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 2x0v_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPCXXPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.607 174.600 0.012 0.000 1.055 96 S CA 0.000 58.206 58.200 0.010 0.000 1.107 96 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 97 V N 1.851 121.768 119.914 0.006 0.000 2.569 97 V HA 0.563 4.683 4.120 0.000 0.000 0.301 97 V C -2.512 173.580 176.094 -0.003 0.000 1.044 97 V CA -1.341 60.963 62.300 0.006 0.000 0.874 97 V CB 1.404 33.235 31.823 0.013 0.000 1.002 97 V HN 0.937 nan 8.190 nan 0.000 0.424 98 P HA 0.160 nan 4.420 nan 0.000 0.266 98 P C 0.003 177.299 177.300 -0.007 0.000 1.195 98 P CA 0.282 63.374 63.100 -0.013 0.000 0.768 98 P CB 0.523 32.210 31.700 -0.021 0.000 0.838 99 S N 1.356 117.053 115.700 -0.005 0.000 2.572 99 S HA 0.026 4.496 4.470 0.000 0.000 0.279 99 S C 0.762 175.370 174.600 0.013 0.000 1.341 99 S CA -0.213 57.988 58.200 0.001 0.000 1.043 99 S CB 0.143 63.339 63.200 -0.005 0.000 0.887 99 S HN 0.577 nan 8.310 nan 0.000 0.516 100 Q N 2.315 122.127 119.800 0.021 0.000 2.159 100 Q HA 0.321 4.661 4.340 0.000 0.000 0.217 100 Q C -0.100 175.935 176.000 0.058 0.000 0.818 100 Q CA -0.486 55.337 55.803 0.034 0.000 1.008 100 Q CB 0.005 28.755 28.738 0.020 0.000 1.148 100 Q HN 0.558 nan 8.270 nan 0.000 0.491 101 K N 1.982 122.416 120.400 0.057 0.000 2.379 101 K HA 0.110 4.430 4.320 0.000 0.000 0.284 101 K C -0.678 176.000 176.600 0.130 0.000 1.044 101 K CA 0.036 56.368 56.287 0.075 0.000 0.974 101 K CB 0.711 33.238 32.500 0.046 0.000 0.962 101 K HN 0.004 nan 8.250 nan 0.000 0.474 102 T N 4.347 118.985 114.554 0.140 0.000 2.902 102 T HA -0.033 4.317 4.350 0.000 0.000 0.301 102 T C -0.979 173.875 174.700 0.257 0.000 1.012 102 T CA 0.474 62.683 62.100 0.181 0.000 1.151 102 T CB -0.018 68.934 68.868 0.140 0.000 0.946 102 T HN 0.478 nan 8.240 nan 0.000 0.542 103 Y N 2.531 122.904 120.300 0.121 0.000 2.317 103 Y HA 0.248 4.798 4.550 0.000 0.000 0.329 103 Y C 0.751 176.749 175.900 0.164 0.000 1.101 103 Y CA -0.935 57.234 58.100 0.114 0.000 1.228 103 Y CB 0.771 39.286 38.460 0.092 0.000 1.123 103 Y HN 0.654 nan 8.280 nan 0.000 0.457 104 Q N 3.960 123.662 119.800 -0.164 0.000 2.167 104 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 104 Q C 1.184 176.951 176.000 -0.389 0.000 0.970 104 Q CA 1.141 56.852 55.803 -0.152 0.000 0.855 104 Q CB 0.080 28.780 28.738 -0.063 0.000 0.911 104 Q HN 1.052 nan 8.270 nan 0.000 0.438 105 G N 0.309 108.543 108.800 -0.944 0.000 2.697 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.240 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.240 105 G C 0.488 175.191 174.900 -0.328 0.000 1.346 105 G CA 0.013 44.603 45.100 -0.849 0.000 0.887 105 G HN 0.275 nan 8.290 nan 0.000 0.569 106 S N -0.771 114.745 115.700 -0.306 0.000 2.442 106 S HA -0.048 4.422 4.470 0.000 0.000 0.236 106 S C 1.592 175.886 174.600 -0.510 0.000 1.007 106 S CA 2.297 60.234 58.200 -0.439 0.000 0.965 106 S CB -0.211 62.600 63.200 -0.647 0.000 0.773 106 S HN 0.509 nan 8.310 nan 0.000 0.504 107 Y N 0.536 120.821 120.300 -0.025 0.000 2.458 107 Y HA 0.381 4.931 4.550 0.000 0.000 0.256 107 Y C 1.577 177.505 175.900 0.048 0.000 1.159 107 Y CA -0.436 57.674 58.100 0.018 0.000 1.261 107 Y CB -0.276 38.201 38.460 0.028 0.000 1.119 107 Y HN 0.229 nan 8.280 nan 0.000 0.524 108 G N 1.155 110.015 108.800 0.100 0.000 2.314 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.292 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.292 108 G C -0.161 174.831 174.900 0.154 0.000 1.059 108 G CA -0.148 45.002 45.100 0.084 0.000 0.982 108 G HN 0.335 nan 8.290 nan 0.000 0.505 109 F N 2.302 122.268 119.950 0.027 0.000 2.456 109 F HA 0.667 5.194 4.527 0.000 0.000 0.358 109 F C 0.775 176.609 175.800 0.056 0.000 1.095 109 F CA -0.511 57.521 58.000 0.054 0.000 1.216 109 F CB 0.595 39.619 39.000 0.040 0.000 1.125 109 F HN 0.588 nan 8.300 nan 0.000 0.549 110 R N 6.180 126.292 120.500 -0.648 0.000 2.716 110 R HA 0.463 4.803 4.340 0.000 0.000 0.271 110 R C -2.177 173.808 176.300 -0.526 0.000 1.028 110 R CA -0.879 54.891 56.100 -0.549 0.000 0.883 110 R CB 0.632 30.817 30.300 -0.191 0.000 1.250 110 R HN 0.740 nan 8.270 nan 0.000 0.465 111 L N 0.098 121.116 121.223 -0.341 0.000 2.454 111 L HA 0.802 5.143 4.340 0.000 0.000 0.256 111 L C 0.773 177.536 176.870 -0.179 0.000 1.136 111 L CA -0.625 54.041 54.840 -0.289 0.000 0.804 111 L CB 1.432 43.319 42.059 -0.288 0.000 1.181 111 L HN 0.932 nan 8.230 nan 0.000 0.469 112 G N 0.155 108.766 108.800 -0.315 0.000 2.667 112 G HA2 0.693 4.653 3.960 0.000 0.000 0.298 112 G HA3 0.693 4.653 3.960 0.000 0.000 0.298 112 G C -1.724 172.779 174.900 -0.662 0.000 1.377 112 G CA -0.322 44.658 45.100 -0.200 0.000 0.964 112 G HN 0.251 nan 8.290 nan 0.000 0.493 113 F N 0.089 119.864 119.950 -0.292 0.000 2.563 113 F HA 0.555 5.082 4.527 0.000 0.000 0.316 113 F C 0.614 176.236 175.800 -0.296 0.000 1.076 113 F CA -0.909 56.876 58.000 -0.359 0.000 0.921 113 F CB 2.001 40.594 39.000 -0.678 0.000 1.209 113 F HN 0.190 nan 8.300 nan 0.000 0.462 114 L N 2.212 123.424 121.223 -0.020 0.000 2.474 114 L HA 0.165 4.505 4.340 0.000 0.000 0.259 114 L C 0.058 176.816 176.870 -0.186 0.000 1.232 114 L CA -0.390 54.416 54.840 -0.056 0.000 0.821 114 L CB 0.221 42.312 42.059 0.054 0.000 1.108 114 L HN 0.529 nan 8.230 nan 0.000 0.495 115 H N 0.663 119.814 119.070 0.135 0.000 2.700 115 H HA 0.181 4.737 4.556 0.000 0.000 0.269 115 H C 0.043 175.428 175.328 0.094 0.000 1.222 115 H CA -0.261 55.858 56.048 0.119 0.000 1.254 115 H CB 0.972 30.789 29.762 0.091 0.000 1.413 115 H HN 0.553 nan 8.280 nan 0.000 0.507 116 S N 1.607 117.400 115.700 0.155 0.000 2.548 116 S HA 0.192 4.662 4.470 0.000 0.000 0.215 116 S C 1.374 176.028 174.600 0.090 0.000 0.976 116 S CA 0.250 58.520 58.200 0.116 0.000 0.908 116 S CB 0.599 63.864 63.200 0.108 0.000 0.781 116 S HN 1.005 nan 8.310 nan 0.000 0.519 117 G N 1.685 110.537 108.800 0.088 0.000 2.760 117 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 117 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 117 G C 0.164 175.074 174.900 0.016 0.000 1.359 117 G CA -0.061 45.069 45.100 0.049 0.000 0.861 117 G HN 0.676 nan 8.290 nan 0.000 0.541 118 T N -2.482 112.067 114.554 -0.008 0.000 3.339 118 T HA 0.732 5.082 4.350 0.000 0.000 0.292 118 T C 0.868 175.550 174.700 -0.031 0.000 1.012 118 T CA 1.286 63.361 62.100 -0.042 0.000 0.937 118 T CB 0.376 69.196 68.868 -0.080 0.000 1.164 118 T HN 2.247 nan 8.240 nan 0.000 0.509 119 A N 2.427 125.242 122.820 -0.008 0.000 2.531 119 A HA 0.343 4.663 4.320 0.000 0.000 0.236 119 A C 1.595 179.178 177.584 -0.002 