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 3kv0_1_A DATA FIRST_RESID 14 DATA SEQUENCE TFLETFXXSF VDVPIDAEXG NAISTAEFLE AAESLTTMFD VLGSIAFSPV DATA SEQUENCE XTDMLGNVEX IRXRMLAAPL ESQNIQDLVR NELXTXSHTA TEGLLWLVRG DATA SEQUENCE LEFTCIALSX NIGSTEELAD SFRGSYRVTL XPHHSFLVXP IFSAAMSACP DATA SEQUENCE YRXDFYAXLG DDEQXVQEEL REYLVALDXI VNILXRFLES XEAXW 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.653 174.700 -0.079 0.000 1.109 14 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 14 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 15 F N 1.266 121.096 119.950 -0.201 0.000 2.120 15 F HA 0.054 4.580 4.527 -0.002 0.000 0.300 15 F C 1.943 177.484 175.800 -0.433 0.000 1.095 15 F CA 1.485 59.343 58.000 -0.237 0.000 1.249 15 F CB -0.357 38.509 39.000 -0.223 0.000 0.995 15 F HN 0.573 nan 8.300 nan 0.000 0.480 16 L N -0.210 120.657 121.223 -0.593 0.000 2.201 16 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 16 L C 2.097 178.476 176.870 -0.818 0.000 1.105 16 L CA 1.514 55.692 54.840 -1.103 0.000 0.775 16 L CB -0.841 40.769 42.059 -0.748 0.000 0.913 16 L HN 0.230 nan 8.230 nan 0.000 0.440 17 E N -0.430 119.510 120.200 -0.433 0.000 2.347 17 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 17 E C 1.931 178.403 176.600 -0.214 0.000 1.008 17 E CA 1.381 57.631 56.400 -0.249 0.000 0.852 17 E CB 0.004 29.614 29.700 -0.150 0.000 0.783 17 E HN 0.551 nan 8.360 nan 0.000 0.505 18 T N -0.892 113.477 114.554 -0.308 0.000 3.035 18 T HA -0.069 4.280 4.350 -0.002 0.000 0.268 18 T C 0.778 175.449 174.700 -0.049 0.000 1.109 18 T CA 0.077 62.057 62.100 -0.199 0.000 1.119 18 T CB -0.212 68.488 68.868 -0.280 0.000 0.900 18 T HN -0.155 nan 8.240 nan 0.000 0.503 23 F N 2.082 122.036 119.950 0.007 0.000 2.333 23 F HA -0.008 4.518 4.527 -0.002 0.000 0.300 23 F C 2.388 178.156 175.800 -0.054 0.000 1.083 23 F CA 1.240 59.168 58.000 -0.121 0.000 1.395 23 F CB -0.210 38.586 39.000 -0.341 0.000 1.056 23 F HN 0.466 nan 8.300 nan 0.000 0.529 24 V N -0.369 119.627 119.914 0.137 0.000 2.469 24 V HA -0.278 3.841 4.120 -0.002 0.000 0.251 24 V C 1.258 177.400 176.094 0.081 0.000 1.064 24 V CA 1.955 64.320 62.300 0.108 0.000 1.066 24 V CB -0.422 31.475 31.823 0.124 0.000 0.667 24 V HN 0.269 nan 8.190 nan 0.000 0.461 25 D N -0.779 119.661 120.400 0.067 0.000 2.402 25 D HA 0.165 4.804 4.640 -0.002 0.000 0.216 25 D C 0.242 176.561 176.300 0.032 0.000 1.128 25 D CA 0.154 54.179 54.000 0.041 0.000 0.833 25 D CB 0.764 41.582 40.800 0.031 0.000 0.971 25 D HN 0.253 nan 8.370 nan 0.000 0.503 26 V N 3.089 123.035 119.914 0.053 0.000 2.455 26 V HA 0.153 4.272 4.120 -0.002 0.000 0.273 26 V C -1.989 174.148 176.094 0.071 0.000 1.045 26 V CA -1.247 61.096 62.300 0.072 0.000 0.976 26 V CB 0.952 32.866 31.823 0.152 0.000 0.993 26 V HN -0.098 nan 8.190 nan 0.000 0.475 27 P HA 0.334 nan 4.420 nan 0.000 0.271 27 P C -0.610 176.704 177.300 0.023 0.000 1.216 27 P CA 0.047 63.165 63.100 0.030 0.000 0.771 27 P CB 0.511 32.221 31.700 0.017 0.000 0.864 28 I N 2.393 122.972 120.570 0.014 0.000 2.418 28 I HA 0.218 4.387 4.170 -0.002 0.000 0.287 28 I C -0.096 176.016 176.117 -0.010 0.000 1.008 28 I CA -0.618 60.681 61.300 -0.002 0.000 1.104 28 I CB 1.827 39.831 38.000 0.007 0.000 1.264 28 I HN 0.186 nan 8.210 nan 0.000 0.438 29 D N 5.610 125.996 120.400 -0.023 0.000 2.456 29 D HA 0.342 4.981 4.640 -0.002 0.000 0.219 29 D C 0.936 177.222 176.300 -0.022 0.000 1.126 29 D CA -0.203 53.784 54.000 -0.021 0.000 0.890 29 D CB 1.657 42.442 40.800 -0.026 0.000 1.025 29 D HN 0.652 nan 8.370 nan 0.000 0.511 30 A N 4.217 127.029 122.820 -0.013 0.000 2.070 30 A HA -0.113 4.205 4.320 -0.002 0.000 0.220 30 A C 1.113 178.691 177.584 -0.010 0.000 1.159 30 A CA 0.951 52.982 52.037 -0.011 0.000 0.656 30 A CB -0.157 18.840 19.000 -0.005 0.000 0.800 30 A HN 0.596 nan 8.150 nan 0.000 0.453 34 N N -0.468 118.207 118.700 -0.042 0.000 2.740 34 N HA -0.192 4.547 4.740 -0.002 0.000 0.248 34 N C 0.866 176.322 175.510 -0.090 0.000 1.062 34 N CA 0.048 53.068 53.050 -0.050 0.000 0.704 34 N CB -0.452 38.014 38.487 -0.035 0.000 0.968 34 N HN 1.098 nan 8.380 nan 0.000 0.547 35 A N 0.626 123.388 122.820 -0.096 0.000 2.561 35 A HA 0.195 4.514 4.320 -0.002 0.000 0.251 35 A C 0.563 178.078 177.584 -0.116 0.000 1.062 35 A CA 0.495 52.455 52.037 -0.129 0.000 0.761 35 A CB 0.069 19.012 19.000 -0.095 0.000 0.986 35 A HN 0.410 nan 8.150 nan 0.000 0.510 36 I N 2.699 123.168 120.570 -0.168 0.000 2.315 36 I HA 0.125 4.294 4.170 -0.002 0.000 0.291 36 I C 0.900 176.950 176.117 -0.111 0.000 1.006 36 I CA -0.046 61.170 61.300 -0.139 0.000 1.265 36 I CB 1.631 39.492 38.000 -0.231 0.000 1.387 36 I HN 0.639 nan 8.210 nan 0.000 0.475 37 S N 3.810 119.491 115.700 -0.033 0.000 2.516 37 S HA 0.054 4.523 4.470 -0.002 0.000 0.282 37 S C 1.316 175.941 174.600 0.041 0.000 1.286 37 S CA -0.266 57.931 58.200 -0.004 0.000 1.066 37 S CB 0.632 63.840 63.200 0.014 0.000 0.884 37 S HN 0.717 nan 8.310 nan 0.000 0.491 38 T N 5.311 119.883 114.554 0.029 0.000 2.701 38 T HA -0.073 4.276 4.350 -0.002 0.000 0.263 38 T C 2.115 176.899 174.700 0.140 0.000 1.040 38 T CA 1.428 63.577 62.100 0.082 0.000 1.147 38 T CB -0.509 68.385 68.868 0.042 0.000 0.865 38 T HN 