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 1kzy_1_B DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENL 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.608 174.600 0.013 0.000 1.055 95 S CA 0.000 58.214 58.200 0.023 0.000 1.107 95 S CB 0.000 63.213 63.200 0.021 0.000 0.593 96 S N 0.981 116.683 115.700 0.003 0.000 2.475 96 S HA 0.686 5.156 4.470 0.000 0.000 0.281 96 S C -0.081 174.522 174.600 0.005 0.000 1.198 96 S CA -0.562 57.637 58.200 -0.002 0.000 1.063 96 S CB 1.646 64.837 63.200 -0.015 0.000 0.972 96 S HN 0.251 nan 8.310 nan 0.000 0.486 97 V N 4.998 124.917 119.914 0.009 0.000 2.383 97 V HA 0.427 4.547 4.120 0.000 0.000 0.275 97 V C -2.264 173.833 176.094 0.005 0.000 1.036 97 V CA -2.089 60.219 62.300 0.014 0.000 0.889 97 V CB 0.688 32.525 31.823 0.022 0.000 0.985 97 V HN 0.880 nan 8.190 nan 0.000 0.459 98 P HA 0.053 nan 4.420 nan 0.000 0.265 98 P C -0.271 177.031 177.300 0.002 0.000 1.187 98 P CA 0.455 63.555 63.100 -0.000 0.000 0.766 98 P CB 0.402 32.101 31.700 -0.001 0.000 0.820 99 S N 1.510 117.211 115.700 0.002 0.000 2.568 99 S HA 0.019 4.489 4.470 0.000 0.000 0.282 99 S C 0.656 175.267 174.600 0.018 0.000 1.338 99 S CA -0.079 58.124 58.200 0.005 0.000 1.045 99 S CB 0.039 63.237 63.200 -0.004 0.000 0.873 99 S HN 0.584 nan 8.310 nan 0.000 0.516 100 Q N 1.303 121.116 119.800 0.022 0.000 2.086 100 Q HA 0.319 4.659 4.340 0.000 0.000 0.220 100 Q C -0.907 175.124 176.000 0.051 0.000 0.792 100 Q CA -0.642 55.181 55.803 0.033 0.000 1.062 100 Q CB 0.065 28.814 28.738 0.017 0.000 1.198 100 Q HN 0.363 nan 8.270 nan 0.000 0.466 101 K N 1.685 122.116 120.400 0.052 0.000 2.322 101 K HA 0.249 4.569 4.320 0.000 0.000 0.283 101 K C -0.307 176.364 176.600 0.117 0.000 1.042 101 K CA -0.057 56.270 56.287 0.067 0.000 0.958 101 K CB 1.021 33.547 32.500 0.044 0.000 0.984 101 K HN -0.015 nan 8.250 nan 0.000 0.473 102 T N 2.701 117.327 114.554 0.120 0.000 2.934 102 T HA -0.046 4.304 4.350 0.000 0.000 0.306 102 T C -0.776 174.065 174.700 0.236 0.000 1.042 102 T CA 0.514 62.705 62.100 0.151 0.000 1.145 102 T CB -0.094 68.836 68.868 0.103 0.000 0.982 102 T HN 0.430 nan 8.240 nan 0.000 0.544 103 Y N 2.547 122.904 120.300 0.096 0.000 2.484 103 Y HA 0.231 4.781 4.550 0.000 0.000 0.348 103 Y C 0.941 176.934 175.900 0.154 0.000 1.103 103 Y CA -1.004 57.157 58.100 0.101 0.000 1.317 103 Y CB 0.334 38.852 38.460 0.095 0.000 1.096 103 Y HN 0.681 nan 8.280 nan 0.000 0.568 104 Q N 3.455 123.200 119.800 -0.092 0.000 2.226 104 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 104 Q C 1.263 177.102 176.000 -0.268 0.000 0.975 104 Q CA 1.079 56.828 55.803 -0.090 0.000 0.866 104 Q CB 0.076 28.784 28.738 -0.050 0.000 0.915 104 Q HN 0.958 nan 8.270 nan 0.000 0.440 105 G N 0.765 109.123 108.800 -0.737 0.000 2.752 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.234 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.234 105 G C 0.674 175.345 174.900 -0.382 0.000 1.367 105 G CA 0.295 44.905 45.100 -0.817 0.000 0.879 105 G HN 0.388 nan 8.290 nan 0.000 0.563 106 S N -1.601 113.858 115.700 -0.401 0.000 2.419 106 S HA -0.087 4.383 4.470 0.000 0.000 0.233 106 S C 1.778 176.094 174.600 -0.473 0.000 1.016 106 S CA 2.263 60.203 58.200 -0.433 0.000 0.974 106 S CB -0.212 62.658 63.200 -0.551 0.000 0.786 106 S HN 0.724 nan 8.310 nan 0.000 0.492 107 Y N 2.162 122.410 120.300 -0.087 0.000 2.490 107 Y HA 0.410 4.960 4.550 0.000 0.000 0.281 107 Y C 1.738 177.637 175.900 -0.002 0.000 1.174 107 Y CA -0.796 57.270 58.100 -0.057 0.000 1.295 107 Y CB -0.776 37.621 38.460 -0.106 0.000 1.062 107 Y HN 0.378 nan 8.280 nan 0.000 0.522 108 G N 1.274 110.112 108.800 0.062 0.000 2.359 108 G HA2 -0.335 3.625 3.960 0.000 0.000 0.298 108 G HA3 -0.335 3.625 3.960 0.000 0.000 0.298 108 G C -0.310 174.700 174.900 0.182 0.000 1.030 108 G CA -0.198 44.948 45.100 0.077 0.000 1.149 108 G HN 0.294 nan 8.290 nan 0.000 0.512 109 F N 2.193 122.149 119.950 0.011 0.000 2.445 109 F HA 0.684 5.211 4.527 0.000 0.000 0.359 109 F C 0.739 176.573 175.800 0.057 0.000 1.101 109 F CA -1.041 56.986 58.000 0.046 0.000 1.177 109 F CB 0.506 39.520 39.000 0.023 0.000 1.110 109 F HN 0.373 nan 8.300 nan 0.000 0.522 110 R N 5.661 125.984 120.500 -0.295 0.000 2.867 110 R HA 0.685 5.025 4.340 0.000 0.000 0.268 110 R C -1.394 174.651 176.300 -0.425 0.000 1.014 110 R CA -1.223 54.654 56.100 -0.371 0.000 0.946 110 R CB 2.151 32.340 30.300 -0.185 0.000 1.208 110 R HN 0.602 nan 8.270 nan 0.000 0.477 111 L N -0.055 120.952 121.223 -0.360 0.000 2.322 111 L HA 0.756 5.096 4.340 0.000 0.000 0.269 111 L C 0.278 176.883 176.870 -0.441 0.000 1.012 111 L CA -0.828 53.809 54.840 -0.338 0.000 0.815 111 L CB 2.173 44.058 42.059 -0.290 0.000 1.295 111 L HN 0.780 nan 8.230 nan 0.000 0.438 112 G N 0.644 109.088 108.800 -0.594 0.000 2.612 112 G HA2 0.751 4.711 3.960 0.000 0.000 0.298 112 G HA3 0.751 4.711 3.960 0.000 0.000 0.298 112 G C -1.697 172.543 174.900 -1.100 0.000 1.336 112 G CA -0.292 44.449 45.100 -0.598 0.000 0.953 112 G HN 0.264 nan 8.290 nan 0.000 0.482 113 F N -0.432 119.286 119.950 -0.386 0.000 2.588 113 F HA 0.575 5.102 4.527 0.000 0.000 0.314 113 F C 0.236 175.875 175.800 -0.267 0.000 1.069 113 F CA -0.941 56.804 58.000 -0.425 0.000 0.931 113 F CB 2.003 40.467 39.000 -0.893 0.000 1.260 113 F HN 0.193 nan 8.300 nan 0.000 0.465 114 L N 2.123 123.366 121.223 0.033 0.000 2.418 114 L HA 0.341 4.681 4.340 0.000 0.000 0.265 114 L C 0.095 176.999 176.870 0.055 0.000 1.143 114 L CA -0.663 54.231 54.840 0.090 0.000 0.809 114 L CB 0.435 42.563 42.059 0.117 0.000 1.124 114 L HN 0.530 nan 8.230 nan 0.000 0.456 115 H N 1.030 120.163 119.070 0.104 0.000 2.525 115 H HA 0.248 4.804 4.556 0.000 0.000 0.339 115 H C -0.381 174.998 175.328 0.086 0.000 1.109 115 H CA -0.379 55.730 56.048 0.103 0.000 1.352 115 H CB 1.387 31.195 29.762 0.077 0.000 1.461 115 H HN 0.529 nan 8.280 nan 0.000 0.533 116 S N 1.824 117.630 115.700 0.177 0.000 2.924 116 S HA 0.188 4.658 4.470 0.000 0.000 0.244 116 S C 1.115 175.762 174.600 0.078 0.000 0.842 116 S CA -0.040 58.232 58.200 0.119 0.000 1.086 116 S CB 0.817 64.082 63.200 0.109 0.000 1.295 116 S HN 1.107 nan 8.310 nan 0.000 0.500 117 G N 2.890 111.736 108.800 0.077 0.000 2.616 117 G HA2 -0.362 3.598 3.960 0.000 0.000 0.361 117 G HA3 -0.362 3.598 3.960 0.000 0.000 0.361 117 G C 0.489 175.389 174.900 -0.001 0.000 1.361 117 G CA 1.363 46.485 45.100 0.036 0.000 0.969 117 G HN 1.195 nan 8.290 nan 0.000 0.528 118 T N -3.070 111.476 114.554 -0.014 0.000 3.604 118 T HA 0.726 5.076 4.350 0.000 0.000 0.305 118 T C 0.479 175.163 174.700 -0.026 0.000 0.978 118 T CA 1.052 63.127 62.100 -0.041 0.000 0.999 118 T CB 0.134 68.960 68.868 -0.069 0.000 1.204 118 T HN 1.950 nan 8.240 nan 0.000 0.476 119 A N 