0.000 1.062 119 A CA -0.143 51.893 52.037 -0.002 0.000 0.760 119 A CB 0.287 19.293 19.000 0.009 0.000 0.995 119 A HN 0.709 nan 8.150 nan 0.000 0.501 120 K N 1.077 121.475 120.400 -0.003 0.000 2.360 120 K HA -0.130 4.190 4.320 0.000 0.000 0.201 120 K C 1.313 177.922 176.600 0.015 0.000 1.046 120 K CA 1.776 58.063 56.287 0.000 0.000 0.945 120 K CB -0.244 32.255 32.500 -0.001 0.000 0.750 120 K HN 0.640 nan 8.250 nan 0.000 0.464 121 S N 0.519 116.231 115.700 0.019 0.000 2.496 121 S HA 0.025 4.495 4.470 0.000 0.000 0.224 121 S C 0.949 175.572 174.600 0.039 0.000 0.996 121 S CA -0.262 57.955 58.200 0.029 0.000 0.927 121 S CB -0.175 63.041 63.200 0.026 0.000 0.774 121 S HN 0.170 nan 8.310 nan 0.000 0.524 122 V N 3.684 123.621 119.914 0.037 0.000 2.763 122 V HA 0.153 4.273 4.120 0.000 0.000 0.306 122 V C 1.676 177.812 176.094 0.069 0.000 1.059 122 V CA 1.188 63.519 62.300 0.051 0.000 1.138 122 V CB 1.153 33.002 31.823 0.045 0.000 0.940 122 V HN 0.716 nan 8.190 nan 0.000 0.489 123 T N 1.885 116.488 114.554 0.082 0.000 3.015 123 T HA 0.167 4.517 4.350 0.000 0.000 0.250 123 T C 0.391 175.167 174.700 0.125 0.000 1.057 123 T CA 0.449 62.609 62.100 0.099 0.000 1.066 123 T CB -0.003 68.920 68.868 0.091 0.000 0.959 123 T HN 0.720 nan 8.240 nan 0.000 0.488 124 C N 1.357 120.735 119.300 0.130 0.000 2.811 124 C HA 0.751 5.211 4.460 0.000 0.000 0.352 124 C C -1.025 174.059 174.990 0.157 0.000 1.098 124 C CA -0.097 59.018 59.018 0.162 0.000 1.295 124 C CB 0.809 28.654 27.740 0.176 0.000 1.758 124 C HN 0.521 nan 8.230 nan 0.000 0.488 125 T N 4.070 118.736 114.554 0.186 0.000 2.982 125 T HA 0.568 4.918 4.350 0.000 0.000 0.321 125 T C -2.004 172.832 174.700 0.226 0.000 1.229 125 T CA -0.198 62.004 62.100 0.169 0.000 1.044 125 T CB 1.291 70.212 68.868 0.088 0.000 1.184 125 T HN 0.796 nan 8.240 nan 0.000 0.477 126 Y N 3.109 123.421 120.300 0.020 0.000 2.377 126 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 126 Y C -0.180 175.693 175.900 -0.045 0.000 1.011 126 Y CA -0.701 57.333 58.100 -0.111 0.000 1.093 126 Y CB 1.847 40.077 38.460 -0.383 0.000 1.201 126 Y HN 0.542 nan 8.280 nan 0.000 0.455 127 S N 8.057 123.271 115.700 -0.811 0.000 2.461 127 S HA 0.387 4.857 4.470 0.000 0.000 0.322 127 S C -2.157 171.879 174.600 -0.940 0.000 1.063 127 S CA -1.746 56.104 58.200 -0.585 0.000 1.120 127 S CB 0.980 64.085 63.200 -0.157 0.000 0.968 127 S HN 0.642 nan 8.310 nan 0.000 0.467 128 P HA -0.010 nan 4.420 nan 0.000 0.217 128 P C 1.376 178.602 177.300 -0.123 0.000 1.150 128 P CA 1.131 64.111 63.100 -0.200 0.000 0.832 128 P CB 0.079 31.815 31.700 0.061 0.000 0.787 129 A N -0.743 122.013 122.820 -0.106 0.000 1.972 129 A HA -0.122 4.198 4.320 0.000 0.000 0.219 129 A C 2.016 179.569 177.584 -0.052 0.000 1.169 129 A CA 1.438 53.444 52.037 -0.052 0.000 0.635 129 A CB -1.480 17.497 19.000 -0.038 0.000 0.810 129 A HN 0.169 nan 8.150 nan 0.000 0.446 130 L N -1.487 119.679 121.223 -0.094 0.000 2.585 130 L HA 0.115 4.455 4.340 0.000 0.000 0.226 130 L C 0.698 177.521 176.870 -0.078 0.000 1.113 130 L CA 0.182 54.986 54.840 -0.059 0.000 0.876 130 L CB -0.248 41.806 42.059 -0.010 0.000 1.072 130 L HN 0.478 nan 8.230 nan 0.000 0.468 131 N N 2.109 120.730 118.700 -0.132 0.000 2.686 131 N HA -0.268 4.472 4.740 0.000 0.000 0.261 131 N C -0.258 175.239 175.510 -0.021 0.000 1.001 131 N CA 0.837 53.870 53.050 -0.029 0.000 0.764 131 N CB -0.634 37.926 38.487 0.122 0.000 0.898 131 N HN 0.443 nan 8.380 nan 0.000 0.544 132 K N 0.822 121.059 120.400 -0.271 0.000 2.513 132 K HA 0.473 4.793 4.320 0.000 0.000 0.251 132 K C -1.455 174.985 176.600 -0.266 0.000 0.939 132 K CA -0.931 55.226 56.287 -0.216 0.000 0.793 132 K CB 0.874 33.189 32.500 -0.309 0.000 1.241 132 K HN 0.121 nan 8.250 nan 0.000 0.431 133 L N 4.837 125.993 121.223 -0.111 0.000 2.289 133 L HA 0.538 4.878 4.340 0.000 0.000 0.285 133 L C -1.635 175.108 176.870 -0.211 0.000 1.049 133 L CA 0.045 54.875 54.840 -0.018 0.000 0.804 133 L CB 0.489 42.605 42.059 0.095 0.000 1.195 133 L HN 0.495 nan 8.230 nan 0.000 0.428 134 F N 4.667 124.616 119.950 -0.002 0.000 2.444 134 F HA 0.617 5.144 4.527 0.000 0.000 0.342 134 F C 0.240 176.059 175.800 0.032 0.000 1.121 134 F CA -0.533 57.467 58.000 0.001 0.000 0.997 134 F CB 1.345 40.343 39.000 -0.004 0.000 1.130 134 F HN 0.686 nan 8.300 nan 0.000 0.454 135 C N 1.008 120.412 119.300 0.172 0.000 3.173 135 C HA 0.682 5.142 4.460 0.000 0.000 0.310 135 C C -0.720 174.364 174.990 0.156 0.000 1.306 135 C CA -1.095 58.018 59.018 0.159 0.000 1.426 135 C CB 1.233 29.063 27.740 0.150 0.000 1.800 135 C HN 0.854 nan 8.230 nan 0.000 0.470 136 Q N 0.582 120.475 119.800 0.154 0.000 2.317 136 Q HA 0.465 4.805 4.340 0.000 0.000 0.229 136 Q C -0.334 175.713 176.000 0.078 0.000 0.984 136 Q CA -0.678 55.219 55.803 0.156 0.000 0.911 136 Q CB 0.955 29.781 28.738 0.146 0.000 1.217 136 Q HN 0.719 nan 8.270 nan 0.000 0.501 137 L N 1.468 122.672 121.223 -0.031 0.000 2.534 137 L HA 0.106 4.446 4.340 0.000 0.000 0.271 137 L C 0.323 177.141 176.870 -0.086 0.000 1.178 137 L CA 1.575 56.267 54.840 -0.247 0.000 0.907 137 L CB -0.270 41.392 42.059 -0.663 0.000 1.164 137 L HN 0.844 nan 8.230 nan 0.000 0.482 138 A N 2.701 125.496 122.820 -0.042 0.000 2.945 138 A HA -0.202 4.118 4.320 0.000 0.000 0.263 138 A C 0.752 178.365 177.584 0.047 0.000 1.293 138 A CA 1.326 53.364 52.037 0.002 0.000 0.944 138 A CB -2.173 16.807 19.000 -0.033 0.000 1.093 138 A HN 0.644 nan 8.150 nan 0.000 0.786 139 K N 0.541 120.990 120.400 0.081 0.000 2.098 139 K HA 0.472 4.793 4.320 0.000 0.000 0.257 139 K C 0.338 177.015 176.600 0.127 0.000 0.999 139 K CA -0.102 56.241 56.287 0.092 0.000 0.924 139 K CB 0.327 32.887 32.500 0.100 0.000 1.028 139 K HN 0.323 nan 8.250 nan 0.000 0.466 140 T N 1.359 115.974 114.554 0.103 0.000 2.867 140 T HA 0.053 4.403 4.350 0.000 0.000 0.297 140 T C -0.014 174.802 174.700 0.193 0.000 0.989 140 T CA 0.044 62.218 62.100 0.123 0.000 1.159 140 T CB -0.269 68.626 68.868 0.045 0.000 0.928 140 T HN 0.413 nan 8.240 nan 0.000 0.538 141 C N 7.694 127.151 119.300 0.262 0.000 2.301 141 C HA 0.387 4.847 4.460 0.000 0.000 0.313 141 C C -2.270 172.878 174.990 0.264 0.000 1.121 141 C CA -1.865 57.335 59.018 0.304 0.000 1.507 141 C CB -0.024 27.986 27.740 0.450 0.000 1.975 141 C HN 0.624 nan 8.230 nan 0.000 0.425 142 P HA 0.309 nan 4.420 nan 0.000 0.276 142 P C -0.663 176.599 177.300 -0.063 0.000 1.243 142 P CA 0.141 63.277 63.100 0.061 0.000 0.768 142 P CB 0.766 32.524 31.700 0.097 0.000 0.856 143 V N 4.787 124.583 119.914 -0.197 0.000 2.483 143 V HA 0.248 4.368 4.120 0.000 0.000 0.297 143 V C 0.170 176.030 176.094 -0.390 0.000 1.027 143 V CA -0.626 61.453 62.300 -0.367 0.000 0.855 143 V CB 1.539 33.269 31.823 -0.155 0.000 0.995 143 V HN 0.453 nan 8.190 nan 0.000 0.424 144 Q N 4.237 123.761 119.800 -0.460 0.000 2.293 144 Q HA 0.625 4.965 4.340 0.000 0.000 0.251 144 Q C -1.071 174.714 176.000 -0.359 0.000 0.930 144 Q CA -0.308 55.260 55.803 -0.391 0.000 0.893 144 Q CB 1.704 30.278 28.738 -0.274 0.000 1.215 144 Q HN 0.583 nan 8.270 nan 0.000 0.425 145 L N 2.279 123.269 121.223 -0.389 0.000 2.305 145 L HA 0.467 4.807 4.340 0.000 0.000 0.284 145 L C -1.116 175.536 176.870 -0.362 0.000 1.013 145 L CA -0.619 54.069 54.840 -0.253 0.000 0.819 145 L CB 0.691 42.722 42.059 -0.048 0.000 1.227 145 L HN 0.540 nan 8.230 nan 0.000 0.417 146 W N 3.729 124.900 121.300 -0.214 0.000 2.573 146 W HA 0.675 5.336 4.660 0.000 0.000 0.326 146 W C -0.400 176.083 176.519 -0.060 0.000 1.049 146 W CA -0.683 56.584 57.345 -0.131 0.000 1.220 146 W CB 2.055 31.424 29.460 -0.151 0.000 1.373 146 W HN 0.206 nan 8.180 nan 0.000 0.507 147 V N -0.850 119.208 119.914 0.240 0.000 3.007 147 V HA 0.485 4.605 4.120 0.000 0.000 0.311 147 V C -0.093 176.118 176.094 0.195 0.000 1.120 147 V CA -0.839 61.594 62.300 0.221 0.000 0.980 147 V CB 2.380 34.323 31.823 0.200 0.000 1.033 147 V HN 0.552 nan 8.190 nan 0.000 0.429 148 D N 1.563 122.064 120.400 0.168 0.000 2.249 148 D HA 0.110 4.750 4.640 0.000 0.000 0.205 148 D C 0.915 177.290 176.300 0.126 0.000 0.962 148 D CA 1.679 55.755 54.000 0.127 0.000 0.860 148 D CB 0.507 41.359 40.800 0.086 0.000 0.955 148 D HN 0.902 nan 8.370 nan 0.000 0.505 149 S N -1.374 114.428 115.700 0.170 0.000 2.579 149 S HA 0.430 4.900 4.470 0.000 0.000 0.272 149 S C -0.470 174.228 174.600 0.163 0.000 1.141 149 S CA -0.911 57.391 58.200 0.169 0.000 0.843 149 S CB 2.013 65.327 63.200 0.190 0.000 1.122 149 S HN -0.163 nan 8.310 nan 0.000 0.468 150 T N 3.929 118.527 114.554 0.074 0.000 2.834 150 T HA 0.441 4.791 4.350 0.000 0.000 0.298 150 T C -2.318 172.266 174.700 -0.193 0.000 0.966 150 T CA -0.360 61.716 62.100 -0.040 0.000 1.141 150 T CB 0.003 68.850 68.868 -0.034 0.000 0.905 150 T HN 0.481 nan 8.240 nan 0.000 0.535 151 P HA 0.344 nan 4.420 nan 0.000 0.276 151 P C -2.512 174.550 177.300 -0.398 0.000 1.252 151 P CA -1.730 60.834 63.100 -0.894 0.000 0.802 151 P CB -0.451 30.764 31.700 -0.807 0.000 1.035 152 P HA 0.159 nan 4.420 nan 0.000 0.268 152 P C -2.336 174.893 177.300 -0.118 0.000 1.208 152 P CA -0.803 62.220 63.100 -0.128 0.000 0.777 152 P CB -1.184 30.478 31.700 -0.063 0.000 0.875 153 P HA 0.066 nan 4.420 nan 0.000 0.264 153 P C 0.953 178.215 177.300 -0.063 0.000 1.183 153 P CA 1.246 64.306 63.100 -0.067 0.000 0.763 153 P CB 0.074 31.747 31.700 -0.046 0.000 0.807 154 G N 1.315 110.075 108.800 -0.066 0.000 2.194 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 154 G C 0.357 175.213 174.900 -0.072 0.000 0.987 154 G CA -0.015 45.049 45.100 -0.059 0.000 0.635 154 G HN 0.608 nan 8.290 nan 0.000 0.520 155 T N 2.241 116.736 114.554 -0.099 0.000 2.940 155 T HA 0.530 4.880 4.350 0.000 0.000 0.309 155 T C 0.653 175.287 174.700 -0.111 0.000 1.056 155 T CA 0.356 62.383 62.100 -0.122 0.000 1.137 155 T CB 0.909 69.666 68.868 -0.185 0.000 0.976 155 T HN 0.500 nan 8.240 nan 0.000 0.547 156 R N 0.839 121.273 120.500 -0.110 0.000 2.888 156 R HA 0.730 5.070 4.340 0.000 0.000 0.264 156 R C -1.538 174.696 176.300 -0.111 0.000 1.045 156 R CA -0.969 55.073 56.100 -0.096 0.000 0.962 156 R CB 1.965 32.221 30.300 -0.074 0.000 1.210 156 R HN 0.342 nan 8.270 nan 0.000 0.479 157 V N 1.648 121.516 119.914 -0.077 0.000 2.483 157 V HA 0.449 4.569 4.120 0.000 0.000 0.297 157 V C -0.344 175.751 176.094 0.001 0.000 1.027 157 V CA -0.783 61.487 62.300 -0.050 0.000 0.855 157 V CB 1.721 33.549 31.823 0.009 0.000 0.995 157 V HN 0.601 nan 8.190 nan 0.000 0.424 158 R N 3.221 123.724 120.500 0.005 0.000 2.589 158 R HA 0.860 5.200 4.340 0.000 0.000 0.293 158 R C -0.637 175.686 176.300 0.038 0.000 0.963 158 R CA -0.354 55.753 56.100 0.013 0.000 0.905 158 R CB 1.867 32.158 30.300 -0.015 0.000 1.144 158 R HN 0.820 nan 8.270 nan 0.000 0.459 159 A N 4.795 127.623 122.820 0.014 0.000 2.342 159 A HA 0.661 4.981 4.320 0.000 0.000 0.323 159 A C -1.035 176.494 177.584 -0.091 0.000 1.125 159 A CA -0.784 51.205 52.037 -0.080 0.000 0.785 159 A CB 1.557 20.386 19.000 -0.285 0.000 1.221 159 A HN 0.804 nan 8.150 nan 0.000 0.463 160 M N 2.191 121.723 119.600 -0.113 0.000 2.421 160 M HA 0.668 5.148 4.480 0.000 0.000 0.287 160 M C -1.266 174.950 176.300 -0.139 0.000 1.183 160 M CA -0.495 54.744 55.300 -0.103 0.000 0.916 160 M CB 2.038 34.595 32.600 -0.072 0.000 1.701 160 M HN 0.966 nan 8.290 nan 0.000 0.470 161 A N 4.779 127.511 122.820 -0.146 0.000 2.324 161 A HA 0.880 5.200 4.320 0.000 0.000 0.330 161 A C -0.887 176.567 177.584 -0.216 0.000 1.165 161 A CA -0.761 51.168 52.037 -0.180 0.000 0.813 161 A CB 0.657 19.561 19.000 -0.159 0.000 1.197 161 A HN 0.918 nan 8.150 nan 0.000 0.484 162 I N -2.013 118.424 120.570 -0.223 0.000 2.934 162 I HA 0.640 4.810 4.170 0.000 0.000 0.306 162 I C -1.293 174.675 176.117 -0.247 0.000 1.110 162 I CA -1.163 60.008 61.300 -0.215 0.000 1.019 162 I CB 1.533 39.479 38.000 -0.090 0.000 1.227 162 I HN 0.543 nan 8.210 nan 0.000 0.434 163 Y N 2.258 122.550 120.300 -0.013 0.000 2.425 163 Y HA 0.159 4.709 4.550 0.000 0.000 0.331 163 Y C 1.492 177.399 175.900 0.013 0.000 1.157 163 Y CA 0.048 58.152 58.100 0.007 0.000 1.372 163 Y CB 0.871 39.363 38.460 0.053 0.000 1.253 163 Y HN 0.638 nan 8.280 nan 0.000 0.536 164 K N 1.568 122.071 120.400 0.173 0.000 2.167 164 K HA -0.061 4.259 4.320 0.000 0.000 0.203 164 K C -0.178 176.481 176.600 0.099 0.000 1.052 164 K CA 0.697 57.038 56.287 0.090 0.000 0.956 164 K CB 0.163 32.694 32.500 0.052 0.000 0.735 164 K HN 0.735 nan 8.250 nan 0.000 0.451 165 Q N 0.743 120.629 119.800 0.144 0.000 2.304 165 Q HA 0.064 4.404 4.340 0.000 0.000 0.260 165 Q C 0.683 176.720 176.000 0.062 0.000 0.965 165 Q CA -0.399 55.462 55.803 0.097 0.000 0.898 165 Q CB 1.684 30.502 28.738 0.135 0.000 1.196 165 Q HN 0.100 nan 8.270 nan 0.000 0.402 166 S N 2.021 117.726 115.700 0.009 0.000 2.400 166 S HA -0.193 4.277 4.470 0.000 0.000 0.232 166 S C 1.641 176.208 174.600 -0.055 0.000 1.025 166 S CA 1.364 59.560 58.200 -0.008 0.000 0.993 166 S CB -0.009 63.182 63.200 -0.016 0.000 0.808 166 S HN 0.713 nan 8.310 nan 0.000 0.478 167 Q N 0.325 120.032 119.800 -0.155 0.000 2.488 167 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 167 Q C 0.431 176.204 176.000 -0.378 0.000 0.967 167 Q CA 1.259 56.894 55.803 -0.281 0.000 0.926 167 Q CB -0.370 28.137 28.738 -0.385 0.000 0.992 167 Q HN 0.634 nan 8.270 nan 0.000 0.506 