0.761 nan 8.240 nan 0.000 0.426 39 A N 1.581 124.446 122.820 0.076 0.000 1.877 39 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 39 A C 2.212 179.822 177.584 0.043 0.000 1.186 39 A CA 1.784 53.853 52.037 0.053 0.000 0.620 39 A CB -0.595 18.420 19.000 0.025 0.000 0.822 39 A HN 0.466 nan 8.150 nan 0.000 0.443 40 E N -1.081 119.147 120.200 0.046 0.000 2.106 40 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 40 E C 1.627 178.224 176.600 -0.004 0.000 0.984 40 E CA 1.214 57.619 56.400 0.008 0.000 0.806 40 E CB -0.381 29.330 29.700 0.019 0.000 0.750 40 E HN 0.675 nan 8.360 nan 0.000 0.458 41 F N 0.927 120.840 119.950 -0.060 0.000 2.102 41 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 41 F C 1.671 177.441 175.800 -0.051 0.000 1.105 41 F CA 1.364 59.342 58.000 -0.037 0.000 1.239 41 F CB -0.135 38.893 39.000 0.047 0.000 0.991 41 F HN -0.051 nan 8.300 nan 0.000 0.474 42 L N -0.081 121.138 121.223 -0.006 0.000 2.056 42 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 42 L C 2.485 179.241 176.870 -0.190 0.000 1.078 42 L CA 1.644 56.416 54.840 -0.113 0.000 0.749 42 L CB -0.819 41.268 42.059 0.047 0.000 0.901 42 L HN 0.192 nan 8.230 nan 0.000 0.433 43 E N 0.091 120.197 120.200 -0.157 0.000 2.110 43 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 43 E C 2.269 178.687 176.600 -0.304 0.000 0.988 43 E CA 1.104 57.397 56.400 -0.178 0.000 0.804 43 E CB -0.019 29.606 29.700 -0.125 0.000 0.745 43 E HN 0.485 nan 8.360 nan 0.000 0.458 44 A N 1.127 123.668 122.820 -0.465 0.000 1.898 44 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 44 A C 2.337 179.473 177.584 -0.747 0.000 1.181 44 A CA 1.633 53.180 52.037 -0.816 0.000 0.620 44 A CB -0.574 17.540 19.000 -1.477 0.000 0.819 44 A HN 0.331 nan 8.150 nan 0.000 0.442 45 A N -0.253 122.236 122.820 -0.552 0.000 1.877 45 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 45 A C 1.984 179.499 177.584 -0.114 0.000 1.186 45 A CA 2.027 53.962 52.037 -0.171 0.000 0.620 45 A CB -0.563 18.283 19.000 -0.256 0.000 0.822 45 A HN 0.612 nan 8.150 nan 0.000 0.443 46 E N -0.024 120.079 120.200 -0.162 0.000 2.077 46 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 46 E C 2.153 178.641 176.600 -0.187 0.000 0.989 46 E CA 1.521 57.854 56.400 -0.112 0.000 0.800 46 E CB -0.150 29.490 29.700 -0.100 0.000 0.746 46 E HN 0.528 nan 8.360 nan 0.000 0.452 47 S N 0.177 115.674 115.700 -0.337 0.000 2.382 47 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 47 S C 1.691 175.815 174.600 -0.793 0.000 1.027 47 S CA 0.910 58.740 58.200 -0.617 0.000 0.991 47 S CB -0.317 62.396 63.200 -0.811 0.000 0.823 47 S HN 0.292 nan 8.310 nan 0.000 0.469 48 L N 2.563 123.513 121.223 -0.455 0.000 2.083 48 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 48 L C 2.500 179.251 176.870 -0.198 0.000 1.083 48 L CA 2.296 57.017 54.840 -0.198 0.000 0.752 48 L CB -1.678 40.493 42.059 0.186 0.000 0.899 48 L HN 0.489 nan 8.230 nan 0.000 0.433 49 T N -3.973 110.537 114.554 -0.073 0.000 2.897 49 T HA -0.195 4.154 4.350 -0.002 0.000 0.271 49 T C 1.747 176.501 174.700 0.089 0.000 1.084 49 T CA 1.570 63.739 62.100 0.115 0.000 1.123 49 T CB -1.315 67.721 68.868 0.280 0.000 0.865 49 T HN 0.597 nan 8.240 nan 0.000 0.496 50 T N -0.681 113.887 114.554 0.023 0.000 3.007 50 T HA 0.030 4.379 4.350 -0.002 0.000 0.270 50 T C 1.785 176.656 174.700 0.286 0.000 1.107 50 T CA 1.008 63.221 62.100 0.188 0.000 1.118 50 T CB -0.556 68.445 68.868 0.221 0.000 0.889 50 T HN 0.401 nan 8.240 nan 0.000 0.506 51 M N 0.510 120.193 119.600 0.139 0.000 2.319 51 M HA 0.204 4.683 4.480 -0.002 0.000 0.265 51 M C 1.185 177.387 176.300 -0.164 0.000 1.068 51 M CA 1.197 56.531 55.300 0.058 0.000 1.118 51 M CB -0.714 31.910 32.600 0.040 0.000 1.395 51 M HN 0.193 nan 8.290 nan 0.000 0.435 52 F N 0.802 120.752 119.950 0.001 0.000 2.216 52 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 52 F C 2.036 177.807 175.800 -0.049 0.000 1.085 52 F CA 1.267 59.197 58.000 -0.117 0.000 1.326 52 F CB -1.195 37.802 39.000 -0.005 0.000 1.027 52 F HN 0.237 nan 8.300 nan 0.000 0.497 53 D N -0.059 120.439 120.400 0.162 0.000 2.144 53 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 53 D C 2.558 178.862 176.300 0.007 0.000 0.978 53 D CA 1.092 55.150 54.000 0.098 0.000 0.833 53 D CB -0.490 40.377 40.800 0.110 0.000 0.961 53 D HN 0.129 nan 8.370 nan 0.000 0.470 54 V N 1.148 121.009 119.914 -0.088 0.000 2.343 54 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 54 V C 2.656 178.742 176.094 -0.012 0.000 1.051 54 V CA 1.099 63.295 62.300 -0.172 0.000 1.036 54 V CB -0.432 31.144 31.823 -0.412 0.000 0.654 54 V HN 0.164 nan 8.190 nan 0.000 0.451 55 L N -0.088 121.117 121.223 -0.031 0.000 2.093 55 L HA 0.158 4.497 4.340 -0.002 0.000 0.208 55 L C 1.176 178.052 176.870 0.009 0.000 1.085 55 L CA 1.432 56.188 54.840 -0.139 0.000 0.755 55 L CB -0.258 41.454 42.059 -0.577 0.000 0.904 55 L HN 0.556 nan 8.230 nan 0.000 0.435 56 G N -1.794 107.068 108.800 0.103 0.000 2.864 56 G HA2 0.005 3.964 3.960 -0.002 0.000 0.223 56 G HA3 0.005 3.964 3.960 -0.002 0.000 0.223 56 G C 0.161 175.163 174.900 0.170 0.000 3.561 56 G CA -0.044 45.152 45.100 0.160 0.000 0.548 56 G HN -0.153 nan 8.290 nan 0.000 