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 2vuk_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPCEPPEV 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 0.000 174.606 174.600 0.009 0.000 1.055 96 S CA 0.000 58.204 58.200 0.006 0.000 1.107 96 S CB 0.000 63.207 63.200 0.012 0.000 0.593 97 V N 3.583 123.498 119.914 0.003 0.000 2.569 97 V HA 0.489 4.609 4.120 0.000 0.000 0.301 97 V C -2.791 173.299 176.094 -0.005 0.000 1.044 97 V CA -1.643 60.659 62.300 0.004 0.000 0.874 97 V CB 1.329 33.159 31.823 0.011 0.000 1.002 97 V HN 0.123 nan 8.190 nan 0.000 0.424 98 P HA 0.214 nan 4.420 nan 0.000 0.268 98 P C -0.027 177.268 177.300 -0.007 0.000 1.205 98 P CA 0.199 63.290 63.100 -0.014 0.000 0.771 98 P CB 0.584 32.271 31.700 -0.022 0.000 0.858 99 S N 1.203 116.900 115.700 -0.005 0.000 2.572 99 S HA 0.057 4.527 4.470 0.000 0.000 0.279 99 S C 0.668 175.277 174.600 0.014 0.000 1.341 99 S CA -0.268 57.933 58.200 0.002 0.000 1.043 99 S CB 0.177 63.375 63.200 -0.005 0.000 0.887 99 S HN 0.580 nan 8.310 nan 0.000 0.516 100 Q N 1.521 121.335 119.800 0.022 0.000 2.135 100 Q HA 0.345 4.685 4.340 0.000 0.000 0.222 100 Q C -0.331 175.705 176.000 0.059 0.000 0.808 100 Q CA -0.635 55.189 55.803 0.035 0.000 1.049 100 Q CB 0.031 28.782 28.738 0.021 0.000 1.168 100 Q HN 0.403 nan 8.270 nan 0.000 0.483 101 K N 2.077 122.512 120.400 0.058 0.000 2.416 101 K HA 0.111 4.431 4.320 0.000 0.000 0.283 101 K C -0.644 176.034 176.600 0.130 0.000 1.037 101 K CA 0.263 56.594 56.287 0.074 0.000 0.995 101 K CB 0.728 33.254 32.500 0.044 0.000 0.938 101 K HN 0.028 nan 8.250 nan 0.000 0.475 102 T N 5.057 119.695 114.554 0.140 0.000 2.902 102 T HA 0.040 4.390 4.350 0.000 0.000 0.301 102 T C -1.060 173.793 174.700 0.255 0.000 1.012 102 T CA 0.472 62.680 62.100 0.180 0.000 1.151 102 T CB -0.117 68.834 68.868 0.138 0.000 0.946 102 T HN 0.477 nan 8.240 nan 0.000 0.542 103 Y N 2.428 122.800 120.300 0.120 0.000 2.301 103 Y HA 0.261 4.811 4.550 0.000 0.000 0.325 103 Y C 0.696 176.693 175.900 0.161 0.000 1.103 103 Y CA -0.930 57.237 58.100 0.112 0.000 1.182 103 Y CB 0.991 39.506 38.460 0.092 0.000 1.139 103 Y HN 0.645 nan 8.280 nan 0.000 0.443 104 Q N 4.138 123.848 119.800 -0.150 0.000 2.172 104 Q HA 0.202 4.542 4.340 0.000 0.000 0.200 104 Q C 1.087 176.855 176.000 -0.385 0.000 0.964 104 Q CA 1.002 56.718 55.803 -0.145 0.000 0.855 104 Q CB 0.144 28.845 28.738 -0.062 0.000 0.918 104 Q HN 1.066 nan 8.270 nan 0.000 0.444 105 G N 0.350 108.591 108.800 -0.930 0.000 2.750 105 G HA2 -0.301 3.659 3.960 0.000 0.000 0.228 105 G HA3 -0.301 3.659 3.960 0.000 0.000 0.228 105 G C 0.448 175.135 174.900 -0.355 0.000 1.367 105 G CA -0.048 44.540 45.100 -0.853 0.000 0.871 105 G HN 0.248 nan 8.290 nan 0.000 0.560 106 S N -0.735 114.754 115.700 -0.352 0.000 2.442 106 S HA -0.056 4.414 4.470 0.000 0.000 0.236 106 S C 1.601 175.859 174.600 -0.569 0.000 1.007 106 S CA 2.312 60.224 58.200 -0.479 0.000 0.965 106 S CB -0.215 62.580 63.200 -0.675 0.000 0.773 106 S HN 0.516 nan 8.310 nan 0.000 0.504 107 Y N 0.629 120.913 120.300 -0.026 0.000 2.457 107 Y HA 0.379 4.929 4.550 0.000 0.000 0.263 107 Y C 1.604 177.533 175.900 0.048 0.000 1.164 107 Y CA -0.502 57.608 58.100 0.017 0.000 1.274 107 Y CB -0.388 38.087 38.460 0.026 0.000 1.097 107 Y HN 0.235 nan 8.280 nan 0.000 0.523 108 G N 1.094 109.943 108.800 0.081 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 -0.150 174.842 174.900 0.152 0.000 1.059 108 G CA -0.161 44.985 45.100 0.077 0.000 0.982 108 G HN 0.327 nan 8.290 nan 0.000 0.505 109 F N 2.288 122.253 119.950 0.026 0.000 2.495 109 F HA 0.651 5.178 4.527 0.000 0.000 0.365 109 F C 0.804 176.638 175.800 0.058 0.000 1.090 109 F CA -0.472 57.561 58.000 0.055 0.000 1.235 109 F CB 0.589 39.614 39.000 0.042 0.000 1.119 109 F HN 0.592 nan 8.300 nan 0.000 0.562 110 R N 