F HN 0.588 nan 8.300 nan 0.000 0.481 204 S N -1.539 114.209 115.700 0.081 0.000 2.453 204 S HA -0.150 4.321 4.470 0.001 0.000 0.231 204 S C 1.833 176.399 174.600 -0.056 0.000 1.005 204 S CA 1.275 59.453 58.200 -0.038 0.000 0.949 204 S CB -1.073 62.123 63.200 -0.007 0.000 0.774 204 S HN 0.457 nan 8.310 nan 0.000 0.510 205 T N 1.455 115.997 114.554 -0.019 0.000 2.652 205 T HA -0.158 4.193 4.350 0.001 0.000 0.267 205 T C 1.664 176.361 174.700 -0.005 0.000 1.039 205 T CA 1.957 64.056 62.100 -0.002 0.000 1.153 205 T CB -0.734 68.144 68.868 0.017 0.000 0.863 205 T HN 0.767 nan 8.240 nan 0.000 0.428 206 H N 0.933 119.921 119.070 -0.138 0.000 2.387 206 H HA 0.004 4.561 4.556 0.001 0.000 0.299 206 H C 2.009 177.247 175.328 -0.149 0.000 1.090 206 H CA 1.203 57.160 56.048 -0.151 0.000 1.332 206 H CB -0.660 28.980 29.762 -0.202 0.000 1.386 206 H HN 0.127 nan 8.280 nan 0.000 0.516 207 V N 0.342 120.079 119.914 -0.295 0.000 2.287 207 V HA -0.294 3.827 4.120 0.001 0.000 0.248 207 V C 2.460 178.546 176.094 -0.012 0.000 1.053 207 V CA 1.940 64.099 62.300 -0.235 0.000 1.027 207 V CB -0.492 31.248 31.823 -0.139 0.000 0.646 207 V HN 0.466 nan 8.190 nan 0.000 0.447 208 M N -0.087 119.531 119.600 0.031 0.000 2.229 208 M HA -0.082 4.399 4.480 0.001 0.000 0.264 208 M C 2.022 178.375 176.300 0.088 0.000 1.063 208 M CA 1.330 56.703 55.300 0.121 0.000 1.114 208 M CB -1.572 31.047 32.600 0.033 0.000 1.387 208 M HN 0.395 nan 8.290 nan 0.000 0.420 209 N N 1.238 119.924 118.700 -0.024 0.000 2.120 209 N HA -0.098 4.643 4.740 0.001 0.000 0.188 209 N C 1.774 177.224 175.510 -0.099 0.000 1.024 209 N CA 1.335 54.356 53.050 -0.048 0.000 0.852 209 N CB -0.547 37.919 38.487 -0.035 0.000 1.003 209 N HN 0.609 nan 8.380 nan 0.000 0.424 210 I N -2.706 117.731 120.570 -0.222 0.000 2.493 210 I HA -0.113 4.058 4.170 0.001 0.000 0.254 210 I C 1.545 177.571 176.117 -0.152 0.000 1.160 210 I CA 1.059 62.211 61.300 -0.247 0.000 1.445 210 I CB -0.506 37.268 38.000 -0.376 0.000 1.086 210 I HN -0.207 nan 8.210 nan 0.000 0.433 211 F N 1.553 121.471 119.950 -0.053 0.000 2.084 211 F HA -0.174 4.354 4.527 0.001 0.000 0.296 211 F C 3.088 178.878 175.800 -0.016 0.000 1.111 211 F CA 2.026 60.026 58.000 -0.001 0.000 1.224 211 F CB -0.893 38.096 39.000 -0.017 0.000 0.991 211 F HN 0.089 nan 8.300 nan 0.000 0.471 212 S N -0.226 115.560 115.700 0.143 0.000 2.383 212 S HA -0.204 4.266 4.470 0.001 0.000 0.229 212 S C 1.766 176.342 174.600 -0.040 0.000 1.030 212 S CA 1.677 59.904 58.200 0.045 0.000 1.002 212 S CB -0.499 62.711 63.200 0.017 0.000 0.829 212 S HN 0.280 nan 8.310 nan 0.000 0.467 213 D N 0.335 120.648 120.400 -0.145 0.000 2.265 213 D HA -0.070 4.571 4.640 0.001 0.000 0.208 213 D C 0.901 176.903 176.300 -0.497 0.000 0.977 213 D CA 1.031 54.825 54.000 -0.344 0.000 0.871 213 D CB -0.222 40.280 40.800 -0.497 0.000 0.925 213 D HN 0.591 nan 8.370 nan 0.000 0.485 214 H N -1.451 117.620 119.070 0.002 0.000 2.512 214 H HA 0.358 4.915 4.556 0.001 0.000 0.276 214 H C 1.136 176.478 175.328 0.023 0.000 1.126 214 H CA 0.363 56.413 56.048 0.003 0.000 1.060 214 H CB 0.664 30.416 29.762 -0.015 0.000 1.646 214 H HN 0.055 nan 8.280 nan 0.000 0.571 215 G N 1.627 110.478 108.800 0.084 0.000 2.221 215 G HA2 -0.267 3.694 3.960 0.001 0.000 0.265 215 G HA3 -0.267 3.694 3.960 0.001 0.000 0.265 215 G C -0.080 174.876 174.900 0.094 0.000 1.041 215 G CA 0.085 45.227 45.100 0.070 0.000 0.807 215 G HN 0.300 nan 8.290 nan 0.000 0.502 216 L N -0.605 120.704 121.223 0.143 0.000 2.317 216 L HA 0.657 4.998 4.340 0.001 0.000 