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 1os9_1_C DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.276 176.300 -0.039 0.000 1.140 104 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 104 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 105 M N 1.560 121.131 119.600 -0.047 0.000 2.530 105 M HA 0.549 5.029 4.480 0.000 0.000 0.307 105 M C 0.212 176.470 176.300 -0.071 0.000 1.161 105 M CA -0.609 54.655 55.300 -0.060 0.000 0.903 105 M CB 1.860 34.423 32.600 -0.062 0.000 1.711 105 M HN 0.872 nan 8.290 nan 0.000 0.451 106 G N 2.335 111.086 108.800 -0.082 0.000 2.636 106 G HA2 0.444 4.404 3.960 0.000 0.000 0.246 106 G HA3 0.444 4.404 3.960 0.000 0.000 0.246 106 G C -2.632 172.198 174.900 -0.116 0.000 1.216 106 G CA -0.767 44.276 45.100 -0.094 0.000 0.854 106 G HN 0.368 nan 8.290 nan 0.000 0.572 107 P HA 0.269 nan 4.420 nan 0.000 0.263 107 P C -0.471 176.710 177.300 -0.198 0.000 1.195 107 P CA 0.001 62.998 63.100 -0.172 0.000 0.762 107 P CB 1.147 32.739 31.700 -0.180 0.000 0.799 108 V N 4.666 124.452 119.914 -0.214 0.000 3.120 108 V HA 0.457 4.578 4.120 0.000 0.000 0.303 108 V C -1.607 174.437 176.094 -0.083 0.000 1.238 108 V CA -0.929 61.278 62.300 -0.155 0.000 1.008 108 V CB 1.511 33.218 31.823 -0.193 0.000 1.064 108 V HN 0.461 nan 8.190 nan 0.000 0.434 109 W N 4.075 125.530 121.300 0.259 0.000 2.218 109 W HA 0.540 5.201 4.660 0.000 0.000 0.326 109 W C 0.946 177.588 176.519 0.205 0.000 1.276 109 W CA -0.387 57.086 57.345 0.214 0.000 1.210 109 W CB 0.692 30.280 29.460 0.213 0.000 1.143 109 W HN 0.377 nan 8.180 nan 0.000 0.563 110 R N 3.595 124.313 120.500 0.364 0.000 4.141 110 R HA 0.114 4.454 4.340 0.000 0.000 0.281 110 R C -0.155 176.242 176.300 0.162 0.000 1.608 110 R CA -0.082 56.143 56.100 0.209 0.000 1.426 110 R CB -0.328 30.043 30.300 0.119 0.000 1.432 110 R HN 0.385 nan 8.270 nan 0.000 0.708 111 K N -2.143 118.381 120.400 0.206 0.000 2.615 111 K HA 0.174 4.494 4.320 0.000 0.000 0.291 111 K C -0.574 176.077 176.600 0.086 0.000 1.017 111 K CA -0.842 55.483 56.287 0.063 0.000 0.882 111 K CB 0.910 33.450 32.500 0.067 0.000 1.522 111 K HN 0.056 nan 8.250 nan 0.000 0.412 112 H N -0.942 118.038 119.070 -0.150 0.000 2.545 112 H HA 0.167 4.723 4.556 0.000 0.000 0.283 112 H C -0.288 174.790 175.328 -0.417 0.000 0.997 112 H CA -0.016 55.832 56.048 -0.333 0.000 1.269 112 H CB 0.435 29.927 29.762 -0.451 0.000 1.451 112 H HN 0.299 nan 8.280 nan 0.000 0.508 113 Y N 1.650 121.905 120.300 -0.075 0.000 2.452 113 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 113 Y C -0.256 175.504 175.900 -0.232 0.000 0.985 113 Y CA -0.198 57.802 58.100 -0.166 0.000 1.214 113 Y CB 0.242 38.641 38.460 -0.102 0.000 1.136 113 Y HN 0.029 nan 8.280 nan 0.000 0.523 114 I N 3.263 123.728 120.570 -0.176 0.000 2.509 114 I HA 0.384 4.555 4.170 0.000 0.000 0.293 114 I C -0.197 175.852 176.117 -0.114 0.000 1.020 114 I CA -0.785 60.363 61.300 -0.254 0.000 1.088 114 I CB 2.300 40.075 38.000 -0.376 0.000 1.267 114 I HN 0.532 nan 8.210 nan 0.000 0.430 115 T N 2.230 116.705 114.554 -0.133 0.000 2.925 115 T HA 0.699 5.050 4.350 0.000 0.000 0.285 115 T C -0.793 173.888 174.700 -0.032 0.000 1.021 115 T CA -0.607 61.428 62.100 -0.108 0.000 1.042 115 T CB 1.642 70.436 68.868 -0.125 0.000 1.037 115 T HN 0.505 nan 8.240 nan 0.000 0.481 116 Y N -0.581 119.622 120.300 -0.162 0.000 2.581 116 Y HA 0.827 5.378 4.550 0.000 0.000 0.345 116 Y C -0.686 175.194 175.900 -0.035 0.000 1.036 116 Y CA -1.598 56.445 58.100 -0.095 0.000 1.042 116 Y CB 1.761 40.109 38.460 -0.187 0.000 1.289 116 Y HN 0.965 nan 8.280 nan 0.000 0.471 117 R N 2.950 123.561 120.500 0.184 0.000 2.621 117 R HA 0.628 4.968 4.340 0.000 0.000 0.284 117 R C -1.907 174.505 176.300 0.188 0.000 0.998 117 R CA -0.815 55.348 56.100 0.105 0.000 0.895 117 R CB 1.492 31.826 30.300 0.058 0.000 1.195 117 R HN 0.931 nan 8.270 nan 0.000 0.450 118 I N 4.494 125.149 120.570 0.141 0.000 2.347 118 I HA 0.030 4.200 4.170 0.000 0.000 0.294 118 I C 1.267 177.374 176.117 -0.017 0.000 1.090 118 I CA -0.108 61.193 61.300 0.002 0.000 1.314 118 I CB 1.040 38.917 38.000 -0.205 0.000 1.423 118 I HN 0.760 nan 8.210 nan 0.000 0.503 119 N N 5.479 124.194 118.700 0.026 0.000 2.166 119 N HA -0.152 4.588 4.740 0.000 0.000 0.186 119 N C 0.187 175.741 175.510 0.074 0.000 1.019 119 N CA 1.151 54.239 53.050 0.063 0.000 0.856 119 N CB 0.276 38.812 38.487 0.081 0.000 0.993 119 N HN 0.808 nan 8.380 nan 0.000 0.426 120 N N -2.402 116.323 118.700 0.042 0.000 2.961 120 N HA 0.060 4.800 4.740 0.000 0.000 0.245 120 N C -1.979 173.561 175.510 0.050 0.000 1.404 120 N CA -0.575 52.549 53.050 0.122 0.000 0.880 120 N CB 0.539 39.117 38.487 0.152 0.000 1.461 120 N HN -0.034 nan 8.380 nan 0.000 0.510 121 Y N -0.293 120.035 120.300 0.046 0.000 2.446 121 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 121 Y C 0.705 176.390 175.900 -0.358 0.000 0.984 121 Y CA -0.589 57.425 58.100 -0.144 0.000 1.058 121 Y CB 2.223 40.622 38.460 -0.101 0.000 1.220 121 Y HN 0.621 nan 8.280 nan 0.000 0.455 122 T N 4.695 118.790 114.554 -0.766 0.000 2.884 122 T HA 0.142 4.492 4.350 0.000 0.000 0.298 122 T C -1.550 173.006 174.700 -0.240 0.000 0.998 122 T CA -1.660 60.069 62.100 -0.619 0.000 1.124 122 T CB 0.769 69.039 68.868 -0.997 0.000 0.931 122 T HN 0.490 nan 8.240 nan 0.000 0.531 123 P HA 0.043 nan 4.420 nan 0.000 0.234 123 P C 0.510 177.802 177.300 -0.014 0.000 1.167 123 P CA 0.457 63.540 63.100 -0.029 0.000 0.763 123 P CB 0.211 31.922 31.700 0.018 0.000 0.835 124 D N -0.475 119.899 120.400 -0.043 0.000 2.263 124 D HA -0.021 4.619 4.640 0.000 0.000 0.208 124 D C 1.120 177.331 176.300 -0.149 0.000 0.971 124 D CA 1.161 55.111 54.000 -0.084 0.000 0.867 124 D CB -0.098 40.513 40.800 -0.315 0.000 0.929 124 D HN 0.313 nan 8.370 nan 0.000 