6.232 126.309 120.500 -0.705 0.000 2.690 110 R HA 0.442 4.782 4.340 0.000 0.000 0.269 110 R C -2.209 173.765 176.300 -0.543 0.000 1.037 110 R CA -0.883 54.872 56.100 -0.574 0.000 0.877 110 R CB 0.583 30.762 30.300 -0.202 0.000 1.255 110 R HN 0.735 nan 8.270 nan 0.000 0.467 111 L N 0.241 121.245 121.223 -0.365 0.000 2.439 111 L HA 0.797 5.137 4.340 0.000 0.000 0.259 111 L C 0.796 177.544 176.870 -0.204 0.000 1.129 111 L CA -0.591 54.068 54.840 -0.302 0.000 0.803 111 L CB 1.424 43.299 42.059 -0.308 0.000 1.161 111 L HN 0.935 nan 8.230 nan 0.000 0.462 112 G N 0.211 108.804 108.800 -0.345 0.000 2.659 112 G HA2 0.704 4.664 3.960 0.000 0.000 0.296 112 G HA3 0.704 4.664 3.960 0.000 0.000 0.296 112 G C -1.735 172.739 174.900 -0.708 0.000 1.369 112 G CA -0.306 44.658 45.100 -0.227 0.000 0.937 112 G HN 0.253 nan 8.290 nan 0.000 0.485 113 F N -0.032 119.752 119.950 -0.276 0.000 2.576 113 F HA 0.547 5.074 4.527 0.000 0.000 0.313 113 F C 0.538 176.176 175.800 -0.270 0.000 1.078 113 F CA -0.874 56.914 58.000 -0.353 0.000 0.921 113 F CB 2.019 40.586 39.000 -0.722 0.000 1.232 113 F HN 0.213 nan 8.300 nan 0.000 0.459 114 L N 2.154 123.377 121.223 -0.001 0.000 2.474 114 L HA 0.189 4.529 4.340 0.000 0.000 0.259 114 L C 0.051 176.806 176.870 -0.191 0.000 1.232 114 L CA -0.412 54.410 54.840 -0.030 0.000 0.821 114 L CB 0.233 42.333 42.059 0.067 0.000 1.108 114 L HN 0.529 nan 8.230 nan 0.000 0.495 115 H N 0.511 119.662 119.070 0.136 0.000 2.643 115 H HA 0.182 4.738 4.556 0.000 0.000 0.259 115 H C 0.083 175.468 175.328 0.095 0.000 1.298 115 H CA -0.233 55.887 56.048 0.120 0.000 1.301 115 H CB 1.038 30.854 29.762 0.091 0.000 1.422 115 H HN 0.554 nan 8.280 nan 0.000 0.521 116 S N 1.498 117.280 115.700 0.137 0.000 2.558 116 S HA 0.172 4.642 4.470 0.000 0.000 0.217 116 S C 1.362 176.013 174.600 0.085 0.000 0.975 116 S CA 0.306 58.572 58.200 0.109 0.000 0.912 116 S CB 0.518 63.780 63.200 0.103 0.000 0.776 116 S HN 0.999 nan 8.310 nan 0.000 0.526 117 G N 1.578 110.427 108.800 0.083 0.000 2.760 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 117 G C 0.149 175.057 174.900 0.013 0.000 1.359 117 G CA -0.109 45.019 45.100 0.047 0.000 0.861 117 G HN 0.651 nan 8.290 nan 0.000 0.541 118 T N -2.341 112.207 114.554 -0.011 0.000 3.296 118 T HA 0.735 5.085 4.350 0.000 0.000 0.285 118 T C 0.905 175.586 174.700 -0.031 0.000 1.014 118 T CA 1.280 63.353 62.100 -0.044 0.000 0.920 118 T CB 0.388 69.207 68.868 -0.082 0.000 1.143 118 T HN 2.235 nan 8.240 nan 0.000 0.522 119 A N 2.391 125.207 122.820 -0.008 0.000 2.520 119 A HA 0.336 4.656 4.320 0.000 0.000 0.235 119 A C 1.642 179.224 177.584 -0.003 0.000 1.065 119 A CA -0.062 51.974 52.037 -0.002 0.000 0.764 119 A CB 0.296 19.302 19.000 0.010 0.000 1.002 119 A HN 0.714 nan 8.150 nan 0.000 0.502 120 K N 0.817 121.215 120.400 -0.003 0.000 2.281 120 K HA -0.144 4.176 4.320 0.000 0.000 0.203 120 K C 1.364 177.973 176.600 0.016 0.000 1.046 120 K CA 1.896 58.184 56.287 0.001 0.000 0.938 120 K CB -0.254 32.247 32.500 0.001 0.000 0.737 120 K HN 0.648 nan 8.250 nan 0.000 0.458 121 S N 0.458 116.170 115.700 0.020 0.000 2.527 121 S HA 0.044 4.514 4.470 0.000 0.000 0.222 121 S C 0.880 175.503 174.600 0.039 0.000 0.985 121 S CA -0.364 57.854 58.200 0.030 0.000 0.921 121 S CB -0.113 63.103 63.200 0.027 0.000 0.772 121 S HN 0.156 nan 8.310 nan 0.000 0.529 122 V N 3.713 123.649 119.914 0.037 0.000 2.673 122 V HA 0.139 4.259 4.120 0.000 0.000 0.303 122 V C 1.732 177.867 176.094 0.068 0.000 1.046 122 V CA 1.205 63.535 62.300 0.050 0.000 1.126 122 V CB 1.118 32.967 31.823 0.044 0.000 0.934 122 V HN 0.733 nan 8.190 nan 0.000 0.487 123 T N 1.778 116.381 114.554 0.082 0.000 3.037 123 T HA 0.160 4.510 4.350 0.000 0.000 0.251 123 T C 0.364 175.139 174.700 0.125 0.000 1.079 123 T CA 0.414 62.573 62.100 0.099 0.000 1.067 123 T