0.377 57 S N 0.849 116.605 115.700 0.093 0.000 2.369 57 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 57 S C 2.490 177.119 174.600 0.048 0.000 1.043 57 S CA 2.120 60.368 58.200 0.080 0.000 1.074 57 S CB -0.128 63.101 63.200 0.048 0.000 0.962 57 S HN 0.533 nan 8.310 nan 0.000 0.433 58 I N 1.580 122.155 120.570 0.008 0.000 2.163 58 I HA -0.038 4.131 4.170 -0.002 0.000 0.240 58 I C 2.571 178.635 176.117 -0.089 0.000 1.081 58 I CA 1.278 62.556 61.300 -0.037 0.000 1.353 58 I CB -1.057 36.916 38.000 -0.046 0.000 1.054 58 I HN 0.299 nan 8.210 nan 0.000 0.407 59 A N -0.165 122.591 122.820 -0.106 0.000 1.883 59 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 59 A C 2.011 179.327 177.584 -0.447 0.000 1.186 59 A CA 1.703 53.576 52.037 -0.273 0.000 0.624 59 A CB -1.108 17.718 19.000 -0.289 0.000 0.822 59 A HN 0.380 nan 8.150 nan 0.000 0.444 60 F N 0.824 120.651 119.950 -0.206 0.000 2.773 60 F HA 0.033 4.559 4.527 -0.002 0.000 0.304 60 F C 2.448 178.063 175.800 -0.308 0.000 1.129 60 F CA 0.612 58.437 58.000 -0.292 0.000 1.378 60 F CB -0.035 38.853 39.000 -0.187 0.000 1.095 60 F HN 0.332 nan 8.300 nan 0.000 0.565 61 S N 0.245 115.891 115.700 -0.089 0.000 2.400 61 S HA -0.131 4.338 4.470 -0.002 0.000 0.232 61 S C -0.505 173.997 174.600 -0.163 0.000 1.025 61 S CA 0.882 59.029 58.200 -0.089 0.000 0.993 61 S CB -1.619 61.546 63.200 -0.058 0.000 0.808 61 S HN 0.196 nan 8.310 nan 0.000 0.478 62 P HA 0.105 nan 4.420 nan 0.000 0.217 62 P C 0.789 177.909 177.300 -0.300 0.000 1.150 62 P CA 0.519 63.447 63.100 -0.286 0.000 0.832 62 P CB -0.302 31.151 31.700 -0.412 0.000 0.787 66 D N 1.625 122.043 120.400 0.031 0.000 2.092 66 D HA -0.012 4.627 4.640 -0.002 0.000 0.193 66 D C 2.012 178.387 176.300 0.124 0.000 0.994 66 D CA 1.589 55.634 54.000 0.076 0.000 0.828 66 D CB -0.139 40.752 40.800 0.152 0.000 0.963 66 D HN 0.414 nan 8.370 nan 0.000 0.450 67 M N -0.494 119.205 119.600 0.165 0.000 2.132 67 M HA -0.095 4.384 4.480 -0.002 0.000 0.263 67 M C 2.385 178.779 176.300 0.157 0.000 1.065 67 M CA 0.891 56.319 55.300 0.213 0.000 1.122 67 M CB -0.211 32.571 32.600 0.303 0.000 1.365 67 M HN 0.083 nan 8.290 nan 0.000 0.411 68 L N -0.438 120.859 121.223 0.125 0.000 2.083 68 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 68 L C 2.671 179.582 176.870 0.068 0.000 1.083 68 L CA 1.251 56.143 54.840 0.086 0.000 0.752 68 L CB -1.270 40.831 42.059 0.070 0.000 0.899 68 L HN 0.416 nan 8.230 nan 0.000 0.433 69 G N -0.171 108.667 108.800 0.062 0.000 2.422 69 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 69 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 69 G C 1.426 176.364 174.900 0.063 0.000 1.146 69 G CA 0.620 45.747 45.100 0.046 0.000 0.769 69 G HN 0.317 nan 8.290 nan 0.000 0.547 70 N N 0.356 119.115 118.700 0.099 0.000 2.216 70 N HA -0.074 4.665 4.740 -0.002 0.000 0.183 70 N C 2.381 177.970 175.510 0.132 0.000 1.017 70 N CA 0.918 54.048 53.050 0.134 0.000 0.861 70 N CB -0.430 38.179 38.487 0.203 0.000 0.986 70 N HN 0.164 nan 8.380 nan 0.000 0.428 71 V N 1.326 121.312 119.914 0.120 0.000 2.324 71 V HA -0.204 3.914 4.120 -0.002 0.000 0.250 71 V C 1.426 177.566 176.094 0.078 0.000 1.060 71 V CA 1.341 63.700 62.300 0.097 0.000 1.042 71 V CB -0.445 31.413 31.823 0.058 0.000 0.650 71 V HN 0.345 nan 8.190 nan 0.000 0.450 78 M N 0.894 120.506 119.600 0.021 0.000 2.073 78 M HA -0.148 4.331 4.480 -0.002 0.000 0.258 78 M C 1.300 177.608 176.300 0.014 0.000 1.070 78 M CA 2.109 57.422 55.300 0.021 0.000 1.103 78 M CB -0.207 32.412 32.600 0.031 0.000 1.321 78 M HN 0.325 nan 8.290 nan 0.000 0.405 79 L N -0.200 121.031 121.223 0.013 0.000 2.046 79 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 79 L C 2.664 179.537 176.870 0.006 0.000 1.077 79 L CA 1.247 56.092 54.840 0.009 0.000 0.747 79 L CB -0.913 41.150 42.059 0.008 0.000 0.896 79 L HN 0.420 nan 8.230 nan 0.000 0.432 80 A N -0.441 122.382 122.820 0.005 0.000 2.014 80 A HA 0.212 4.531 4.320 -0.002 0.000 0.218 80 A C 1.452 179.038 177.584 0.003 0.000 1.163 80 A CA 1.254 53.292 52.037 0.002 0.000 0.652 80 A CB -0.222 18.777 19.000 -0.001 0.000 0.808 80 A HN 0.351 nan 8.150 nan 0.000 0.449 81 A N -0.772 122.051 122.820 0.005 0.000 3.410 81 A HA 0.567 4.886 4.320 -0.002 0.000 0.276 81 A C -1.775 175.813 177.584 0.006 0.000 0.995 81 A CA -0.677 51.363 52.037 0.006 0.000 0.934 81 A CB 0.410 19.413 19.000 0.006 0.000 1.191 81 A HN 0.154 nan 8.150 nan 0.000 0.511 82 P HA -0.132 nan 4.420 nan 0.000 0.217 82 P C 1.497 178.800 177.300 0.003 0.000 1.150 82 P CA 0.875 63.979 63.100 0.006 0.000 0.832 82 P CB 0.107 31.810 31.700 0.005 0.000 0.787 83 L N -0.189 121.036 121.223 0.003 0.000 2.141 83 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 83 L C 2.163 179.033 176.870 0.001 0.000 1.094 83 L CA 1.321 56.161 54.840 0.001 0.000 0.763 83 L CB -0.890 41.170 42.059 0.002 0.000 0.908 83 L HN 0.001 nan 8.230 nan 0.000 0.437 84 E N -0.689 119.513 120.200 0.003 0.000 2.502 84 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 84 E C 0.753 177.353 176.600 0.001 0.000 1.062 84 E CA 0.181 56.584 56.400 0.004 0.000 0.867 84 E CB 0.285 29.990 29.700 0.008 0.000 0.888 84 E HN 0.260 nan 8.360 nan 0.000 0.510 85 S N 