0.281 216 L C 0.188 177.130 176.870 0.120 0.000 1.024 216 L CA -0.746 54.198 54.840 0.172 0.000 0.810 216 L CB 1.800 44.055 42.059 0.327 0.000 1.240 216 L HN 0.160 nan 8.230 nan 0.000 0.427 217 E N 3.528 123.747 120.200 0.031 0.000 2.331 217 E HA 0.293 4.644 4.350 0.001 0.000 0.243 217 E C -2.457 174.064 176.600 -0.131 0.000 0.925 217 E CA -1.862 54.510 56.400 -0.046 0.000 0.760 217 E CB 1.365 31.051 29.700 -0.023 0.000 1.254 217 E HN 0.307 nan 8.360 nan 0.000 0.419 218 P HA -0.068 nan 4.420 nan 0.000 0.261 218 P C 0.731 177.922 177.300 -0.181 0.000 1.183 218 P CA 0.301 63.195 63.100 -0.344 0.000 0.761 218 P CB 0.676 32.020 31.700 -0.594 0.000 0.785 219 T N -0.362 114.119 114.554 -0.122 0.000 3.060 219 T HA 0.150 4.501 4.350 0.001 0.000 0.249 219 T C 0.382 175.046 174.700 -0.060 0.000 1.079 219 T CA 0.209 62.266 62.100 -0.073 0.000 1.013 219 T CB -0.056 68.785 68.868 -0.045 0.000 0.975 219 T HN 0.275 nan 8.240 nan 0.000 0.518 220 K N 1.621 121.979 120.400 -0.070 0.000 2.664 220 K HA 0.477 4.798 4.320 0.001 0.000 0.234 220 K C -1.502 175.068 176.600 -0.050 0.000 0.980 220 K CA -0.558 55.702 56.287 -0.045 0.000 0.996 220 K CB 1.528 34.013 32.500 -0.025 0.000 1.190 220 K HN 0.152 nan 8.250 nan 0.000 0.479 221 I N 2.124 122.668 120.570 -0.044 0.000 2.433 221 I HA 0.357 4.528 4.170 0.001 0.000 0.292 221 I C -0.713 175.400 176.117 -0.007 0.000 1.001 221 I CA -0.839 60.440 61.300 -0.036 0.000 1.119 221 I CB 1.861 39.829 38.000 -0.053 0.000 1.289 221 I HN 0.492 nan 8.210 nan 0.000 0.438 222 N N 3.609 122.316 118.700 0.012 0.000 2.249 222 N HA 0.303 5.043 4.740 0.001 0.000 0.296 222 N C -0.845 174.696 175.510 0.050 0.000 1.051 222 N CA -0.625 52.442 53.050 0.029 0.000 0.815 222 N CB 2.303 40.810 38.487 0.033 0.000 1.487 222 N HN 0.513 nan 8.380 nan 0.000 0.475 223 E N 1.520 121.751 120.200 0.053 0.000 2.197 223 E HA 0.535 4.886 4.350 0.001 0.000 0.281 223 E C -0.749 175.906 176.600 0.090 0.000 0.995 223 E CA -0.753 55.693 56.400 0.077 0.000 0.808 223 E CB 0.894 30.632 29.700 0.063 0.000 1.093 223 E HN 0.421 nan 8.360 nan 0.000 0.394 224 V N 1.637 121.631 119.914 0.132 0.000 3.113 224 V HA 0.472 4.593 4.120 0.001 0.000 0.316 224 V C 1.143 177.319 176.094 0.136 0.000 1.125 224 V CA -0.808 61.561 62.300 0.116 0.000 1.026 224 V CB 1.770 33.654 31.823 0.101 0.000 1.080 224 V HN 0.858 nan 8.190 nan 0.000 0.444 225 R N 0.690 121.245 120.500 0.092 0.000 2.073 225 R HA 0.026 4.367 4.340 0.001 0.000 0.234 225 R C 0.587 176.948 176.300 0.101 0.000 1.134 225 R CA 2.088 58.239 56.100 0.085 0.000 0.952 225 R CB 0.147 30.480 30.300 0.054 0.000 0.850 225 R HN 0.980 nan 8.270 nan 0.000 0.433 226 E N -3.066 117.168 120.200 0.057 0.000 2.439 226 E HA 0.041 4.392 4.350 0.001 0.000 0.279 226 E C 0.076 176.525 176.600 -0.253 0.000 1.077 226 E CA -0.557 55.836 56.400 -0.011 0.000 0.849 226 E CB 1.016 30.726 29.700 0.017 0.000 1.408 226 E HN -0.156 nan 8.360 nan 0.000 0.457 227 V N 0.948 120.550 119.914 -0.519 0.000 2.407 227 V HA -0.294 3.827 4.120 0.001 0.000 0.248 227 V C 2.348 178.207 176.094 -0.391 0.000 1.055 227 V CA 2.851 64.628 62.300 -0.871 0.000 1.049 227 V CB -0.688 30.627 31.823 -0.846 0.000 0.662 227 V HN 0.759 nan 8.190 nan 0.000 0.455 228 Q N -0.749 118.946 119.800 -0.175 0.000 2.167 228 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 228 Q C 2.173 178.126 176.000 -0.078 0.000 0.970 228 Q CA 2.105 57.844 55.803 -0.106 0.000 0.855 228 Q CB -0.562 28.195 28.738 0.032 0.000 0.911 228 Q HN 0.555 nan 8.270 nan 0.000 0.438 229 L N 1.440 122.624 121.223 -0.066 0.000 2.017 229 L HA -0.064 4.277 4.340 0.001 0.000 0.208 229 L C 2.529 179.372 176.870 -0.045 0.000 1.073 229 L CA 2.117 56.936 54.840 -0.035 0.000 0.745 229 L CB -0.925 41.128 42.059 -0.011 0.000 0.894 229 L HN 0.310 nan 8.230 nan 0.000 0.432 230 A N -0.481 122.289 122.820 -0.084 0.000 1.892 230 A HA -0.234 4.087 4.320 0.001 0.000 0.218 230 A C 2.276 179.828 177.584 -0.053 0.000 1.188 230 A CA 2.271 54.280 52.037 -0.047 0.000 0.631 230 A CB -1.039 17.926 19.000 -0.057 0.000 0.822 230 A HN 0.510 nan 8.150 nan 0.000 0.447 231 L N -0.876 120.287 121.223 -0.100 0.000 2.046 231 L HA -0.135 4.206 4.340 0.001 0.000 0.208 231 L C 2.866 179.699 176.870 -0.062 0.000 1.077 231 L CA 1.145 55.927 54.840 -0.097 0.000 0.747 231 L CB -0.854 41.137 42.059 -0.115 0.000 0.896 231 L HN 0.502 nan 8.230 nan 0.000 0.432 232 G N 0.016 108.792 108.800 -0.040 0.000 2.418 232 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 232 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 232 G C 1.624 176.528 174.900 0.007 0.000 1.158 232 G CA 0.560 45.655 45.100 -0.009 0.000 0.771 232 G HN 0.235 nan 8.290 nan 0.000 0.545 233 L N 0.185 121.411 121.223 0.004 0.000 2.093 233 L HA -0.053 4.288 4.340 0.001 0.000 0.208 233 L C 2.968 179.850 176.870 0.021 0.000 1.085 233 L CA 0.259 55.108 54.840 0.016 0.000 0.755 233 L CB -0.444 41.626 42.059 0.018 0.000 0.904 233 L HN 0.078 nan 8.230 nan 0.000 0.435 234 V N 0.311 120.230 119.914 0.009 0.000 2.295 234 V HA -0.306 3.815 4.120 0.001 0.000 0.246 234 V C 2.774 178.906 176.094 0.064 0.000 1.049 234 V CA 1.885 64.193 62.300 0.014 0.000 1.024 234 V CB -0.877 30.924 31.823 -0.038 0.000 0.648 234 V HN 0.493 nan 8.190 nan 0.000 0.447 235 A N -0.215 122.634 122.820 0.048 0.000 2.019 235 A HA -0.063 4.258 4.320 0.001 0.000 0.219 235 A C 2.236 179.932 177.584 0.186 0.000 1.164 235 A CA 1.885 53.991 52.037 0.116 0.000 0.644 235 A CB -0.536 18.496 19.000 0.054 0.000 0.805 235 A HN 0.605 nan 8.150 nan 0.000 0.449 236 A N -2.082 120.796 122.820 0.096 0.000 2.208 236 A HA 0.421 4.742 4.320 0.001 0.000 0.209 236 A C 1.684 179.273 177.584 0.009 0.000 1.161 236 A CA 1.202 53.276 52.037 0.061 0.000 0.782 236 A CB -0.651 18.372 19.000 0.038 0.000 0.816 236 A HN 1.857 nan 8.150 nan 0.000 0.477 237 G N -0.850 107.950 108.800 -0.001 0.000 2.134 237 G HA2 -0.166 3.795 3.960 0.001 0.000 0.209 237 G HA3 -0.166 3.795 3.960 0.001 0.000 0.209 237 G C 0.428 175.315 174.900 -0.021 0.000 0.993 237 G CA 0.365 45.422 45.100 -0.072 0.000 0.669 237 G HN 0.359 nan 8.290 nan 0.000 0.519 238 E N -0.034 120.171 120.200 0.007 0.000 2.371 238 E HA 0.347 4.697 4.350 0.001 0.000 0.194 238 E C 1.582 178.196 176.600 0.024 0.000 1.012 238 E CA 1.364 57.772 56.400 0.014 0.000 0.860 238 E CB 0.597 30.308 29.700 0.019 0.000 0.811 238 E HN 1.383 nan 8.360 nan 0.000 0.502 239 G N 0.923 109.742 108.800 0.032 0.000 2.403 239 G HA2 0.148 4.109 3.960 0.001 0.000 0.223 239 G HA3 0.148 4.109 3.960 0.001 0.000 0.223 239 G C -1.155 173.756 174.900 0.018 0.000 1.287 239 G CA -0.321 44.802 45.100 0.038 0.000 0.982 239 G HN 0.124 nan 8.290 nan 0.000 0.471 240 I N -2.421 118.150 120.570 0.000 0.000 3.067 240 I HA 0.933 5.103 4.170 0.001 0.000 0.312 240 I C -0.401 175.732 176.117 0.028 0.000 1.073 240 I CA -1.071 60.210 61.300 -0.032 0.000 1.016 240 I CB 2.270 40.209 38.000 -0.102 0.000 1.227 240 I HN 0.818 nan 8.210 nan 0.000 0.456 241 S N 2.398 118.125 115.700 0.044 0.000 2.536 241 S HA 0.660 5.130 4.470 0.001 0.000 0.271 241 S C -1.272 173.431 174.600 0.171 0.000 1.134 241 