0.492 125 M N -0.265 119.258 119.600 -0.128 0.000 2.658 125 M HA 0.256 4.736 4.480 0.000 0.000 0.295 125 M C -0.509 175.757 176.300 -0.057 0.000 1.248 125 M CA -0.935 54.307 55.300 -0.097 0.000 0.843 125 M CB 2.088 34.623 32.600 -0.109 0.000 1.749 125 M HN -0.378 nan 8.290 nan 0.000 0.464 126 N N 1.386 120.066 118.700 -0.033 0.000 2.518 126 N HA 0.129 4.869 4.740 0.000 0.000 0.266 126 N C 0.588 176.076 175.510 -0.037 0.000 1.196 126 N CA 0.012 53.040 53.050 -0.037 0.000 0.947 126 N CB 1.139 39.611 38.487 -0.024 0.000 1.098 126 N HN 0.589 nan 8.380 nan 0.000 0.450 127 R N 1.530 121.969 120.500 -0.102 0.000 2.096 127 R HA -0.196 4.144 4.340 0.000 0.000 0.240 127 R C 0.795 177.071 176.300 -0.040 0.000 1.139 127 R CA 1.660 57.636 56.100 -0.207 0.000 0.952 127 R CB 0.040 30.065 30.300 -0.458 0.000 0.854 127 R HN 0.516 nan 8.270 nan 0.000 0.436 128 E N 0.496 120.679 120.200 -0.028 0.000 2.268 128 E HA -0.124 4.226 4.350 0.000 0.000 0.195 128 E C 1.311 177.968 176.600 0.096 0.000 0.995 128 E CA 1.167 57.590 56.400 0.039 0.000 0.836 128 E CB -0.101 29.601 29.700 0.003 0.000 0.763 128 E HN 0.301 nan 8.360 nan 0.000 0.491 129 D N -1.097 119.347 120.400 0.072 0.000 2.162 129 D HA -0.064 4.576 4.640 0.000 0.000 0.203 129 D C 1.876 178.270 176.300 0.155 0.000 0.967 129 D CA 0.559 54.623 54.000 0.107 0.000 0.840 129 D CB 0.046 40.878 40.800 0.053 0.000 0.972 129 D HN 0.070 nan 8.370 nan 0.000 0.482 130 V N 1.699 121.693 119.914 0.133 0.000 2.332 130 V HA -0.226 3.894 4.120 0.000 0.000 0.248 130 V C 1.899 178.108 176.094 0.192 0.000 1.055 130 V CA 1.682 64.065 62.300 0.138 0.000 1.038 130 V CB -0.377 31.563 31.823 0.195 0.000 0.651 130 V HN 0.059 nan 8.190 nan 0.000 0.450 131 D N -1.142 119.422 120.400 0.273 0.000 2.117 131 D HA -0.193 4.447 4.640 0.000 0.000 0.197 131 D C 1.938 178.386 176.300 0.246 0.000 0.987 131 D CA 1.531 55.700 54.000 0.281 0.000 0.829 131 D CB -0.296 40.668 40.800 0.273 0.000 0.961 131 D HN 0.563 nan 8.370 nan 0.000 0.460 132 Y N 1.555 121.920 120.300 0.109 0.000 2.163 132 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 132 Y C 2.263 178.212 175.900 0.082 0.000 1.136 132 Y CA 1.636 59.785 58.100 0.083 0.000 1.147 132 Y CB -0.567 37.921 38.460 0.046 0.000 0.987 132 Y HN -0.053 nan 8.280 nan 0.000 0.509 133 A N 0.408 123.293 122.820 0.109 0.000 1.917 133 A HA -0.205 4.115 4.320 0.000 0.000 0.219 133 A C 2.143 179.731 177.584 0.006 0.000 1.182 133 A CA 2.131 54.200 52.037 0.054 0.000 0.633 133 A CB -0.958 18.110 19.000 0.113 0.000 0.819 133 A HN 0.489 nan 8.150 nan 0.000 0.448 134 I N -0.759 119.792 120.570 -0.031 0.000 2.286 134 I HA -0.107 4.063 4.170 0.000 0.000 0.245 134 I C 2.468 178.563 176.117 -0.036 0.000 1.104 134 I CA 1.493 62.721 61.300 -0.121 0.000 1.397 134 I CB -1.242 36.701 38.000 -0.095 0.000 1.072 134 I HN 0.437 nan 8.210 nan 0.000 0.417 135 R N 1.133 121.670 120.500 0.062 0.000 2.081 135 R HA -0.143 4.198 4.340 0.000 0.000 0.235 135 R C 2.253 178.585 176.300 0.054 0.000 1.131 135 R CA 1.341 57.523 56.100 0.137 0.000 0.960 135 R CB 0.041 30.428 30.300 0.145 0.000 0.856 135 R HN 0.161 nan 8.270 nan 0.000 0.436 136 K N -0.237 120.102 120.400 -0.102 0.000 2.155 136 K HA -0.013 4.307 4.320 0.000 0.000 0.203 136 K C 1.964 178.655 176.600 0.151 0.000 1.052 136 K CA 0.952 57.193 56.287 -0.077 0.000 0.948 136 K CB 0.045 32.303 32.500 -0.404 0.000 0.728 136 K HN 0.243 nan 8.250 nan 0.000 0.448 137 A N 0.777 123.657 122.820 0.100 0.000 1.902 137 A HA -0.136 4.184 4.320 0.000 0.000 0.217 137 A C 1.970 179.404 177.584 -0.250 0.000 1.181 137 A CA 1.215 53.126 52.037 -0.209 0.000 0.623 137 A CB -0.738 18.010 19.000 -0.421 0.000 0.818 137 A HN 0.203 nan 8.150 nan 0.000 0.443 138 F N -0.269 119.562 119.950 -0.200 0.000 2.171 138 F HA -0.204 4.324 4.527 0.000 0.000 0.300 138 F C 2.692 178.474 175.800 -0.029 0.000 1.090 138 F CA 1.746 59.547 58.000 -0.332 0.000 1.293 138 F CB -0.146 38.502 39.000 -0.587 0.000 1.013 138 F HN 0.326 nan 8.300 nan 0.000 0.486 139 Q N 0.325 120.250 119.800 0.210 0.000 2.170 139 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 139 Q C 2.187 178.273 176.000 0.143 0.000 0.976 139 Q CA 1.272 57.199 55.803 0.206 0.000 0.858 139 Q CB -0.074 28.744 28.738 0.133 0.000 0.907 139 Q HN 0.289 nan 8.270 nan 0.000 0.433 140 V N -0.195 119.741 119.914 0.037 0.000 2.332 140 V HA -0.278 3.842 4.120 0.000 0.000 0.248 140 V C 1.515 177.525 176.094 -0.140 0.000 1.055 140 V CA 2.059 64.298 62.300 -0.102 0.000 1.038 140 V CB -0.585 31.073 31.823 -0.276 0.000 0.651 140 V HN 0.516 nan 8.190 nan 0.000 0.450 141 W N -0.836 120.544 121.300 0.133 0.000 2.481 141 W HA -0.045 4.615 4.660 0.000 0.000 0.293 141 W C 2.889 179.550 176.519 0.237 0.000 1.201 141 W CA 0.838 58.289 57.345 0.177 0.000 1.328 141 W CB -0.533 29.032 29.460 0.175 0.000 1.112 141 W HN -0.011 nan 8.180 nan 0.000 0.546 142 S N 0.685 116.726 115.700 0.568 0.000 2.402 142 S HA -0.213 4.257 4.470 0.000 0.000 0.233 142 S C 1.522 176.231 174.600 0.181 0.000 1.030 142 S CA 1.488 59.896 58.200 0.347 0.000 1.003 142 S CB -0.462 62.964 63.200 0.376 0.000 0.813 142 S HN 0.245 nan 8.310 nan 0.000 0.477 143 N N 0.825 119.621 118.700 0.159 0.000 2.453 143 N HA -0.050 4.690 4.740 0.000 0.000 0.183 143 N C 1.180 176.735 175.510 0.074 0.000 1.041 143 N CA 1.243 54.347 53.050 0.089 0.000 0.900 143 N CB 0.087 38.610 38.487 0.060 0.000 0.961 143 N HN 0.521 nan 8.380 nan 0.000 0.443 144 V N -3.688 116.292 119.914 0.110 0.000 3.252 144 V HA 0.367 4.487 4.120 0.000 0.000 0.320 144 V C 0.392 176.560 176.094 0.125 0.000 1.459 144 V CA -0.092 62.270 62.300 0.104 0.000 1.095 144 V CB -0.013 31.876 31.823 0.110 0.000 0.997 144 V HN 0.131 nan 8.190 nan 0.000 0.469 145 T N -3.356 111.262 114.554 0.107 0.000 2.838 145 T HA 0.605 4.955 4.350 0.000 