0.377 116.076 115.700 -0.001 0.000 2.941 85 S HA 0.127 4.596 4.470 -0.002 0.000 0.251 85 S C 0.933 175.528 174.600 -0.008 0.000 1.029 85 S CA -0.350 57.849 58.200 -0.002 0.000 1.062 85 S CB 0.564 63.769 63.200 0.008 0.000 0.977 85 S HN 0.146 nan 8.310 nan 0.000 0.552 86 Q N 1.754 121.546 119.800 -0.014 0.000 2.230 86 Q HA -0.008 4.331 4.340 -0.002 0.000 0.202 86 Q C 0.322 176.305 176.000 -0.028 0.000 0.963 86 Q CA 0.893 56.687 55.803 -0.014 0.000 0.866 86 Q CB 0.106 28.835 28.738 -0.014 0.000 0.931 86 Q HN 0.767 nan 8.270 nan 0.000 0.452 87 N N -2.330 116.338 118.700 -0.054 0.000 2.312 87 N HA 0.187 4.926 4.740 -0.002 0.000 0.296 87 N C 0.419 175.847 175.510 -0.136 0.000 1.193 87 N CA -0.567 52.426 53.050 -0.095 0.000 0.773 87 N CB 0.804 39.224 38.487 -0.113 0.000 1.435 87 N HN -0.286 nan 8.380 nan 0.000 0.484 88 I N 0.283 120.727 120.570 -0.210 0.000 2.179 88 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 88 I C 1.853 177.793 176.117 -0.296 0.000 1.088 88 I CA 1.561 62.714 61.300 -0.245 0.000 1.357 88 I CB -1.148 36.607 38.000 -0.408 0.000 1.051 88 I HN 0.674 nan 8.210 nan 0.000 0.409 89 Q N 0.689 120.186 119.800 -0.505 0.000 2.050 89 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 89 Q C 1.940 177.781 176.000 -0.265 0.000 0.980 89 Q CA 1.654 56.978 55.803 -0.799 0.000 0.840 89 Q CB -0.219 27.967 28.738 -0.920 0.000 0.898 89 Q HN 0.430 nan 8.270 nan 0.000 0.424 90 D N 0.067 120.371 120.400 -0.160 0.000 2.144 90 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 90 D C 1.800 178.095 176.300 -0.008 0.000 0.978 90 D CA 0.542 54.513 54.000 -0.048 0.000 0.833 90 D CB -0.185 40.588 40.800 -0.044 0.000 0.961 90 D HN 0.191 nan 8.370 nan 0.000 0.470 91 L N 0.501 121.709 121.223 -0.026 0.000 2.043 91 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 91 L C 2.204 179.104 176.870 0.050 0.000 1.075 91 L CA 1.124 55.968 54.840 0.008 0.000 0.752 91 L CB -0.049 42.010 42.059 -0.001 0.000 0.891 91 L HN -0.107 nan 8.230 nan 0.000 0.432 92 V N -0.111 119.859 119.914 0.093 0.000 2.323 92 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 92 V C 2.622 178.820 176.094 0.173 0.000 1.041 92 V CA 1.905 64.315 62.300 0.183 0.000 1.025 92 V CB -0.616 31.440 31.823 0.388 0.000 0.656 92 V HN 0.446 nan 8.190 nan 0.000 0.451 93 R N 0.546 121.158 120.500 0.186 0.000 2.096 93 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 93 R C 2.102 178.456 176.300 0.091 0.000 1.139 93 R CA 1.901 58.088 56.100 0.144 0.000 0.952 93 R CB -0.396 29.979 30.300 0.126 0.000 0.854 93 R HN 0.532 nan 8.270 nan 0.000 0.436 94 N N 0.181 118.922 118.700 0.067 0.000 2.376 94 N HA -0.123 4.615 4.740 -0.002 0.000 0.177 94 N C 1.506 177.041 175.510 0.042 0.000 1.024 94 N CA 0.701 53.779 53.050 0.046 0.000 0.893 94 N CB 0.013 38.519 38.487 0.031 0.000 0.980 94 N HN 0.399 nan 8.380 nan 0.000 0.439 95 E N 0.112 120.340 120.200 0.047 0.000 2.107 95 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 95 E C 0.273 176.900 176.600 0.044 0.000 0.982 95 E CA 0.313 56.733 56.400 0.033 0.000 0.809 95 E CB 0.185 29.898 29.700 0.022 0.000 0.756 95 E HN -0.016 nan 8.360 nan 0.000 0.459 101 H N 2.252 121.170 119.070 -0.254 0.000 2.767 101 H HA 0.301 4.856 4.556 -0.002 0.000 0.260 101 H C 0.840 175.887 175.328 -0.469 0.000 1.172 101 H CA 0.259 56.026 56.048 -0.467 0.000 1.048 101 H CB -0.558 28.610 29.762 -0.990 0.000 1.697 101 H HN 0.489 nan 8.280 nan 0.000 0.606 102 T N 1.181 115.491 114.554 -0.407 0.000 2.684 102 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 102 T C 2.344 176.968 174.700 -0.127 0.000 1.036 102 T CA 1.988 63.929 62.100 -0.266 0.000 1.148 102 T CB -0.170 68.578 68.868 -0.199 0.000 0.863 102 T HN 0.577 nan 8.240 nan 0.000 0.436 103 A N 1.264 124.033 122.820 -0.085 0.000 1.929 103 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 103 A C 2.567 180.160 177.584 0.015 0.000 1.176 103 A CA 1.744 53.776 52.037 -0.008 0.000 0.628 103 A CB -1.100 17.907 19.000 0.011 0.000 0.816 103 A HN 0.476 nan 8.150 nan 0.000 0.444 104 T N -0.325 114.208 114.554 -0.036 0.000 2.746 104 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 104 T C 1.835 176.524 174.700 -0.017 0.000 1.039 104 T CA 1.576 63.675 62.100 -0.002 0.000 1.142 104 T CB -0.210 68.642 68.868 -0.027 0.000 0.866 104 T HN 0.698 nan 8.240 nan 0.000 0.444 105 E N 0.611 120.695 120.200 -0.193 0.000 2.106 105 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 105 E C 2.491 179.241 176.600 0.251 0.000 0.984 105 E CA 0.957 57.351 56.400 -0.009 0.000 0.806 105 E CB -0.438 29.224 29.700 -0.063 0.000 0.750 105 E HN 0.513 nan 8.360 nan 0.000 0.458 106 G N 1.416 110.313 108.800 0.161 0.000 2.440 106 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 106 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 106 G C 1.494 176.547 174.900 0.255 0.000 1.154 106 G CA 0.867 46.094 45.100 0.211 0.000 0.767 106 G HN 0.298 nan 8.290 nan 0.000 0.552 107 L N 0.145 121.495 121.223 0.212 0.000 2.017 107 L HA 0.058 4.397 4.340 -0.002 0.000 0.208 107 L C 2.560 179.556 176.870 0.211 0.000 1.073 107 L CA 1.582 56.560 54.840 0.229 0.000 0.745 107 L CB -0.669 41.506 42.059 0.194 0.000 0.894 107 L HN 0.196 nan 8.230 nan 0.000 0.432 108 