CB -0.030 68.893 68.868 0.090 0.000 0.948 123 T HN 0.698 nan 8.240 nan 0.000 0.496 124 C N 1.284 120.662 119.300 0.130 0.000 2.871 124 C HA 0.735 5.195 4.460 0.000 0.000 0.378 124 C C -1.037 174.048 174.990 0.157 0.000 1.052 124 C CA -0.119 58.996 59.018 0.162 0.000 1.250 124 C CB 0.790 28.637 27.740 0.178 0.000 1.689 124 C HN 0.514 nan 8.230 nan 0.000 0.506 125 T N 4.128 118.793 114.554 0.185 0.000 2.982 125 T HA 0.564 4.914 4.350 0.000 0.000 0.321 125 T C -2.005 172.827 174.700 0.221 0.000 1.229 125 T CA -0.191 62.007 62.100 0.163 0.000 1.044 125 T CB 1.273 70.188 68.868 0.078 0.000 1.184 125 T HN 0.774 nan 8.240 nan 0.000 0.477 126 Y N 3.170 123.479 120.300 0.015 0.000 2.341 126 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 126 Y C -0.093 175.774 175.900 -0.055 0.000 1.014 126 Y CA -0.701 57.335 58.100 -0.108 0.000 1.111 126 Y CB 1.774 40.029 38.460 -0.343 0.000 1.194 126 Y HN 0.541 nan 8.280 nan 0.000 0.462 127 S N 8.184 123.391 115.700 -0.822 0.000 2.461 127 S HA 0.378 4.848 4.470 0.000 0.000 0.322 127 S C -2.135 171.915 174.600 -0.917 0.000 1.063 127 S CA -1.705 56.142 58.200 -0.588 0.000 1.120 127 S CB 0.944 64.046 63.200 -0.163 0.000 0.968 127 S HN 0.638 nan 8.310 nan 0.000 0.467 128 P HA -0.008 nan 4.420 nan 0.000 0.217 128 P C 1.387 178.612 177.300 -0.125 0.000 1.150 128 P CA 1.132 64.110 63.100 -0.204 0.000 0.832 128 P CB 0.083 31.818 31.700 0.058 0.000 0.787 129 A N -0.822 121.935 122.820 -0.105 0.000 1.972 129 A HA -0.124 4.196 4.320 0.000 0.000 0.219 129 A C 1.979 179.531 177.584 -0.053 0.000 1.169 129 A CA 1.447 53.453 52.037 -0.052 0.000 0.635 129 A CB -1.462 17.515 19.000 -0.038 0.000 0.810 129 A HN 0.170 nan 8.150 nan 0.000 0.446 130 L N -1.517 119.650 121.223 -0.093 0.000 2.616 130 L HA 0.129 4.469 4.340 0.000 0.000 0.229 130 L C 0.661 177.480 176.870 -0.085 0.000 1.110 130 L CA 0.151 54.955 54.840 -0.059 0.000 0.884 130 L CB -0.220 41.835 42.059 -0.007 0.000 1.115 130 L HN 0.470 nan 8.230 nan 0.000 0.481 131 N N 2.150 120.762 118.700 -0.147 0.000 2.686 131 N HA -0.267 4.473 4.740 0.000 0.000 0.261 131 N C -0.271 175.213 175.510 -0.043 0.000 1.001 131 N CA 0.829 53.853 53.050 -0.043 0.000 0.764 131 N CB -0.632 37.922 38.487 0.111 0.000 0.898 131 N HN 0.457 nan 8.380 nan 0.000 0.544 132 K N 0.881 121.108 120.400 -0.289 0.000 2.535 132 K HA 0.473 4.793 4.320 0.000 0.000 0.250 132 K C -1.416 175.022 176.600 -0.269 0.000 0.948 132 K CA -0.924 55.227 56.287 -0.226 0.000 0.796 132 K CB 0.860 33.172 32.500 -0.315 0.000 1.216 132 K HN 0.124 nan 8.250 nan 0.000 0.432 133 L N 4.800 125.962 121.223 -0.101 0.000 2.289 133 L HA 0.533 4.873 4.340 0.000 0.000 0.285 133 L C -1.603 175.150 176.870 -0.195 0.000 1.049 133 L CA 0.093 54.934 54.840 0.001 0.000 0.804 133 L CB 0.462 42.591 42.059 0.116 0.000 1.195 133 L HN 0.505 nan 8.230 nan 0.000 0.428 134 F N 4.641 124.587 119.950 -0.006 0.000 2.444 134 F HA 0.612 5.139 4.527 0.000 0.000 0.342 134 F C 0.207 176.025 175.800 0.029 0.000 1.121 134 F CA -0.516 57.481 58.000 -0.004 0.000 0.997 134 F CB 1.364 40.358 39.000 -0.009 0.000 1.130 134 F HN 0.688 nan 8.300 nan 0.000 0.454 135 C N 0.959 120.361 119.300 0.171 0.000 3.173 135 C HA 0.664 5.124 4.460 0.000 0.000 0.310 135 C C -0.777 174.303 174.990 0.151 0.000 1.306 135 C CA -1.124 57.989 59.018 0.158 0.000 1.426 135 C CB 1.239 29.069 27.740 0.151 0.000 1.800 135 C HN 0.847 nan 8.230 nan 0.000 0.470 136 Q N 0.647 120.536 119.800 0.148 0.000 2.312 136 Q HA 0.451 4.791 4.340 0.000 0.000 0.236 136 Q C -0.297 175.738 176.000 0.057 0.000 0.965 136 Q CA -0.629 55.259 55.803 0.142 0.000 0.894 136 Q CB 0.978 29.797 28.738 0.135 0.000 1.225 136 Q HN 0.714 nan 8.270 nan 0.000 0.478 137 L N 1.651 122.827 121.223 -0.078 0.000 2.559 137 L HA 0.063 4.403 4.340 0.000 0.000 0.274 137 L C 0.303 177.115 176.870 -0.097 