168 H N -0.781 118.274 119.070 -0.025 0.000 2.893 168 H HA 0.294 4.850 4.556 0.000 0.000 0.270 168 H C 1.344 176.718 175.328 0.076 0.000 1.095 168 H CA -0.131 55.883 56.048 -0.056 0.000 1.186 168 H CB 0.391 30.017 29.762 -0.226 0.000 1.562 168 H HN 0.191 nan 8.280 nan 0.000 0.536 169 M N 1.273 120.972 119.600 0.165 0.000 2.358 169 M HA -0.113 4.367 4.480 0.000 0.000 0.264 169 M C 1.889 178.268 176.300 0.130 0.000 1.064 169 M CA 1.539 56.936 55.300 0.161 0.000 1.093 169 M CB 0.082 32.734 32.600 0.087 0.000 1.401 169 M HN 0.180 nan 8.290 nan 0.000 0.440 170 T N -2.799 111.818 114.554 0.105 0.000 3.113 170 T HA 0.022 4.372 4.350 0.000 0.000 0.256 170 T C 0.563 175.327 174.700 0.106 0.000 1.131 170 T CA -0.068 62.082 62.100 0.083 0.000 1.074 170 T CB -0.230 68.672 68.868 0.056 0.000 0.944 170 T HN 0.457 nan 8.240 nan 0.000 0.516 171 E N 1.492 121.789 120.200 0.163 0.000 2.289 171 E HA 0.350 4.700 4.350 0.000 0.000 0.278 171 E C -0.715 176.000 176.600 0.192 0.000 1.032 171 E CA -0.641 55.864 56.400 0.175 0.000 0.854 171 E CB 1.098 30.902 29.700 0.173 0.000 1.046 171 E HN 0.075 nan 8.360 nan 0.000 0.409 172 V N 5.100 125.066 119.914 0.087 0.000 2.529 172 V HA -0.032 4.088 4.120 0.000 0.000 0.292 172 V C 0.128 176.198 176.094 -0.041 0.000 1.028 172 V CA -0.178 62.103 62.300 -0.032 0.000 1.074 172 V CB 1.056 32.816 31.823 -0.104 0.000 0.958 172 V HN 0.490 nan 8.190 nan 0.000 0.481 173 V N 7.924 127.713 119.914 -0.208 0.000 2.470 173 V HA 0.399 4.519 4.120 0.000 0.000 0.276 173 V C 0.455 176.432 176.094 -0.195 0.000 1.040 173 V CA -0.049 62.075 62.300 -0.294 0.000 1.008 173 V CB 0.286 31.813 31.823 -0.494 0.000 0.990 173 V HN 1.064 nan 8.190 nan 0.000 0.477 174 R N 3.868 124.342 120.500 -0.043 0.000 2.781 174 R HA 0.686 5.026 4.340 0.000 0.000 0.269 174 R C -0.749 175.617 176.300 0.110 0.000 1.025 174 R CA -1.220 54.916 56.100 0.059 0.000 0.914 174 R CB 1.700 32.058 30.300 0.097 0.000 1.236 174 R HN 0.425 nan 8.270 nan 0.000 0.465 175 R N 0.331 120.918 120.500 0.144 0.000 2.694 175 R HA 0.151 4.491 4.340 0.000 0.000 0.268 175 R C 0.491 176.880 176.300 0.147 0.000 1.061 175 R CA -0.087 56.097 56.100 0.139 0.000 1.133 175 R CB 0.274 30.652 30.300 0.130 0.000 1.020 175 R HN 0.803 nan 8.270 nan 0.000 0.475 176 C N 1.082 120.491 119.300 0.181 0.000 2.633 176 C HA 0.251 4.711 4.460 0.000 0.000 0.345 176 C C -1.200 173.867 174.990 0.129 0.000 1.384 176 C CA -1.520 57.596 59.018 0.163 0.000 2.418 176 C CB 0.317 28.180 27.740 0.205 0.000 2.425 176 C HN 0.600 nan 8.230 nan 0.000 0.705 177 P HA -0.094 nan 4.420 nan 0.000 0.220 177 P C 1.292 178.636 177.300 0.073 0.000 1.148 177 P CA 1.872 65.017 63.100 0.075 0.000 0.803 177 P CB -0.294 31.445 31.700 0.064 0.000 0.782 178 H N -0.968 118.092 119.070 -0.016 0.000 2.317 178 H HA -0.070 4.486 4.556 0.000 0.000 0.304 178 H C 1.828 177.099 175.328 -0.096 0.000 1.067 178 H CA 1.883 57.874 56.048 -0.095 0.000 1.352 178 H CB -0.784 28.857 29.762 -0.201 0.000 1.398 178 H HN 0.163 nan 8.280 nan 0.000 0.510 179 H N -0.368 118.612 119.070 -0.151 0.000 2.462 179 H HA -0.038 4.518 4.556 0.000 0.000 0.292 179 H C 1.998 177.240 175.328 -0.143 0.000 1.049 179 H CA 1.136 57.053 56.048 -0.219 0.000 1.334 179 H CB 0.154 29.896 29.762 -0.032 0.000 1.404 179 H HN 0.739 nan 8.280 nan 0.000 0.544 180 E N 1.205 121.425 120.200 0.033 0.000 2.338 180 E HA -0.131 4.219 4.350 0.000 0.000 0.197 180 E C 1.259 177.841 176.600 -0.029 0.000 1.007 180 E CA 0.761 57.172 56.400 0.018 0.000 0.849 180 E CB 0.107 29.834 29.700 0.045 0.000 0.774 180 E HN 0.405 nan 8.360 nan 0.000 0.506 181 R N -0.479 119.975 120.500 -0.077 0.000 2.509 181 R HA 0.266 4.606 4.340 0.000 0.000 0.300 181 R C 0.867 177.101 176.300 -0.110 0.000 0.985 181 R CA -0.173 55.881 56.100 -0.076 0.000 1.092 181 R CB 0.250 30.519 30.300 -0.052 0.000 1.237 181 R HN 0.188 nan 8.270 nan 0.000 0.546 182 C N 0.484 119.694 119.300 -0.150 0.000 2.539 182 C HA 0.058 4.518 4.460 0.000 0.000 0.268 182 C C 0.843 175.799 174.990 -0.057 0.000 1.395 182 C CA 0.487 59.421 59.018 -0.139 0.000 1.757 182 C CB -0.548 27.101 27.740 -0.152 0.000 1.851 182 C HN 0.570 nan 8.230 nan 0.000 0.545 183 S N 1.324 116.994 115.700 -0.049 0.000 3.783 183 S HA -0.168 4.302 4.470 0.000 0.000 0.360 183 S C -0.050 174.533 174.600 -0.028 0.000 1.006 183 S CA 0.986 59.165 58.200 -0.036 0.000 1.115 183 S CB -1.263 61.921 63.200 -0.026 0.000 0.893 183 S HN 0.926 nan 8.310 nan 0.000 0.475 184 D N -0.125 120.257 120.400 -0.029 0.000 2.615 184 D HA 0.310 4.950 4.640 0.000 0.000 0.236 184 D C 0.369 176.644 176.300 -0.041 0.000 1.233 184 D CA -0.003 53.983 54.000 -0.022 0.000 0.829 184 D CB 0.159 40.956 40.800 -0.006 0.000 1.024 184 D HN 0.352 nan 8.370 nan 0.000 0.490 185 S N 0.822 116.489 115.700 -0.056 0.000 2.560 185 S HA 0.023 4.493 4.470 0.000 0.000 0.284 185 S C 0.789 175.346 174.600 -0.072 0.000 1.327 185 S CA -0.228 57.923 58.200 -0.083 0.000 1.055 185 S CB 0.672 63.817 63.200 -0.091 0.000 0.868 185 S HN 0.303 nan 8.310 nan 0.000 0.506 186 D N 2.251 122.598 120.400 -0.089 0.000 2.325 186 D HA 0.215 4.855 4.640 0.000 0.000 0.225 186 D C 1.299 177.559 176.300 -0.066 0.000 1.096 186 D CA 0.511 54.473 54.000 -0.063 0.000 0.844 186 D CB -0.604 40.166 40.800 -0.050 0.000 0.925 186 D HN 0.921 nan 8.370 nan 0.000 0.513 187 G N -0.171 108.578 108.800 -0.086 0.000 2.199 187 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 187 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 187 G C 0.504 175.347 174.900 -0.094 0.000 0.982 187 G CA 0.563 45.617 45.100 -0.077 0.000 0.632 187 G HN 0.425 nan 8.290 nan 0.000 0.529 188 L N -0.049 121.090 121.223 -0.140 0.000 2.678 188 L HA 0.837 5.177 4.340 0.000 0.000 0.211 188 L C 1.711 178.312 176.870 -0.449 0.000 1.043 188 L CA 1.460 56.208 54.840 -0.153 0.000 0.881 188 L CB -0.402 41.654 42.059 -0.005 0.000 1.361 188 L HN 0.817 nan 8.230 nan 0.000 0.484 189 A N 1.989 124.377 122.820 -0.720 0.000 2.450 189 A HA 0.531 4.851 4.320 0.000 0.000 0.255 189 A C -2.293 174.858 177.584 -0.721 0.000 1.096 189 A CA -0.873 50.385 52.037 -1.299 0.000 0.778 189 A CB -0.868 17.557 19.000 -0.960 0.000 1.031 189 A HN 0.214 nan 8.150 nan 0.000 0.494 190 P HA 0.099 nan 4.420 nan 0.000 0.268 190 P C -1.817 175.307 177.300 -0.293 0.000 1.205 190 P CA -1.096 61.730 63.100 -0.457 0.000 0.771 190 P CB 0.239 31.623 31.700 -0.528 0.000 0.858 191 P HA -0.162 nan 4.420 nan 0.000 0.222 191 P C 0.817 178.106 177.300 -0.019 0.000 1.147 191 P CA 1.471 64.519 63.100 -0.086 0.000 0.790 191 P CB 0.172 31.834 31.700 -0.064 0.000 0.780 192 Q N -1.513 118.290 119.800 0.005 0.000 2.378 192 