L N -1.057 120.267 121.223 0.167 0.000 1.990 108 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 108 L C 2.165 179.011 176.870 -0.040 0.000 1.072 108 L CA 2.250 57.105 54.840 0.025 0.000 0.755 108 L CB -0.973 41.076 42.059 -0.017 0.000 0.889 108 L HN 0.397 nan 8.230 nan 0.000 0.432 109 W N -1.338 120.023 121.300 0.102 0.000 2.418 109 W HA -0.110 4.548 4.660 -0.002 0.000 0.292 109 W C 2.362 178.964 176.519 0.137 0.000 1.213 109 W CA 0.742 58.143 57.345 0.093 0.000 1.283 109 W CB -0.429 29.094 29.460 0.106 0.000 1.119 109 W HN 0.214 nan 8.180 nan 0.000 0.542 110 L N 0.127 121.575 121.223 0.376 0.000 2.017 110 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 110 L C 2.096 179.142 176.870 0.293 0.000 1.073 110 L CA 1.842 56.878 54.840 0.327 0.000 0.745 110 L CB -1.204 41.047 42.059 0.320 0.000 0.894 110 L HN -0.132 nan 8.230 nan 0.000 0.432 111 V N -0.146 119.918 119.914 0.250 0.000 2.407 111 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 111 V C 2.720 178.900 176.094 0.144 0.000 1.055 111 V CA 1.975 64.392 62.300 0.195 0.000 1.049 111 V CB -0.689 31.221 31.823 0.146 0.000 0.662 111 V HN 0.456 nan 8.190 nan 0.000 0.455 112 R N 0.134 120.694 120.500 0.099 0.000 2.091 112 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 112 R C 2.468 178.915 176.300 0.245 0.000 1.136 112 R CA 1.540 57.691 56.100 0.085 0.000 0.959 112 R CB -0.799 29.466 30.300 -0.059 0.000 0.856 112 R HN 0.596 nan 8.270 nan 0.000 0.437 113 G N 0.890 109.892 108.800 0.336 0.000 2.402 113 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 113 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 113 G C 1.434 176.615 174.900 0.470 0.000 1.162 113 G CA 0.335 45.727 45.100 0.488 0.000 0.777 113 G HN 0.113 nan 8.290 nan 0.000 0.539 114 L N 0.061 121.472 121.223 0.314 0.000 2.046 114 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 114 L C 2.764 179.715 176.870 0.136 0.000 1.077 114 L CA 1.639 56.592 54.840 0.188 0.000 0.747 114 L CB -0.377 41.736 42.059 0.090 0.000 0.896 114 L HN 0.337 nan 8.230 nan 0.000 0.432 115 E N 0.023 120.315 120.200 0.154 0.000 2.072 115 E HA -0.261 4.088 4.350 -0.002 0.000 0.191 115 E C 2.149 178.860 176.600 0.185 0.000 0.985 115 E CA 1.097 57.568 56.400 0.118 0.000 0.801 115 E CB -0.107 29.651 29.700 0.097 0.000 0.750 115 E HN 0.341 nan 8.360 nan 0.000 0.452 116 F N 1.685 121.720 119.950 0.141 0.000 2.065 116 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 116 F C 2.177 178.086 175.800 0.183 0.000 1.112 116 F CA 2.250 60.371 58.000 0.201 0.000 1.212 116 F CB -0.919 38.281 39.000 0.333 0.000 0.975 116 F HN -0.039 nan 8.300 nan 0.000 0.476 117 T N -0.241 114.288 114.554 -0.042 0.000 2.708 117 T HA -0.254 4.095 4.350 -0.002 0.000 0.266 117 T C 2.261 176.863 174.700 -0.164 0.000 1.037 117 T CA 1.525 63.531 62.100 -0.156 0.000 1.146 117 T CB -1.258 67.673 68.868 0.104 0.000 0.865 117 T HN 0.587 nan 8.240 nan 0.000 0.435 118 C N 0.995 120.259 119.300 -0.060 0.000 2.432 118 C HA 0.001 4.460 4.460 -0.002 0.000 0.277 118 C C 2.625 177.565 174.990 -0.083 0.000 1.249 118 C CA 0.315 59.299 59.018 -0.056 0.000 1.725 118 C CB -1.413 26.293 27.740 -0.057 0.000 2.028 118 C HN 0.551 nan 8.230 nan 0.000 0.477 119 I N 1.151 121.672 120.570 -0.081 0.000 2.179 119 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 119 I C 2.864 178.879 176.117 -0.170 0.000 1.088 119 I CA 1.564 62.818 61.300 -0.077 0.000 1.357 119 I CB -0.646 37.346 38.000 -0.013 0.000 1.051 119 I HN 0.426 nan 8.210 nan 0.000 0.409 120 A N 1.139 123.745 122.820 -0.357 0.000 1.865 120 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 120 A C 2.284 179.560 177.584 -0.512 0.000 1.191 120 A CA 1.609 53.250 52.037 -0.660 0.000 0.623 120 A CB -0.975 17.035 19.000 -1.650 0.000 0.826 120 A HN 0.384 nan 8.150 nan 0.000 0.444 121 L N -0.092 120.894 121.223 -0.395 0.000 2.093 121 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 121 L C 1.562 178.426 176.870 -0.010 0.000 1.085 121 L CA 0.453 55.216 54.840 -0.127 0.000 0.755 121 L CB -0.573 41.489 42.059 0.005 0.000 0.904 121 L HN 0.249 nan 8.230 nan 0.000 0.435 125 I N -1.247 119.401 120.570 0.130 0.000 2.676 125 I HA 0.320 4.489 4.170 -0.002 0.000 0.259 125 I C 1.383 177.506 176.117 0.010 0.000 1.194 125 I CA 1.540 62.875 61.300 0.058 0.000 1.473 125 I CB -0.339 37.695 38.000 0.056 0.000 1.096 125 I HN 0.184 nan 8.210 nan 0.000 0.443 126 G N 1.302 110.117 108.800 0.024 0.000 3.383 126 G HA2 0.349 4.308 3.960 -0.002 0.000 0.251 126 G HA3 0.349 4.308 3.960 -0.002 0.000 0.251 126 G C 0.299 175.209 174.900 0.017 0.000 1.203 126 G CA 0.474 45.581 45.100 0.013 0.000 0.852 126 G HN 0.612 nan 8.290 nan 0.000 0.531 127 S N -2.105 113.611 115.700 0.027 0.000 2.757 127 S HA 0.517 4.986 4.470 -0.002 0.000 0.285 127 S C 0.501 175.129 174.600 0.045 0.000 1.196 127 S CA 0.407 58.627 58.200 0.034 0.000 0.856 127 S CB 1.191 64.415 63.200 0.040 0.000 1.212 127 S HN 0.303 nan 8.310 nan 0.000 0.516 128 T N -2.410 112.175 114.554 0.052 0.000 3.044 128 T HA 0.360 4.709 4.350 -0.002 0.000 0.260 128 T C 0.338 175.090 174.700 0.088 0.000 1.019 128 T CA -0.210 61.930 62.100 0.067 0.000 0.921 128 T CB -0.374 68.525 68.868 0.051 0.000 1.053 128 T HN 