0.000 0.292 145 T C -2.680 171.976 174.700 -0.073 0.000 1.113 145 T CA -1.134 61.002 62.100 0.060 0.000 1.008 145 T CB 1.726 70.649 68.868 0.092 0.000 1.259 145 T HN -0.023 nan 8.240 nan 0.000 0.520 146 P HA 0.234 nan 4.420 nan 0.000 0.245 146 P C 0.212 177.172 177.300 -0.566 0.000 1.212 146 P CA -0.086 62.735 63.100 -0.465 0.000 0.774 146 P CB -0.167 31.035 31.700 -0.831 0.000 0.999 147 L N 0.172 121.150 121.223 -0.409 0.000 2.439 147 L HA 0.201 4.541 4.340 0.000 0.000 0.269 147 L C 0.814 177.348 176.870 -0.559 0.000 1.179 147 L CA 0.326 54.836 54.840 -0.550 0.000 0.828 147 L CB 0.050 41.713 42.059 -0.661 0.000 1.106 147 L HN -0.165 nan 8.230 nan 0.000 0.467 148 K N 2.761 122.751 120.400 -0.684 0.000 2.535 148 K HA 0.513 4.833 4.320 0.000 0.000 0.250 148 K C -1.581 174.765 176.600 -0.423 0.000 0.948 148 K CA -0.464 55.593 56.287 -0.385 0.000 0.796 148 K CB 1.985 34.400 32.500 -0.141 0.000 1.216 148 K HN 0.168 nan 8.250 nan 0.000 0.432 149 F N 1.076 121.028 119.950 0.004 0.000 2.469 149 F HA 0.419 4.946 4.527 0.000 0.000 0.332 149 F C 0.366 176.132 175.800 -0.057 0.000 1.103 149 F CA -0.589 57.366 58.000 -0.076 0.000 0.979 149 F CB 2.121 41.011 39.000 -0.184 0.000 1.137 149 F HN 0.353 nan 8.300 nan 0.000 0.463 150 S N 1.673 117.391 115.700 0.030 0.000 2.538 150 S HA 0.520 4.990 4.470 0.000 0.000 0.288 150 S C -1.035 173.294 174.600 -0.451 0.000 1.108 150 S CA -1.191 56.934 58.200 -0.126 0.000 0.971 150 S CB 1.962 65.100 63.200 -0.104 0.000 1.041 150 S HN 0.632 nan 8.310 nan 0.000 0.483 151 K N 2.694 122.713 120.400 -0.635 0.000 2.234 151 K HA 0.547 4.867 4.320 0.000 0.000 0.282 151 K C -0.284 176.052 176.600 -0.440 0.000 1.039 151 K CA -0.731 54.973 56.287 -0.972 0.000 0.928 151 K CB 0.300 32.369 32.500 -0.718 0.000 1.039 151 K HN 0.806 nan 8.250 nan 0.000 0.470 152 I N 0.700 121.060 120.570 -0.351 0.000 2.910 152 I HA 0.425 4.596 4.170 0.000 0.000 0.310 152 I C -0.301 175.754 176.117 -0.103 0.000 1.043 152 I CA -1.018 60.179 61.300 -0.172 0.000 1.053 152 I CB 2.075 39.999 38.000 -0.127 0.000 1.242 152 I HN 0.518 nan 8.210 nan 0.000 0.452 153 N N 0.667 119.337 118.700 -0.049 0.000 2.210 153 N HA 0.159 4.899 4.740 0.000 0.000 0.203 153 N C 0.038 175.556 175.510 0.013 0.000 1.175 153 N CA 0.266 53.316 53.050 -0.001 0.000 0.894 153 N CB 1.186 39.681 38.487 0.012 0.000 1.041 153 N HN 0.794 nan 8.380 nan 0.000 0.506 154 T N -1.399 113.153 114.554 -0.002 0.000 2.787 154 T HA 0.603 4.953 4.350 0.000 0.000 0.297 154 T C -0.504 174.194 174.700 -0.003 0.000 1.221 154 T CA 0.213 62.317 62.100 0.006 0.000 1.006 154 T CB 1.314 70.188 68.868 0.010 0.000 1.328 154 T HN 0.345 nan 8.240 nan 0.000 0.509 155 G N 1.324 110.127 108.800 0.004 0.000 2.760 155 G HA2 -0.100 3.860 3.960 0.000 0.000 0.246 155 G HA3 -0.100 3.860 3.960 0.000 0.000 0.246 155 G C -0.309 174.596 174.900 0.008 0.000 1.359 155 G CA -0.081 45.020 45.100 0.001 0.000 0.861 155 G HN 0.927 nan 8.290 nan 0.000 0.541 156 M N 1.340 120.945 119.600 0.009 0.000 2.108 156 M HA 0.591 5.071 4.480 0.000 0.000 0.347 156 M C 0.706 177.014 176.300 0.013 0.000 1.326 156 M CA -0.076 55.237 55.300 0.021 0.000 1.126 156 M CB 0.200 32.817 32.600 0.028 0.000 1.606 156 M HN 1.439 nan 8.290 nan 0.000 0.462 157 A N 4.061 126.896 122.820 0.024 0.000 2.279 157 A HA 0.314 4.634 4.320 0.000 0.000 0.303 157 A C 0.485 178.089 177.584 0.033 0.000 1.108 157 A CA -0.666 51.377 52.037 0.011 0.000 0.830 157 A CB 0.506 19.522 19.000 0.027 0.000 1.106 157 A HN 0.896 nan 8.150 nan 0.000 0.493 158 D N 0.201 120.587 120.400 -0.022 0.000 2.084 158 D HA -0.056 4.584 4.640 0.000 0.000 0.194 158 D C 0.248 176.617 176.300 0.115 0.000 0.990 158 D CA 1.709 55.679 54.000 -0.051 0.000 0.826 158 D CB -0.050 40.475 40.800 -0.458 0.000 0.971 158 D HN 0.505 nan 8.370 nan 0.000 0.453 159 I N 1.635 122.278 120.570 0.122 0.000 2.328 159 I HA 0.126 4.296 4.170 0.000 0.000 0.287 159 I C -0.558 175.705 176.117 0.243 0.000 1.012 159 I CA -0.778 60.671 61.300 0.248 0.000 1.195 159 I CB 1.759 39.951 38.000 0.320 0.000 1.350 159 I HN -0.146 nan 8.210 nan 0.000 0.464 160 L N 8.410 129.768 121.223 0.226 0.000 2.292 160 L HA 0.469 4.809 4.340 0.000 0.000 0.284 160 L C -0.432 176.581 176.870 0.239 0.000 1.065 160 L CA -0.116 54.851 54.840 0.212 0.000 0.806 160 L CB 1.460 43.635 42.059 0.193 0.000 1.175 160 L HN 0.260 nan 8.230 nan 0.000 0.431 161 V N 6.044 126.074 119.914 0.194 0.000 2.370 161 V HA 0.554 4.674 4.120 0.000 0.000 0.283 161 V C -0.382 175.750 176.094 0.063 0.000 1.023 161 V CA -0.544 61.842 62.300 0.143 0.000 0.857 161 V CB 1.679 33.537 31.823 0.058 0.000 0.985 161 V HN 0.549 nan 8.190 nan 0.000 0.443 162 V N 5.399 125.351 119.914 0.064 0.000 2.656 162 V HA 0.554 4.674 4.120 0.000 0.000 0.307 162 V C -0.942 175.031 176.094 -0.203 0.000 1.051 162 V CA -0.651 61.640 62.300 -0.015 0.000 0.893 162 V CB 2.086 33.873 31.823 -0.060 0.000 0.999 162 V HN 0.673 nan 8.190 nan 0.000 0.426 163 F N 2.964 122.916 119.950 0.003 0.000 2.426 163 F HA 0.837 5.364 4.527 0.000 0.000 0.348 163 F C 0.420 176.221 175.800 0.002 0.000 1.124 163 F CA -0.227 57.766 58.000 -0.012 0.000 1.008 163 F CB 1.887 40.842 39.000 -0.074 0.000 1.139 163 F HN 0.638 nan 8.300 nan 0.000 0.452 164 A N 4.001 126.908 122.820 0.145 0.000 2.606 164 A HA 0.872 5.192 4.320 0.000 0.000 0.293 164 A C -1.190 176.505 177.584 0.185 0.000 1.082 164 A CA -1.112 50.995 52.037 0.117 0.000 0.685 164 A CB 1.812 20.789 19.000 -0.037 0.000 1.284 164 A HN 0.811 nan 8.150 nan 0.000 0.408 165 R N 0.808 121.439 120.500 0.219 0.000 2.778 165 R HA 0.820 5.160 4.340 0.000 0.000 0.277 165 R C 0.618 177.115 176.300 0.328 0.000 0.977 165 R CA -0.055 56.198 56.100 0.256 0.000 0.950 165 R CB 1.156 31.558 30.300 0.169 0.000 1.165 165 R HN 2.441 nan 8.270 nan 0.000 0.474 166 G N 