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 192 Q C 0.926 177.026 176.000 0.166 0.000 0.954 192 Q CA 0.449 56.307 55.803 0.092 0.000 0.901 192 Q CB -0.590 28.207 28.738 0.100 0.000 0.981 192 Q HN 0.553 nan 8.270 nan 0.000 0.483 193 H N 0.269 119.278 119.070 -0.102 0.000 2.767 193 H HA -0.010 4.546 4.556 0.000 0.000 0.316 193 H C 0.751 176.114 175.328 0.058 0.000 1.059 193 H CA -0.516 55.538 56.048 0.012 0.000 1.461 193 H CB 1.301 31.049 29.762 -0.025 0.000 1.475 193 H HN 0.112 nan 8.280 nan 0.000 0.531 194 L N 4.962 126.281 121.223 0.161 0.000 2.027 194 L HA 0.018 4.358 4.340 0.000 0.000 0.206 194 L C 0.538 177.425 176.870 0.029 0.000 1.074 194 L CA 1.633 56.524 54.840 0.086 0.000 0.745 194 L CB 0.139 42.239 42.059 0.069 0.000 0.898 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 I N 0.861 121.436 120.570 0.009 0.000 2.331 195 I HA 0.270 4.440 4.170 0.000 0.000 0.292 195 I C -0.045 176.147 176.117 0.126 0.000 0.998 195 I CA -0.341 60.884 61.300 -0.125 0.000 1.267 195 I CB 0.941 38.793 38.000 -0.247 0.000 1.386 195 I HN 0.110 nan 8.210 nan 0.000 0.476 196 R N 4.440 125.009 120.500 0.115 0.000 2.778 196 R HA 0.707 5.047 4.340 0.000 0.000 0.277 196 R C -1.166 175.284 176.300 0.249 0.000 0.977 196 R CA -0.981 55.290 56.100 0.284 0.000 0.950 196 R CB 2.617 33.021 30.300 0.173 0.000 1.165 196 R HN 0.302 nan 8.270 nan 0.000 0.474 197 V N 1.599 121.648 119.914 0.226 0.000 2.439 197 V HA 0.166 4.286 4.120 0.000 0.000 0.282 197 V C 0.108 176.240 176.094 0.063 0.000 1.039 197 V CA -0.466 61.870 62.300 0.058 0.000 0.913 197 V CB 1.360 33.147 31.823 -0.061 0.000 0.983 197 V HN 0.695 nan 8.190 nan 0.000 0.460 198 E N 3.225 123.441 120.200 0.027 0.000 2.227 198 E HA 0.492 4.842 4.350 0.000 0.000 0.282 198 E C 0.917 177.528 176.600 0.019 0.000 1.015 198 E CA 0.392 56.811 56.400 0.032 0.000 0.823 198 E CB 1.087 30.806 29.700 0.032 0.000 1.081 198 E HN 1.012 nan 8.360 nan 0.000 0.396 199 G N 4.105 112.910 108.800 0.008 0.000 2.273 199 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 199 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 199 G C -0.298 174.601 174.900 -0.000 0.000 1.047 199 G CA 0.470 45.569 45.100 -0.002 0.000 0.869 199 G HN 0.520 nan 8.290 nan 0.000 0.502 200 N N -0.322 118.377 118.700 -0.002 0.000 2.549 200 N HA 0.360 5.100 4.740 0.000 0.000 0.281 200 N C 1.249 176.756 175.510 -0.005 0.000 1.084 200 N CA -0.744 52.297 53.050 -0.016 0.000 0.862 200 N CB 1.027 39.488 38.487 -0.044 0.000 1.333 200 N HN 0.043 nan 8.380 nan 0.000 0.523 201 L N 2.136 123.355 121.223 -0.006 0.000 2.551 201 L HA 0.087 4.427 4.340 0.000 0.000 0.228 201 L C 1.761 178.630 176.870 -0.001 0.000 1.153 201 L CA 0.633 55.474 54.840 0.002 0.000 0.851 201 L CB 0.062 42.118 42.059 -0.004 0.000 0.959 201 L HN 0.317 nan 8.230 nan 0.000 0.451 202 R N 0.197 120.687 120.500 -0.016 0.000 2.334 202 R HA 0.262 4.602 4.340 0.000 0.000 0.216 202 R C 0.707 176.984 176.300 -0.040 0.000 0.905 202 R CA -0.064 56.020 56.100 -0.025 0.000 1.064 202 R CB 0.253 30.532 30.300 -0.035 0.000 1.046 202 R HN 0.142 nan 8.270 nan 0.000 0.508 203 A N 2.228 125.023 122.820 -0.042 0.000 2.511 203 A HA 0.012 4.332 4.320 0.000 0.000 0.242 203 A C 0.034 177.557 177.584 -0.102 0.000 1.069 203 A CA 0.132 52.104 52.037 -0.108 0.000 0.763 203 A CB 0.257 19.183 19.000 -0.122 0.000 1.001 203 A HN 0.250 nan 8.150 nan 0.000 0.498 204 E N 1.765 121.850 120.200 -0.191 0.000 2.222 204 E HA 0.512 4.862 4.350 0.000 0.000 0.267 204 E C -1.873 174.578 176.600 -0.249 0.000 0.884 204 E CA -0.468 55.867 56.400 -0.108 0.000 0.764 204 E CB 0.999 30.667 29.700 -0.053 0.000 1.169 204 E HN 0.616 nan 8.360 nan 0.000 0.413 205 Y N 2.928 123.213 120.300 -0.025 0.000 2.331 205 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 205 Y C -0.227 175.695 175.900 0.038 0.000 0.992 205 Y CA -0.877 57.214 58.100 -0.017 0.000 1.121 205 Y CB 1.517 39.840 38.460 -0.228 0.000 1.184 205 Y HN 0.427 nan 8.280 nan 0.000 0.469 206 L N 4.451 125.832 121.223 0.264 0.000 2.322 206 L HA 0.530 4.870 4.340 0.000 0.000 0.281 206 L C -1.118 175.929 176.870 0.295 0.000 1.014 206 L CA -0.541 54.421 54.840 0.202 0.000 0.815 206 L CB 1.206 43.332 42.059 0.111 0.000 1.247 206 L HN 0.513 nan 8.230 nan 0.000 0.421 207 D N 4.010 124.549 120.400 0.231 0.000 2.412 207 D HA 0.135 4.775 4.640 0.000 0.000 0.224 207 D C -0.724 175.664 176.300 0.146 0.000 1.093 207 D CA -0.128 54.024 54.000 0.254 0.000 0.850 207 D CB 1.262 42.208 40.800 0.243 0.000 1.046 207 D HN 0.536 nan 8.370 nan 0.000 0.507 208 D N 1.779 122.240 120.400 0.102 0.000 2.450 208 D HA -0.074 4.566 4.640 0.000 0.000 0.247 208 D C 1.222 177.452 176.300 -0.118 0.000 1.162 208 D CA 0.025 54.019 54.000 -0.010 0.000 0.879 208 D CB 0.972 41.748 40.800 -0.040 0.000 1.163 208 D HN 0.311 nan 8.370 nan 0.000 0.472 209 R N 3.605 124.030 120.500 -0.125 0.000 2.189 209 R HA -0.118 4.222 4.340 0.000 0.000 0.223 209 R C 0.933 176.980 176.300 -0.421 0.000 1.092 209 R CA 1.333 57.322 56.100 -0.186 0.000 0.989 209 R CB 0.206 30.454 30.300 -0.087 0.000 0.876 209 R HN 0.523 nan 8.270 nan 0.000 0.457 210 N N -1.579 116.885 118.700 -0.394 0.000 2.428 210 N HA -0.064 4.676 4.740 0.000 0.000 0.181 210 N C 1.367 176.528 175.510 -0.582 0.000 1.028 210 N CA 1.241 54.034 53.050 -0.428 0.000 0.877 210 N CB 0.344 38.708 38.487 -0.205 0.000 1.064 210 N HN 0.190 nan 8.380 nan 0.000 0.434 211 T N -2.473 111.842 114.554 -0.398 0.000 3.057 211 T HA 0.130 4.480 4.350 0.000 0.000 0.254 211 T C 0.390 175.048 174.700 -0.070 0.000 1.094 211 T CA 0.005 61.985 62.100 -0.199 0.000 1.088 211 T CB -0.270 68.552 68.868 -0.075 0.000 0.934 211 T HN 0.198 nan 8.240 nan 0.000 0.497 212 F N 0.334 120.296 119.950 0.020 0.000 2.871 212 F HA -0.191 4.336 4.527 0.000 0.000 0.326 212 F C 0.704 176.499 175.800 -0.008 0.000 0.675 212 F CA 0.041 58.061 58.000 0.034 0.000 1.188 212 F CB -2.154 36.860 39.000 0.024 0.000 1.567 212 F HN 0.234 nan 8.300 nan 0.000 0.325 213 R N 0.272 120.811 120.500 0.065 0.000 2.582 213 R HA 0.423 4.763 4.340 0.000 0.000 0.271 213 R C 0.113 176.428 176.300 0.025 0.000 1.078 213 R CA -0.271 55.791 56.100 -0.062 0.000 1.127 213 R CB 0.411 30.674 30.300 -0.062 0.000 1.038 213 R HN 0.386 nan 8.270 nan 0.000 0.500 214 H N -0.343 118.641 119.070 -0.143 0.000 2.472 214 H HA 0.354 4.910 4.556 0.000 0.000 0.335 214 H C -0.132 175.093 175.328 -0.171 0.000 1.136 214 H CA -0.750 55.111 56.048 -0.312 0.000 1.264 214 H CB 1.672 30.901 29.762 -0.888 0.000 1.486 214 H HN 0.656 nan 8.280 nan 0.000 0.517 215 S N 1.293 117.056 115.700 0.106 0.000 2.596 215 S HA 0.501 4.971 4.470 0.000 0.000 0.270 215 S C -1.405 173.265 174.600 0.116 0.000 