1.572 124.389 122.820 -0.005 0.000 2.429 119 A HA 0.556 4.876 4.320 0.000 0.000 0.242 119 A C 1.035 178.620 177.584 0.002 0.000 1.088 119 A CA -0.381 51.657 52.037 0.002 0.000 0.784 119 A CB 0.366 19.375 19.000 0.013 0.000 1.038 119 A HN 0.331 nan 8.150 nan 0.000 0.501 120 K N 0.398 120.801 120.400 0.005 0.000 2.444 120 K HA 0.055 4.375 4.320 0.000 0.000 0.193 120 K C 1.452 178.065 176.600 0.021 0.000 1.024 120 K CA 1.070 57.362 56.287 0.009 0.000 1.077 120 K CB 0.221 32.726 32.500 0.008 0.000 0.833 120 K HN 0.669 nan 8.250 nan 0.000 0.517 121 S N -1.205 114.509 115.700 0.024 0.000 2.511 121 S HA 0.119 4.589 4.470 0.000 0.000 0.214 121 S C 0.749 175.374 174.600 0.040 0.000 0.997 121 S CA -0.593 57.626 58.200 0.031 0.000 0.908 121 S CB -0.041 63.176 63.200 0.028 0.000 0.803 121 S HN 0.020 nan 8.310 nan 0.000 0.504 122 V N 4.113 124.051 119.914 0.040 0.000 2.673 122 V HA 0.197 4.317 4.120 0.000 0.000 0.303 122 V C 1.600 177.734 176.094 0.066 0.000 1.046 122 V CA 1.180 63.512 62.300 0.053 0.000 1.126 122 V CB 1.052 32.903 31.823 0.047 0.000 0.934 122 V HN 0.698 nan 8.190 nan 0.000 0.487 123 T N 2.111 116.714 114.554 0.081 0.000 3.037 123 T HA 0.145 4.495 4.350 0.000 0.000 0.251 123 T C 0.421 175.193 174.700 0.120 0.000 1.079 123 T CA 0.461 62.619 62.100 0.096 0.000 1.067 123 T CB -0.117 68.809 68.868 0.097 0.000 0.948 123 T HN 0.781 nan 8.240 nan 0.000 0.496 124 C N 1.581 120.955 119.300 0.125 0.000 2.924 124 C HA 0.667 5.127 4.460 0.000 0.000 0.400 124 C C -0.816 174.262 174.990 0.147 0.000 1.032 124 C CA -0.322 58.787 59.018 0.152 0.000 1.236 124 C CB 0.532 28.375 27.740 0.171 0.000 1.660 124 C HN 0.496 nan 8.230 nan 0.000 0.510 125 T N 4.555 119.205 114.554 0.160 0.000 2.886 125 T HA 0.603 4.953 4.350 0.000 0.000 0.292 125 T C -1.413 173.398 174.700 0.184 0.000 1.012 125 T CA -0.197 61.987 62.100 0.139 0.000 0.982 125 T CB 1.139 70.041 68.868 0.057 0.000 1.018 125 T HN 0.751 nan 8.240 nan 0.000 0.451 126 Y N 3.499 123.797 120.300 -0.004 0.000 2.361 126 Y HA 0.626 5.176 4.550 0.000 0.000 0.332 126 Y C -0.007 175.850 175.900 -0.073 0.000 1.101 126 Y CA -0.496 57.543 58.100 -0.101 0.000 1.137 126 Y CB 1.523 39.823 38.460 -0.268 0.000 1.207 126 Y HN 0.583 nan 8.280 nan 0.000 0.463 127 S N 7.432 122.680 115.700 -0.753 0.000 2.594 127 S HA 0.406 4.876 4.470 0.000 0.000 0.322 127 S C -2.340 171.780 174.600 -0.800 0.000 1.085 127 S CA -1.677 56.218 58.200 -0.508 0.000 1.116 127 S CB 1.282 64.360 63.200 -0.203 0.000 0.979 127 S HN 0.632 nan 8.310 nan 0.000 0.465 128 P HA -0.002 nan 4.420 nan 0.000 0.218 128 P C 1.433 178.665 177.300 -0.114 0.000 1.149 128 P CA 1.183 64.208 63.100 -0.126 0.000 0.817 128 P CB 0.107 31.864 31.700 0.094 0.000 0.785 129 A N -0.741 122.012 122.820 -0.113 0.000 1.933 129 A HA -0.126 4.194 4.320 0.000 0.000 0.218 129 A C 1.967 179.508 177.584 -0.072 0.000 1.175 129 A CA 1.469 53.467 52.037 -0.066 0.000 0.628 129 A CB -1.388 17.580 19.000 -0.053 0.000 0.814 129 A HN 0.171 nan 8.150 nan 0.000 0.444 130 L N -1.611 119.541 121.223 -0.119 0.000 2.590 130 L HA 0.179 4.519 4.340 0.000 0.000 0.227 130 L C 0.706 177.498 176.870 -0.129 0.000 1.099 130 L CA 0.273 55.060 54.840 -0.089 0.000 0.872 130 L CB -0.373 41.666 42.059 -0.034 0.000 1.088 130 L HN 0.639 nan 8.230 nan 0.000 0.479 131 N N 1.992 120.553 118.700 -0.233 0.000 2.671 131 N HA -0.230 4.510 4.740 0.000 0.000 0.261 131 N C -0.222 175.170 175.510 -0.197 0.000 1.053 131 N CA 0.406 53.351 53.050 -0.176 0.000 0.732 131 N CB -0.303 38.207 38.487 0.039 0.000 0.887 131 N HN 0.360 nan 8.380 nan 0.000 0.546 132 K N 1.838 121.957 120.400 -0.469 0.000 2.535 132 K HA 0.325 4.646 4.320 0.000 0.000 0.251 132 K C -0.871 175.539 176.600 -0.317 0.000 0.942 132 K CA -0.724 55.384 56.287 -0.299 0.000 0.798 132 K CB 1.341 33.677 32.500 -0.273 0.000 1.267 132 K HN 0.291 nan 8.250 nan 0.000 0.434 133 M N 5.012 124.522 119.600 -0.150 0.000 2.157 133 M HA 0.425 4.905 4.480 0.000 0.000 0.354 133 M C -1.692 174.537 176.300 -0.118 0.000 1.170 133 M CA -0.436 54.852 55.300 -0.019 0.000 1.060 133 M CB 0.474 33.117 32.600 0.071 0.000 1.615 133 M HN 0.506 nan 8.290 nan 0.000 0.460 134 F N 5.046 124.969 119.950 -0.046 0.000 2.458 134 F HA 0.648 5.175 4.527 0.000 0.000 0.336 134 F C 0.178 175.978 175.800 -0.000 0.000 1.114 134 F CA -0.568 57.409 58.000 -0.037 0.000 0.987 134 F CB 1.404 40.380 39.000 -0.040 0.000 1.130 134 F HN 0.857 nan 8.300 nan 0.000 0.458 135 C N 0.849 120.233 119.300 0.140 0.000 3.332 135 C HA 0.735 5.195 4.460 0.000 0.000 0.329 135 C C -1.066 173.989 174.990 0.108 0.000 1.434 135 C CA -1.044 58.053 59.018 0.131 0.000 1.314 135 C CB 1.462 29.288 27.740 0.144 0.000 1.664 135 C HN 0.826 nan 8.230 nan 0.000 0.457 136 Q N 0.454 120.326 119.800 0.121 0.000 2.204 136 Q HA 0.569 4.909 4.340 0.000 0.000 0.254 136 Q C -0.533 175.537 176.000 0.117 0.000 0.981 136 Q CA -0.720 55.147 55.803 0.106 0.000 0.897 136 Q CB 1.628 30.423 28.738 0.096 0.000 1.273 136 Q HN 0.709 nan 8.270 nan 0.000 0.464 137 L N 1.473 122.752 121.223 0.093 0.000 2.559 137 L HA -0.138 4.202 4.340 0.000 0.000 0.282 137 L C 0.695 177.614 176.870 0.082 0.000 1.232 137 L CA 0.881 55.767 54.840 0.077 0.000 0.885 137 L CB 0.152 42.232 42.059 0.034 0.000 1.131 137 L HN 1.078 nan 8.230 nan 0.000 0.498 138 A N 2.778 125.652 122.820 0.089 0.000 3.052 138 A HA -0.232 4.089 4.320 0.000 0.000 0.271 138 A C 0.694 178.340 177.584 0.105 0.000 1.246 138 A CA 1.364 53.451 52.037 0.082 0.000 0.966 138 A CB -1.472 17.550 19.000 0.037 0.000 1.024 138 A HN 0.653 nan 8.150 nan 0.000 0.736 139 K N 0.880 121.359 120.400 0.131 0.000 2.237 139 K HA 0.339 4.659 4.320 0.000 0.000 0.270 139 K C 0.441 177.144 176.600 0.172 0.000 1.015 139 K CA 0.113 56.480 56.287 0.134 0.000 0.949 139 K CB 0.281 32.861 32.500 0.132 0.000 0.976 139 K HN 0.357 nan 8.250 nan 0.000 0.472 140 T N 1.776 116.424 114.554 0.157 0.000 2.902 140 T HA 0.045 4.395 4.350 0.000 0.000 0.301 140 T C -0.063 174.772 174.700 0.225 0.000 1.012 140 T CA 0.130 62.346 62.100 0.194 0.000 1.151 140 T CB -0.070 68.915 68.868 0.196 0.000 0.946 140 T HN 0.445 nan 8.240 nan 0.000 0.542 141 C N 7.626 127.082 119.300 0.260 0.000 2.356 141 C HA 0.420 4.881 4.460 0.000 0.000 0.324 141 C C -2.228 172.874 174.990 0.185 0.000 1.167 141 C CA -1.634 57.555 59.018 0.285 0.000 1.420 141 C CB 0.773 28.801 27.740 0.479 0.000 2.036 141 C HN 0.636 nan 8.230 nan 0.000 0.435 142 P HA 0.358 nan 4.420 nan 0.000 0.287 142 P C -0.893 176.359 177.300 -0.080 0.000 1.281 142 P CA 0.124 63.119 63.100 -0.175 0.000 0.781 142 P CB 1.456 33.036 31.700 -0.200 0.000 0.903 143 V N 4.736 124.581 119.914 -0.115 0.000 2.495 143 V HA 0.307 4.427 4.120 0.000 0.000 0.298 143 V C 0.307 176.268 176.094 -0.221 0.000 1.031 143 V CA -0.610 61.584 62.300 -0.177 0.000 0.871 143 V CB 1.642 33.578 31.823 0.188 0.000 0.988 143 V HN 0.471 nan 8.190 nan 0.000 0.432 144 Q N 4.477 124.081 119.800 -0.327 0.000 2.245 144 Q HA 0.696 5.036 4.340 0.000 0.000 0.256 144 Q C -1.245 174.754 176.000 -0.002 0.000 0.942 144 Q CA -0.633 55.084 55.803 -0.143 0.000 0.896 144 Q CB 2.461 31.202 28.738 0.005 0.000 1.272 144 Q HN 0.602 nan 8.270 nan 0.000 0.442 145 L N 2.246 123.486 121.223 0.029 0.000 2.280 145 L HA 0.466 4.806 4.340 0.000 0.000 0.287 145 L C -1.095 175.857 176.870 0.136 0.000 1.023 145 L CA -0.606 54.380 54.840 0.243 0.000 0.819 145 L CB 0.389 42.664 42.059 0.361 0.000 1.212 145 L HN 0.522 nan 8.230 nan 0.000 0.420 146 W N 3.899 125.248 121.300 0.082 0.000 2.573 146 W HA 0.667 5.327 4.660 0.000 0.000 0.326 146 W C -0.408 176.196 176.519 0.142 0.000 1.049 146 W CA -0.697 56.688 57.345 0.066 0.000 1.220 146 W CB 1.957 31.402 29.460 -0.025 0.000 1.373 146 W HN 0.201 nan 8.180 nan 0.000 0.507 147 V N -0.731 119.373 119.914 0.317 0.000 3.012 147 V HA 0.455 4.575 4.120 0.000 0.000 0.307 147 V C -0.364 175.844 176.094 0.191 0.000 1.166 147 V CA -0.867 61.581 62.300 0.246 0.000 0.974 147 V CB 2.323 34.235 31.823 0.149 0.000 1.040 147 V HN 0.473 nan 8.190 nan 0.000 0.428 148 D N 1.401 121.902 120.400 0.169 0.000 2.249 148 D HA 0.193 4.833 4.640 0.000 0.000 0.205 148 D C 0.604 176.975 176.300 0.117 0.000 0.962 148 D CA 1.255 55.333 54.000 0.129 0.000 0.860 148 D CB 0.483 41.341 40.800 0.096 0.000 0.955 148 D HN 0.646 nan 8.370 nan 0.000 0.505 149 S N -0.942 114.851 115.700 0.156 0.000 2.541 149 S HA 0.377 4.847 4.470 0.000 0.000 0.280 149 S C -0.539 174.139 174.600 0.129 0.000 1.112 149 S CA -0.773 57.527 58.200 0.167 0.000 0.925 149 S CB 2.257 65.596 63.200 0.231 0.000 1.067 149 S HN -0.131 nan 8.310 nan 0.000 0.479 150 T N 4.855 119.435 114.554 0.043 0.000 2.779 150 T HA 0.312 4.662 4.350 0.000 0.000 0.296 150 T C -2.361 172.170 174.700 -0.283 0.000 0.938 150 T CA -0.732 61.323 62.100 -0.076 0.000 1.119 150 T CB 0.115 68.985 68.868 0.002 0.000 0.891 150 T HN 0.271 nan 8.240 nan 0.000 0.526 151 P HA 0.204 nan 4.420 nan 0.000 0.271 151 P C -2.339 174.700 177.300 -0.435 0.000 1.218 151 P CA -1.387 61.068 63.100 -1.076 0.000 0.780 151 P CB -0.248 30.671 31.700 -1.303 0.000 0.901 152 P HA 0.145 nan 4.420 nan 0.000 0.271 152 P C -2.473 174.788 177.300 -0.065 0.000 1.216 152 P CA -1.404 61.635 63.100 -0.102 0.000 0.776 152 P CB -0.578 31.096 31.700 -0.043 0.000 0.881 153 P HA 0.039 nan 4.420 nan 0.000 0.270 153 P C 0.963 178.261 177.300 -0.004 0.000 1.223 153 P CA 0.789 63.897 63.100 0.015 0.000 0.785 153 P CB 0.131 31.834 31.700 0.005 0.000 0.923 154 G N 0.039 108.840 108.800 0.002 0.000 2.213 154 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 154 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 154 G C 0.382 175.276 174.900 -0.011 0.000 0.992 154 G CA 0.079 45.175 45.100 -0.007 0.000 0.632 154 G HN 0.661 nan 8.290 nan 0.000 0.511 155 T N 1.173 115.717 114.554 -0.017 0.000 2.856 155 T HA 0.593 4.943 4.350 0.000 0.000 0.306 155 T C 0.592 175.291 174.700 -0.001 0.000 1.062 155 T CA 0.409 62.480 62.100 -0.049 0.000 1.083 155 T CB 0.901 69.674 68.868 -0.158 0.000 0.984 155 T HN 0.504 nan 8.240 nan 0.000 0.542 156 R N 0.133 120.618 120.500 -0.025 0.000 2.837 156 R HA 0.691 5.031 4.340 0.000 0.000 0.271 156 R C -1.533 174.758 176.300 -0.016 0.000 0.993 156 R CA -0.782 55.316 56.100 -0.004 0.000 0.931 156 R CB 1.922 32.214 30.300 -0.012 0.000 1.206 156 R HN 0.359 nan 8.270 nan 0.000 0.474 157 V N 1.811 121.734 119.914 0.016 0.000 2.376 157 V HA 0.473 4.593 4.120 0.000 0.000 0.287 157 V C -0.410 175.722 176.094 0.063 0.000 1.015 157 V CA -0.746 61.578 62.300 0.041 0.000 0.834 157 V CB 1.265 33.148 31.823 0.099 0.000 1.001 157 V HN 0.577 nan 8.190 nan 0.000 0.428 158 R N 3.542 124.079 120.500 0.061 0.000 2.393 158 R HA 0.810 5.150 4.340 0.000 0.000 0.310 158 R C -0.413 175.933 176.300 0.076 0.000 0.968 158 R CA -0.315 55.819 56.100 0.056 0.000 0.867 158 R CB 1.666 31.985 30.300 0.031 0.000 1.124 158 R HN 0.790 nan 8.270 nan 0.000 0.450 159 A N 5.343 128.194 122.820 0.053 0.000 2.317 159 A HA 0.622 4.942 4.320 0.000 0.000 0.327 159 A C -0.811 176.747 177.584 -0.043 0.000 1.178 159 A CA -0.713 51.297 52.037 -0.046 0.000 0.817 159 A CB 1.257 20.124 19.000 -0.221 0.000 1.189 159 A HN 0.824 nan 8.150 nan 0.000 0.489 160 M N 2.226 121.785 119.600 -0.069 0.000 2.413 160 M HA 0.619 5.099 4.480 0.000 0.000 0.287 160 M C -1.235 175.014 176.300 -0.084 0.000 1.186 160 M CA -0.420 54.858 55.300 -0.036 0.000 0.927 160 M CB 2.051 34.646 32.600 -0.008 0.000 1.715 160 M HN 0.891 nan 8.290 nan 0.000 0.478 161 A N 5.107 127.880 122.820 -0.078 0.000 2.317 161 A HA 0.852 5.172 4.320 0.000 0.000 0.327 161 A C -0.948 176.520 177.584 -0.194 0.000 1.178 161 A CA -0.725 51.228 52.037 -0.139 0.000 0.817 161 A CB 0.531 19.459 19.000 -0.119 0.000 1.189 161 A HN 0.887 nan 8.150 nan 0.000 0.489 162 I N -1.354 119.093 120.570 -0.206 0.000 2.730 162 I HA 0.602 4.772 4.170 0.000 0.000 0.298 162 I C -1.057 174.933 176.117 -0.212 0.000 1.089 162 I CA -1.081 60.103 61.300 -0.194 0.000 1.041 162 I CB 1.548 39.506 38.000 -0.070 0.000 1.235 162 I HN 0.617 nan 8.210 nan 0.000 0.423 163 Y N 3.044 123.337 120.300 -0.011 0.000 2.497 163 Y HA 0.067 4.617 4.550 0.000 0.000 0.334 163 Y C 1.553 177.454 175.900 0.003 0.000 1.199 163 Y CA 0.178 58.275 58.100 -0.006 0.000 1.425 163 Y CB 1.012 39.488 38.460 0.026 0.000 1.291 163 Y HN 0.680 nan 8.280 nan 0.000 0.562 164 K N 1.568 122.067 120.400 0.164 0.000 2.116 164 K HA -0.065 4.255 4.320 0.000 0.000 0.203 164 K C -0.092 176.561 176.600 0.088 0.000 1.052 164 K CA 0.662 56.999 56.287 0.083 0.000 0.952 164 K CB 0.140 32.662 32.500 0.037 0.000 0.729 164 K HN 0.699 nan 8.250 nan 0.000 0.446 165 Q N 0.952 120.825 119.800 0.121 0.000 2.337 165 Q HA -0.003 4.337 4.340 0.000 0.000 0.270 165 Q C 1.077 177.118 176.000 0.068 0.000 1.002 165 Q CA 0.048 55.905 55.803 0.090 0.000 0.888 165 Q CB 1.523 30.336 28.738 0.125 0.000 1.222 165 Q HN 0.330 nan 8.270 nan 0.000 0.400 166 S N 2.056 117.768 115.700 0.019 0.000 2.365 166 S HA -0.294 4.176 4.470 0.000 0.000 0.225 166 S C 1.631 176.203 174.600 -0.046 0.000 1.039 166 S CA 1.506 59.704 58.200 -0.003 0.000 1.033 166 S CB -0.328 62.863 63.200 -0.015 0.000 0.887 166 S HN 0.788 nan 8.310 nan 0.000 0.447 167 Q N 1.227 120.949 119.800 -0.131 0.000 2.308 167 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 167 Q C 1.016 176.792 176.000 -0.372 0.000 0.985 167 Q CA 1.675 57.311 55.803 -0.277 0.000 0.881 167 Q CB -0.792 27.702 28.738 -0.406 0.000 0.917 167 Q HN 0.781 nan 8.270 nan 0.000 0.443 168 H N -0.758 118.294 119.070 -0.030 0.000 2.893 168 H HA 