0.683 nan 8.240 nan 0.000 0.533 129 E N 1.705 121.956 120.200 0.084 0.000 2.537 129 E HA -0.027 4.322 4.350 -0.002 0.000 0.269 129 E C 0.024 176.697 176.600 0.121 0.000 1.038 129 E CA 0.203 56.658 56.400 0.092 0.000 0.977 129 E CB 0.446 30.194 29.700 0.080 0.000 0.973 129 E HN 0.286 nan 8.360 nan 0.000 0.456 130 E N 2.180 122.453 120.200 0.122 0.000 2.373 130 E HA 0.007 4.356 4.350 -0.002 0.000 0.263 130 E C 1.148 177.826 176.600 0.130 0.000 1.073 130 E CA 0.039 56.523 56.400 0.139 0.000 0.894 130 E CB 1.015 30.794 29.700 0.133 0.000 1.008 130 E HN 0.530 nan 8.360 nan 0.000 0.420 131 L N 1.650 122.947 121.223 0.124 0.000 2.042 131 L HA -0.289 4.050 4.340 -0.002 0.000 0.210 131 L C 2.174 179.185 176.870 0.234 0.000 1.076 131 L CA 1.763 56.687 54.840 0.140 0.000 0.749 131 L CB -0.384 41.690 42.059 0.024 0.000 0.893 131 L HN 0.606 nan 8.230 nan 0.000 0.432 132 A N -0.356 122.553 122.820 0.149 0.000 1.908 132 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 132 A C 1.912 179.617 177.584 0.201 0.000 1.181 132 A CA 2.126 54.258 52.037 0.159 0.000 0.627 132 A CB -0.503 18.531 19.000 0.056 0.000 0.818 132 A HN 0.434 nan 8.150 nan 0.000 0.445 133 D N -0.350 120.142 120.400 0.154 0.000 2.149 133 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 133 D C 2.262 178.646 176.300 0.141 0.000 0.972 133 D CA 1.357 55.441 54.000 0.139 0.000 0.835 133 D CB -0.284 40.579 40.800 0.104 0.000 0.966 133 D HN 0.392 nan 8.370 nan 0.000 0.476 134 S N 0.569 116.340 115.700 0.118 0.000 2.359 134 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 134 S C 1.859 176.461 174.600 0.005 0.000 1.035 134 S CA 0.776 58.994 58.200 0.030 0.000 1.018 134 S CB -0.446 62.729 63.200 -0.042 0.000 0.876 134 S HN 0.200 nan 8.310 nan 0.000 0.448 135 F N 1.625 121.637 119.950 0.103 0.000 2.134 135 F HA -0.067 4.458 4.527 -0.002 0.000 0.299 135 F C 2.592 178.595 175.800 0.339 0.000 1.097 135 F CA 1.190 59.308 58.000 0.198 0.000 1.264 135 F CB -0.250 38.884 39.000 0.223 0.000 1.001 135 F HN 0.029 nan 8.300 nan 0.000 0.479 136 R N -0.265 120.479 120.500 0.407 0.000 2.081 136 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 136 R C 2.542 179.028 176.300 0.309 0.000 1.131 136 R CA 1.260 57.569 56.100 0.348 0.000 0.960 136 R CB -1.096 29.342 30.300 0.229 0.000 0.856 136 R HN 0.387 nan 8.270 nan 0.000 0.436 137 G N -0.551 108.380 108.800 0.218 0.000 2.403 137 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 137 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 137 G C 1.387 176.390 174.900 0.172 0.000 1.154 137 G CA 0.717 45.910 45.100 0.156 0.000 0.784 137 G HN 0.316 nan 8.290 nan 0.000 0.538 138 S N -0.620 115.205 115.700 0.209 0.000 2.356 138 S HA -0.195 4.274 4.470 -0.002 0.000 0.223 138 S C 2.102 176.961 174.600 0.432 0.000 1.032 138 S CA 1.512 59.870 58.200 0.263 0.000 1.005 138 S CB -0.476 62.832 63.200 0.180 0.000 0.867 138 S HN 0.461 nan 8.310 nan 0.000 0.449 139 Y N 2.362 122.917 120.300 0.426 0.000 2.165 139 Y HA -0.073 4.476 4.550 -0.002 0.000 0.286 139 Y C 2.401 178.336 175.900 0.058 0.000 1.155 139 Y CA 1.850 60.078 58.100 0.214 0.000 1.164 139 Y CB -0.509 38.072 38.460 0.203 0.000 0.978 139 Y HN 0.199 nan 8.280 nan 0.000 0.513 140 R N -0.480 120.059 120.500 0.065 0.000 2.103 140 R HA -0.144 4.195 4.340 -0.002 0.000 0.242 140 R C 2.000 178.228 176.300 -0.119 0.000 1.142 140 R CA 2.153 58.210 56.100 -0.072 0.000 0.960 140 R CB -0.648 29.668 30.300 0.027 0.000 0.858 140 R HN 0.455 nan 8.270 nan 0.000 0.439 141 V N -2.199 117.695 119.914 -0.034 0.000 3.647 141 V HA 0.095 4.214 4.120 -0.002 0.000 0.279 141 V C 1.314 177.387 176.094 -0.034 0.000 1.314 141 V CA 1.041 63.318 62.300 -0.039 0.000 1.125 141 V CB 0.365 32.190 31.823 0.003 0.000 0.907 141 V HN 0.328 nan 8.190 nan 0.000 0.434 142 T N -1.655 112.872 114.554 -0.044 0.000 3.393 142 T HA 0.415 4.764 4.350 -0.002 0.000 0.231 142 T C 0.656 175.288 174.700 -0.113 0.000 0.983 142 T CA -0.013 62.081 62.100 -0.010 0.000 1.272 142 T CB -0.138 68.818 68.868 0.147 0.000 1.214 142 T HN 0.298 nan 8.240 nan 0.000 0.368 146 H N -0.981 117.955 119.070 -0.224 0.000 2.652 146 H HA 0.234 4.789 4.556 -0.001 0.000 0.274 146 H C 0.104 175.541 175.328 0.181 0.000 1.021 146 H CA 0.211 56.221 56.048 -0.062 0.000 1.187 146 H CB 0.611 30.256 29.762 -0.194 0.000 1.505 146 H HN 0.376 nan 8.280 nan 0.000 0.530 147 H N 1.191 120.293 119.070 0.053 0.000 2.487 147 H HA 0.178 4.733 4.556 -0.002 0.000 0.333 147 H C 0.574 175.856 175.328 -0.076 0.000 1.114 147 H CA -0.488 55.561 56.048 0.001 0.000 1.310 147 H CB 1.395 31.100 29.762 -0.095 0.000 1.462 147 H HN 0.188 nan 8.280 nan 0.000 0.516 148 S N 1.772 117.516 115.700 0.074 0.000 2.608 148 S HA -0.004 4.465 4.470 -0.002 0.000 0.261 148 S C 0.998 175.581 174.600 -0.029 0.000 1.314 148 S CA -0.520 57.697 58.200 0.027 0.000 0.992 148 S CB 0.423 63.671 63.200 0.080 0.000 0.935 148 S HN 0.539 nan 8.310 nan 0.000 0.564 149 F N 0.018 119.992 119.950 0.041 0.000 2.269 149 F HA 0.052 4.578 4.527 -0.001 0.000 0.301 149 F C 1.937 177.753 175.800 0.027 0.000 1.082 149 F CA 0.999 59.020 58.000 0.036 0.000 1.360 149 F CB -0.412 38.602 39.000 0.024 0.000 1.041 149 F HN 0.408 nan 8.300 nan 0.000 