1.155 215 S CA -0.933 57.312 58.200 0.075 0.000 0.827 215 S CB 1.893 65.109 63.200 0.025 0.000 1.130 215 S HN 0.437 nan 8.310 nan 0.000 0.467 216 V N 0.985 120.893 119.914 -0.009 0.000 2.638 216 V HA 0.879 4.999 4.120 0.000 0.000 0.306 216 V C -1.146 174.864 176.094 -0.140 0.000 1.052 216 V CA -0.486 61.675 62.300 -0.232 0.000 0.885 216 V CB 1.469 33.057 31.823 -0.392 0.000 0.999 216 V HN 1.182 nan 8.190 nan 0.000 0.424 217 V N 7.511 127.315 119.914 -0.183 0.000 2.709 217 V HA 0.882 5.002 4.120 0.000 0.000 0.308 217 V C -0.859 175.168 176.094 -0.113 0.000 1.062 217 V CA 0.155 62.397 62.300 -0.097 0.000 0.901 217 V CB 2.231 34.013 31.823 -0.069 0.000 1.003 217 V HN 1.317 nan 8.190 nan 0.000 0.425 218 V N 4.089 123.955 119.914 -0.079 0.000 3.001 218 V HA 0.845 4.965 4.120 0.000 0.000 0.314 218 V C -2.908 173.141 176.094 -0.074 0.000 1.099 218 V CA -2.559 59.690 62.300 -0.084 0.000 0.989 218 V CB 1.857 33.623 31.823 -0.095 0.000 1.040 218 V HN 0.748 nan 8.190 nan 0.000 0.434 219 P HA 0.452 nan 4.420 nan 0.000 0.276 219 P C -0.381 176.872 177.300 -0.078 0.000 1.244 219 P CA -0.289 62.768 63.100 -0.071 0.000 0.801 219 P CB 0.619 32.282 31.700 -0.062 0.000 1.006 224 E N -0.436 119.714 120.200 -0.083 0.000 2.397 224 E HA 0.327 4.677 4.350 0.000 0.000 0.254 224 E C -0.335 176.236 176.600 -0.048 0.000 1.231 224 E CA -0.793 55.572 56.400 -0.059 0.000 0.954 224 E CB 0.503 30.171 29.700 -0.054 0.000 1.024 224 E HN 0.095 nan 8.360 nan 0.000 0.481 225 V N 1.558 121.451 119.914 -0.035 0.000 2.557 225 V HA 0.105 4.225 4.120 0.000 0.000 0.301 225 V C 1.307 177.387 176.094 -0.023 0.000 1.026 225 V CA 1.922 64.207 62.300 -0.026 0.000 1.137 225 V CB 0.018 31.829 31.823 -0.019 0.000 0.917 225 V HN 1.037 nan 8.190 nan 0.000 0.484 226 G N 4.041 112.830 108.800 -0.019 0.000 2.217 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 226 G C 0.421 175.311 174.900 -0.017 0.000 0.990 226 G CA 0.222 45.315 45.100 -0.012 0.000 0.627 226 G HN 0.731 nan 8.290 nan 0.000 0.522 227 S N 0.069 115.747 115.700 -0.037 0.000 2.654 227 S HA 0.573 5.043 4.470 0.000 0.000 0.283 227 S C 0.437 174.994 174.600 -0.073 0.000 1.180 227 S CA -0.287 57.877 58.200 -0.061 0.000 1.021 227 S CB 1.407 64.549 63.200 -0.095 0.000 1.018 227 S HN 0.226 nan 8.310 nan 0.000 0.532 228 D N 0.243 120.581 120.400 -0.103 0.000 2.417 228 D HA 0.192 4.832 4.640 0.000 0.000 0.207 228 D C 0.446 176.500 176.300 -0.409 0.000 1.075 228 D CA 0.372 54.317 54.000 -0.091 0.000 0.851 228 D CB 0.280 41.164 40.800 0.139 0.000 0.976 228 D HN 0.584 nan 8.370 nan 0.000 0.505 229 C N -1.542 117.392 119.300 -0.610 0.000 3.318 229 C HA 0.772 5.232 4.460 0.000 0.000 0.322 229 C C -0.286 174.386 174.990 -0.530 0.000 1.398 229 C CA -0.649 57.841 59.018 -0.879 0.000 1.339 229 C CB 1.518 28.092 27.740 -1.942 0.000 1.668 229 C HN -0.036 nan 8.230 nan 0.000 0.462 230 T N 1.584 115.855 114.554 -0.472 0.000 2.888 230 T HA 0.725 5.075 4.350 0.000 0.000 0.284 230 T C -0.316 174.169 174.700 -0.357 0.000 1.017 230 T CA -0.057 61.847 62.100 -0.327 0.000 1.022 230 T CB 1.632 70.362 68.868 -0.230 0.000 1.013 230 T HN 0.896 nan 8.240 nan 0.000 0.465 231 T N 2.674 117.032 114.554 -0.327 0.000 2.807 231 T HA 0.604 4.954 4.350 0.000 0.000 0.279 231 T C -0.211 174.192 174.700 -0.496 0.000 0.993 231 T CA -0.515 61.342 62.100 -0.404 0.000 0.970 231 T CB 0.647 69.277 68.868 -0.398 0.000 0.950 231 T HN 0.382 nan 8.240 nan 0.000 0.441 232 I N 2.498 122.757 120.570 -0.519 0.000 2.460 232 I HA 0.372 4.542 4.170 0.000 0.000 0.298 232 I C -0.358 175.319 176.117 -0.734 0.000 0.989 232 I CA -0.950 59.992 61.300 -0.597 0.000 1.173 232 I CB 1.458 39.106 38.000 -0.585 0.000 1.338 232 I HN 0.668 nan 8.210 nan 0.000 0.456 233 H N 4.829 123.679 119.070 -0.367 0.000 2.541 233 H HA 0.418 4.974 4.556 0.000 0.000 0.316 233 H C -1.281 173.880 175.328 -0.277 0.000 1.043 233 H CA -0.335 55.575 56.048 -0.230 0.000 1.232 233 H CB 0.750 30.443 29.762 -0.114 0.000 1.406 233 H HN 0.319 nan 8.280 nan 0.000 0.469 234 Y N 1.358 121.728 120.300 0.117 0.000 2.419 234 Y HA 0.313 4.863 4.550 0.000 0.000 0.328 234 Y C 0.309 176.234 175.900 0.043 0.000 1.162 234 Y CA -0.748 57.373 58.100 0.035 0.000 1.174 234 Y CB 1.246 39.703 38.460 -0.005 0.000 1.228 234 Y HN 0.612 nan 8.280 nan 0.000 0.473 235 N N 0.477 119.250 118.700 0.121 0.000 2.258 235 N HA 0.385 5.125 4.740 0.000 0.000 0.299 235 N C -2.021 173.431 175.510 -0.097 0.000 1.047 235 N CA -0.832 52.267 53.050 0.080 0.000 0.814 235 N CB 1.597 40.123 38.487 0.065 0.000 1.413 235 N HN 0.408 nan 8.380 nan 0.000 0.478 236 Y N 1.497 121.842 120.300 0.074 0.000 2.331 236 Y HA 0.304 4.854 4.550 0.000 0.000 0.338 236 Y C 0.615 176.474 175.900 -0.069 0.000 0.976 236 Y CA -0.736 57.374 58.100 0.018 0.000 1.137 236 Y CB 1.258 39.729 38.460 0.018 0.000 1.172 236 Y HN 0.429 nan 8.280 nan 0.000 0.478 237 M N 2.089 121.697 119.600 0.013 0.000 2.475 237 M HA 0.224 4.704 4.480 0.000 0.000 0.261 237 M C -0.702 175.426 176.300 -0.287 0.000 1.177 237 M CA 0.178 55.405 55.300 -0.122 0.000 0.979 237 M CB -0.474 32.084 32.600 -0.071 0.000 1.482 237 M HN 0.532 nan 8.290 nan 0.000 0.484 238 C N -0.596 118.575 119.300 -0.215 0.000 2.985 238 C HA 0.529 4.989 4.460 0.000 0.000 0.314 238 C C -0.381 174.525 174.990 -0.139 0.000 1.215 238 C CA -1.035 57.839 59.018 -0.240 0.000 1.414 238 C CB 1.562 29.308 27.740 0.009 0.000 1.842 238 C HN 0.450 nan 8.230 nan 0.000 0.477 239 Y N 1.393 121.716 120.300 0.039 0.000 2.326 239 Y HA 0.098 4.648 4.550 0.000 0.000 0.333 239 Y C 1.807 177.749 175.900 0.070 0.000 1.240 239 Y CA 0.355 58.495 58.100 0.068 0.000 1.365 239 Y CB 0.853 39.372 38.460 0.098 0.000 1.289 239 Y HN 0.775 nan 8.280 nan 0.000 0.548 240 S N 0.324 116.163 115.700 0.233 0.000 2.400 240 S HA -0.204 4.266 4.470 0.000 0.000 0.232 240 S C 1.886 176.570 174.600 0.139 0.000 1.025 240 S CA 1.623 59.907 58.200 0.140 0.000 0.993 240 S CB -0.372 62.879 63.200 0.086 0.000 0.808 240 S HN 0.799 nan 8.310 nan 0.000 0.478 241 S N -0.337 115.457 115.700 0.157 0.000 2.562 241 S HA 0.092 4.562 4.470 0.000 0.000 0.221 241 S C 0.678 175.350 174.600 0.120 0.000 0.975 241 S CA -0.328 57.931 58.200 0.099 0.000 0.918 241 S CB -0.805 62.418 63.200 0.037 0.000 0.772 241 S HN 0.391 nan 8.310 nan 0.000 0.531 242 C N 4.798 124.216 119.300 0.196 0.000 2.517 242 C HA 0.190 4.650 4.460 0.000 0.000 0.403 242 C C 0.911 175.979 174.990 0.130 0.000 1.467 242 C CA -0.365 58.777 59.018 0.207 0.000 1.542 242 C CB -1.444 26.474 27.740 0.297 0.000 2.482 242 C HN 0.545 nan 8.230 nan 0.000 0.610 243 M N 3.363 123.018 119.600 0.093 0.000 2.239 243 M HA 0.219 4.699 4.480 0.000 0.000 0.348 