S CA -0.528 57.757 58.200 0.141 0.000 0.897 241 S CB 1.466 64.775 63.200 0.180 0.000 1.094 241 S HN 0.534 nan 8.310 nan 0.000 0.473 242 L N 4.361 125.728 121.223 0.239 0.000 2.281 242 L HA 0.647 4.987 4.340 0.001 0.000 0.285 242 L C -0.142 176.964 176.870 0.395 0.000 1.074 242 L CA -0.122 54.870 54.840 0.253 0.000 0.817 242 L CB 1.261 43.450 42.059 0.217 0.000 1.168 242 L HN 0.503 nan 8.230 nan 0.000 0.434 243 V N 1.941 122.065 119.914 0.350 0.000 3.007 243 V HA 0.766 4.887 4.120 0.001 0.000 0.311 243 V C -2.761 173.521 176.094 0.313 0.000 1.120 243 V CA -2.603 59.922 62.300 0.375 0.000 0.980 243 V CB 2.049 34.027 31.823 0.259 0.000 1.033 243 V HN 0.447 nan 8.190 nan 0.000 0.429 244 P HA 0.289 nan 4.420 nan 0.000 0.269 244 P C 0.818 178.183 177.300 0.108 0.000 1.209 244 P CA 0.525 63.759 63.100 0.224 0.000 0.776 244 P CB 1.086 32.915 31.700 0.215 0.000 0.876 245 A N 2.881 125.743 122.820 0.069 0.000 1.986 245 A HA -0.223 4.098 4.320 0.001 0.000 0.220 245 A C 2.088 179.630 177.584 -0.071 0.000 1.171 245 A CA 2.393 54.420 52.037 -0.017 0.000 0.640 245 A CB -1.792 17.205 19.000 -0.006 0.000 0.811 245 A HN 0.628 nan 8.150 nan 0.000 0.451 246 S N -1.706 113.994 115.700 -0.000 0.000 2.442 246 S HA -0.140 4.331 4.470 0.001 0.000 0.236 246 S C 1.700 176.277 174.600 -0.039 0.000 1.007 246 S CA 1.738 59.946 58.200 0.013 0.000 0.965 246 S CB -1.077 62.181 63.200 0.097 0.000 0.773 246 S HN 0.482 nan 8.310 nan 0.000 0.504 247 T N 1.665 116.159 114.554 -0.099 0.000 3.051 247 T HA 0.019 4.370 4.350 0.001 0.000 0.269 247 T C 1.588 176.066 174.700 -0.371 0.000 1.127 247 T CA 0.771 62.725 62.100 -0.243 0.000 1.107 247 T CB -0.481 68.302 68.868 -0.142 0.000 0.898 247 T HN 0.585 nan 8.240 nan 0.000 0.517 248 Q N 0.250 119.739 119.800 -0.517 0.000 2.508 248 Q HA -0.013 4.328 4.340 0.001 0.000 0.214 248 Q C 2.351 178.166 176.000 -0.308 0.000 0.979 248 Q CA 0.687 56.074 55.803 -0.693 0.000 0.911 248 Q CB -0.036 28.286 28.738 -0.693 0.000 0.969 248 Q HN 0.414 nan 8.270 nan 0.000 0.504 249 S N 0.629 116.207 115.700 -0.203 0.000 2.420 249 S HA -0.102 4.368 4.470 0.001 0.000 0.237 249 S C 0.812 175.349 174.600 -0.105 0.000 1.023 249 S CA 0.751 58.897 58.200 -0.090 0.000 0.991 249 S CB -0.042 63.187 63.200 0.049 0.000 0.792 249 S HN 0.313 nan 8.310 nan 0.000 0.488 250 I N 2.277 122.726 120.570 -0.202 0.000 2.312 250 I HA 0.214 4.385 4.170 0.001 0.000 0.291 250 I C -0.267 175.864 176.117 0.024 0.000 1.031 250 I CA -0.298 60.929 61.300 -0.121 0.000 1.293 250 I CB 0.791 38.654 38.000 -0.229 0.000 1.403 250 I HN 0.032 nan 8.210 nan 0.000 0.484 251 Q N 7.665 127.489 119.800 0.039 0.000 2.325 251 Q HA 0.639 4.980 4.340 0.001 0.000 0.270 251 Q C -1.032 175.003 176.000 0.060 0.000 1.020 251 Q CA -0.546 55.307 55.803 0.084 0.000 0.785 251 Q CB 3.125 31.898 28.738 0.058 0.000 1.259 251 Q HN 0.596 nan 8.270 nan 0.000 0.452 252 L N 1.494 122.747 121.223 0.049 0.000 2.354 252 L HA 0.528 4.869 4.340 0.001 0.000 0.264 252 L C -0.098 176.807 176.870 0.059 0.000 1.008 252 L CA -1.214 53.659 54.840 0.056 0.000 0.819 252 L CB 1.466 43.543 42.059 0.030 0.000 1.339 252 L HN 0.476 nan 8.230 nan 0.000 0.420 253 F N 3.013 122.947 119.950 -0.026 0.000 2.602 253 F HA 0.029 4.556 4.527 0.001 0.000 0.385 253 F C 1.106 176.858 175.800 -0.079 0.000 1.063 253 F CA 0.446 58.423 58.000 -0.038 0.000 1.233 253 F CB 0.042 39.032 39.000 -0.017 0.000 1.067 253 F HN 0.635 nan 8.300 nan 0.000 0.564 254 N N 2.795 121.006 118.700 -0.815 0.000 2.753 254 N HA -0.263 4.478 4.740 0.001 0.000 0.251 254 N C -0.854 174.334 175.510 -0.536 0.000 1.097 254 N CA 1.095 53.681 53.050 -0.773 0.000 0.786 254 N CB -1.500 36.467 38.487 -0.866 0.000 1.137 254 N HN 0.546 nan 8.380 nan 0.000 0.566 255 L N 0.015 121.044 121.223 -0.323 0.000 2.295 255 L HA 0.663 5.003 4.340 0.001 0.000 0.285 255 L C 0.094 176.791 176.870 -0.287 0.000 1.035 255 L CA -0.220 54.449 54.840 -0.286 0.000 0.806 255 L CB 1.814 43.737 42.059 -0.228 0.000 1.214 255 L HN 0.048 nan 8.230 nan 0.000 0.426 256 S N 3.601 119.106 115.700 -0.326 0.000 2.536 256 S HA 0.628 5.099 4.470 0.001 0.000 0.287 256 S C -1.461 172.954 174.600 -0.307 0.000 1.101 256 S CA -0.397 57.670 58.200 -0.221 0.000 0.950 256 S CB 0.688 63.801 63.200 -0.144 0.000 1.056 256 S HN 0.446 nan 8.310 nan 0.000 0.481 257 Y N 2.455 122.719 120.300 -0.059 0.000 2.342 257 Y HA 0.506 5.057 4.550 0.001 0.000 0.338 257 Y C -0.010 175.866 175.900 -0.039 0.000 0.965 257 Y CA -0.734 57.340 58.100 -0.044 0.000 1.159 257 Y CB 1.386 39.822 38.460 -0.040 0.000 1.157 257 Y HN 0.321 nan 8.280 nan 0.000 0.486 258 V N 6.270 126.228 119.914 0.074 0.000 2.398 258 V HA 0.363 4.484 4.120 0.001 0.000 0.286 258 V C -2.244 173.867 176.094 0.028 0.000 1.026 258 V CA -2.593 59.724 62.300 0.029 0.000 0.868 258 V CB 1.464 33.281 31.823 -0.011 0.000 0.982 258 V HN 0.565 nan 8.190 nan 0.000 0.443 259 P HA 0.150 nan 4.420 nan 0.000 0.266 259 P C -0.638 176.631 177.300 -0.051 0.000 1.195 259 P CA 0.038 63.129 63.100 -0.015 0.000 0.768 259 P CB 0.543 32.224 31.700 -0.032 0.000 0.838 260 L N 3.807 124.999 121.223 -0.051 0.000 2.272 260 L HA 0.273 4.614 4.340 0.001 0.000 0.289 260 L C 1.268 178.066 176.870 -0.121 0.000 1.032 260 L CA -0.429 54.356 54.840 -0.092 0.000 0.810 260 L CB 0.912 42.938 42.059 -0.055 0.000 1.205 260 L HN 0.373 nan 8.230 nan 0.000 0.422 261 L N 1.347 122.434 121.223 -0.227 0.000 2.416 261 L HA 0.079 4.420 4.340 0.001 0.000 0.216 261 L C 0.078 176.907 176.870 -0.067 0.000 1.098 261 L CA -0.049 54.669 54.840 -0.203 0.000 0.840 261 L CB -0.054 41.761 42.059 -0.407 0.000 0.981 261 L HN 0.636 nan 8.230 nan 0.000 0.462 262 D N 1.587 121.973 120.400 -0.023 0.000 2.520 262 D HA -0.033 4.608 4.640 0.001 0.000 0.243 262 D C -1.557 174.733 176.300 -0.017 0.000 1.160 262 D CA -0.607 53.396 54.000 0.005 0.000 0.877 262 D CB 0.505 41.268 40.800 -0.062 0.000 1.150 262 D HN -0.031 nan 8.370 nan 0.000 0.494 263 P HA -0.146 nan 4.420 nan 0.000 0.219 263 P C 0.601 177.908 177.300 0.011 0.000 1.146 263 P CA 0.947 64.047 63.100 0.000 0.000 0.808 263 P CB 0.135 31.838 31.700 0.005 0.000 0.779 264 D N -0.970 119.446 120.400 0.026 0.000 2.340 264 D HA 0.051 4.691 4.640 0.001 0.000 0.220 264 D C 0.644 176.958 176.300 0.023 0.000 1.039 264 D CA -0.075 53.956 54.000 0.051 0.000 0.866 264 D CB -0.809 40.052 40.800 0.101 0.000 0.913 264 D HN 0.011 nan 8.370 nan 0.000 0.523 265 A N 1.517 124.326 122.820 -0.018 0.000 3.048 265 A HA 0.460 4.781 4.320 0.001 0.000 0.264 265 A C 0.594 178.182 177.584 0.007 0.000 1.796 265 A CA -0.524 51.483 52.037 -0.050 0.000 1.445 265 A CB -1.364 17.589 19.000 -0.078 0.000 1.074 265 A HN 0.522 nan 8.150 nan 0.000 0.621 266 I N -3.255 117.353 120.570 0.063 0.000 3.074 266 I HA 0.838 5.009 4.170 0.001 0.000 0.310 266 I C -0.628 175.578 176.117 0.148 0.000 1.153 266 I CA -0.784 60.564 61.300 0.080 0.000 0.993 266 I CB 2.437 40.459 38.000 0.037 0.000 1.237 266 I HN 0.031 nan 8.210 nan 0.000 0.443 267 T N 3.348 117.962 114.554 0.101 0.000 2.921 267 T HA 0.600 4.951 4.350 0.001 0.000 0.297 267 T C -2.949 171.774 174.700 0.039 0.000 1.013 