1.088 110.112 108.800 0.374 0.000 2.566 166 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 166 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 166 G C -0.219 174.885 174.900 0.340 0.000 1.225 166 G CA -0.100 45.183 45.100 0.304 0.000 0.966 166 G HN 1.076 nan 8.290 nan 0.000 0.560 167 A N 1.227 124.165 122.820 0.196 0.000 2.454 167 A HA 0.576 4.896 4.320 0.000 0.000 0.260 167 A C 0.776 178.443 177.584 0.138 0.000 1.106 167 A CA 1.025 53.117 52.037 0.092 0.000 0.780 167 A CB -0.206 18.814 19.000 0.033 0.000 1.044 167 A HN 1.884 nan 8.150 nan 0.000 0.498 168 H N 1.794 120.886 119.070 0.037 0.000 2.885 168 H HA 0.391 4.947 4.556 0.000 0.000 0.237 168 H C 0.668 176.002 175.328 0.010 0.000 1.229 168 H CA 0.204 56.270 56.048 0.030 0.000 0.947 168 H CB -0.338 29.443 29.762 0.032 0.000 2.223 168 H HN 1.483 nan 8.280 nan 0.000 0.628 169 G N 1.489 110.201 108.800 -0.148 0.000 2.179 169 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 169 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 169 G C -0.324 174.514 174.900 -0.103 0.000 0.990 169 G CA 0.240 45.294 45.100 -0.077 0.000 0.646 169 G HN 0.750 nan 8.290 nan 0.000 0.517 170 D N -0.996 119.285 120.400 -0.199 0.000 2.727 170 D HA 0.569 5.209 4.640 0.000 0.000 0.264 170 D C -0.066 176.127 176.300 -0.177 0.000 1.101 170 D CA -0.598 53.342 54.000 -0.100 0.000 1.122 170 D CB 0.164 41.037 40.800 0.121 0.000 1.390 170 D HN -0.171 nan 8.370 nan 0.000 0.606 171 D N -1.291 118.983 120.400 -0.210 0.000 2.370 171 D HA 0.081 4.721 4.640 0.000 0.000 0.230 171 D C -0.330 175.558 176.300 -0.686 0.000 1.143 171 D CA 0.183 53.927 54.000 -0.426 0.000 0.834 171 D CB -0.111 40.416 40.800 -0.454 0.000 0.944 171 D HN 0.310 nan 8.370 nan 0.000 0.504 172 H N 0.292 119.276 119.070 -0.143 0.000 2.380 172 H HA 0.425 4.981 4.556 0.000 0.000 0.231 172 H C -0.032 175.228 175.328 -0.113 0.000 1.415 172 H CA -0.720 55.245 56.048 -0.137 0.000 1.433 172 H CB 0.382 29.957 29.762 -0.311 0.000 1.544 172 H HN -0.034 nan 8.280 nan 0.000 0.503 173 A N 2.130 124.926 122.820 -0.039 0.000 2.540 173 A HA 0.153 4.473 4.320 0.000 0.000 0.239 173 A C -0.009 177.656 177.584 0.135 0.000 1.061 173 A CA 0.099 52.151 52.037 0.024 0.000 0.758 173 A CB -0.165 18.861 19.000 0.043 0.000 0.991 173 A HN 0.319 nan 8.150 nan 0.000 0.502 174 F N 0.869 121.012 119.950 0.322 0.000 2.472 174 F HA 0.232 4.759 4.527 0.000 0.000 0.312 174 F C 1.360 177.239 175.800 0.133 0.000 1.256 174 F CA 0.472 58.593 58.000 0.201 0.000 1.275 174 F CB 0.619 39.699 39.000 0.132 0.000 1.228 174 F HN 0.691 nan 8.300 nan 0.000 0.567 175 D N -1.006 119.607 120.400 0.355 0.000 2.650 175 D HA 0.365 5.005 4.640 0.000 0.000 0.265 175 D C 0.611 176.984 176.300 0.122 0.000 1.339 175 D CA 0.270 54.386 54.000 0.194 0.000 0.816 175 D CB -0.042 40.858 40.800 0.167 0.000 1.091 175 D HN 0.772 nan 8.370 nan 0.000 0.483 176 G N 0.966 109.837 108.800 0.118 0.000 2.741 176 G HA2 -0.236 3.724 3.960 0.000 0.000 0.222 176 G HA3 -0.236 3.724 3.960 0.000 0.000 0.222 176 G C -0.351 174.552 174.900 0.006 0.000 1.364 176 G CA -0.410 44.725 45.100 0.058 0.000 0.866 176 G HN 0.552 nan 8.290 nan 0.000 0.555 177 K N 1.042 121.432 120.400 -0.017 0.000 2.436 177 K HA 0.553 4.873 4.320 0.000 0.000 0.275 177 K C 1.377 177.939 176.600 -0.064 0.000 0.999 177 K CA 2.021 58.272 56.287 -0.061 0.000 0.980 177 K CB 0.265 32.730 32.500 -0.058 0.000 0.919 177 K HN 2.603 nan 8.250 nan 0.000 0.484 178 G N 2.456 111.192 108.800 -0.107 0.000 2.601 178 G HA2 0.044 4.004 3.960 0.000 0.000 0.252 178 G HA3 0.044 4.004 3.960 0.000 0.000 0.252 178 G C 0.737 175.604 174.900 -0.054 0.000 1.294 178 G CA -0.161 44.883 45.100 -0.093 0.000 0.912 178 G HN 1.608 nan 8.290 nan 0.000 0.574 179 G N -0.652 108.130 108.800 -0.030 0.000 2.651 179 G HA2 -0.145 3.815 3.960 0.000 0.000 0.315 179 G HA3 -0.145 3.815 3.960 0.000 0.000 0.315 179 G C 0.719 175.618 174.900 -0.001 0.000 1.258 179 G CA 0.940 46.041 45.100 0.001 0.000 1.002 179 G HN 1.790 nan 8.290 nan 0.000 0.551 180 I N 2.120 122.720 120.570 0.050 0.000 2.662 180 I HA 0.096 4.266 4.170 0.000 0.000 0.285 180 I C 1.720 177.836 176.117 -0.002 0.000 1.161 180 I CA 0.043 61.391 61.300 0.081 0.000 1.415 180 I CB 0.624 38.758 38.000 0.222 0.000 1.385 180 I HN 0.399 nan 8.210 nan 0.000 0.552 181 L N 6.510 127.711 121.223 -0.037 0.000 2.354 181 L HA 0.376 4.716 4.340 0.000 0.000 0.212 181 L C 0.828 177.645 176.870 -0.090 0.000 1.091 181 L CA 0.190 54.982 54.840 -0.080 0.000 0.828 181 L CB -0.205 41.828 42.059 -0.044 0.000 0.973 181 L HN 0.796 nan 8.230 nan 0.000 0.461 182 A N -0.778 121.990 122.820 -0.088 0.000 2.583 182 A HA 0.563 4.883 4.320 0.000 0.000 0.292 182 A C -1.430 176.145 177.584 -0.016 0.000 1.045 182 A CA -0.645 51.253 52.037 -0.231 0.000 0.672 182 A CB 0.827 19.518 19.000 -0.514 0.000 1.283 182 A HN 0.327 nan 8.150 nan 0.000 0.419 183 H N -0.738 118.342 119.070 0.018 0.000 3.016 183 H HA 0.890 5.446 4.556 0.000 0.000 0.362 183 H C -0.709 174.413 175.328 -0.344 0.000 1.233 183 H CA -0.701 55.247 56.048 -0.167 0.000 1.124 183 H CB 1.834 31.451 29.762 -0.241 0.000 1.850 183 H HN 1.661 nan 8.280 nan 0.000 0.549 184 A N 1.692 124.350 122.820 -0.269 0.000 2.539 184 A HA 0.581 4.901 4.320 0.000 0.000 0.296 184 A C -1.851 175.439 177.584 -0.490 0.000 1.073 184 A CA -0.763 51.110 52.037 -0.274 0.000 0.700 184 A CB 1.506 20.460 19.000 -0.077 0.000 1.296 184 A HN 0.453 nan 8.150 nan 0.000 0.405 185 F N 1.134 120.964 119.950 -0.199 0.000 2.399 185 F HA 0.540 5.067 4.527 0.000 0.000 0.334 185 F C 1.393 177.120 175.800 -0.122 0.000 1.097 185 F CA 0.342 58.231 58.000 -0.185 0.000 1.076 185 F CB 1.677 40.579 39.000 -0.163 0.000 1.162 185 F HN 0.761 nan 8.300 nan 0.000 0.495 186 G N 2.201 111.002 108.800 0.001 0.000 2.667 186 G HA2 0.357 4.317 