0.512 150 L N -1.159 120.161 121.223 0.162 0.000 2.341 150 L HA 0.003 4.342 4.340 -0.002 0.000 0.214 150 L C 0.911 177.800 176.870 0.031 0.000 1.115 150 L CA -0.060 54.830 54.840 0.083 0.000 0.820 150 L CB -0.276 41.816 42.059 0.056 0.000 0.944 150 L HN -0.160 nan 8.230 nan 0.000 0.452 154 I N -0.499 120.069 120.570 -0.004 0.000 2.179 154 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 154 I C 1.915 177.899 176.117 -0.223 0.000 1.088 154 I CA 1.420 62.660 61.300 -0.101 0.000 1.357 154 I CB -0.313 37.638 38.000 -0.081 0.000 1.051 154 I HN -0.115 nan 8.210 nan 0.000 0.409 155 F N 0.393 120.170 119.950 -0.288 0.000 2.186 155 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 155 F C 2.961 178.483 175.800 -0.464 0.000 1.090 155 F CA 1.682 59.401 58.000 -0.468 0.000 1.307 155 F CB -0.766 37.775 39.000 -0.765 0.000 1.019 155 F HN 0.003 nan 8.300 nan 0.000 0.489 156 S N -0.103 115.498 115.700 -0.165 0.000 2.368 156 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 156 S C 2.298 176.808 174.600 -0.151 0.000 1.030 156 S CA 1.212 59.341 58.200 -0.117 0.000 0.999 156 S CB -0.522 62.671 63.200 -0.012 0.000 0.844 156 S HN 0.285 nan 8.310 nan 0.000 0.459 157 A N 1.148 123.863 122.820 -0.175 0.000 1.930 157 A HA 0.299 4.618 4.320 -0.002 0.000 0.217 157 A C 2.448 179.850 177.584 -0.302 0.000 1.175 157 A CA 1.687 53.608 52.037 -0.193 0.000 0.627 157 A CB -1.282 17.618 19.000 -0.166 0.000 0.815 157 A HN 0.751 nan 8.150 nan 0.000 0.443 158 A N -0.244 122.304 122.820 -0.454 0.000 1.877 158 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 158 A C 2.262 179.359 177.584 -0.811 0.000 1.186 158 A CA 1.805 53.386 52.037 -0.760 0.000 0.620 158 A CB -0.563 17.805 19.000 -1.053 0.000 0.822 158 A HN 0.515 nan 8.150 nan 0.000 0.443 159 M N -0.121 119.160 119.600 -0.533 0.000 2.159 159 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 159 M C 2.221 178.442 176.300 -0.132 0.000 1.063 159 M CA 1.615 56.776 55.300 -0.231 0.000 1.110 159 M CB -0.425 32.190 32.600 0.024 0.000 1.374 159 M HN 0.382 nan 8.290 nan 0.000 0.411 160 S N 0.745 116.362 115.700 -0.139 0.000 2.442 160 S HA -0.035 4.434 4.470 -0.002 0.000 0.236 160 S C 1.690 176.213 174.600 -0.127 0.000 1.007 160 S CA 1.165 59.306 58.200 -0.098 0.000 0.965 160 S CB -0.312 62.837 63.200 -0.084 0.000 0.773 160 S HN 0.556 nan 8.310 nan 0.000 0.504 161 A N 0.099 122.812 122.820 -0.179 0.000 2.337 161 A HA 0.291 4.610 4.320 -0.002 0.000 0.227 161 A C 0.734 178.248 177.584 -0.116 0.000 1.259 161 A CA -0.438 51.504 52.037 -0.159 0.000 0.870 161 A CB -0.655 18.236 19.000 -0.182 0.000 0.927 161 A HN 0.453 nan 8.150 nan 0.000 0.497 162 C N 2.455 121.703 119.300 -0.086 0.000 2.634 162 C HA 0.263 4.722 4.460 -0.002 0.000 0.417 162 C C -1.274 173.643 174.990 -0.121 0.000 1.334 162 C CA -0.652 58.336 59.018 -0.050 0.000 1.829 162 C CB -0.154 27.561 27.740 -0.042 0.000 2.665 162 C HN 0.545 nan 8.230 nan 0.000 0.614 163 P HA 0.091 nan 4.420 nan 0.000 0.272 163 P C -0.982 176.269 177.300 -0.083 0.000 1.240 163 P CA -0.183 62.867 63.100 -0.084 0.000 0.791 163 P CB 0.281 31.989 31.700 0.013 0.000 0.978 164 Y N 0.134 120.458 120.300 0.039 0.000 2.610 164 Y HA 0.005 4.554 4.550 -0.002 0.000 0.332 164 Y C 2.070 178.019 175.900 0.083 0.000 1.201 164 Y CA 0.221 58.355 58.100 0.057 0.000 1.465 164 Y CB 0.091 38.585 38.460 0.057 0.000 1.283 164 Y HN 0.404 nan 8.280 nan 0.000 0.563 168 F N 2.040 121.934 119.950 -0.093 0.000 2.075 168 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 168 F C 2.161 177.806 175.800 -0.259 0.000 1.113 168 F CA 1.736 59.589 58.000 -0.245 0.000 1.218 168 F CB -0.465 38.295 39.000 -0.399 0.000 0.984 168 F HN -0.101 nan 8.300 nan 0.000 0.472 169 Y N 0.714 120.903 120.300 -0.185 0.000 2.293 169 Y HA 0.117 4.666 4.550 -0.002 0.000 0.291 169 Y C 2.013 177.777 175.900 -0.226 0.000 1.137 169 Y CA 0.205 58.127 58.100 -0.297 0.000 1.202 169 Y CB -1.570 36.844 38.460 -0.075 0.000 0.990 169 Y HN 0.143 nan 8.280 nan 0.000 0.537 173 G N -0.423 108.335 108.800 -0.070 0.000 2.339 173 G HA2 0.126 4.085 3.960 -0.002 0.000 0.302 173 G HA3 0.126 4.085 3.960 -0.002 0.000 0.302 173 G C -1.049 173.831 174.900 -0.033 0.000 1.425 173 G CA -0.191 44.885 45.100 -0.041 0.000 0.899 173 G HN -0.182 nan 8.290 nan 0.000 0.619 174 D N -0.560 119.825 120.400 -0.026 0.000 2.213 174 D HA 0.020 4.659 4.640 -0.002 0.000 0.205 174 D C 0.383 176.672 176.300 -0.019 0.000 0.961 174 D CA 0.914 54.902 54.000 -0.019 0.000 0.853 174 D CB 0.382 41.172 40.800 -0.016 0.000 0.967 174 D HN 0.362 nan 8.370 nan 0.000 0.496 175 D N 1.393 121.778 120.400 -0.023 0.000 2.441 175 D HA -0.018 4.621 4.640 -0.002 0.000 0.221 175 D C 1.129 177.410 176.300 -0.030 0.000 1.156 175 D CA -0.060 53.925 54.000 -0.025 0.000 0.896 175 D CB 0.814 41.599 40.800 -0.025 0.000 1.028 175 D HN -0.036 nan 8.370 nan 0.000 0.509 176 E N 2.953 123.134 120.200 -0.031 0.000 2.147 176 E HA -0.236 4.113 4.350 -0.002 0.000 0.199 176 E C 0.662 177.228 176.600 -0.056 0.000 1.005 176 E CA 0.902 57.275 56.400 -0.045 0.000 0.810 176 E CB 0.250 29.923 29.700 -0.046 0.000 0.736 176 E HN 0.643 nan 8.360 nan 0.000 0.460 180 Q N 0.901 120.670 119.800 -0.051 0.000 2.046 180 