0.317 4.873 4.556 0.000 0.000 0.270 168 H C 1.822 177.196 175.328 0.076 0.000 1.095 168 H CA 0.016 56.034 56.048 -0.050 0.000 1.186 168 H CB 0.304 29.936 29.762 -0.217 0.000 1.562 168 H HN 0.204 nan 8.280 nan 0.000 0.536 169 M N 0.712 120.414 119.600 0.171 0.000 2.195 169 M HA -0.140 4.340 4.480 0.000 0.000 0.260 169 M C 2.158 178.539 176.300 0.135 0.000 1.066 169 M CA 2.170 57.563 55.300 0.155 0.000 1.089 169 M CB -0.678 31.971 32.600 0.083 0.000 1.377 169 M HN 0.178 nan 8.290 nan 0.000 0.411 170 T N -2.701 111.917 114.554 0.106 0.000 3.085 170 T HA 0.056 4.406 4.350 0.000 0.000 0.263 170 T C 0.733 175.503 174.700 0.118 0.000 1.127 170 T CA 0.298 62.452 62.100 0.089 0.000 1.103 170 T CB -0.072 68.831 68.868 0.058 0.000 0.921 170 T HN 0.181 nan 8.240 nan 0.000 0.510 171 E N 1.704 122.009 120.200 0.174 0.000 2.313 171 E HA 0.344 4.694 4.350 0.000 0.000 0.276 171 E C -0.512 176.236 176.600 0.247 0.000 1.031 171 E CA -0.330 56.188 56.400 0.196 0.000 0.857 171 E CB 1.936 31.743 29.700 0.179 0.000 1.040 171 E HN 0.133 nan 8.360 nan 0.000 0.408 172 V N 3.692 123.691 119.914 0.141 0.000 2.488 172 V HA 0.040 4.160 4.120 0.000 0.000 0.277 172 V C 0.395 176.493 176.094 0.008 0.000 1.046 172 V CA -0.527 61.789 62.300 0.028 0.000 0.986 172 V CB 1.232 33.027 31.823 -0.047 0.000 0.989 172 V HN 0.350 nan 8.190 nan 0.000 0.475 173 V N 7.595 127.395 119.914 -0.189 0.000 2.470 173 V HA 0.406 4.526 4.120 0.000 0.000 0.276 173 V C 0.499 176.493 176.094 -0.167 0.000 1.040 173 V CA -0.085 62.039 62.300 -0.293 0.000 1.008 173 V CB 0.100 31.597 31.823 -0.543 0.000 0.990 173 V HN 1.066 nan 8.190 nan 0.000 0.477 174 R N 3.834 124.311 120.500 -0.039 0.000 2.795 174 R HA 0.633 4.974 4.340 0.000 0.000 0.268 174 R C -0.678 175.670 176.300 0.081 0.000 1.041 174 R CA -1.186 54.920 56.100 0.011 0.000 0.927 174 R CB 1.715 32.007 30.300 -0.012 0.000 1.235 174 R HN 0.427 nan 8.270 nan 0.000 0.463 175 R N 0.599 121.163 120.500 0.107 0.000 2.543 175 R HA 0.150 4.491 4.340 0.000 0.000 0.277 175 R C 0.223 176.592 176.300 0.115 0.000 1.074 175 R CA -0.101 56.068 56.100 0.115 0.000 1.076 175 R CB 0.404 30.767 30.300 0.104 0.000 0.993 175 R HN 0.772 nan 8.270 nan 0.000 0.459 176 C N 3.129 122.516 119.300 0.145 0.000 2.689 176 C HA 0.231 4.691 4.460 0.000 0.000 0.409 176 C C -1.267 173.785 174.990 0.104 0.000 1.293 176 C CA -1.611 57.482 59.018 0.125 0.000 2.136 176 C CB 0.554 28.384 27.740 0.150 0.000 2.719 176 C HN 0.650 nan 8.230 nan 0.000 0.644 177 P HA -0.175 nan 4.420 nan 0.000 0.215 177 P C 1.722 179.055 177.300 0.056 0.000 1.153 177 P CA 1.848 64.983 63.100 0.059 0.000 0.853 177 P CB -0.409 31.320 31.700 0.048 0.000 0.788 178 H N -0.638 118.416 119.070 -0.026 0.000 2.289 178 H HA -0.216 4.340 4.556 0.000 0.000 0.294 178 H C 1.610 176.892 175.328 -0.077 0.000 1.095 178 H CA 1.938 57.932 56.048 -0.090 0.000 1.256 178 H CB -0.434 29.217 29.762 -0.186 0.000 1.359 178 H HN 0.267 nan 8.280 nan 0.000 0.487 179 H N -0.168 118.757 119.070 -0.242 0.000 2.502 179 H HA -0.006 4.550 4.556 0.000 0.000 0.283 179 H C 2.248 177.497 175.328 -0.131 0.000 1.015 179 H CA 0.648 56.544 56.048 -0.253 0.000 1.298 179 H CB 0.333 30.038 29.762 -0.096 0.000 1.411 179 H HN 0.546 nan 8.280 nan 0.000 0.556 180 E N 0.992 121.217 120.200 0.041 0.000 2.153 180 E HA -0.115 4.235 4.350 0.000 0.000 0.194 180 E C 0.634 177.229 176.600 -0.009 0.000 0.988 180 E CA 0.596 57.008 56.400 0.022 0.000 0.811 180 E CB 0.094 29.808 29.700 0.024 0.000 0.746 180 E HN 0.412 nan 8.360 nan 0.000 0.466 181 R N 0.510 120.988 120.500 -0.038 0.000 4.496 181 R HA 0.198 4.538 4.340 0.000 0.000 0.211 181 R C -0.938 175.321 176.300 -0.069 0.000 1.738 181 R CA -0.170 55.905 56.100 -0.043 0.000 1.528 181 R CB -0.316 29.968 30.300 -0.027 0.000 1.414 181 R HN 0.015 nan 8.270 nan 0.000 0.812 182 C N -0.837 118.440 119.300 -0.038 0.000 2.811 182 C HA 0.119 4.579 4.460 0.000 0.000 0.352 182 C C 1.411 176.396 174.990 -0.008 0.000 1.098 182 C CA -0.712 58.294 59.018 -0.020 0.000 1.295 182 C CB 2.289 30.031 27.740 0.004 0.000 1.758 182 C HN 0.602 nan 8.230 nan 0.000 0.488 183 S N 1.021 116.719 115.700 -0.003 0.000 2.595 183 S HA -0.132 4.338 4.470 0.000 0.000 0.235 183 S C 1.206 175.802 174.600 -0.007 0.000 0.974 183 S CA 1.391 59.588 58.200 -0.005 0.000 0.942 183 S CB -0.433 62.767 63.200 -0.001 0.000 0.766 183 S HN 0.978 nan 8.310 nan 0.000 0.536 184 D N 0.826 121.222 120.400 -0.005 0.000 2.407 184 D HA -0.045 4.595 4.640 0.000 0.000 0.234 184 D C 0.118 176.405 176.300 -0.021 0.000 1.029 184 D CA 0.199 54.193 54.000 -0.009 0.000 0.937 184 D CB -0.416 40.378 40.800 -0.010 0.000 0.882 184 D HN 0.009 nan 8.370 nan 0.000 0.531 185 S N 1.713 117.396 115.700 -0.028 0.000 2.519 185 S HA -0.014 4.456 4.470 0.000 0.000 0.320 185 S C 0.352 174.925 174.600 -0.045 0.000 1.179 185 S CA -0.308 57.865 58.200 -0.045 0.000 1.173 185 S CB 0.015 63.187 63.200 -0.046 0.000 1.224 185 S HN 0.359 nan 8.310 nan 0.000 0.542 186 D N 2.425 122.795 120.400 -0.049 0.000 2.488 186 D HA 0.067 4.707 4.640 0.000 0.000 0.260 186 D C 1.462 177.732 176.300 -0.050 0.000 1.273 186 D CA 0.542 54.519 54.000 -0.039 0.000 0.912 186 D CB -0.920 39.862 40.800 -0.029 0.000 0.982 186 D HN 0.618 nan 8.370 nan 0.000 0.492 187 G N 0.949 109.714 108.800 -0.058 0.000 3.815 187 G HA2 -0.494 3.467 3.960 0.000 0.000 0.223 187 G HA3 -0.494 3.467 3.960 0.000 0.000 0.223 187 G C 1.255 176.103 174.900 -0.087 0.000 1.393 187 G CA 0.861 45.925 45.100 -0.060 0.000 1.209 187 G HN 0.461 nan 8.290 nan 0.000 0.635 188 L N 1.025 122.203 121.223 -0.076 0.000 2.021 188 L HA 0.066 4.406 4.340 0.000 0.000 0.215 188 L C 2.269 178.983 176.870 -0.261 0.000 1.074 188 L CA 1.482 56.275 54.840 -0.079 0.000 0.760 188 L CB -0.863 41.198 42.059 0.004 0.000 0.889 188 L HN 0.655 nan 8.230 nan 0.000 0.433 189 A N 0.203 122.789 122.820 -0.389 0.000 2.309 189 A HA 0.440 4.760 4.320 0.000 0.000 0.290 189 A C -2.224 175.074 177.584 -0.476 0.000 1.206 189 A CA -1.355 50.209 52.037 -0.788 0.000 0.850 189 A CB -0.141 18.494 19.000 -0.607 0.000 1.118 189 A HN -0.028 nan 8.150 nan 0.000 0.523 190 P HA 0.031 nan 4.420 nan 0.000 0.264 190 P C -1.673 175.567 177.300 -0.100 0.000 1.183 190 P CA -0.836 62.167 63.100 -0.161 0.000 0.763 190 P CB 0.405 32.107 31.700 0.003 0.000 0.807 191 P HA -0.215 nan 4.420 nan 0.000 0.221 191 P C 1.023 178.319 177.300 -0.006 0.000 1.145 191 P CA 1.426 64.504 63.100 -0.035 0.000 0.795 191 P CB -0.004 31.681 31.700 -0.025 0.000 0.775 192 Q N -0.884 118.904 119.800 -0.020 0.000 2.451 192 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 192 Q C 0.398 176.376 176.000 -0.037 0.000 0.947 192 Q CA 0.602 56.398 55.803 -0.011 0.000 0.937 192 Q CB -0.827 27.905 28.738 -0.010 0.000 1.025 192 Q HN 0.420 nan 