3.960 0.000 0.000 0.250 186 G HA3 0.357 4.317 3.960 0.000 0.000 0.250 186 G C -2.735 172.049 174.900 -0.194 0.000 1.212 186 G CA -1.315 43.734 45.100 -0.085 0.000 0.874 186 G HN 0.313 nan 8.290 nan 0.000 0.561 187 P HA 0.372 nan 4.420 nan 0.000 0.265 187 P C 0.464 177.310 177.300 -0.757 0.000 1.187 187 P CA 0.827 63.239 63.100 -1.147 0.000 0.766 187 P CB 1.029 31.848 31.700 -1.469 0.000 0.820 188 G N 0.492 108.828 108.800 -0.774 0.000 2.336 188 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 188 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 188 G C -0.778 174.084 174.900 -0.063 0.000 1.375 188 G CA -0.340 44.586 45.100 -0.289 0.000 0.885 188 G HN 0.574 nan 8.290 nan 0.000 0.599 189 S N -0.394 115.310 115.700 0.007 0.000 2.624 189 S HA 0.752 5.222 4.470 0.000 0.000 0.263 189 S C 1.607 176.230 174.600 0.038 0.000 1.287 189 S CA 0.931 59.176 58.200 0.075 0.000 0.990 189 S CB 1.118 64.346 63.200 0.047 0.000 0.950 189 S HN 2.856 nan 8.310 nan 0.000 0.561 190 G N 1.526 110.358 108.800 0.052 0.000 2.602 190 G HA2 -0.346 3.614 3.960 0.000 0.000 0.310 190 G HA3 -0.346 3.614 3.960 0.000 0.000 0.310 190 G C 0.739 175.639 174.900 -0.000 0.000 1.183 190 G CA 0.457 45.566 45.100 0.015 0.000 0.979 190 G HN 1.265 nan 8.290 nan 0.000 0.545 191 I N 3.400 123.904 120.570 -0.109 0.000 2.830 191 I HA 0.209 4.379 4.170 0.000 0.000 0.263 191 I C 1.915 177.922 176.117 -0.183 0.000 1.230 191 I CA 1.172 62.333 61.300 -0.233 0.000 1.480 191 I CB -1.007 36.660 38.000 -0.555 0.000 1.095 191 I HN 0.729 nan 8.210 nan 0.000 0.455 192 G N 0.534 109.281 108.800 -0.087 0.000 2.257 192 G HA2 0.197 4.157 3.960 0.000 0.000 0.235 192 G HA3 0.197 4.157 3.960 0.000 0.000 0.235 192 G C 1.072 176.088 174.900 0.194 0.000 1.225 192 G CA 0.305 45.408 45.100 0.005 0.000 0.878 192 G HN 0.707 nan 8.290 nan 0.000 0.505 193 G N 2.176 111.126 108.800 0.250 0.000 2.304 193 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 193 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 193 G C 0.338 175.432 174.900 0.323 0.000 1.014 193 G CA 0.584 45.963 45.100 0.465 0.000 0.619 193 G HN 0.846 nan 8.290 nan 0.000 0.525 194 D N 1.061 121.613 120.400 0.253 0.000 2.362 194 D HA 0.616 5.256 4.640 0.000 0.000 0.242 194 D C 0.469 176.827 176.300 0.096 0.000 1.132 194 D CA 1.086 55.206 54.000 0.200 0.000 0.907 194 D CB 1.335 42.242 40.800 0.179 0.000 1.195 194 D HN 0.956 nan 8.370 nan 0.000 0.429 195 A N 1.980 124.861 122.820 0.101 0.000 2.353 195 A HA 0.475 4.795 4.320 0.000 0.000 0.299 195 A C -1.158 176.464 177.584 0.062 0.000 1.089 195 A CA -0.622 51.399 52.037 -0.027 0.000 0.736 195 A CB 0.619 19.624 19.000 0.007 0.000 1.195 195 A HN 0.673 nan 8.150 nan 0.000 0.447 196 H N 1.004 119.971 119.070 -0.171 0.000 2.489 196 H HA 0.545 5.101 4.556 0.000 0.000 0.343 196 H C -1.590 173.496 175.328 -0.404 0.000 1.086 196 H CA -0.486 55.500 56.048 -0.103 0.000 1.198 196 H CB 1.884 31.731 29.762 0.140 0.000 1.490 196 H HN 0.589 nan 8.280 nan 0.000 0.504 197 F N 1.440 121.222 119.950 -0.280 0.000 2.467 197 F HA 0.086 4.613 4.527 0.000 0.000 0.336 197 F C 0.286 175.824 175.800 -0.438 0.000 1.123 197 F CA -0.950 56.734 58.000 -0.525 0.000 0.964 197 F CB 1.345 39.638 39.000 -1.178 0.000 1.136 197 F HN 0.519 nan 8.300 nan 0.000 0.447 198 D N 2.771 122.830 120.400 -0.568 0.000 2.358 198 D HA -0.023 4.617 4.640 0.000 0.000 0.258 198 D C 1.027 177.394 176.300 0.113 0.000 1.223 198 D CA 0.306 53.795 54.000 -0.851 0.000 0.886 198 D CB 1.111 41.256 40.800 -1.091 0.000 1.120 198 D HN 0.581 nan 8.370 nan 0.000 0.482 199 E N 2.568 122.874 120.200 0.176 0.000 2.338 199 E HA -0.131 4.219 4.350 0.000 0.000 0.197 199 E C 0.735 177.441 176.600 0.177 0.000 1.007 199 E CA 0.815 57.409 56.400 0.323 0.000 0.849 199 E CB 0.127 29.969 29.700 0.237 0.000 0.774 199 E HN 0.431 nan 8.360 nan 0.000 0.506 200 D N 0.648 121.091 120.400 0.071 0.000 2.310 200 D HA -0.081 4.559 4.640 0.000 0.000 0.212 200 D C 0.017 176.271 176.300 -0.077 0.000 0.965 200 D CA 0.560 54.567 54.000 0.013 0.000 0.879 200 D CB 0.012 40.819 40.800 0.012 0.000 0.921 200 D HN 0.247 nan 8.370 nan 0.000 0.510 201 E N 0.014 120.098 120.200 -0.194 0.000 2.374 201 E HA 0.093 4.443 4.350 0.000 0.000 0.260 201 E C -0.294 176.008 176.600 -0.496 0.000 1.101 201 E CA -0.504 55.602 56.400 -0.492 0.000 0.907 201 E CB 0.624 29.726 29.700 -0.997 0.000 1.014 201 E HN -0.019 nan 8.360 nan 0.000 0.427 202 F N 1.922 121.508 119.950 -0.606 0.000 2.334 202 F HA 0.269 4.796 4.527 0.000 0.000 0.367 202 F C -0.920 174.598 175.800 -0.470 0.000 1.115 202 F CA -1.101 56.653 58.000 -0.411 0.000 1.116 202 F CB 0.317 39.181 39.000 -0.227 0.000 1.230 202 F HN 0.315 nan 8.300 nan 0.000 0.484 203 W N 5.422 126.405 121.300 -0.530 0.000 2.287 203 W HA 0.482 5.142 4.660 0.000 0.000 0.313 203 W C 0.259 176.399 176.519 -0.632 0.000 1.267 203 W CA -0.237 56.852 57.345 -0.427 0.000 1.201 203 W CB 1.252 30.559 29.460 -0.255 0.000 1.196 203 W HN 0.613 nan 8.180 nan 0.000 0.536 204 T N -2.374 112.044 114.554 -0.227 0.000 2.812 204 T HA 0.358 4.708 4.350 0.000 0.000 0.294 204 T C 0.740 175.369 174.700 -0.118 0.000 1.159 204 T CA -0.277 61.640 62.100 -0.306 0.000 1.008 204 T CB 1.380 69.855 68.868 -0.655 0.000 1.289 204 T HN 0.388 nan 8.240 nan 0.000 0.514 205 T N -1.804 112.697 114.554 -0.087 0.000 3.081 205 T HA 0.150 4.500 4.350 0.000 0.000 0.255 205 T C 1.046 175.840 174.700 0.157 0.000 1.113 205 T CA 0.892 63.045 62.100 0.088 0.000 1.082 205 T CB -0.702 68.251 68.868 0.142 0.000 0.939 205 T HN 0.937 nan 8.240 nan 0.000 0.506 206 H N 0.550 119.701 119.070 0.136 0.000 4.179 206 H HA 0.507 5.063 4.556 0.000 0.000 0.413 206 H C 1.088 176.393 175.328 -0.038 0.000 1.368 206 H CA 0.073 56.192 56.048 0.117 0.000 1.046 206 H CB 0.331 30.117 29.762 0.040 0.000 0.902 