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 180 Q C 1.943 177.932 176.000 -0.018 0.000 0.975 180 Q CA 2.031 57.802 55.803 -0.053 0.000 0.836 180 Q CB -0.083 28.600 28.738 -0.093 0.000 0.896 180 Q HN 0.729 nan 8.270 nan 0.000 0.428 181 E N 0.724 120.914 120.200 -0.017 0.000 2.077 181 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 181 E C 1.963 178.572 176.600 0.015 0.000 0.989 181 E CA 0.974 57.373 56.400 -0.001 0.000 0.800 181 E CB -0.005 29.691 29.700 -0.006 0.000 0.746 181 E HN 0.428 nan 8.360 nan 0.000 0.452 182 E N 0.681 120.883 120.200 0.004 0.000 2.072 182 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 182 E C 2.150 178.779 176.600 0.048 0.000 0.982 182 E CA 0.433 56.840 56.400 0.011 0.000 0.803 182 E CB 0.070 29.750 29.700 -0.033 0.000 0.755 182 E HN 0.088 nan 8.360 nan 0.000 0.453 183 L N 1.404 122.649 121.223 0.035 0.000 2.093 183 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 183 L C 2.250 179.212 176.870 0.154 0.000 1.085 183 L CA 1.562 56.455 54.840 0.088 0.000 0.755 183 L CB -0.300 41.808 42.059 0.082 0.000 0.904 183 L HN 0.021 nan 8.230 nan 0.000 0.435 184 R N -0.452 120.106 120.500 0.097 0.000 2.083 184 R HA -0.222 4.117 4.340 -0.002 0.000 0.237 184 R C 2.233 178.594 176.300 0.102 0.000 1.137 184 R CA 1.747 57.899 56.100 0.087 0.000 0.951 184 R CB -0.564 29.764 30.300 0.046 0.000 0.851 184 R HN 0.534 nan 8.270 nan 0.000 0.434 185 E N 0.153 120.413 120.200 0.101 0.000 2.085 185 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 185 E C 1.822 178.513 176.600 0.152 0.000 0.994 185 E CA 1.325 57.787 56.400 0.102 0.000 0.801 185 E CB -0.153 29.601 29.700 0.090 0.000 0.743 185 E HN 0.359 nan 8.360 nan 0.000 0.453 186 Y N 0.994 121.335 120.300 0.068 0.000 2.145 186 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 186 Y C 2.028 177.992 175.900 0.106 0.000 1.145 186 Y CA 1.811 59.981 58.100 0.117 0.000 1.148 186 Y CB -0.179 38.359 38.460 0.130 0.000 0.981 186 Y HN 0.023 nan 8.280 nan 0.000 0.507 187 L N -1.267 120.092 121.223 0.226 0.000 2.093 187 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 187 L C 2.332 179.199 176.870 -0.006 0.000 1.085 187 L CA 0.915 55.809 54.840 0.089 0.000 0.755 187 L CB -0.731 41.406 42.059 0.131 0.000 0.904 187 L HN 0.121 nan 8.230 nan 0.000 0.435 188 V N 0.278 120.205 119.914 0.022 0.000 2.287 188 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 188 V C 2.778 178.857 176.094 -0.025 0.000 1.053 188 V CA 1.964 64.264 62.300 0.001 0.000 1.027 188 V CB -0.926 30.909 31.823 0.020 0.000 0.646 188 V HN 0.497 nan 8.190 nan 0.000 0.447 189 A N -0.302 122.501 122.820 -0.027 0.000 1.933 189 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 189 A C 2.148 179.670 177.584 -0.103 0.000 1.175 189 A CA 1.987 54.007 52.037 -0.029 0.000 0.628 189 A CB -0.548 18.460 19.000 0.013 0.000 0.814 189 A HN 0.454 nan 8.150 nan 0.000 0.444 190 L N 0.720 121.790 121.223 -0.255 0.000 2.046 190 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 190 L C 1.045 177.742 176.870 -0.288 0.000 1.077 190 L CA 2.018 56.556 54.840 -0.504 0.000 0.747 190 L CB -0.876 40.799 42.059 -0.640 0.000 0.896 190 L HN 0.527 nan 8.230 nan 0.000 0.432 194 V N 2.003 121.903 119.914 -0.024 0.000 2.295 194 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 194 V C 2.091 178.192 176.094 0.012 0.000 1.049 194 V CA 2.604 64.904 62.300 0.001 0.000 1.024 194 V CB -0.670 31.134 31.823 -0.031 0.000 0.648 194 V HN 0.398 nan 8.190 nan 0.000 0.447 195 N N 0.069 118.768 118.700 -0.001 0.000 2.120 195 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 195 N C 1.729 177.249 175.510 0.016 0.000 1.024 195 N CA 1.527 54.580 53.050 0.005 0.000 0.852 195 N CB -0.410 38.076 38.487 -0.002 0.000 1.003 195 N HN 0.430 nan 8.380 nan 0.000 0.424 196 I N 0.901 121.479 120.570 0.014 0.000 2.163 196 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 196 I C 1.096 177.243 176.117 0.050 0.000 1.085 196 I CA 0.685 61.997 61.300 0.020 0.000 1.347 196 I CB -0.201 37.795 38.000 -0.007 0.000 1.044 196 I HN 0.018 nan 8.210 nan 0.000 0.408 200 F N 2.804 122.737 119.950 -0.028 0.000 2.095 200 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 200 F C 1.881 177.672 175.800 -0.016 0.000 1.104 200 F CA 1.677 59.663 58.000 -0.024 0.000 1.232 200 F CB -0.171 38.810 39.000 -0.031 0.000 0.987 200 F HN -0.047 nan 8.300 nan 0.000 0.475 201 L N -0.097 121.037 121.223 -0.147 0.000 2.201 201 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 201 L C 2.152 178.890 176.870 -0.220 0.000 1.105 201 L CA 1.455 56.166 54.840 -0.216 0.000 0.775 201 L CB -0.584 41.445 42.059 -0.050 0.000 0.913 201 L HN 0.171 nan 8.230 nan 0.000 0.440 202 E N -0.604 119.498 120.200 -0.163 0.000 2.299 202 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 202 E C 1.278 177.784 176.600 -0.156 0.000 0.998 202 E CA 0.390 56.705 56.400 -0.142 0.000 0.851 202 E CB 0.191 29.836 29.700 -0.093 0.000 0.795 202 E HN 0.464 nan 8.360 nan 0.000 0.492 208 W N 0.000 121.226 121.300 -0.124 0.000 2.388 208 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 208 W CA 0.000 57.264 57.345 -0.134 0.000 1.226 208 W CB 0.000 29.344 29.460 -0.193 0.000 1.126 208 W HN 0.000 nan 8.180 nan 0.000 0.535