8.270 nan 0.000 0.511 193 H N 1.109 120.141 119.070 -0.064 0.000 2.646 193 H HA 0.062 4.618 4.556 0.000 0.000 0.325 193 H C 0.812 176.194 175.328 0.089 0.000 1.075 193 H CA -0.122 55.943 56.048 0.029 0.000 1.421 193 H CB 1.942 31.707 29.762 0.005 0.000 1.461 193 H HN 0.148 nan 8.280 nan 0.000 0.525 194 L N 4.753 126.111 121.223 0.225 0.000 2.068 194 L HA 0.102 4.442 4.340 0.000 0.000 0.204 194 L C 0.602 177.554 176.870 0.137 0.000 1.076 194 L CA 1.393 56.331 54.840 0.164 0.000 0.753 194 L CB 0.200 42.347 42.059 0.147 0.000 0.910 194 L HN 0.462 nan 8.230 nan 0.000 0.439 195 I N 0.666 121.317 120.570 0.135 0.000 2.353 195 I HA 0.291 4.461 4.170 0.000 0.000 0.293 195 I C -0.058 176.158 176.117 0.165 0.000 0.992 195 I CA -0.367 60.927 61.300 -0.009 0.000 1.268 195 I CB 1.061 38.985 38.000 -0.127 0.000 1.387 195 I HN 0.144 nan 8.210 nan 0.000 0.478 196 R N 4.055 124.632 120.500 0.128 0.000 2.888 196 R HA 0.802 5.142 4.340 0.000 0.000 0.266 196 R C -1.472 174.938 176.300 0.183 0.000 1.020 196 R CA -0.969 55.279 56.100 0.247 0.000 0.963 196 R CB 2.694 33.104 30.300 0.184 0.000 1.197 196 R HN 0.294 nan 8.270 nan 0.000 0.481 197 V N 1.640 121.633 119.914 0.132 0.000 2.540 197 V HA 0.253 4.373 4.120 0.000 0.000 0.302 197 V C -0.325 175.777 176.094 0.012 0.000 1.035 197 V CA -0.706 61.588 62.300 -0.010 0.000 0.873 197 V CB 1.631 33.381 31.823 -0.121 0.000 0.992 197 V HN 0.830 nan 8.190 nan 0.000 0.428 198 E N 3.082 123.279 120.200 -0.006 0.000 2.232 198 E HA 0.746 5.096 4.350 0.000 0.000 0.264 198 E C 0.860 177.426 176.600 -0.057 0.000 0.973 198 E CA -0.117 56.276 56.400 -0.011 0.000 0.849 198 E CB 1.879 31.580 29.700 0.002 0.000 1.198 198 E HN 0.891 nan 8.360 nan 0.000 0.407 199 G N 1.498 110.253 108.800 -0.074 0.000 2.458 199 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 199 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 199 G C 0.400 175.250 174.900 -0.084 0.000 1.113 199 G CA 0.379 45.415 45.100 -0.107 0.000 0.655 199 G HN 0.696 nan 8.290 nan 0.000 0.513 200 N N 0.287 118.943 118.700 -0.073 0.000 2.445 200 N HA 0.545 5.285 4.740 0.000 0.000 0.264 200 N C 0.867 176.347 175.510 -0.050 0.000 1.227 200 N CA 0.120 53.128 53.050 -0.070 0.000 0.963 200 N CB 1.132 39.568 38.487 -0.084 0.000 1.188 200 N HN 0.159 nan 8.380 nan 0.000 0.491 201 L N 1.404 122.598 121.223 -0.047 0.000 3.039 201 L HA 0.348 4.688 4.340 0.000 0.000 0.269 201 L C 1.505 178.359 176.870 -0.027 0.000 1.169 201 L CA 0.164 54.986 54.840 -0.030 0.000 0.986 201 L CB 0.102 42.143 42.059 -0.031 0.000 1.377 201 L HN 0.469 nan 8.230 nan 0.000 0.575 202 R N -0.015 120.459 120.500 -0.043 0.000 2.356 202 R HA 0.246 4.586 4.340 0.000 0.000 0.234 202 R C 0.392 176.658 176.300 -0.056 0.000 0.929 202 R CA -0.131 55.943 56.100 -0.043 0.000 1.084 202 R CB 0.468 30.738 30.300 -0.050 0.000 1.105 202 R HN 0.091 nan 8.270 nan 0.000 0.515 203 V N 2.186 122.062 119.914 -0.064 0.000 2.485 203 V HA 0.002 4.122 4.120 0.000 0.000 0.287 203 V C -0.148 175.859 176.094 -0.144 0.000 1.022 203 V CA 0.194 62.416 62.300 -0.130 0.000 1.067 203 V CB 0.501 32.241 31.823 -0.138 0.000 0.967 203 V HN 0.248 nan 8.190 nan 0.000 0.479 204 E N 5.504 125.571 120.200 -0.222 0.000 2.222 204 E HA 0.435 4.785 4.350 0.000 0.000 0.272 204 E C -1.717 174.653 176.600 -0.383 0.000 0.982 204 E CA -0.583 55.721 56.400 -0.160 0.000 0.842 204 E CB 1.971 31.621 29.700 -0.084 0.000 1.144 204 E HN 0.778 nan 8.360 nan 0.000 0.397 205 Y N 1.435 121.659 120.300 -0.128 0.000 2.376 205 Y HA 0.282 4.832 4.550 0.000 0.000 0.326 205 Y C -0.385 175.473 175.900 -0.070 0.000 0.970 205 Y CA -0.585 57.369 58.100 -0.243 0.000 1.248 205 Y CB 0.921 39.083 38.460 -0.498 0.000 1.117 205 Y HN 0.342 nan 8.280 nan 0.000 0.476 206 L N 3.637 124.920 121.223 0.101 0.000 2.326 206 L HA 0.286 4.626 4.340 0.000 0.000 0.278 206 L C 0.632 177.668 176.870 0.275 0.000 1.092 206 L CA 0.425 55.358 54.840 0.156 0.000 0.810 206 L CB 0.673 42.794 42.059 0.103 0.000 1.153 206 L HN 0.641 nan 8.230 nan 0.000 0.439 207 D N 2.531 123.066 120.400 0.224 0.000 2.538 207 D HA -0.011 4.629 4.640 0.000 0.000 0.231 207 D C -0.375 176.061 176.300 0.227 0.000 1.229 207 D CA -0.097 54.056 54.000 0.254 0.000 0.828 207 D CB 0.275 41.192 40.800 0.195 0.000 1.035 207 D HN 0.585 nan 8.370 nan 0.000 0.495 208 D N 1.788 122.283 120.400 0.159 0.000 7.675 208 D HA -0.240 4.401 4.640 0.000 0.000 0.092 208 D C 1.519 177.855 176.300 0.061 0.000 0.970 208 D CA 0.608 54.658 54.000 0.083 0.000 0.840 208 D CB 0.471 41.303 40.800 0.055 0.000 1.604 208 D HN 0.456 nan 8.370 nan 0.000 0.906 209 R N 3.255 123.766 120.500 0.018 0.000 2.148 209 R HA -0.092 4.248 4.340 0.000 0.000 0.223 209 R C 1.431 177.585 176.300 -0.244 0.000 1.088 209 R CA 1.472 57.575 56.100 0.006 0.000 0.985 209 R CB -0.126 30.193 30.300 0.031 0.000 0.880 209 R HN 0.345 nan 8.270 nan 0.000 0.451 210 N N 0.158 118.673 118.700 -0.308 0.000 2.333 210 N HA -0.082 4.658 4.740 0.000 0.000 0.183 210 N C 1.602 176.686 175.510 -0.710 0.000 1.030 210 N CA 1.488 54.269 53.050 -0.449 0.000 0.867 210 N CB 0.200 38.555 38.487 -0.221 0.000 1.027 210 N HN 0.363 nan 8.380 nan 0.000 0.435 211 T N -2.346 111.950 114.554 -0.429 0.000 2.942 211 T HA 0.042 4.392 4.350 0.000 0.000 0.265 211 T C 0.755 175.327 174.700 -0.213 0.000 1.062 211 T CA 0.676 62.599 62.100 -0.295 0.000 1.139 211 T CB -0.398 68.409 68.868 -0.101 0.000 0.883 211 T HN 0.388 nan 8.240 nan 0.000 0.468 212 F N -0.147 119.816 119.950 0.022 0.000 2.544 212 F HA -0.186 4.341 4.527 0.000 0.000 0.389 212 F C 0.805 176.592 175.800 -0.021 0.000 0.588 212 F CA -0.295 57.715 58.000 0.017 0.000 1.461 212 F CB -1.190 37.809 39.000 -0.002 0.000 1.995 212 F HN 0.144 nan 8.300 nan 0.000 0.282 213 R N 0.984 121.556 120.500 0.120 0.000 2.637 213 R HA 0.416 4.756 4.340 0.000 0.000 0.269 213 R C -0.027 176.365 176.300 0.154 0.000 1.089 213 R CA -0.063 56.053 56.100 0.028 0.000 1.177 213 R CB 0.314 30.629 30.300 0.024 0.000 1.091 213 R HN 0.398 nan 8.270 nan 0.000 0.540 214 H N -0.742 118.351 119.070 0.039 0.000 2.567 214 H HA 0.404 4.960 4.556 0.000 0.000 0.345 214 H C -0.140 175.280 175.328 0.153 0.000 1.169 214 H CA -0.765 55.337 56.048 0.089 0.000 1.227 214 H CB 1.917 31.605 29.762 -0.124 0.000 1.607 214 H HN 0.680 nan 8.280 nan 0.000 0.534 215 S N 0.761 116.688 115.700 0.378 0.000 2.565 215 S HA 0.432 4.902 4.470 0.000 0.000 0.269 215 S C -1.495 173.155 174.600 0.084 0.000 1.153 215 S CA -0.927 57.382 58.200 0.181 0.000 0.835 215 S CB 1.776 65.037 63.200 0.102 0.000 1.122 215 S HN 0.445 nan 8.310 nan 0.000 0.462 216 V N 1.351 121.241 119.914 -0.039 0.000 2.577 216 V HA 0.874 4.994 4.120 0.000 0.000 0.303 216 V C -0.973 175.033 176.094 -0.146 0.000 1.042 216 V CA -0.323 61.810 62.300 -0.278 