0.000 1.205 137 L CA 1.546 56.224 54.840 -0.271 0.000 0.907 137 L CB -0.208 41.432 42.059 -0.698 0.000 1.153 137 L HN 0.856 nan 8.230 nan 0.000 0.490 138 A N 2.703 125.493 122.820 -0.050 0.000 2.847 138 A HA -0.201 4.119 4.320 0.000 0.000 0.263 138 A C 0.625 178.235 177.584 0.043 0.000 1.391 138 A CA 1.302 53.337 52.037 -0.003 0.000 0.866 138 A CB -2.127 16.852 19.000 -0.035 0.000 1.057 138 A HN 0.625 nan 8.150 nan 0.000 0.673 139 K N 0.324 120.772 120.400 0.080 0.000 2.095 139 K HA 0.513 4.833 4.320 0.000 0.000 0.252 139 K C 0.277 176.956 176.600 0.132 0.000 0.977 139 K CA -0.266 56.077 56.287 0.092 0.000 0.900 139 K CB 0.667 33.225 32.500 0.097 0.000 1.060 139 K HN 0.301 nan 8.250 nan 0.000 0.449 140 T N 1.368 115.987 114.554 0.109 0.000 2.867 140 T HA 0.035 4.385 4.350 0.000 0.000 0.297 140 T C -0.012 174.809 174.700 0.201 0.000 0.989 140 T CA 0.135 62.316 62.100 0.134 0.000 1.159 140 T CB -0.324 68.582 68.868 0.063 0.000 0.928 140 T HN 0.415 nan 8.240 nan 0.000 0.538 141 C N 7.729 127.192 119.300 0.271 0.000 2.301 141 C HA 0.380 4.840 4.460 0.000 0.000 0.313 141 C C -2.297 172.861 174.990 0.280 0.000 1.121 141 C CA -1.851 57.357 59.018 0.317 0.000 1.507 141 C CB 0.076 28.098 27.740 0.469 0.000 1.975 141 C HN 0.622 nan 8.230 nan 0.000 0.425 142 P HA 0.277 nan 4.420 nan 0.000 0.276 142 P C -0.636 176.643 177.300 -0.034 0.000 1.253 142 P CA 0.183 63.334 63.100 0.085 0.000 0.766 142 P CB 0.709 32.480 31.700 0.119 0.000 0.845 143 V N 5.029 124.852 119.914 -0.151 0.000 2.444 143 V HA 0.244 4.364 4.120 0.000 0.000 0.294 143 V C 0.188 176.072 176.094 -0.350 0.000 1.022 143 V CA -0.593 61.519 62.300 -0.313 0.000 0.850 143 V CB 1.461 33.258 31.823 -0.044 0.000 0.992 143 V HN 0.452 nan 8.190 nan 0.000 0.426 144 Q N 4.358 123.896 119.800 -0.437 0.000 2.259 144 Q HA 0.666 5.006 4.340 0.000 0.000 0.246 144 Q C -1.085 174.716 176.000 -0.331 0.000 0.920 144 Q CA -0.394 55.192 55.803 -0.361 0.000 0.895 144 Q CB 1.834 30.428 28.738 -0.240 0.000 1.220 144 Q HN 0.585 nan 8.270 nan 0.000 0.439 145 L N 1.882 122.882 121.223 -0.371 0.000 2.333 145 L HA 0.510 4.850 4.340 0.000 0.000 0.280 145 L C -1.193 175.446 176.870 -0.383 0.000 1.004 145 L CA -0.648 54.054 54.840 -0.230 0.000 0.820 145 L CB 0.817 42.862 42.059 -0.023 0.000 1.247 145 L HN 0.557 nan 8.230 nan 0.000 0.416 146 W N 3.477 124.670 121.300 -0.178 0.000 2.702 146 W HA 0.698 5.358 4.660 0.000 0.000 0.331 146 W C -0.552 175.945 176.519 -0.037 0.000 1.049 146 W CA -0.685 56.595 57.345 -0.109 0.000 1.230 146 W CB 2.155 31.530 29.460 -0.142 0.000 1.408 146 W HN 0.209 nan 8.180 nan 0.000 0.492 147 V N -1.064 118.994 119.914 0.241 0.000 3.078 147 V HA 0.512 4.632 4.120 0.000 0.000 0.311 147 V C -0.262 175.948 176.094 0.194 0.000 1.138 147 V CA -0.839 61.596 62.300 0.225 0.000 1.007 147 V CB 2.468 34.417 31.823 0.210 0.000 1.045 147 V HN 0.558 nan 8.190 nan 0.000 0.432 148 D N 1.297 121.798 120.400 0.168 0.000 2.271 148 D HA 0.148 4.788 4.640 0.000 0.000 0.206 148 D C 0.882 177.256 176.300 0.124 0.000 0.967 148 D CA 1.501 55.576 54.000 0.126 0.000 0.867 148 D CB 0.729 41.580 40.800 0.084 0.000 0.960 148 D HN 0.877 nan 8.370 nan 0.000 0.509 149 S N -1.215 114.588 115.700 0.171 0.000 2.588 149 S HA 0.433 4.903 4.470 0.000 0.000 0.275 149 S C -0.443 174.269 174.600 0.186 0.000 1.130 149 S CA -0.846 57.460 58.200 0.176 0.000 0.855 149 S CB 2.032 65.349 63.200 0.196 0.000 1.116 149 S HN -0.180 nan 8.310 nan 0.000 0.472 150 T N 4.302 118.914 114.554 0.097 0.000 2.779 150 T HA 0.409 4.759 4.350 0.000 0.000 0.296 150 T C -2.059 172.530 174.700 -0.184 0.000 0.938 150 T CA -0.471 61.615 62.100 -0.023 0.000 1.119 150 T CB 0.098 68.952 68.868 -0.024 0.000 0.891 150 T HN 0.556 nan 8.240 nan 0.000 0.526 151 P HA 0.342 nan 4.420 nan 0.000 0.276 151 P C -2.723 174.319 177.300 -0.429 0.000 