267 T CA -1.526 60.623 62.100 0.082 0.000 0.990 267 T CB 2.112 71.094 68.868 0.189 0.000 1.023 267 T HN 0.641 nan 8.240 nan 0.000 0.447 268 P HA 0.519 nan 4.420 nan 0.000 0.281 268 P C -0.943 176.376 177.300 0.032 0.000 1.249 268 P CA -0.588 62.466 63.100 -0.077 0.000 0.810 268 P CB 1.120 32.741 31.700 -0.132 0.000 1.008 269 I N 2.625 123.175 120.570 -0.032 0.000 2.389 269 I HA 0.330 4.501 4.170 0.001 0.000 0.288 269 I C -0.337 175.772 176.117 -0.014 0.000 0.999 269 I CA -0.779 60.586 61.300 0.109 0.000 1.129 269 I CB 0.949 39.069 38.000 0.200 0.000 1.288 269 I HN 0.277 nan 8.210 nan 0.000 0.444 270 Y N 5.813 126.209 120.300 0.159 0.000 2.446 270 Y HA 0.556 5.107 4.550 0.001 0.000 0.338 270 Y C -0.122 175.801 175.900 0.038 0.000 1.055 270 Y CA -0.700 57.465 58.100 0.107 0.000 1.101 270 Y CB 2.223 40.755 38.460 0.121 0.000 1.221 270 Y HN 0.407 nan 8.280 nan 0.000 0.460 271 I N 2.570 123.194 120.570 0.089 0.000 2.354 271 I HA 0.729 4.900 4.170 0.001 0.000 0.292 271 I C -0.878 175.197 176.117 -0.069 0.000 0.989 271 I CA -0.438 60.757 61.300 -0.175 0.000 1.188 271 I CB 0.556 38.320 38.000 -0.393 0.000 1.342 271 I HN 0.715 nan 8.210 nan 0.000 0.457 272 A N 7.518 130.259 122.820 -0.132 0.000 2.330 272 A HA 0.804 5.125 4.320 0.001 0.000 0.327 272 A C -0.855 176.603 177.584 -0.209 0.000 1.155 272 A CA -0.419 51.476 52.037 -0.237 0.000 0.803 272 A CB 1.453 20.299 19.000 -0.256 0.000 1.208 272 A HN 0.735 nan 8.150 nan 0.000 0.477 273 V N -0.202 119.578 119.914 -0.223 0.000 3.181 273 V HA 0.669 4.790 4.120 0.001 0.000 0.308 273 V C -0.140 175.854 176.094 -0.166 0.000 1.214 273 V CA -1.430 60.770 62.300 -0.167 0.000 1.053 273 V CB 1.284 33.023 31.823 -0.140 0.000 1.069 273 V HN 0.967 nan 8.190 nan 0.000 0.441 274 R N 1.307 121.729 120.500 -0.131 0.000 2.734 274 R HA 0.156 4.497 4.340 0.001 0.000 0.266 274 R C 0.129 176.370 176.300 -0.099 0.000 1.044 274 R CA -0.069 55.966 56.100 -0.107 0.000 1.128 274 R CB 0.052 30.300 30.300 -0.087 0.000 1.010 274 R HN 0.814 nan 8.270 nan 0.000 0.461 275 N N 3.841 122.494 118.700 -0.079 0.000 3.050 275 N HA 0.059 4.800 4.740 0.001 0.000 0.289 275 N C -0.875 174.608 175.510 -0.045 0.000 1.209 275 N CA 0.137 53.152 53.050 -0.058 0.000 1.154 275 N CB -0.105 38.356 38.487 -0.043 0.000 1.444 275 N HN 0.458 nan 8.380 nan 0.000 0.529 276 M N -1.711 117.858 119.600 -0.052 0.000 3.008 276 M HA 0.421 4.902 4.480 0.001 0.000 0.271 276 M C -0.734 175.535 176.300 -0.052 0.000 1.265 276 M CA -1.055 54.220 55.300 -0.042 0.000 0.817 276 M CB 1.360 33.933 32.600 -0.045 0.000 1.638 276 M HN -0.034 nan 8.290 nan 0.000 0.479 277 E N 1.487 121.667 120.200 -0.034 0.000 2.366 277 E HA 0.119 4.470 4.350 0.001 0.000 0.266 277 E C -0.974 175.542 176.600 -0.141 0.000 1.015 277 E CA -0.001 56.379 56.400 -0.032 0.000 0.906 277 E CB 0.720 30.441 29.700 0.034 0.000 0.979 277 E HN 0.533 nan 8.360 nan 0.000 0.443 278 E N 2.081 122.077 120.200 -0.340 0.000 2.437 278 E HA -0.007 4.344 4.350 0.001 0.000 0.263 278 E C -0.168 176.142 176.600 -0.483 0.000 1.030 278 E CA 0.087 56.119 56.400 -0.614 0.000 0.934 278 E CB 0.722 29.669 29.700 -1.255 0.000 0.943 278 E HN 0.543 nan 8.360 nan 0.000 0.444 279 S N 1.337 116.848 115.700 -0.316 0.000 2.608 279 S HA 0.048 4.519 4.470 0.001 0.000 0.261 279 S C 1.044 175.591 174.600 -0.089 0.000 1.314 279 S CA -0.271 57.850 58.200 -0.131 0.000 0.992 279 S CB 1.086 64.259 63.200 -0.045 0.000 0.935 279 S HN 0.505 nan 8.310 nan 0.000 0.564 280 T N 0.917 115.468 114.554 -0.005 0.000 2.699 280 T HA -0.139 4.212 4.350 