0.000 0.872 216 V CB 1.214 32.836 31.823 -0.335 0.000 0.998 216 V HN 1.546 nan 8.190 nan 0.000 0.423 217 V N 7.838 127.637 119.914 -0.193 0.000 2.709 217 V HA 0.921 5.041 4.120 0.000 0.000 0.308 217 V C -0.928 175.098 176.094 -0.113 0.000 1.062 217 V CA 0.148 62.394 62.300 -0.090 0.000 0.901 217 V CB 2.078 33.872 31.823 -0.047 0.000 1.003 217 V HN 1.485 nan 8.190 nan 0.000 0.425 218 V N 3.310 123.182 119.914 -0.070 0.000 2.960 218 V HA 0.841 4.961 4.120 0.000 0.000 0.315 218 V C -2.835 173.233 176.094 -0.044 0.000 1.087 218 V CA -2.734 59.520 62.300 -0.076 0.000 0.982 218 V CB 1.638 33.405 31.823 -0.093 0.000 1.039 218 V HN 0.775 nan 8.190 nan 0.000 0.437 219 P HA 0.221 nan 4.420 nan 0.000 0.271 219 P C -1.245 176.039 177.300 -0.026 0.000 1.218 219 P CA 0.082 63.166 63.100 -0.028 0.000 0.780 219 P CB 0.108 31.782 31.700 -0.044 0.000 0.901 220 Y N 2.027 122.269 120.300 -0.097 0.000 2.425 220 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 220 Y C 0.190 176.028 175.900 -0.104 0.000 1.157 220 Y CA 0.256 58.289 58.100 -0.112 0.000 1.372 220 Y CB 0.618 38.987 38.460 -0.151 0.000 1.253 220 Y HN 0.321 nan 8.280 nan 0.000 0.536 221 E N 7.506 127.018 120.200 -1.146 0.000 2.248 221 E HA 0.455 4.805 4.350 0.000 0.000 0.267 221 E C -2.711 173.226 176.600 -1.104 0.000 0.877 221 E CA -2.609 53.310 56.400 -0.801 0.000 0.759 221 E CB 1.841 31.285 29.700 -0.425 0.000 1.182 221 E HN 0.397 nan 8.360 nan 0.000 0.418 222 P HA 0.112 nan 4.420 nan 0.000 0.270 222 P C -2.437 174.717 177.300 -0.244 0.000 1.227 222 P CA -0.808 62.147 63.100 -0.240 0.000 0.788 222 P CB 0.019 31.675 31.700 -0.073 0.000 0.926 223 P HA 0.068 nan 4.420 nan 0.000 0.272 223 P C -0.393 176.818 177.300 -0.149 0.000 1.248 223 P CA 0.190 63.182 63.100 -0.180 0.000 0.799 223 P CB 0.318 31.909 31.700 -0.183 0.000 0.997 224 E N 0.057 120.172 120.200 -0.143 0.000 2.301 224 E HA 0.235 4.585 4.350 0.000 0.000 0.275 224 E C -0.817 175.729 176.600 -0.090 0.000 1.030 224 E CA -0.619 55.716 56.400 -0.108 0.000 0.852 224 E CB 0.299 29.940 29.700 -0.097 0.000 1.060 224 E HN 0.180 nan 8.360 nan 0.000 0.401 225 V N 2.090 121.962 119.914 -0.069 0.000 2.694 225 V HA 0.364 4.484 4.120 0.000 0.000 0.306 225 V C 1.337 177.401 176.094 -0.050 0.000 1.054 225 V CA 0.472 62.740 62.300 -0.054 0.000 1.161 225 V CB 0.060 31.858 31.823 -0.042 0.000 0.916 225 V HN 0.908 nan 8.190 nan 0.000 0.490 226 G N 2.168 110.942 108.800 -0.044 0.000 2.176 226 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 226 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 226 G C 0.263 175.134 174.900 -0.049 0.000 0.979 226 G CA 0.345 45.423 45.100 -0.037 0.000 0.641 226 G HN 1.491 nan 8.290 nan 0.000 0.530 227 S N -0.652 115.002 115.700 -0.077 0.000 2.548 227 S HA 0.606 5.076 4.470 0.000 0.000 0.286 227 S C 0.168 174.661 174.600 -0.178 0.000 1.098 227 S CA -0.095 58.033 58.200 -0.120 0.000 0.930 227 S CB 1.472 64.590 63.200 -0.136 0.000 1.070 227 S HN 0.110 nan 8.310 nan 0.000 0.480 228 D N 1.275 121.509 120.400 -0.277 0.000 2.349 228 D HA 0.195 4.835 4.640 0.000 0.000 0.214 228 D C 0.425 176.263 176.300 -0.772 0.000 1.063 228 D CA 0.424 54.177 54.000 -0.413 0.000 0.847 228 D CB 0.065 40.668 40.800 -0.328 0.000 0.933 228 D HN 0.606 nan 8.370 nan 0.000 0.513 229 C N -1.623 117.236 119.300 -0.735 0.000 3.288 229 C HA 0.606 5.066 4.460 0.000 0.000 0.318 229 C C -0.152 174.585 174.990 -0.422 0.000 1.356 229 C CA -0.894 57.653 59.018 -0.784 0.000 1.359 229 C CB 1.296 28.146 27.740 -1.483 0.000 1.688 229 C HN -0.078 nan 8.230 nan 0.000 0.467 230 T N 2.232 116.605 114.554 -0.302 0.000 2.799 230 T HA 0.574 4.924 4.350 0.000 0.000 0.286 230 T C 0.036 174.625 174.700 -0.184 0.000 0.973 230 T CA 0.217 62.183 62.100 -0.223 0.000 1.035 230 T CB 0.981 69.713 68.868 -0.227 0.000 0.932 230 T HN 0.844 nan 8.240 nan 0.000 0.469 231 T N 4.324 118.779 114.554 -0.165 0.000 2.771 231 T HA 0.547 4.898 4.350 0.000 0.000 0.281 231 T C 0.029 174.616 174.700 -0.189 0.000 0.982 231 T CA -0.455 61.534 62.100 -0.185 0.000 0.978 231 T CB 0.396 69.159 68.868 -0.174 0.000 0.930 231 T HN 0.411 nan 8.240 nan 0.000 0.447 232 I N 3.012 123.428 120.570 -0.257 0.000 2.441 232 I HA 0.327 4.497 4.170 0.000 0.000 0.295 232 I C -0.423 175.405 176.117 -0.482 0.000 0.994 232 I CA -0.954 60.160 61.300 -0.310 0.000 1.144 232 I CB 1.417 39.196 38.000 -0.370 0.000 1.314 232 I HN 0.638 nan 8.210 nan 0.000 0.445 233 H N 5.444 124.320 119.070 -0.323 0.000 2.641 233 H HA 0.382 4.938 4.556 0.000 0.000 0.295 233 H C -1.190 173.988 175.328 -0.250 0.000 1.070 233 H CA -0.210 55.722 56.048 -0.193 0.000 1.257 233 H CB 0.336 30.040 29.762 -0.098 0.000 1.393 233 H HN 0.294 nan 8.280 nan 0.000 0.464 234 Y N 1.378 121.733 120.300 0.091 0.000 2.376 234 Y HA 0.296 4.847 4.550 0.000 0.000 0.325 234 Y C 0.483 176.381 175.900 -0.004 0.000 1.199 234 Y CA -0.574 57.527 58.100 0.002 0.000 1.206 234 Y CB 1.145 39.575 38.460 -0.051 0.000 1.229 234 Y HN 0.592 nan 8.280 nan 0.000 0.480 235 N N 1.193 119.939 118.700 0.076 0.000 2.296 235 N HA 0.308 5.048 4.740 0.000 0.000 0.294 235 N C -1.997 173.461 175.510 -0.088 0.000 1.033 235 N CA -0.756 52.333 53.050 0.065 0.000 0.839 235 N CB 1.387 39.922 38.487 0.080 0.000 1.395 235 N HN 0.453 nan 8.380 nan 0.000 0.479 236 Y N 2.225 122.607 120.300 0.136 0.000 2.369 236 Y HA 0.239 4.789 4.550 0.000 0.000 0.337 236 Y C 0.748 176.675 175.900 0.045 0.000 0.961 236 Y CA -0.815 57.341 58.100 0.094 0.000 1.186 236 Y CB 1.060 39.571 38.460 0.086 0.000 1.139 236 Y HN 0.458 nan 8.280 nan 0.000 0.494 237 M N 1.847 121.521 119.600 0.123 0.000 2.633 237 M HA 0.128 4.608 4.480 0.000 0.000 0.226 237 M C -0.456 175.790 176.300 -0.091 0.000 1.137 237 M CA 0.187 55.490 55.300 0.005 0.000 1.020 237 M CB -1.287 31.309 32.600 -0.007 0.000 1.675 237 M HN 0.507 nan 8.290 nan 0.000 0.500 238 C N -0.115 119.192 119.300 0.012 0.000 3.239 238 C HA 0.472 4.932 4.460 0.000 0.000 0.317 238 C C -0.015 175.024 174.990 0.082 0.000 1.310 238 C CA -1.370 57.661 59.018 0.021 0.000 1.371 238 C CB 2.265 30.079 27.740 0.124 0.000 1.714 238 C HN 0.368 nan 8.230 nan 0.000 0.473 239 N N 0.803 119.573 118.700 0.117 0.000 2.515 239 N HA 0.211 4.951 4.740 0.000 0.000 0.279 239 N C 0.866 176.424 175.510 0.081 0.000 1.164 239 N CA -0.064 53.043 53.050 0.095 0.000 0.982 239 N CB 1.462 40.016 38.487 0.112 0.000 1.170 239 N HN 0.648 nan 8.380 nan 0.000 0.474 240 S N 0.289 116.015 115.700 0.043 0.000 2.420 240 S HA -0.155 4.315 4.470 0.000 0.000 0.237 240 S C 1.789 176.417 174.600 0.047 0.000 1.023 240 S CA 1.499 59.718 58.200 0.032 0.000 0.991 240 S CB -0.136 63.060 63.200 -0.006 0.000 0.792 240 S HN 0.756 nan 8.310 nan 0.000 0.488 241 S N -0.288 115.444 115.700 0.053 0.000 2.528 241 S HA 0.081 4.551 