1.252 151 P CA -1.778 60.748 63.100 -0.956 0.000 0.802 151 P CB -0.247 30.901 31.700 -0.919 0.000 1.035 152 P HA 0.218 nan 4.420 nan 0.000 0.270 152 P C -2.336 174.887 177.300 -0.129 0.000 1.223 152 P CA -0.889 62.121 63.100 -0.150 0.000 0.785 152 P CB -1.284 30.367 31.700 -0.082 0.000 0.923 153 P HA 0.135 nan 4.420 nan 0.000 0.268 153 P C 0.868 178.126 177.300 -0.070 0.000 1.204 153 P CA 1.062 64.118 63.100 -0.073 0.000 0.768 153 P CB 0.181 31.850 31.700 -0.051 0.000 0.842 154 G N 1.237 109.994 108.800 -0.072 0.000 2.195 154 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 154 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 154 G C 0.371 175.224 174.900 -0.078 0.000 0.990 154 G CA -0.118 44.944 45.100 -0.064 0.000 0.639 154 G HN 0.591 nan 8.290 nan 0.000 0.514 155 T N 2.273 116.763 114.554 -0.106 0.000 2.930 155 T HA 0.540 4.890 4.350 0.000 0.000 0.306 155 T C 0.666 175.296 174.700 -0.117 0.000 1.045 155 T CA 0.322 62.344 62.100 -0.129 0.000 1.134 155 T CB 0.895 69.647 68.868 -0.193 0.000 0.961 155 T HN 0.469 nan 8.240 nan 0.000 0.545 156 R N 0.950 121.382 120.500 -0.115 0.000 2.888 156 R HA 0.741 5.081 4.340 0.000 0.000 0.264 156 R C -1.505 174.725 176.300 -0.116 0.000 1.045 156 R CA -0.965 55.075 56.100 -0.100 0.000 0.962 156 R CB 1.940 32.194 30.300 -0.077 0.000 1.210 156 R HN 0.338 nan 8.270 nan 0.000 0.479 157 V N 1.651 121.515 119.914 -0.083 0.000 2.443 157 V HA 0.434 4.554 4.120 0.000 0.000 0.293 157 V C -0.349 175.746 176.094 0.000 0.000 1.021 157 V CA -0.779 61.488 62.300 -0.055 0.000 0.848 157 V CB 1.690 33.512 31.823 -0.002 0.000 0.998 157 V HN 0.599 nan 8.190 nan 0.000 0.424 158 R N 3.171 123.675 120.500 0.006 0.000 2.589 158 R HA 0.863 5.203 4.340 0.000 0.000 0.293 158 R C -0.607 175.722 176.300 0.048 0.000 0.963 158 R CA -0.353 55.759 56.100 0.019 0.000 0.905 158 R CB 1.856 32.151 30.300 -0.010 0.000 1.144 158 R HN 0.820 nan 8.270 nan 0.000 0.459 159 A N 4.790 127.627 122.820 0.028 0.000 2.355 159 A HA 0.638 4.958 4.320 0.000 0.000 0.317 159 A C -1.064 176.475 177.584 -0.076 0.000 1.094 159 A CA -0.760 51.239 52.037 -0.063 0.000 0.764 159 A CB 1.521 20.372 19.000 -0.248 0.000 1.230 159 A HN 0.794 nan 8.150 nan 0.000 0.448 160 M N 2.276 121.815 119.600 -0.102 0.000 2.421 160 M HA 0.677 5.157 4.480 0.000 0.000 0.287 160 M C -1.173 175.046 176.300 -0.134 0.000 1.183 160 M CA -0.494 54.750 55.300 -0.094 0.000 0.916 160 M CB 2.068 34.628 32.600 -0.066 0.000 1.701 160 M HN 0.951 nan 8.290 nan 0.000 0.470 161 A N 4.694 127.430 122.820 -0.139 0.000 2.324 161 A HA 0.887 5.207 4.320 0.000 0.000 0.330 161 A C -0.927 176.529 177.584 -0.214 0.000 1.165 161 A CA -0.751 51.181 52.037 -0.176 0.000 0.813 161 A CB 0.668 19.575 19.000 -0.155 0.000 1.197 161 A HN 0.916 nan 8.150 nan 0.000 0.484 162 I N -2.045 118.389 120.570 -0.227 0.000 2.969 162 I HA 0.637 4.807 4.170 0.000 0.000 0.307 162 I C -1.319 174.641 176.117 -0.262 0.000 1.149 162 I CA -1.133 60.036 61.300 -0.219 0.000 1.008 162 I CB 1.540 39.484 38.000 -0.093 0.000 1.232 162 I HN 0.534 nan 8.210 nan 0.000 0.435 163 Y N 2.321 122.613 120.300 -0.013 0.000 2.411 163 Y HA 0.179 4.729 4.550 0.000 0.000 0.333 163 Y C 1.484 177.390 175.900 0.010 0.000 1.186 163 Y CA 0.020 58.122 58.100 0.004 0.000 1.381 163 Y CB 0.964 39.454 38.460 0.050 0.000 1.273 163 Y HN 0.645 nan 8.280 nan 0.000 0.546 164 K N 1.459 121.958 120.400 0.165 0.000 2.116 164 K HA -0.063 4.258 4.320 0.000 0.000 0.203 164 K C -0.183 176.478 176.600 0.102 0.000 1.052 164 K CA 0.715 57.055 56.287 0.088 0.000 0.952 164 K CB 0.158 32.687 32.500 0.049 0.000 0.729 164 K HN 0.732 nan 8.250 nan 0.000 0.446 165 Q N 0.844 120.735 119.800 0.151 0.000 2.304 165 Q HA 0.009 4.349 4.340 0.000 0.000 0.260 165 Q C 1.029 177.073 176.000 0.075 0.000 0.965 165 Q CA -0.108 55.760 55.803 0.109 0.000 0.898 