243 M C 1.432 177.770 176.300 0.064 0.000 1.239 243 M CA 0.931 56.265 55.300 0.056 0.000 1.114 243 M CB -0.571 32.048 32.600 0.032 0.000 1.641 243 M HN 1.072 nan 8.290 nan 0.000 0.453 244 G N 2.199 111.024 108.800 0.043 0.000 2.184 244 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 244 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 244 G C 0.477 175.416 174.900 0.065 0.000 0.975 244 G CA 0.492 45.618 45.100 0.044 0.000 0.642 244 G HN 1.040 nan 8.290 nan 0.000 0.536 245 G N -1.060 107.794 108.800 0.089 0.000 3.387 245 G HA2 0.549 4.509 3.960 0.000 0.000 0.194 245 G HA3 0.549 4.509 3.960 0.000 0.000 0.194 245 G C 1.318 176.300 174.900 0.137 0.000 1.417 245 G CA 0.404 45.579 45.100 0.124 0.000 0.777 245 G HN 0.224 nan 8.290 nan 0.000 0.721 246 M N -0.221 119.489 119.600 0.183 0.000 2.202 246 M HA 0.004 4.484 4.480 0.000 0.000 0.262 246 M C 1.020 177.370 176.300 0.082 0.000 1.063 246 M CA 1.243 56.686 55.300 0.238 0.000 1.097 246 M CB -0.417 32.317 32.600 0.224 0.000 1.382 246 M HN 0.549 nan 8.290 nan 0.000 0.413 247 N N 0.732 119.468 118.700 0.061 0.000 2.725 247 N HA -0.223 4.518 4.740 0.000 0.000 0.251 247 N C -0.330 175.171 175.510 -0.015 0.000 1.031 247 N CA 0.635 53.689 53.050 0.006 0.000 0.720 247 N CB -0.375 38.081 38.487 -0.052 0.000 0.930 247 N HN 0.422 nan 8.380 nan 0.000 0.543 248 R N -3.278 117.237 120.500 0.025 0.000 3.840 248 R HA -0.233 4.107 4.340 0.000 0.000 0.464 248 R C -0.530 175.777 176.300 0.012 0.000 0.986 248 R CA 1.495 57.608 56.100 0.020 0.000 1.305 248 R CB -1.084 29.220 30.300 0.007 0.000 1.950 248 R HN 0.431 nan 8.270 nan 0.000 0.526 249 R N 1.597 122.093 120.500 -0.007 0.000 2.340 249 R HA 0.219 4.559 4.340 0.000 0.000 0.300 249 R C -2.271 174.102 176.300 0.121 0.000 1.069 249 R CA -1.615 54.484 56.100 -0.000 0.000 0.984 249 R CB 0.441 30.605 30.300 -0.227 0.000 1.003 249 R HN -0.116 nan 8.270 nan 0.000 0.459 250 P HA 0.077 nan 4.420 nan 0.000 0.271 250 P C -0.510 176.852 177.300 0.103 0.000 1.218 250 P CA -0.079 63.060 63.100 0.065 0.000 0.780 250 P CB 0.553 32.273 31.700 0.032 0.000 0.901 251 I N -0.977 119.588 120.570 -0.009 0.000 2.957 251 I HA 0.612 4.782 4.170 0.000 0.000 0.310 251 I C -1.105 174.934 176.117 -0.130 0.000 1.063 251 I CA -1.363 59.884 61.300 -0.088 0.000 1.033 251 I CB 1.807 39.692 38.000 -0.192 0.000 1.230 251 I HN 0.034 nan 8.210 nan 0.000 0.447 252 L N 1.924 123.054 121.223 -0.156 0.000 2.342 252 L HA 0.583 4.923 4.340 0.000 0.000 0.271 252 L C -0.352 176.342 176.870 -0.293 0.000 1.008 252 L CA -0.652 54.062 54.840 -0.209 0.000 0.818 252 L CB 2.137 44.113 42.059 -0.138 0.000 1.296 252 L HN 0.647 nan 8.230 nan 0.000 0.427 253 T N 2.997 117.238 114.554 -0.522 0.000 2.767 253 T HA 0.572 4.922 4.350 0.000 0.000 0.284 253 T C -0.133 174.290 174.700 -0.462 0.000 0.973 253 T CA -0.227 61.543 62.100 -0.550 0.000 0.996 253 T CB 0.937 69.299 68.868 -0.843 0.000 0.927 253 T HN 0.257 nan 8.240 nan 0.000 0.456 254 I N 4.465 124.898 120.570 -0.228 0.000 2.339 254 I HA 0.379 4.549 4.170 0.000 0.000 0.290 254 I C -0.430 175.677 176.117 -0.017 0.000 0.994 254 I CA -0.864 60.384 61.300 -0.085 0.000 1.191 254 I CB 1.165 39.138 38.000 -0.046 0.000 1.343 254 I HN 0.334 nan 8.210 nan 0.000 0.458 255 I N 5.082 125.716 120.570 0.106 0.000 2.339 255 I HA 0.286 4.456 4.170 0.000 0.000 0.290 255 I C 0.270 176.520 176.117 0.222 0.000 0.994 255 I CA -0.190 61.226 61.300 0.193 0.000 1.191 255 I CB 1.388 39.597 38.000 0.348 0.000 1.343 255 I HN 0.474 nan 8.210 nan 0.000 0.458 256 T N 6.997 121.608 114.554 0.095 0.000 2.829 256 T HA 0.556 4.906 4.350 0.000 0.000 0.280 256 T C -0.884 173.701 174.700 -0.191 0.000 0.999 256 T CA -0.507 61.591 62.100 -0.003 0.000 0.983 256 T CB 1.197 70.067 68.868 0.004 0.000 0.968 256 T HN 0.361 nan 8.240 nan 0.000 0.446 257 L N 4.779 125.726 121.223 -0.459 0.000 2.276 257 L HA 0.588 4.928 4.340 0.000 0.000 0.286 257 L C -0.211 176.517 176.870 -0.238 0.000 1.061 257 L CA 0.289 54.800 54.840 -0.549 0.000 0.807 257 L CB 0.703 42.158 42.059 -1.006 0.000 1.177 257 L HN 0.727 nan 8.230 nan 0.000 0.429 258 E N 2.179 122.281 120.200 -0.164 0.000 2.288 258 E HA 0.321 4.671 4.350 0.000 0.000 0.268 258 E C -1.260 175.297 176.600 -0.072 0.000 0.885 258 E CA -0.902 55.448 56.400 -0.083 0.000 0.767 258 E CB 1.659 31.321 29.700 -0.064 0.000 1.220 258 E HN 0.704 nan 8.360 nan 0.000 0.427 259 D N 0.042 120.422 120.400 -0.035 0.000 2.414 259 D HA -0.035 4.605 4.640 0.000 0.000 0.251 259 D C 1.008 177.287 176.300 -0.034 0.000 1.252 259 D CA -0.317 53.665 54.000 -0.030 0.000 0.999 259 D CB 0.426 41.227 40.800 0.002 0.000 1.093 259 D HN 0.333 nan 8.370 nan 0.000 0.515 260 S N -1.109 114.572 115.700 -0.030 0.000 2.469 260 S HA -0.142 4.328 4.470 0.000 0.000 0.238 260 S C 1.603 176.190 174.600 -0.022 0.000 0.998 260 S CA 0.841 59.024 58.200 -0.029 0.000 0.957 260 S CB -0.553 62.631 63.200 -0.026 0.000 0.764 260 S HN 0.376 nan 8.310 nan 0.000 0.514 261 S N 0.315 116.005 115.700 -0.016 0.000 2.558 261 S HA 0.442 4.912 4.470 0.000 0.000 0.217 261 S C 1.452 176.043 174.600 -0.015 0.000 0.975 261 S CA 0.408 58.600 58.200 -0.013 0.000 0.912 261 S CB 0.052 63.247 63.200 -0.007 0.000 0.776 261 S HN 1.057 nan 8.310 nan 0.000 0.526 262 G N 2.057 110.846 108.800 -0.018 0.000 2.157 262 G HA2 -0.207 3.753 3.960 0.000 0.000 0.239 262 G HA3 -0.207 3.753 3.960 0.000 0.000 0.239 262 G C -0.222 174.670 174.900 -0.014 0.000 0.982 262 G CA -0.483 44.605 45.100 -0.020 0.000 0.650 262 G HN 0.431 nan 8.290 nan 0.000 0.527 263 N N 0.209 118.905 118.700 -0.007 0.000 2.508 263 N HA 0.346 5.086 4.740 0.000 0.000 0.264 263 N C 0.409 175.928 175.510 0.015 0.000 1.216 263 N CA -0.324 52.728 53.050 0.004 0.000 0.943 263 N CB 1.372 39.866 38.487 0.012 0.000 1.113 263 N HN 0.359 nan 8.380 nan 0.000 0.447 264 L N 2.219 123.457 121.223 0.025 0.000 2.462 264 L HA 0.039 4.379 4.340 0.000 0.000 0.272 264 L C 0.688 177.637 176.870 0.132 0.000 1.166 264 L CA 0.609 55.484 54.840 0.060 0.000 0.880 264 L CB 0.121 42.209 42.059 0.047 0.000 1.142 264 L HN 0.558 nan 8.230 nan 0.000 0.473 265 L N 4.476 125.773 121.223 0.124 0.000 2.717 265 L HA 0.517 4.857 4.340 0.000 0.000 0.239 265 L C 0.801 177.746 176.870 0.126 0.000 1.086 265 L CA 0.253 55.193 54.840 0.166 0.000 0.897 265 L CB 0.288 42.409 42.059 0.103 0.000 1.214 265 L HN 0.792 nan 8.230 nan 0.000 0.508 266 G N 0.155 109.004 108.800 0.080 0.000 2.632 266 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 266 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 266 G C -1.936 173.072 174.900 0.181 0.000 1.465 266 G CA -0.476 44.665 45.100 0.069 0.000 0.824 266 G HN -0.104 nan 