4.470 0.000 0.000 0.219 241 S C 0.722 175.357 174.600 0.058 0.000 0.985 241 S CA -0.324 57.904 58.200 0.047 0.000 0.914 241 S CB -0.810 62.415 63.200 0.042 0.000 0.776 241 S HN 0.400 nan 8.310 nan 0.000 0.526 242 C N 3.803 123.160 119.300 0.095 0.000 2.271 242 C HA 0.154 4.614 4.460 0.000 0.000 0.397 242 C C 0.753 175.785 174.990 0.069 0.000 1.533 242 C CA -0.228 58.857 59.018 0.111 0.000 1.433 242 C CB -1.792 26.062 27.740 0.190 0.000 2.511 242 C HN 0.685 nan 8.230 nan 0.000 0.610 243 M N 4.160 123.784 119.600 0.040 0.000 2.238 243 M HA 0.437 4.917 4.480 0.000 0.000 0.350 243 M C 1.143 177.460 176.300 0.028 0.000 1.321 243 M CA 0.879 56.188 55.300 0.015 0.000 1.097 243 M CB -0.335 32.260 32.600 -0.008 0.000 1.713 243 M HN 1.006 nan 8.290 nan 0.000 0.455 244 G N 2.708 111.520 108.800 0.020 0.000 2.141 244 G HA2 -0.117 3.843 3.960 0.000 0.000 0.242 244 G HA3 -0.117 3.843 3.960 0.000 0.000 0.242 244 G C 0.183 175.116 174.900 0.054 0.000 0.982 244 G CA 0.282 45.400 45.100 0.029 0.000 0.662 244 G HN 1.341 nan 8.290 nan 0.000 0.527 245 G N -1.363 107.476 108.800 0.065 0.000 3.418 245 G HA2 0.538 4.498 3.960 0.000 0.000 0.179 245 G HA3 0.538 4.498 3.960 0.000 0.000 0.179 245 G C 1.194 176.171 174.900 0.129 0.000 1.212 245 G CA 0.392 45.555 45.100 0.104 0.000 0.935 245 G HN 0.212 nan 8.290 nan 0.000 0.716 246 M N 0.271 119.964 119.600 0.156 0.000 2.279 246 M HA 0.033 4.513 4.480 0.000 0.000 0.264 246 M C 1.060 177.394 176.300 0.058 0.000 1.062 246 M CA 1.096 56.528 55.300 0.220 0.000 1.099 246 M CB -0.250 32.461 32.600 0.185 0.000 1.394 246 M HN 0.502 nan 8.290 nan 0.000 0.426 247 N N 1.662 120.379 118.700 0.028 0.000 2.688 247 N HA -0.232 4.508 4.740 0.000 0.000 0.258 247 N C -0.267 175.213 175.510 -0.050 0.000 1.016 247 N CA 1.169 54.204 53.050 -0.024 0.000 0.747 247 N CB -0.592 37.854 38.487 -0.069 0.000 0.895 247 N HN 0.540 nan 8.380 nan 0.000 0.543 248 R N -3.036 117.456 120.500 -0.013 0.000 3.884 248 R HA -0.269 4.071 4.340 0.000 0.000 0.464 248 R C -0.249 176.032 176.300 -0.032 0.000 0.963 248 R CA 1.606 57.696 56.100 -0.017 0.000 1.408 248 R CB -1.268 29.019 30.300 -0.022 0.000 2.054 248 R HN 0.503 nan 8.270 nan 0.000 0.522 249 R N 2.651 123.109 120.500 -0.069 0.000 2.370 249 R HA 0.159 4.499 4.340 0.000 0.000 0.309 249 R C -1.997 174.349 176.300 0.076 0.000 1.059 249 R CA -1.293 54.757 56.100 -0.083 0.000 0.981 249 R CB 0.399 30.454 30.300 -0.409 0.000 0.972 249 R HN 0.031 nan 8.270 nan 0.000 0.437 250 P HA 0.048 nan 4.420 nan 0.000 0.271 250 P C -0.352 176.998 177.300 0.084 0.000 1.218 250 P CA 0.112 63.231 63.100 0.032 0.000 0.780 250 P CB 0.742 32.436 31.700 -0.010 0.000 0.901 251 I N -0.721 119.838 120.570 -0.019 0.000 3.170 251 I HA 0.637 4.807 4.170 0.000 0.000 0.312 251 I C -1.047 174.989 176.117 -0.134 0.000 1.085 251 I CA -1.698 59.555 61.300 -0.078 0.000 0.999 251 I CB 1.942 39.833 38.000 -0.181 0.000 1.233 251 I HN 0.102 nan 8.210 nan 0.000 0.467 252 L N 1.047 122.173 121.223 -0.162 0.000 2.381 252 L HA 0.519 4.859 4.340 0.000 0.000 0.268 252 L C -0.655 176.045 176.870 -0.284 0.000 0.997 252 L CA -0.583 54.132 54.840 -0.208 0.000 0.818 252 L CB 2.339 44.317 42.059 -0.135 0.000 1.310 252 L HN 0.648 nan 8.230 nan 0.000 0.416 253 T N 3.374 117.626 114.554 -0.504 0.000 2.767 253 T HA 0.564 4.914 4.350 0.000 0.000 0.284 253 T C -0.108 174.333 174.700 -0.432 0.000 0.973 253 T CA -0.205 61.582 62.100 -0.522 0.000 0.996 253 T CB 0.844 69.210 68.868 -0.837 0.000 0.927 253 T HN 0.252 nan 8.240 nan 0.000 0.456 254 I N 4.643 125.090 120.570 -0.205 0.000 2.312 254 I HA 0.354 4.524 4.170 0.000 0.000 0.290 254 I C -0.250 175.871 176.117 0.007 0.000 1.008 254 I CA -0.764 60.495 61.300 -0.068 0.000 1.226 254 I CB 0.975 38.961 38.000 -0.023 0.000 1.371 254 I HN 0.350 nan 8.210 nan 0.000 0.468 255 I N 5.740 126.384 120.570 0.123 0.000 2.321 255 I HA 0.296 4.466 4.170 0.000 0.000 0.291 255 I C 0.121 176.415 176.117 0.296 0.000 0.998 255 I CA -0.101 61.340 61.300 0.235 0.000 1.227 255 I CB 1.231 39.473 38.000 0.403 0.000 1.368 255 I HN 0.482 nan 8.210 nan 0.000 0.466 256 T N 6.973 121.636 114.554 0.183 0.000 2.797 256 T HA 0.465 4.815 4.350 0.000 0.000 0.279 256 T C -0.302 174.383 174.700 -0.025 0.000 0.991 256 T CA -0.498 61.674 62.100 0.121 0.000 0.979 256 T CB 1.952 70.871 68.868 0.085 0.000 0.943 256 T HN 0.184 nan 8.240 nan 0.000 0.444 257 L N 3.992 125.116 121.223 -0.164 0.000 2.264 257 L HA 0.452 4.792 4.340 0.000 0.000 0.289 257 L C 0.020 176.823 176.870 -0.112 0.000 1.044 257 L CA 0.128 54.782 54.840 -0.311 0.000 0.807 257 L CB 0.386 42.070 42.059 -0.624 0.000 1.192 257 L HN 0.662 nan 8.230 nan 0.000 0.425 258 E N 1.780 121.930 120.200 -0.084 0.000 2.336 258 E HA 0.401 4.751 4.350 0.000 0.000 0.267 258 E C -1.283 175.297 176.600 -0.034 0.000 0.906 258 E CA -0.964 55.420 56.400 -0.027 0.000 0.781 258 E CB 1.700 31.396 29.700 -0.008 0.000 1.261 258 E HN 0.585 nan 8.360 nan 0.000 0.436 259 D N -0.216 120.182 120.400 -0.004 0.000 2.451 259 D HA -0.015 4.625 4.640 0.000 0.000 0.259 259 D C 0.977 177.273 176.300 -0.006 0.000 1.201 259 D CA -0.494 53.504 54.000 -0.004 0.000 1.028 259 D CB 0.596 41.409 40.800 0.021 0.000 1.095 259 D HN 0.362 nan 8.370 nan 0.000 0.539 260 S N -1.001 114.696 115.700 -0.005 0.000 2.474 260 S HA -0.118 4.352 4.470 0.000 0.000 0.235 260 S C 1.246 175.845 174.600 -0.000 0.000 0.997 260 S CA 0.663 58.861 58.200 -0.004 0.000 0.949 260 S CB -0.594 62.604 63.200 -0.004 0.000 0.766 260 S HN 0.367 nan 8.310 nan 0.000 0.517 261 S N 0.302 116.004 115.700 0.003 0.000 2.577 261 S HA 0.502 4.972 4.470 0.000 0.000 0.219 261 S C 1.469 176.072 174.600 0.005 0.000 0.962 261 S CA 0.185 58.388 58.200 0.005 0.000 0.921 261 S CB 0.146 63.350 63.200 0.007 0.000 0.789 261 S HN 1.034 nan 8.310 nan 0.000 0.497 262 G N 2.223 111.026 108.800 0.005 0.000 2.195 262 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 262 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 262 G C -0.067 174.840 174.900 0.012 0.000 0.984 262 G CA -0.448 44.656 45.100 0.007 0.000 0.633 262 G HN 0.472 nan 8.290 nan 0.000 0.525 263 N N 0.538 119.247 118.700 0.016 0.000 2.492 263 N HA 0.295 5.035 4.740 0.000 0.000 0.262 263 N C 0.391 175.926 175.510 0.042 0.000 1.202 263 N CA -0.081 52.983 53.050 0.024 0.000 0.926 263 N CB 1.411 39.914 38.487 0.027 0.000 1.078 263 N HN 0.406 nan 8.380 nan 0.000 0.454 264 L N 2.777 124.031 121.223 0.052 0.000 2.456 264 L HA 0.072 4.412 4.340 0.000 0.000 0.272 264 L C 0.680 177.658 176.870 0.181 0.000 1.189 264 L CA 0.565 55.465 54.840 0.100 0.000 0.846 264 L CB 0.372 42.474 42.059 0.072 0.000 1.111 264 L HN 0.568 nan 8.230 nan 0.000 0.475 265 L N 3.747 125.089 121.223 0.198 0.000 2.806 265 L HA 0.515 4.855 4.340 0.000 0.000 