206 H HN 0.158 nan 8.280 nan 0.000 0.774 207 S N -0.341 115.303 115.700 -0.093 0.000 2.535 207 S HA 0.239 4.709 4.470 0.000 0.000 0.214 207 S C 1.204 175.722 174.600 -0.137 0.000 0.980 207 S CA -0.030 57.817 58.200 -0.588 0.000 0.907 207 S CB -0.307 62.368 63.200 -0.875 0.000 0.790 207 S HN 0.805 nan 8.310 nan 0.000 0.510 208 G N 0.832 109.697 108.800 0.109 0.000 2.491 208 G HA2 0.472 4.432 3.960 0.000 0.000 0.242 208 G HA3 0.472 4.432 3.960 0.000 0.000 0.242 208 G C 0.873 175.759 174.900 -0.023 0.000 1.266 208 G CA -0.023 45.148 45.100 0.117 0.000 0.844 208 G HN 0.958 nan 8.290 nan 0.000 0.571 209 G N 0.530 109.362 108.800 0.052 0.000 2.596 209 G HA2 -0.159 3.801 3.960 0.000 0.000 0.295 209 G HA3 -0.159 3.801 3.960 0.000 0.000 0.295 209 G C 0.233 175.036 174.900 -0.163 0.000 1.240 209 G CA 0.636 45.737 45.100 0.003 0.000 0.985 209 G HN 1.359 nan 8.290 nan 0.000 0.555 210 T N 0.869 115.232 114.554 -0.318 0.000 2.786 210 T HA 0.494 4.844 4.350 0.000 0.000 0.283 210 T C 0.125 174.811 174.700 -0.023 0.000 0.992 210 T CA -0.135 61.717 62.100 -0.414 0.000 0.954 210 T CB 1.377 69.725 68.868 -0.867 0.000 0.934 210 T HN 0.768 nan 8.240 nan 0.000 0.440 211 N N 2.641 121.525 118.700 0.307 0.000 2.431 211 N HA 0.107 4.847 4.740 0.000 0.000 0.265 211 N C 1.083 176.872 175.510 0.465 0.000 1.184 211 N CA -0.377 52.921 53.050 0.414 0.000 0.943 211 N CB 0.555 39.400 38.487 0.597 0.000 1.080 211 N HN 0.497 nan 8.380 nan 0.000 0.477 212 L N 5.796 127.257 121.223 0.397 0.000 2.056 212 L HA 0.046 4.386 4.340 0.000 0.000 0.207 212 L C 1.663 178.613 176.870 0.133 0.000 1.078 212 L CA 1.634 56.638 54.840 0.272 0.000 0.749 212 L CB -0.877 41.228 42.059 0.077 0.000 0.901 212 L HN 0.758 nan 8.230 nan 0.000 0.433 213 F N -0.131 119.825 119.950 0.009 0.000 2.065 213 F HA -0.284 4.243 4.527 0.000 0.000 0.298 213 F C 2.037 177.759 175.800 -0.130 0.000 1.112 213 F CA 2.173 60.114 58.000 -0.099 0.000 1.212 213 F CB -0.382 38.548 39.000 -0.116 0.000 0.975 213 F HN 0.063 nan 8.300 nan 0.000 0.476 214 L N -0.139 120.972 121.223 -0.186 0.000 2.012 214 L HA -0.263 4.077 4.340 0.000 0.000 0.210 214 L C 2.431 179.211 176.870 -0.151 0.000 1.073 214 L CA 2.032 56.650 54.840 -0.370 0.000 0.748 214 L CB -1.339 40.661 42.059 -0.098 0.000 0.891 214 L HN 0.236 nan 8.230 nan 0.000 0.431 215 T N -0.086 114.569 114.554 0.168 0.000 2.720 215 T HA -0.184 4.166 4.350 0.000 0.000 0.268 215 T C 1.973 176.803 174.700 0.217 0.000 1.037 215 T CA 1.377 63.652 62.100 0.291 0.000 1.144 215 T CB -0.252 68.938 68.868 0.536 0.000 0.864 215 T HN 0.464 nan 8.240 nan 0.000 0.444 216 A N 0.897 123.779 122.820 0.103 0.000 1.930 216 A HA -0.020 4.300 4.320 0.000 0.000 0.217 216 A C 2.579 180.070 177.584 -0.155 0.000 1.175 216 A CA 1.159 53.211 52.037 0.025 0.000 0.627 216 A CB -0.940 17.938 19.000 -0.204 0.000 0.815 216 A HN 0.358 nan 8.150 nan 0.000 0.443 217 V N -0.476 119.224 119.914 -0.357 0.000 2.295 217 V HA -0.316 3.804 4.120 0.000 0.000 0.246 217 V C 2.450 178.625 176.094 0.135 0.000 1.049 217 V CA 2.545 64.687 62.300 -0.264 0.000 1.024 217 V CB -1.025 30.380 31.823 -0.696 0.000 0.648 217 V HN 0.868 nan 8.190 nan 0.000 0.447 218 H N 0.134 119.194 119.070 -0.017 0.000 2.321 218 H HA -0.148 4.408 4.556 0.000 0.000 0.300 218 H C 2.339 177.650 175.328 -0.027 0.000 1.087 218 H CA 1.928 58.004 56.048 0.048 0.000 1.319 218 H CB 0.169 29.972 29.762 0.068 0.000 1.379 218 H HN 0.314 nan 8.280 nan 0.000 0.501 219 E N 0.425 120.712 120.200 0.145 0.000 2.106 219 E HA -0.112 4.238 4.350 0.000 0.000 0.192 219 E C 2.519 179.078 176.600 -0.067 0.000 0.984 219 E CA 0.932 57.369 56.400 0.062 0.000 0.806 219 E CB -0.177 29.473 29.700 -0.084 0.000 0.750 219 E HN 0.618 nan 8.360 nan 0.000 0.458 220 I N 0.861 121.354 120.570 -0.128 0.000 2.286 220 I HA -0.194 3.976 4.170 0.000 0.000 0.248 220 I C 2.429 178.303 176.117 -0.405 0.000 1.115 220 I CA 1.168 62.312 61.300 -0.260 0.000 1.392 220 I CB -0.596 37.124 38.000 -0.465 0.000 1.065 220 I HN 0.118 nan 8.210 nan 0.000 0.418 221 G N 0.598 109.103 108.800 -0.492 0.000 2.529 221 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 221 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 221 G C 1.474 176.070 174.900 -0.507 0.000 1.177 221 G CA 1.088 45.727 45.100 -0.769 0.000 0.773 221 G HN 0.368 nan 8.290 nan 0.000 0.573 222 H N 0.907 119.795 119.070 -0.303 0.000 2.289 222 H HA -0.083 4.473 4.556 0.000 0.000 0.296 222 H C 3.064 178.303 175.328 -0.148 0.000 1.091 222 H CA 1.635 57.540 56.048 -0.239 0.000 1.274 222 H CB -0.822 28.798 29.762 -0.237 0.000 1.364 222 H HN 0.318 nan 8.280 nan 0.000 0.490 223 S N 0.592 116.315 115.700 0.038 0.000 2.420 223 S HA -0.099 4.372 4.470 0.000 0.000 0.237 223 S C 2.268 177.036 174.600 0.280 0.000 1.023 223 S CA 0.818 59.115 58.200 0.161 0.000 0.991 223 S CB -0.205 63.121 63.200 0.210 0.000 0.792 223 S HN 0.287 nan 8.310 nan 0.000 0.488 224 L N -0.161 121.145 121.223 0.137 0.000 2.567 224 L HA 0.261 4.601 4.340 0.000 0.000 0.225 224 L C 1.704 178.680 176.870 0.177 0.000 1.119 224 L CA 0.495 55.500 54.840 0.276 0.000 0.871 224 L CB -0.051 42.032 42.059 0.040 0.000 1.036 224 L HN 0.519 nan 8.230 nan 0.000 0.459 225 G N -0.148 108.648 108.800 -0.007 0.000 2.205 225 G HA2 -0.165 3.795 3.960 0.000 0.000 0.180 225 G HA3 -0.165 3.795 3.960 0.000 0.000 0.180 225 G C 0.048 174.895 174.900 -0.089 0.000 1.004 225 G CA -0.617 44.446 45.100 -0.062 0.000 0.670 225 G HN 0.098 nan 8.290 nan 0.000 0.496 226 L N 0.959 122.102 121.223 -0.134 0.000 2.379 226 L HA 0.709 5.049 4.340 0.000 0.000 0.269 226 L C 1.332 178.139 176.870 -0.104 0.000 1.084 226 L CA -0.243 54.509 54.840 -0.146 0.000 0.802 226 L CB 1.232 43.158 42.059 -0.221 0.000 1.175 226 L HN 0.191 nan 8.230 nan 0.000 0.448 227 G N -0.766 107.984 108.800 -0.083 