8.290 nan 0.000 0.509 267 R N 0.588 121.325 120.500 0.395 0.000 2.604 267 R HA 0.575 4.915 4.340 0.000 0.000 0.270 267 R C -2.311 174.220 176.300 0.385 0.000 1.052 267 R CA -0.622 55.698 56.100 0.367 0.000 0.902 267 R CB 2.539 32.998 30.300 0.266 0.000 1.233 267 R HN 0.590 nan 8.270 nan 0.000 0.455 268 D N 0.395 121.010 120.400 0.359 0.000 2.596 268 D HA 0.553 5.193 4.640 0.000 0.000 0.262 268 D C -1.636 174.810 176.300 0.243 0.000 1.210 268 D CA 0.026 54.182 54.000 0.260 0.000 0.873 268 D CB 2.466 43.374 40.800 0.181 0.000 1.408 268 D HN 0.595 nan 8.370 nan 0.000 0.441 269 S N -0.417 115.435 115.700 0.253 0.000 2.588 269 S HA 0.841 5.311 4.470 0.000 0.000 0.269 269 S C -1.422 173.381 174.600 0.338 0.000 1.157 269 S CA -0.942 57.370 58.200 0.186 0.000 0.824 269 S CB 1.370 64.605 63.200 0.059 0.000 1.126 269 S HN 0.541 nan 8.310 nan 0.000 0.464 270 F N -1.326 118.693 119.950 0.116 0.000 2.665 270 F HA 0.743 5.270 4.527 0.000 0.000 0.308 270 F C -0.665 175.146 175.800 0.018 0.000 1.112 270 F CA -0.997 57.062 58.000 0.098 0.000 0.972 270 F CB 0.979 40.073 39.000 0.156 0.000 1.295 270 F HN 0.841 nan 8.300 nan 0.000 0.440 271 E N 1.435 121.683 120.200 0.079 0.000 2.390 271 E HA 0.572 4.922 4.350 0.000 0.000 0.261 271 E C -1.461 175.097 176.600 -0.070 0.000 1.076 271 E CA -0.515 55.846 56.400 -0.066 0.000 0.905 271 E CB 1.364 31.014 29.700 -0.083 0.000 0.984 271 E HN 0.610 nan 8.360 nan 0.000 0.427 272 V N 4.118 123.915 119.914 -0.196 0.000 2.709 272 V HA 0.419 4.539 4.120 0.000 0.000 0.308 272 V C -0.464 175.439 176.094 -0.318 0.000 1.062 272 V CA -0.759 61.373 62.300 -0.279 0.000 0.901 272 V CB 1.823 33.387 31.823 -0.432 0.000 1.003 272 V HN 0.670 nan 8.190 nan 0.000 0.425 273 R N 3.178 123.447 120.500 -0.386 0.000 2.439 273 R HA 0.720 5.060 4.340 0.000 0.000 0.310 273 R C -1.778 174.454 176.300 -0.113 0.000 0.955 273 R CA -0.409 55.547 56.100 -0.240 0.000 0.853 273 R CB 1.909 32.044 30.300 -0.275 0.000 1.171 273 R HN 0.546 nan 8.270 nan 0.000 0.449 274 V N 5.430 125.327 119.914 -0.028 0.000 2.364 274 V HA 0.396 4.516 4.120 0.000 0.000 0.272 274 V C 0.188 176.443 176.094 0.269 0.000 1.036 274 V CA -0.481 61.864 62.300 0.076 0.000 0.880 274 V CB 0.412 32.258 31.823 0.037 0.000 0.991 274 V HN 0.983 nan 8.190 nan 0.000 0.460 275 C N 2.512 121.998 119.300 0.310 0.000 3.318 275 C HA 0.878 5.338 4.460 0.000 0.000 0.322 275 C C 1.377 176.538 174.990 0.285 0.000 1.398 275 C CA -0.174 59.017 59.018 0.287 0.000 1.339 275 C CB 1.351 29.203 27.740 0.187 0.000 1.668 275 C HN 0.855 nan 8.230 nan 0.000 0.462 276 A N -0.669 122.225 122.820 0.124 0.000 1.929 276 A HA 0.168 4.488 4.320 0.000 0.000 0.216 276 A C 0.947 178.594 177.584 0.104 0.000 1.176 276 A CA 1.607 53.711 52.037 0.111 0.000 0.628 276 A CB -0.630 18.359 19.000 -0.017 0.000 0.816 276 A HN 1.141 nan 8.150 nan 0.000 0.444 277 C N -0.473 118.875 119.300 0.080 0.000 3.188 277 C HA 0.411 4.871 4.460 0.000 0.000 0.230 277 C C -1.798 173.222 174.990 0.050 0.000 1.239 277 C CA -0.922 58.129 59.018 0.055 0.000 1.494 277 C CB 0.457 28.210 27.740 0.022 0.000 1.798 277 C HN 0.350 nan 8.230 nan 0.000 0.458 278 P HA -0.098 nan 4.420 nan 0.000 0.216 278 P C 1.737 178.979 177.300 -0.097 0.000 1.150 278 P CA 1.785 64.937 63.100 0.085 0.000 0.837 278 P CB 0.223 32.016 31.700 0.155 0.000 0.786 279 G N 0.207 108.969 108.800 -0.063 0.000 2.433 279 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 279 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 279 G C 1.743 176.551 174.900 -0.153 0.000 1.186 279 G CA 0.852 45.888 45.100 -0.107 0.000 0.779 279 G HN 0.237 nan 8.290 nan 0.000 0.543 280 R N 0.381 120.820 120.500 -0.101 0.000 2.081 280 R HA -0.095 4.245 4.340 0.000 0.000 0.235 280 R C 1.978 178.191 176.300 -0.145 0.000 1.131 280 R CA 1.921 57.963 56.100 -0.097 0.000 0.960 280 R CB -0.378 29.892 30.300 -0.050 0.000 0.856 280 R HN 0.193 nan 8.270 nan 0.000 0.436 281 D N 0.031 120.334 120.400 -0.162 0.000 2.117 281 D HA -0.163 4.477 4.640 0.000 0.000 0.198 281 D C 1.929 177.934 176.300 -0.492 0.000 0.982 281 D CA 1.061 54.958 54.000 -0.172 0.000 0.828 281 D CB -0.253 40.569 40.800 0.036 0.000 0.967 281 D HN 0.292 nan 8.370 nan 0.000 0.464 282 R N 0.770 120.674 120.500 -0.992 0.000 2.073 282 R HA -0.061 4.279 4.340 0.000 0.000 0.234 282 R C 2.239 178.256 176.300 -0.473 0.000 1.134 282 R CA 1.067 56.438 56.100 -1.214 0.000 0.952 282 R CB 0.053 29.719 30.300 -1.058 0.000 0.850 282 R HN 0.051 nan 8.270 nan 0.000 0.433 283 R N -0.595 119.718 120.500 -0.311 0.000 2.091 283 R HA -0.107 4.233 4.340 0.000 0.000 0.238 283 R C 2.250 178.476 176.300 -0.124 0.000 1.136 283 R CA 2.192 58.190 56.100 -0.170 0.000 0.959 283 R CB -0.352 29.875 30.300 -0.122 0.000 0.856 283 R HN 0.321 nan 8.270 nan 0.000 0.437 284 T N 0.653 115.134 114.554 -0.121 0.000 2.737 284 T HA -0.119 4.231 4.350 0.000 0.000 0.265 284 T C 1.512 176.187 174.700 -0.042 0.000 1.038 284 T CA 1.296 63.357 62.100 -0.065 0.000 1.144 284 T CB -0.093 68.748 68.868 -0.045 0.000 0.866 284 T HN 0.383 nan 8.240 nan 0.000 0.434 285 E N 0.900 121.077 120.200 -0.040 0.000 2.150 285 E HA -0.111 4.239 4.350 0.000 0.000 0.193 285 E C 2.312 178.915 176.600 0.005 0.000 0.985 285 E CA 0.802 57.217 56.400 0.026 0.000 0.814 285 E CB -0.078 29.711 29.700 0.148 0.000 0.752 285 E HN 0.599 nan 8.360 nan 0.000 0.466 286 E N 0.708 120.884 120.200 -0.039 0.000 2.106 286 E HA -0.189 4.161 4.350 0.000 0.000 0.192 286 E C 1.995 178.578 176.600 -0.028 0.000 0.984 286 E CA 0.757 57.135 56.400 -0.037 0.000 0.806 286 E CB 0.062 29.722 29.700 -0.066 0.000 0.750 286 E HN 0.062 nan 8.360 nan 0.000 0.458 287 E N 1.315 121.495 120.200 -0.034 0.000 2.077 287 E HA -0.163 4.187 4.350 0.000 0.000 0.193 287 E C 1.669 178.261 176.600 -0.013 0.000 0.989 287 E CA 1.129 57.514 56.400 -0.024 0.000 0.800 287 E CB -0.122 29.561 29.700 -0.028 0.000 0.746 287 E HN 0.102 nan 8.360 nan 0.000 0.452 288 N N 0.163 118.857 118.700 -0.009 0.000 2.104 288 N HA -0.168 4.572 4.740 0.000 0.000 0.190 288 N C 1.698 177.209 175.510 0.002 0.000 1.024 288 N CA 1.108 54.158 53.050 -0.000 0.000 0.853 288 N CB -0.495 37.996 38.487 0.008 0.000 1.008 288 N HN 0.216 nan 8.380 nan 0.000 0.424 289 L N 1.183 122.408 121.223 0.003 0.000 2.083 289 L HA -0.039 4.301 4.340 0.000 0.000 0.209 289 L C 1.008 177.877 176.870 -0.001 0.000 1.083 289 L CA 1.257 56.099 54.840 0.003 0.000 0.752 289 L CB -0.223 41.838 42.059 0.004 0.000 0.899 289 L HN 0.035 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.497 120.500 -0.005 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 290 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535