0.001 0.000 0.268 280 T C 1.251 175.906 174.700 -0.075 0.000 1.036 280 T CA 2.029 64.119 62.100 -0.016 0.000 1.147 280 T CB -0.717 68.049 68.868 -0.169 0.000 0.862 280 T HN 0.657 nan 8.240 nan 0.000 0.446 281 Y N 0.816 121.088 120.300 -0.048 0.000 2.242 281 Y HA 0.059 4.610 4.550 0.002 0.000 0.291 281 Y C 2.209 178.079 175.900 -0.050 0.000 1.137 281 Y CA 0.211 58.274 58.100 -0.062 0.000 1.181 281 Y CB -0.534 37.884 38.460 -0.070 0.000 0.989 281 Y HN 0.224 nan 8.280 nan 0.000 0.527 282 I N -1.860 118.671 120.570 -0.064 0.000 2.286 282 I HA -0.317 3.853 4.170 0.001 0.000 0.245 282 I C 1.780 177.552 176.117 -0.576 0.000 1.104 282 I CA 1.110 62.192 61.300 -0.363 0.000 1.397 282 I CB -0.480 37.203 38.000 -0.527 0.000 1.072 282 I HN 0.119 nan 8.210 nan 0.000 0.417 283 Y N 0.471 120.532 120.300 -0.398 0.000 2.165 283 Y HA -0.280 4.271 4.550 0.001 0.000 0.286 283 Y C 3.051 178.897 175.900 -0.091 0.000 1.155 283 Y CA 1.586 59.502 58.100 -0.307 0.000 1.164 283 Y CB -0.905 37.470 38.460 -0.141 0.000 0.978 283 Y HN 0.122 nan 8.280 nan 0.000 0.513 284 S N -0.351 115.455 115.700 0.176 0.000 2.382 284 S HA -0.161 4.310 4.470 0.001 0.000 0.228 284 S C 2.123 176.939 174.600 0.360 0.000 1.027 284 S CA 1.078 59.462 58.200 0.305 0.000 0.991 284 S CB -0.582 62.861 63.200 0.405 0.000 0.823 284 S HN 0.350 nan 8.310 nan 0.000 0.469 285 L N 1.021 122.360 121.223 0.193 0.000 2.046 285 L HA -0.018 4.323 4.340 0.001 0.000 0.208 285 L C 1.985 178.906 176.870 0.085 0.000 1.077 285 L CA 1.900 56.687 54.840 -0.089 0.000 0.747 285 L CB -1.174 40.662 42.059 -0.370 0.000 0.896 285 L HN 0.337 nan 8.230 nan 0.000 0.432 286 Y N 0.431 120.698 120.300 -0.055 0.000 2.114 286 Y HA -0.226 4.325 4.550 0.001 0.000 0.282 286 Y C 2.692 178.531 175.900 -0.101 0.000 1.165 286 Y CA 1.353 59.373 58.100 -0.133 0.000 1.148 286 Y CB -0.984 37.409 38.460 -0.113 0.000 0.972 286 Y HN 0.301 nan 8.280 nan 0.000 0.504 287 E N -0.629 119.677 120.200 0.178 0.000 2.110 287 E HA -0.122 4.229 4.350 0.001 0.000 0.193 287 E C 2.175 178.839 176.600 0.107 0.000 0.988 287 E CA 1.527 58.000 56.400 0.121 0.000 0.804 287 E CB -0.643 29.138 29.700 0.134 0.000 0.745 287 E HN 0.446 nan 8.360 nan 0.000 0.458 288 T N 1.657 116.303 114.554 0.153 0.000 2.746 288 T HA -0.070 4.281 4.350 0.001 0.000 0.267 288 T C 2.156 176.907 174.700 0.086 0.000 1.039 288 T CA 0.870 63.061 62.100 0.151 0.000 1.142 288 T CB -0.203 68.818 68.868 0.255 0.000 0.866 288 T HN 0.105 nan 8.240 nan 0.000 0.444 289 I N 0.844 121.441 120.570 0.045 0.000 2.163 289 I HA -0.205 3.966 4.170 0.001 0.000 0.243 289 I C 2.824 178.912 176.117 -0.050 0.000 1.085 289 I CA 1.350 62.617 61.300 -0.055 0.000 1.347 289 I CB -0.388 37.506 38.000 -0.178 0.000 1.044 289 I HN 0.135 nan 8.210 nan 0.000 0.408 290 R N 0.725 121.235 120.500 0.016 0.000 2.083 290 R HA -0.290 4.051 4.340 0.001 0.000 0.237 290 R C 2.372 178.761 176.300 0.148 0.000 1.137 290 R CA 2.080 58.322 56.100 0.237 0.000 0.951 290 R CB -0.228 30.184 30.300 0.187 0.000 0.851 290 R HN 0.252 nan 8.270 nan 0.000 0.434 291 Q N 0.561 120.362 119.800 0.000 0.000 2.050 291 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 291 Q C 1.954 177.677 176.000 -0.462 0.000 0.980 291 Q CA 1.751 57.407 55.803 -0.245 0.000 0.840 291 Q CB -0.149 28.454 28.738 -0.225 0.000 0.898 291 Q HN 0.368 nan 8.270 nan 0.000 0.424 292 I N -0.149 120.343 120.570 -0.129 0.000 2.226 292 I HA -0.252 3.919 4.170 0.001 0.000 0.245 292 I C 1.904 178.154 176.117 0.223 0.000 1.100 292 I CA 1.350 62.687 61.300 0.063 0.000 1.374 292 I