0.000 2.671 227 G HA2 0.372 4.332 3.960 0.000 0.000 0.275 227 G HA3 0.372 4.332 3.960 0.000 0.000 0.275 227 G C -0.741 174.110 174.900 -0.081 0.000 1.368 227 G CA -0.602 44.452 45.100 -0.077 0.000 1.044 227 G HN 0.627 nan 8.290 nan 0.000 0.543 228 H N -1.098 118.024 119.070 0.088 0.000 2.690 228 H HA 0.395 4.951 4.556 0.000 0.000 0.365 228 H C 0.405 175.766 175.328 0.055 0.000 1.142 228 H CA 0.356 56.443 56.048 0.065 0.000 1.417 228 H CB 1.211 31.014 29.762 0.069 0.000 1.446 228 H HN 0.389 nan 8.280 nan 0.000 0.599 229 S N 0.064 115.915 115.700 0.252 0.000 2.593 229 S HA 0.153 4.623 4.470 0.000 0.000 0.297 229 S C 0.752 175.504 174.600 0.255 0.000 1.112 229 S CA -0.546 57.782 58.200 0.214 0.000 1.043 229 S CB 0.886 64.220 63.200 0.223 0.000 1.054 229 S HN 0.713 nan 8.310 nan 0.000 0.516 230 S N 1.488 117.324 115.700 0.226 0.000 2.556 230 S HA 0.151 4.621 4.470 0.000 0.000 0.216 230 S C 0.060 174.864 174.600 0.341 0.000 0.970 230 S CA -0.365 58.002 58.200 0.278 0.000 0.912 230 S CB -0.188 63.110 63.200 0.163 0.000 0.790 230 S HN 0.716 nan 8.310 nan 0.000 0.504 231 D N 3.514 124.071 120.400 0.262 0.000 2.336 231 D HA 0.232 4.872 4.640 0.000 0.000 0.249 231 D C -1.578 174.672 176.300 -0.083 0.000 1.213 231 D CA -2.269 51.785 54.000 0.090 0.000 0.870 231 D CB 1.511 42.349 40.800 0.063 0.000 1.076 231 D HN 0.023 nan 8.370 nan 0.000 0.483 232 P HA -0.133 nan 4.420 nan 0.000 0.223 232 P C 0.573 177.519 177.300 -0.589 0.000 1.144 232 P CA 0.981 63.267 63.100 -1.357 0.000 0.783 232 P CB 0.317 31.444 31.700 -0.955 0.000 0.771 233 K N -0.836 119.396 120.400 -0.279 0.000 2.400 233 K HA 0.231 4.551 4.320 0.000 0.000 0.194 233 K C 1.052 177.609 176.600 -0.071 0.000 1.033 233 K CA -0.085 56.107 56.287 -0.158 0.000 1.021 233 K CB 0.184 32.611 32.500 -0.123 0.000 0.808 233 K HN 0.064 nan 8.250 nan 0.000 0.505 234 A N 1.065 123.887 122.820 0.003 0.000 2.327 234 A HA 0.127 4.447 4.320 0.000 0.000 0.283 234 A C 1.125 178.822 177.584 0.188 0.000 1.127 234 A CA -0.406 51.687 52.037 0.094 0.000 0.810 234 A CB 1.101 20.187 19.000 0.143 0.000 1.066 234 A HN 0.022 nan 8.150 nan 0.000 0.492 235 V N 2.779 122.818 119.914 0.209 0.000 2.759 235 V HA -0.126 3.994 4.120 0.000 0.000 0.256 235 V C 1.476 177.810 176.094 0.400 0.000 1.080 235 V CA 1.765 64.251 62.300 0.310 0.000 1.101 235 V CB -0.485 31.551 31.823 0.355 0.000 0.698 235 V HN 0.777 nan 8.190 nan 0.000 0.477 236 M N -0.495 119.284 119.600 0.299 0.000 2.682 236 M HA 0.160 4.640 4.480 0.000 0.000 0.235 236 M C 0.529 177.068 176.300 0.397 0.000 1.114 236 M CA -0.465 54.964 55.300 0.216 0.000 1.053 236 M CB -1.432 31.210 32.600 0.070 0.000 1.599 236 M HN 0.351 nan 8.290 nan 0.000 0.520 237 F N 3.493 123.571 119.950 0.213 0.000 2.572 237 F HA 0.136 4.663 4.527 0.000 0.000 0.370 237 F C -1.340 174.502 175.800 0.071 0.000 1.103 237 F CA -1.766 56.302 58.000 0.113 0.000 1.286 237 F CB 0.618 39.657 39.000 0.065 0.000 1.105 237 F HN 0.010 nan 8.300 nan 0.000 0.583 238 P HA -0.041 nan 4.420 nan 0.000 0.226 238 P C -0.169 176.910 177.300 -0.369 0.000 1.153 238 P CA 0.915 63.607 63.100 -0.680 0.000 0.777 238 P CB -0.289 30.866 31.700 -0.908 0.000 0.794 239 T N -3.755 110.674 114.554 -0.209 0.000 2.855 239 T HA 0.374 4.724 4.350 0.000 0.000 0.281 239 T C -0.850 173.940 174.700 0.151 0.000 1.007 239 T CA -1.006 61.094 62.100 -0.001 0.000 1.009 239 T CB 1.166 70.058 68.868 0.041 0.000 0.983 239 T HN -0.097 nan 8.240 nan 0.000 0.455 240 Y N 2.291 122.593 120.300 0.004 0.000 2.377 240 Y HA 0.457 5.007 4.550 0.000 0.000 0.330 240 Y C 0.306 176.257 175.900 0.086 0.000 1.108 240 Y CA -0.050 58.070 58.100 0.033 0.000 1.308 240 Y CB 0.607 39.074 38.460 0.012 0.000 1.216 240 Y HN 0.810 nan 8.280 nan 0.000 0.518 241 K N 6.807 127.004 120.400 -0.338 0.000 2.541 241 K HA 0.150 4.470 4.320 0.000 0.000 0.250 241 K C -1.860 174.459 176.600 -0.469 0.000 0.950 241 K CA -0.889 55.240 56.287 -0.264 0.000 0.805 241 K CB 0.892 33.348 32.500 -0.073 0.000 1.166 241 K HN 0.752 nan 8.250 nan 0.000 0.430 242 Y N 4.500 124.542 120.300 -0.430 0.000 2.632 242 Y HA 0.168 4.718 4.550 0.000 0.000 0.329 242 Y C -0.466 175.385 175.900 -0.081 0.000 1.174 242 Y CA 0.393 58.347 58.100 -0.244 0.000 1.469 242 Y CB 0.488 38.956 38.460 0.012 0.000 1.242 242 Y HN 0.265 nan 8.280 nan 0.000 0.540 243 V N 3.744 123.138 119.914 -0.866 0.000 2.876 243 V HA 0.377 4.497 4.120 0.000 0.000 0.312 243 V C -0.419 175.183 176.094 -0.820 0.000 1.085 243 V CA -1.328 60.626 62.300 -0.578 0.000 0.945 243 V CB 1.803 33.524 31.823 -0.170 0.000 1.017 243 V HN 0.750 nan 8.190 nan 0.000 0.428 244 D N 2.015 122.208 120.400 -0.345 0.000 2.658 244 D HA -0.065 4.575 4.640 0.000 0.000 0.230 244 D C 1.197 177.471 176.300 -0.043 0.000 1.118 244 D CA 0.887 54.835 54.000 -0.087 0.000 0.848 244 D CB 0.874 41.702 40.800 0.048 0.000 1.160 244 D HN 0.796 nan 8.370 nan 0.000 0.497 245 I N 4.119 124.684 120.570 -0.008 0.000 2.194 245 I HA -0.394 3.776 4.170 0.000 0.000 0.246 245 I C 1.434 177.523 176.117 -0.046 0.000 1.093 245 I CA 1.599 62.847 61.300 -0.087 0.000 1.355 245 I CB 0.031 37.885 38.000 -0.244 0.000 1.046 245 I HN 0.443 nan 8.210 nan 0.000 0.413 246 N N -0.772 117.923 118.700 -0.009 0.000 2.244 246 N HA -0.172 4.568 4.740 0.000 0.000 0.183 246 N C 1.644 177.172 175.510 0.030 0.000 1.016 246 N CA 1.592 54.644 53.050 0.003 0.000 0.866 246 N CB -0.116 38.378 38.487 0.011 0.000 0.980 246 N HN 0.302 nan 8.380 nan 0.000 0.430 247 T N -0.642 113.936 114.554 0.040 0.000 3.065 247 T HA 0.069 4.419 4.350 0.000 0.000 0.252 247 T C 0.135 174.848 174.700 0.021 0.000 1.099 247 T CA -0.390 61.721 62.100 0.018 0.000 1.063 247 T CB -0.424 68.446 68.868 0.003 0.000 0.948 247 T HN 0.135 nan 8.240 nan 0.000 0.506 248 F N 4.475 124.398 119.950 -0.045 0.000 2.629 248 F HA 0.255 