0.242 265 L C 0.683 177.625 176.870 0.120 0.000 1.068 265 L CA 0.225 55.176 54.840 0.185 0.000 0.923 265 L CB 0.470 42.608 42.059 0.132 0.000 1.364 265 L HN 0.769 nan 8.230 nan 0.000 0.511 266 G N 0.309 109.196 108.800 0.144 0.000 2.703 266 G HA2 0.622 4.582 3.960 0.000 0.000 0.294 266 G HA3 0.622 4.582 3.960 0.000 0.000 0.294 266 G C -1.919 173.201 174.900 0.367 0.000 1.451 266 G CA -0.423 44.781 45.100 0.173 0.000 0.869 266 G HN -0.084 nan 8.290 nan 0.000 0.516 267 R N 0.695 121.511 120.500 0.527 0.000 2.566 267 R HA 0.559 4.899 4.340 0.000 0.000 0.271 267 R C -1.498 175.020 176.300 0.363 0.000 1.071 267 R CA -0.737 55.636 56.100 0.455 0.000 0.915 267 R CB 1.663 32.159 30.300 0.326 0.000 1.228 267 R HN 0.603 nan 8.270 nan 0.000 0.449 268 N N 0.259 119.142 118.700 0.304 0.000 2.934 268 N HA 0.458 5.198 4.740 0.000 0.000 0.253 268 N C -1.829 173.794 175.510 0.189 0.000 1.466 268 N CA -0.526 52.618 53.050 0.156 0.000 0.858 268 N CB 2.366 40.825 38.487 -0.047 0.000 1.459 268 N HN 0.708 nan 8.380 nan 0.000 0.532 269 S N -0.573 115.248 115.700 0.202 0.000 2.567 269 S HA 0.795 5.265 4.470 0.000 0.000 0.270 269 S C -1.617 173.163 174.600 0.301 0.000 1.152 269 S CA -0.932 57.367 58.200 0.165 0.000 0.835 269 S CB 1.311 64.528 63.200 0.030 0.000 1.115 269 S HN 0.473 nan 8.310 nan 0.000 0.459 270 F N -0.952 119.066 119.950 0.112 0.000 2.613 270 F HA 0.822 5.349 4.527 0.000 0.000 0.310 270 F C -0.444 175.345 175.800 -0.017 0.000 1.085 270 F CA -1.028 57.011 58.000 0.064 0.000 0.945 270 F CB 1.029 40.091 39.000 0.103 0.000 1.298 270 F HN 0.846 nan 8.300 nan 0.000 0.455 271 E N 1.059 121.297 120.200 0.063 0.000 2.345 271 E HA 0.682 5.032 4.350 0.000 0.000 0.259 271 E C -1.524 175.019 176.600 -0.094 0.000 1.117 271 E CA -0.695 55.652 56.400 -0.088 0.000 0.913 271 E CB 1.542 31.173 29.700 -0.116 0.000 1.057 271 E HN 0.622 nan 8.360 nan 0.000 0.432 272 V N 2.748 122.527 119.914 -0.225 0.000 2.851 272 V HA 0.410 4.530 4.120 0.000 0.000 0.307 272 V C -0.815 175.054 176.094 -0.374 0.000 1.129 272 V CA -0.866 61.249 62.300 -0.308 0.000 0.932 272 V CB 1.852 33.433 31.823 -0.403 0.000 1.024 272 V HN 0.713 nan 8.190 nan 0.000 0.426 273 R N 2.996 123.222 120.500 -0.457 0.000 2.451 273 R HA 0.748 5.088 4.340 0.000 0.000 0.307 273 R C -1.917 174.260 176.300 -0.206 0.000 0.965 273 R CA -0.394 55.504 56.100 -0.337 0.000 0.865 273 R CB 1.982 32.029 30.300 -0.422 0.000 1.174 273 R HN 0.534 nan 8.270 nan 0.000 0.455 274 V N 5.376 125.211 119.914 -0.132 0.000 2.383 274 V HA 0.416 4.536 4.120 0.000 0.000 0.275 274 V C 0.281 176.387 176.094 0.019 0.000 1.036 274 V CA -0.365 61.905 62.300 -0.050 0.000 0.889 274 V CB 0.506 32.314 31.823 -0.024 0.000 0.985 274 V HN 1.011 nan 8.190 nan 0.000 0.459 275 C N 2.607 121.943 119.300 0.061 0.000 3.332 275 C HA 0.871 5.331 4.460 0.000 0.000 0.329 275 C C 1.380 176.421 174.990 0.085 0.000 1.434 275 C CA -0.186 58.880 59.018 0.080 0.000 1.314 275 C CB 1.258 29.061 27.740 0.105 0.000 1.664 275 C HN 0.876 nan 8.230 nan 0.000 0.457 276 A N -0.568 122.298 122.820 0.077 0.000 1.873 276 A HA 0.110 4.430 4.320 0.000 0.000 0.215 276 A C 1.027 178.649 177.584 0.064 0.000 1.186 276 A CA 1.801 53.879 52.037 0.068 0.000 0.616 276 A CB -0.766 18.269 19.000 0.058 0.000 0.823 276 A HN 1.081 nan 8.150 nan 0.000 0.442 277 C N -0.068 119.269 119.300 0.062 0.000 2.439 277 C HA 0.416 4.876 4.460 0.000 0.000 0.298 277 C C -1.498 173.523 174.990 0.051 0.000 1.094 277 C CA -0.943 58.103 59.018 0.046 0.000 1.609 277 C CB 0.263 28.019 27.740 0.027 0.000 1.723 277 C HN 0.391 nan 8.230 nan 0.000 0.423 278 P HA -0.145 nan 4.420 nan 0.000 0.214 278 P C 1.756 179.013 177.300 -0.071 0.000 1.169 278 P CA 2.033 65.192 63.100 0.099 0.000 0.908 278 P CB 0.158 31.929 31.700 0.118 0.000 0.791 279 G N -0.677 108.080 108.800 -0.072 0.000 2.422 279 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 279 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 279 G C 1.734 176.537 174.900 -0.162 0.000 1.146 279 G CA 0.731 45.749 45.100 -0.136 0.000 0.769 279 G HN 0.201 nan 8.290 nan 0.000 0.547 280 R N 0.343 120.785 120.500 -0.096 0.000 2.070 280 R HA -0.091 4.249 4.340 0.000 0.000 0.233 280 R C 2.116 178.341 176.300 -0.125 0.000 1.137 280 R CA 1.864 57.914 56.100 -0.083 0.000 0.945 280 R CB -0.313 29.967 30.300 -0.034 0.000 0.845 280 R HN 0.189 nan 8.270 nan 0.000 0.430 281 D N -0.102 120.231 120.400 -0.112 0.000 2.123 281 D HA -0.194 4.446 4.640 0.000 0.000 0.196 281 D C 1.894 177.951 176.300 -0.406 0.000 0.992 281 D CA 1.132 55.076 54.000 -0.094 0.000 0.833 281 D CB -0.300 40.591 40.800 0.151 0.000 0.954 281 D HN 0.266 nan 8.370 nan 0.000 0.455 282 R N 0.812 120.732 120.500 -0.965 0.000 2.094 282 R HA -0.134 4.206 4.340 0.000 0.000 0.239 282 R C 2.223 178.203 176.300 -0.533 0.000 1.137 282 R CA 1.380 56.666 56.100 -1.358 0.000 0.943 282 R CB 0.024 29.645 30.300 -1.131 0.000 0.850 282 R HN 0.115 nan 8.270 nan 0.000 0.433 283 R N -0.582 119.718 120.500 -0.334 0.000 2.091 283 R HA -0.095 4.245 4.340 0.000 0.000 0.238 283 R C 2.342 178.565 176.300 -0.128 0.000 1.136 283 R CA 2.097 58.087 56.100 -0.183 0.000 0.959 283 R CB -0.510 29.713 30.300 -0.128 0.000 0.856 283 R HN 0.349 nan 8.270 nan 0.000 0.437 284 T N 0.864 115.349 114.554 -0.115 0.000 2.684 284 T HA -0.162 4.188 4.350 0.000 0.000 0.267 284 T C 1.576 176.257 174.700 -0.031 0.000 1.036 284 T CA 1.435 63.503 62.100 -0.054 0.000 1.148 284 T CB -0.139 68.713 68.868 -0.028 0.000 0.863 284 T HN 0.387 nan 8.240 nan 0.000 0.436 285 E N 0.532 120.718 120.200 -0.023 0.000 2.208 285 E HA -0.073 4.278 4.350 0.000 0.000 0.193 285 E C 2.275 178.879 176.600 0.008 0.000 0.988 285 E CA 0.643 57.066 56.400 0.038 0.000 0.828 285 E CB 0.023 29.829 29.700 0.177 0.000 0.763 285 E HN 0.596 nan 8.360 nan 0.000 0.478 286 E N 0.466 120.640 120.200 -0.043 0.000 2.158 286 E HA -0.131 4.219 4.350 0.000 0.000 0.191 286 E C 1.699 178.280 176.600 -0.032 0.000 0.982 286 E CA 0.567 56.941 56.400 -0.043 0.000 0.823 286 E CB 0.192 29.845 29.700 -0.078 0.000 0.766 286 E HN 0.201 nan 8.360 nan 0.000 0.468 287 E N 0.942 121.122 120.200 -0.034 0.000 2.152 287 E HA -0.083 4.267 4.350 0.000 0.000 0.192 287 E C 1.311 177.903 176.600 -0.013 0.000 0.983 287 E CA 0.451 56.837 56.400 -0.024 0.000 0.818 287 E CB -0.304 29.381 29.700 -0.026 0.000 0.758 287 E HN 0.233 nan 8.360 nan 0.000 0.467 288 N N 1.001 119.696 118.700 -0.008 0.000 2.609 288 N HA -0.028 4.712 4.740 0.000 0.000 0.190 288 N C 0.928 176.438 175.510 -0.000 0.000 1.157 288 N CA 0.338 53.388 53.050 -0.001 0.000 0.918 288 N CB 0.105 38.596 38.487 0.007 0.000 0.978 288 N HN 0.208 nan 8.380 nan 0.000 0.448 289 L N 0.000 121.221 121.223 -0.004 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502