165 Q CB 1.579 30.413 28.738 0.159 0.000 1.196 165 Q HN 0.298 nan 8.270 nan 0.000 0.402 166 S N 2.105 117.817 115.700 0.019 0.000 2.387 166 S HA -0.268 4.202 4.470 0.000 0.000 0.230 166 S C 1.580 176.150 174.600 -0.050 0.000 1.035 166 S CA 1.461 59.660 58.200 -0.002 0.000 1.014 166 S CB -0.155 63.037 63.200 -0.013 0.000 0.836 166 S HN 0.793 nan 8.310 nan 0.000 0.466 167 Q N 0.635 120.347 119.800 -0.147 0.000 2.488 167 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 167 Q C 0.620 176.378 176.000 -0.405 0.000 0.967 167 Q CA 1.186 56.823 55.803 -0.278 0.000 0.926 167 Q CB -0.567 27.949 28.738 -0.369 0.000 0.992 167 Q HN 0.762 nan 8.270 nan 0.000 0.506 168 H N -0.852 118.205 119.070 -0.021 0.000 3.058 168 H HA 0.295 4.851 4.556 0.000 0.000 0.266 168 H C 1.328 176.707 175.328 0.085 0.000 1.135 168 H CA -0.182 55.836 56.048 -0.051 0.000 1.174 168 H CB 0.386 30.014 29.762 -0.225 0.000 1.581 168 H HN 0.180 nan 8.280 nan 0.000 0.553 169 M N 1.233 120.936 119.600 0.171 0.000 2.279 169 M HA -0.122 4.358 4.480 0.000 0.000 0.264 169 M C 1.941 178.320 176.300 0.131 0.000 1.062 169 M CA 1.691 57.089 55.300 0.163 0.000 1.099 169 M CB 0.053 32.706 32.600 0.088 0.000 1.394 169 M HN 0.189 nan 8.290 nan 0.000 0.426 170 T N -2.859 111.758 114.554 0.104 0.000 3.113 170 T HA 0.017 4.367 4.350 0.000 0.000 0.256 170 T C 0.549 175.315 174.700 0.109 0.000 1.131 170 T CA -0.036 62.115 62.100 0.084 0.000 1.074 170 T CB -0.234 68.668 68.868 0.057 0.000 0.944 170 T HN 0.434 nan 8.240 nan 0.000 0.516 171 E N 1.489 121.790 120.200 0.168 0.000 2.289 171 E HA 0.352 4.702 4.350 0.000 0.000 0.278 171 E C -0.693 176.027 176.600 0.199 0.000 1.032 171 E CA -0.626 55.885 56.400 0.184 0.000 0.854 171 E CB 1.076 30.892 29.700 0.193 0.000 1.046 171 E HN 0.085 nan 8.360 nan 0.000 0.409 172 V N 4.963 124.933 119.914 0.094 0.000 2.585 172 V HA -0.028 4.092 4.120 0.000 0.000 0.296 172 V C 0.156 176.229 176.094 -0.035 0.000 1.035 172 V CA -0.183 62.101 62.300 -0.027 0.000 1.084 172 V CB 1.097 32.861 31.823 -0.098 0.000 0.953 172 V HN 0.481 nan 8.190 nan 0.000 0.483 173 V N 7.808 127.603 119.914 -0.200 0.000 2.455 173 V HA 0.435 4.555 4.120 0.000 0.000 0.273 173 V C 0.442 176.431 176.094 -0.175 0.000 1.045 173 V CA -0.106 62.029 62.300 -0.275 0.000 0.976 173 V CB 0.454 31.988 31.823 -0.481 0.000 0.993 173 V HN 1.065 nan 8.190 nan 0.000 0.475 174 R N 3.953 124.435 120.500 -0.029 0.000 2.817 174 R HA 0.694 5.034 4.340 0.000 0.000 0.268 174 R C -0.745 175.625 176.300 0.116 0.000 1.027 174 R CA -1.221 54.920 56.100 0.069 0.000 0.928 174 R CB 1.736 32.097 30.300 0.102 0.000 1.228 174 R HN 0.415 nan 8.270 nan 0.000 0.469 175 R N 0.271 120.860 120.500 0.148 0.000 2.641 175 R HA 0.173 4.513 4.340 0.000 0.000 0.269 175 R C 0.471 176.860 176.300 0.149 0.000 1.074 175 R CA -0.151 56.033 56.100 0.141 0.000 1.133 175 R CB 0.340 30.717 30.300 0.129 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 0.897 120.307 119.300 0.183 0.000 2.639 176 C HA 0.223 4.683 4.460 0.000 0.000 0.360 176 C C -1.179 173.888 174.990 0.128 0.000 1.351 176 C CA -1.512 57.605 59.018 0.165 0.000 2.408 176 C CB 0.249 28.115 27.740 0.210 0.000 2.517 176 C HN 0.604 nan 8.230 nan 0.000 0.696 177 P HA -0.111 nan 4.420 nan 0.000 0.222 177 P C 1.243 178.585 177.300 0.070 0.000 1.147 177 P CA 1.924 65.068 63.100 0.074 0.000 0.790 177 P CB -0.269 31.469 31.700 0.064 0.000 0.780 178 H N -1.175 117.887 119.070 -0.013 0.000 2.329 178 H HA -0.028 4.528 4.556 0.000 0.000 0.306 178 H C 1.854 177.128 175.328 -0.090 0.000 1.062 178 H CA 1.766 57.759 56.048 -0.091 0.000 1.364 178 H CB -0.795 28.844 29.762 -0.204 0.000 1.409 178 H HN 0.148 nan 8.280 nan 0.000 0.519 179 H N -0.147 118.812 119.070 -0.185 0.000 2.423 179 H HA -0.057 4.499 4.556 0.000 0.000 0.297 179 H C 1.960 177.196 175.328 -0.153 0.000 1.075 