4.782 4.527 0.000 0.000 0.377 248 F C 0.475 176.258 175.800 -0.030 0.000 1.101 248 F CA -0.079 57.907 58.000 -0.022 0.000 1.301 248 F CB 0.415 39.473 39.000 0.097 0.000 1.062 248 F HN 0.245 nan 8.300 nan 0.000 0.583 249 R N 5.656 125.444 120.500 -1.185 0.000 2.707 249 R HA 0.589 4.929 4.340 0.000 0.000 0.272 249 R C -1.844 173.730 176.300 -1.211 0.000 1.011 249 R CA -1.201 54.282 56.100 -1.028 0.000 0.893 249 R CB 0.931 30.970 30.300 -0.435 0.000 1.233 249 R HN 0.651 nan 8.270 nan 0.000 0.464 250 L N 2.216 122.986 121.223 -0.755 0.000 2.483 250 L HA 0.151 4.491 4.340 0.000 0.000 0.276 250 L C 0.879 177.580 176.870 -0.282 0.000 1.213 250 L CA -0.129 54.453 54.840 -0.430 0.000 0.843 250 L CB 0.873 42.758 42.059 -0.291 0.000 1.107 250 L HN 0.916 nan 8.230 nan 0.000 0.487 251 S N 1.728 117.325 115.700 -0.170 0.000 2.624 251 S HA 0.339 4.810 4.470 0.000 0.000 0.263 251 S C 1.122 175.692 174.600 -0.050 0.000 1.287 251 S CA -0.218 57.919 58.200 -0.105 0.000 0.990 251 S CB 1.520 64.683 63.200 -0.062 0.000 0.950 251 S HN 0.692 nan 8.310 nan 0.000 0.561 252 A N 0.621 123.419 122.820 -0.037 0.000 1.978 252 A HA -0.135 4.185 4.320 0.000 0.000 0.220 252 A C 1.783 179.380 177.584 0.022 0.000 1.170 252 A CA 2.190 54.222 52.037 -0.009 0.000 0.636 252 A CB -1.448 17.545 19.000 -0.012 0.000 0.810 252 A HN 1.017 nan 8.150 nan 0.000 0.448 253 D N -0.360 120.057 120.400 0.028 0.000 2.117 253 D HA -0.146 4.494 4.640 0.000 0.000 0.198 253 D C 1.352 177.706 176.300 0.090 0.000 0.982 253 D CA 1.482 55.516 54.000 0.055 0.000 0.828 253 D CB -0.128 40.708 40.800 0.060 0.000 0.967 253 D HN 0.375 nan 8.370 nan 0.000 0.464 254 D N -0.135 120.330 120.400 0.108 0.000 2.117 254 D HA -0.123 4.517 4.640 0.000 0.000 0.197 254 D C 2.260 178.701 176.300 0.236 0.000 0.987 254 D CA 0.761 54.883 54.000 0.204 0.000 0.829 254 D CB -0.155 40.751 40.800 0.176 0.000 0.961 254 D HN 0.397 nan 8.370 nan 0.000 0.460 255 I N 0.675 121.328 120.570 0.139 0.000 2.286 255 I HA -0.179 3.991 4.170 0.000 0.000 0.245 255 I C 2.648 178.844 176.117 0.133 0.000 1.104 255 I CA 0.627 62.012 61.300 0.143 0.000 1.397 255 I CB -0.180 37.860 38.000 0.066 0.000 1.072 255 I HN -0.085 nan 8.210 nan 0.000 0.417 256 R N 1.434 121.990 120.500 0.093 0.000 2.120 256 R HA -0.125 4.215 4.340 0.000 0.000 0.234 256 R C 2.198 178.544 176.300 0.077 0.000 1.123 256 R CA 1.667 57.810 56.100 0.072 0.000 0.975 256 R CB -0.464 29.866 30.300 0.049 0.000 0.866 256 R HN 0.381 nan 8.270 nan 0.000 0.446 257 G N 0.957 109.813 108.800 0.093 0.000 2.394 257 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 257 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 257 G C 1.283 176.231 174.900 0.080 0.000 1.165 257 G CA 0.449 45.592 45.100 0.071 0.000 0.784 257 G HN 0.324 nan 8.290 nan 0.000 0.535 258 I N 0.419 121.085 120.570 0.160 0.000 2.617 258 I HA 0.017 4.187 4.170 0.000 0.000 0.256 258 I C 2.615 178.863 176.117 0.218 0.000 1.167 258 I CA 0.936 62.361 61.300 0.209 0.000 1.469 258 I CB -0.035 38.162 38.000 0.327 0.000 1.098 258 I HN 0.202 nan 8.210 nan 0.000 0.436 259 Q N -0.633 119.267 119.800 0.166 0.000 2.331 259 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 259 Q C 2.242 178.281 176.000 0.065 0.000 0.944 259 Q CA 1.232 57.113 55.803 0.130 0.000 0.892 259 Q CB -0.134 28.667 28.738 0.106 0.000 0.983 259 Q HN 0.639 nan 8.270 nan 0.000 0.482 260 S N 0.481 116.201 115.700 0.034 0.000 2.423 260 S HA -0.068 4.402 4.470 0.000 0.000 0.231 260 S C 1.869 176.419 174.600 -0.084 0.000 1.014 260 S CA 0.647 58.838 58.200 -0.014 0.000 0.965 260 S CB -0.256 62.936 63.200 -0.013 0.000 0.785 260 S HN 0.292 nan 8.310 nan 0.000 0.495 261 L N -1.608 119.527 121.223 -0.146 0.000 2.162 261 L HA 0.202 4.542 4.340 0.000 0.000 0.205 261 L C 1.770 178.305 176.870 -0.558 0.000 1.086 261 L CA 1.021 55.603 54.840 -0.429 0.000 0.778 261 L CB -0.339 41.325 42.059 -0.659 0.000 0.928 261 L HN 0.296 nan 8.230 nan 0.000 0.446 262 Y N -0.733 119.602 120.300 0.059 0.000 2.499 262 Y HA 0.462 5.012 4.550 0.000 0.000 0.253 262 Y C 1.139 177.074 175.900 0.059 0.000 1.105 262 Y CA 0.032 58.177 58.100 0.076 0.000 1.240 262 Y CB 0.952 39.459 38.460 0.078 0.000 1.289 262 Y HN 0.114 nan 8.280 nan 0.000 0.534 263 G N 1.285 110.172 108.800 0.144 0.000 2.730 263 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 263 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 263 G C -1.501 173.453 174.900 0.089 0.000 1.343 263 G CA -0.590 44.569 45.100 0.098 0.000 0.826 263 G HN 0.116 nan 8.290 nan 0.000 0.582 264 D N 1.267 121.702 120.400 0.059 0.000 2.274 264 D HA 0.598 5.238 4.640 0.000 0.000 0.239 264 D C -1.302 175.013 176.300 0.026 0.000 1.104 264 D CA -1.393 52.635 54.000 0.047 0.000 0.840 264 D CB 1.199 42.022 40.800 0.039 0.000 1.100 264 D HN 0.341 nan 8.370 nan 0.000 0.477 265 P HA 0.291 nan 4.420 nan 0.000 0.276 265 P C -0.498 176.801 177.300 -0.001 0.000 1.244 265 P CA -0.358 62.734 63.100 -0.013 0.000 0.801 265 P CB 1.016 32.698 31.700 -0.029 0.000 1.006 266 K N -1.319 119.078 120.400 -0.004 0.000 2.450 266 K HA -0.026 4.294 4.320 0.000 0.000 0.156 266 K C -0.490 176.104 176.600 -0.010 0.000 1.348 266 K CA 0.131 56.410 56.287 -0.013 0.000 0.545 266 K CB -0.828 31.647 32.500 -0.041 0.000 2.911 266 K HN 0.642 nan 8.250 nan 0.000 0.636 267 E N -0.295 119.903 120.200 -0.002 0.000 2.281 267 E HA 0.495 4.845 4.350 0.000 0.000 0.262 267 E C -0.403 176.200 176.600 0.006 0.000 0.933 267 E CA -0.891 55.511 56.400 0.002 0.000 0.809 267 E CB 0.665 30.368 29.700 0.004 0.000 1.242 267 E HN 0.067 nan 8.360 nan 0.000 0.418 268 N N 0.000 118.704 118.700 0.007 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.054 53.050 0.008 0.000 0.885 268 N CB 0.000 38.492 38.487 0.008 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667