CB -1.324 36.825 38.000 0.248 0.000 1.057 292 I HN 0.246 nan 8.210 nan 0.000 0.413 293 Y N 1.282 121.641 120.300 0.098 0.000 2.224 293 Y HA -0.124 4.426 4.550 0.001 0.000 0.289 293 Y C 2.697 178.597 175.900 0.000 0.000 1.146 293 Y CA 0.860 59.075 58.100 0.192 0.000 1.182 293 Y CB -1.154 37.538 38.460 0.387 0.000 0.983 293 Y HN 0.137 nan 8.280 nan 0.000 0.524 294 A N -0.760 122.138 122.820 0.130 0.000 1.933 294 A HA -0.197 4.124 4.320 0.001 0.000 0.218 294 A C 1.903 179.516 177.584 0.049 0.000 1.175 294 A CA 1.466 53.524 52.037 0.035 0.000 0.628 294 A CB -1.147 17.852 19.000 -0.001 0.000 0.814 294 A HN 0.434 nan 8.150 nan 0.000 0.444 295 Y N 0.374 120.681 120.300 0.011 0.000 2.224 295 Y HA -0.100 4.451 4.550 0.001 0.000 0.289 295 Y C 2.356 178.168 175.900 -0.146 0.000 1.146 295 Y CA 0.962 59.038 58.100 -0.040 0.000 1.182 295 Y CB -0.533 37.924 38.460 -0.005 0.000 0.983 295 Y HN 0.332 nan 8.280 nan 0.000 0.524 296 E N -0.753 119.372 120.200 -0.125 0.000 2.418 296 E HA 0.003 4.354 4.350 0.001 0.000 0.197 296 E C 1.667 177.920 176.600 -0.579 0.000 1.026 296 E CA 0.906 57.017 56.400 -0.481 0.000 0.862 296 E CB -0.321 28.789 29.700 -0.984 0.000 0.799 296 E HN 0.554 nan 8.360 nan 0.000 0.518 297 G N 1.205 109.793 108.800 -0.354 0.000 2.132 297 G HA2 -0.242 3.719 3.960 0.001 0.000 0.228 297 G HA3 -0.242 3.719 3.960 0.001 0.000 0.228 297 G C -0.107 174.711 174.900 -0.136 0.000 1.000 297 G CA -0.148 44.835 45.100 -0.195 0.000 0.693 297 G HN 0.079 nan 8.290 nan 0.000 0.515 298 F N 1.576 121.486 119.950 -0.067 0.000 2.429 298 F HA 0.490 5.018 4.527 0.001 0.000 0.348 298 F C 1.339 177.066 175.800 -0.121 0.000 1.109 298 F CA -0.394 57.530 58.000 -0.126 0.000 1.232 298 F CB 0.846 39.722 39.000 -0.207 0.000 1.157 298 F HN -0.051 nan 8.300 nan 0.000 0.564 299 T N 3.415 118.010 114.554 0.068 0.000 2.794 299 T HA 0.147 4.498 4.350 0.001 0.000 0.296 299 T C 0.002 174.614 174.700 -0.148 0.000 0.949 299 T CA -0.622 61.461 62.100 -0.029 0.000 1.101 299 T CB 0.064 68.914 68.868 -0.030 0.000 0.905 299 T HN 0.426 nan 8.240 nan 0.000 0.516 300 E N 4.575 124.676 120.200 -0.165 0.000 2.344 300 E HA 0.156 4.507 4.350 0.001 0.000 0.270 300 E C -1.721 174.758 176.600 -0.202 0.000 1.021 300 E CA -1.406 54.807 56.400 -0.311 0.000 0.887 300 E CB 0.425 30.071 29.700 -0.090 0.000 0.997 300 E HN 0.437 nan 8.360 nan 0.000 0.429 301 P HA 0.208 nan 4.420 nan 0.000 0.275 301 P C -2.625 174.694 177.300 0.032 0.000 1.266 301 P CA -1.484 61.557 63.100 -0.098 0.000 0.793 301 P CB -0.370 31.266 31.700 -0.107 0.000 1.074 302 P HA 0.129 nan 4.420 nan 0.000 0.271 302 P C -0.510 176.861 177.300 0.117 0.000 1.216 302 P CA 0.209 63.353 63.100 0.074 0.000 0.776 302 P CB -0.266 31.462 31.700 0.047 0.000 0.881 303 N N -0.847 117.924 118.700 0.119 0.000 2.725 303 N HA -0.209 4.531 4.740 0.001 0.000 0.251 303 N C -1.253 174.352 175.510 0.158 0.000 1.031 303 N CA 0.602 53.719 53.050 0.111 0.000 0.720 303 N CB -2.048 36.484 38.487 0.075 0.000 0.930 303 N HN 0.531 nan 8.380 nan 0.000 0.543 304 W N 1.472 122.762 121.300 -0.017 0.000 2.332 304 W HA 0.592 5.252 4.660 0.001 0.000 0.306 304 W C 0.104 176.581 176.519 -0.070 0.000 1.149 304 W CA -0.356 56.963 57.345 -0.043 0.000 1.271 304 W CB 0.184 29.627 29.460 -0.028 0.000 1.243 304 W HN 0.220 nan 8.180 nan 0.000 0.459 305 L N 0.000 120.878 121.223 -0.576 0.000 2.949 305 L HA 0.000 4.341 4.340 0.001 0.000 0.249 305 L CA 0.000 54.426 54.840 -0.691 0.000 0.813 305 L CB 0.000 41.411 42.059 -1.079 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502