179 H CA 1.233 57.138 56.048 -0.238 0.000 1.342 179 H CB 0.142 29.883 29.762 -0.036 0.000 1.395 179 H HN 0.733 nan 8.280 nan 0.000 0.530 180 E N 1.204 121.424 120.200 0.032 0.000 2.409 180 E HA -0.132 4.218 4.350 0.000 0.000 0.198 180 E C 1.269 177.850 176.600 -0.032 0.000 1.024 180 E CA 0.733 57.142 56.400 0.016 0.000 0.861 180 E CB 0.109 29.835 29.700 0.044 0.000 0.788 180 E HN 0.419 nan 8.360 nan 0.000 0.521 181 R N -0.486 119.964 120.500 -0.082 0.000 2.509 181 R HA 0.257 4.597 4.340 0.000 0.000 0.300 181 R C 0.822 177.053 176.300 -0.115 0.000 0.985 181 R CA -0.169 55.883 56.100 -0.080 0.000 1.092 181 R CB 0.279 30.547 30.300 -0.053 0.000 1.237 181 R HN 0.185 nan 8.270 nan 0.000 0.546 182 C N 0.740 119.942 119.300 -0.163 0.000 2.522 182 C HA 0.055 4.515 4.460 0.000 0.000 0.271 182 C C 0.817 175.776 174.990 -0.052 0.000 1.425 182 C CA 0.431 59.366 59.018 -0.139 0.000 1.751 182 C CB -0.763 26.889 27.740 -0.146 0.000 1.775 182 C HN 0.535 nan 8.230 nan 0.000 0.557 183 S N 1.596 117.268 115.700 -0.047 0.000 3.628 183 S HA -0.179 4.291 4.470 0.000 0.000 0.373 183 S C 0.033 174.617 174.600 -0.026 0.000 0.968 183 S CA 1.053 59.232 58.200 -0.034 0.000 1.215 183 S CB -1.100 62.086 63.200 -0.024 0.000 0.912 183 S HN 0.932 nan 8.310 nan 0.000 0.495 184 D N -0.405 119.978 120.400 -0.028 0.000 2.559 184 D HA 0.289 4.929 4.640 0.000 0.000 0.234 184 D C 0.405 176.680 176.300 -0.041 0.000 1.226 184 D CA 0.029 54.017 54.000 -0.021 0.000 0.830 184 D CB 0.114 40.912 40.800 -0.003 0.000 1.028 184 D HN 0.356 nan 8.370 nan 0.000 0.492 185 S N 0.843 116.509 115.700 -0.056 0.000 2.558 185 S HA -0.009 4.461 4.470 0.000 0.000 0.291 185 S C 0.806 175.363 174.600 -0.072 0.000 1.306 185 S CA 0.032 58.182 58.200 -0.083 0.000 1.056 185 S CB 0.640 63.788 63.200 -0.086 0.000 0.836 185 S HN 0.324 nan 8.310 nan 0.000 0.504 186 D N 2.027 122.373 120.400 -0.090 0.000 2.369 186 D HA 0.230 4.870 4.640 0.000 0.000 0.211 186 D C 1.268 177.530 176.300 -0.063 0.000 1.077 186 D CA 0.522 54.484 54.000 -0.063 0.000 0.842 186 D CB -0.492 40.277 40.800 -0.052 0.000 0.947 186 D HN 0.949 nan 8.370 nan 0.000 0.509 187 G N -0.106 108.644 108.800 -0.084 0.000 2.175 187 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 187 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 187 G C 0.461 175.309 174.900 -0.086 0.000 0.982 187 G CA 0.465 45.521 45.100 -0.073 0.000 0.641 187 G HN 0.415 nan 8.290 nan 0.000 0.527 188 L N -0.314 120.829 121.223 -0.133 0.000 2.753 188 L HA 0.831 5.171 4.340 0.000 0.000 0.238 188 L C 1.553 178.167 176.870 -0.426 0.000 1.028 188 L CA 1.498 56.254 54.840 -0.140 0.000 0.966 188 L CB -0.166 41.899 42.059 0.010 0.000 1.681 188 L HN 0.832 nan 8.230 nan 0.000 0.511 189 A N 1.765 124.174 122.820 -0.684 0.000 2.409 189 A HA 0.589 4.909 4.320 0.000 0.000 0.262 189 A C -2.336 174.815 177.584 -0.722 0.000 1.113 189 A CA -0.906 50.366 52.037 -1.275 0.000 0.790 189 A CB -0.696 17.707 19.000 -0.995 0.000 1.046 189 A HN 0.183 nan 8.150 nan 0.000 0.496 190 P HA 0.114 nan 4.420 nan 0.000 0.269 190 P C -1.784 175.333 177.300 -0.305 0.000 1.209 190 P CA -1.082 61.742 63.100 -0.461 0.000 0.776 190 P CB 0.341 31.718 31.700 -0.538 0.000 0.876 191 P HA -0.160 nan 4.420 nan 0.000 0.225 191 P C 0.730 178.014 177.300 -0.025 0.000 1.148 191 P CA 1.469 64.514 63.100 -0.092 0.000 0.779 191 P CB 0.203 31.863 31.700 -0.068 0.000 0.780 192 Q N -1.529 118.271 119.800 -0.000 0.000 2.389 192 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 192 Q C 0.889 176.986 176.000 0.161 0.000 0.944 192 Q CA 0.382 56.240 55.803 0.092 0.000 0.908 192 Q CB -0.542 28.264 28.738 0.113 0.000 1.002 192 Q HN 0.554 nan 8.270 nan 0.000 0.493 193 H N 0.359 119.353 119.070 -0.126 0.000 2.848 193 H HA -0.010 4.546 4.556 0.000 0.000 0.317 193 H C 0.750 176.105 175.328 0.044 0.000 1.046 193 H CA -0.519 55.518 56.048 -0.019 0.000 1.470 193 H CB 1.283 31.009 29.762 -0.059 0.000 1.483 193 H HN 0.114 nan 8.280 nan 0.000 0.548 194 L N 5.048 126.370 121.223 0.165 0.000 2.027 194 L HA 0.007 4.347 4.340 0.000 0.000 0.206 194 L C 0.534 177.422 176.870 0.029 0.000 1.074 194 L CA 1.623 56.515 54.840 0.087 0.000 0.745 194 L CB 0.135 42.238 42.059 0.073 0.000 0.898 194 L HN 0.491 nan 8.230 nan 0.000 0.433 195 I N 0.794 121.374 120.570 0.017 0.000 2.331 195 I HA 0.275 4.445 4.170 0.000 0.000 0.292 195 I C -0.021 176.180 176.117 0.139 0.000 0.998 195 I CA -0.327 60.910 61.300 -0.104 0.000 1.267 195 I CB 0.929 38.803 38.000 -0.210 0.000 1.386 195 I HN 0.111 nan 8.210 nan 0.000 0.476 196 R N 4.368 124.940 120.500 0.119 0.000 2.854 196 R HA 0.742 5.082 4.340 0.000 0.000 0.271 196 R C -1.267 175.177 176.300 0.239 0.000 0.996 196 R CA -0.998 55.271 56.100 0.282 0.000 0.961 196 R CB 2.711 33.108 30.300 0.161 0.000 1.182 196 R HN 0.298 nan 8.270 nan 0.000 0.479 197 V N 1.708 121.749 119.914 0.213 0.000 2.398 197 V HA 0.202 4.322 4.120 0.000 0.000 0.286 197 V C -0.022 176.102 176.094 0.050 0.000 1.026 197 V CA -0.547 61.771 62.300 0.030 0.000 0.868 197 V CB 1.556 33.324 31.823 -0.092 0.000 0.982 197 V HN 0.661 nan 8.190 nan 0.000 0.443 198 E N 2.699 122.909 120.200 0.018 0.000 2.301 198 E HA 0.460 4.810 4.350 0.000 0.000 0.275 198 E C 0.931 177.542 176.600 0.019 0.000 1.030 198 E CA 0.403 56.821 56.400 0.030 0.000 0.852 198 E CB 1.311 31.032 29.700 0.034 0.000 1.060 198 E HN 1.039 nan 8.360 nan 0.000 0.401 199 G N 3.580 112.385 108.800 0.008 0.000 2.323 199 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 199 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 199 G C -0.156 174.742 174.900 -0.002 0.000 1.040 199 G CA 0.473 45.572 45.100 -0.000 0.000 0.942 199 G HN 0.451 nan 8.290 nan 0.000 0.506 200 N N -0.395 118.302 118.700 -0.005 0.000 2.581 200 N HA 0.291 5.031 4.740 0.000 0.000 0.279 200 N C 1.277 176.781 175.510 -0.009 0.000 1.124 200 N CA -0.706 52.332 53.050 -0.021 0.000 0.833 200 N CB 0.844 39.301 38.487 -0.050 0.000 1.338 200 N HN 0.048 nan 8.380 nan 0.000 0.533 201 L N 1.877 123.095 121.223 -0.008 0.000 2.456 201 L HA 0.033 4.373 4.340 0.000 0.000 0.224 201 L C 1.715 178.582 176.870 -0.005 0.000 1.148 201 L CA 0.776 55.615 54.840 -0.001 0.000 0.825 201 L CB 0.030 42.086 42.059 -0.006 0.000 0.937 201 L HN 0.296 nan 8.230 nan 0.000 0.450 202 R N 0.126 120.613 120.500 -0.022 0.000 2.359 202 R HA 0.255 4.595 4.340 0.000 0.000 0.231 202 R C 0.716 176.987 176.300 -0.048 0.000 0.913 202 R CA -0.119 55.963 56.100 -0.031 0.000 1.075 202 R CB 0.224 30.500 30.300 -0.040 0.000 1.087 202 R HN 0.150 nan 8.270 nan 0.000 0.515 203 A N 1.911 124.700 122.820 -0.051 0.000 2.462 203 A HA 0.101 4.421 4.320 0.000 0.000 0.243 203 A C -0.222 177.289 177.584 -0.121 0.000 1.076 203 A CA 0.203 52.167 52.037 -0.123 0.000 0.773 203 A CB 0.308 19.227 19.000 -0.135 0.000 1.010 203 A HN 0.206 nan 8.150 nan 0.000 0.493 204 E N 0.297 120.369 120.200 -0.214 0.000 2.222 204 E HA 0.454 4.804 4.350 0.000 0.000 0.267 204 E C -1.844 174.585 176.600 -0.286 0.000 0.884 204 E CA -0.294 56.029 56.400 -0.128 0.000 0.764 204 E CB 1.812 31.475 29.700 -0.062 0.000 1.169 204 E HN 0.648 nan 8.360 nan 0.000 0.413 205 Y N 1.674 121.961 120.300 -0.021 0.000 2.331 205 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 205 Y C -0.421 175.506 175.900 0.046 0.000 0.992 205 Y CA -0.898 57.197 58.100 -0.010 0.000 1.121 205 Y CB 1.179 39.507 38.460 -0.219 0.000 1.184 205 Y HN 0.344 nan 8.280 nan 0.000 0.469 206 L N 4.118 125.498 121.223 0.263 0.000 2.322 206 L HA 0.569 4.909 4.340 0.000 0.000 0.281 206 L C -1.206 175.839 176.870 0.292 0.000 1.014 206 L CA -0.462 54.501 54.840 0.205 0.000 0.815 206 L CB 1.297 43.423 42.059 0.112 0.000 1.247 206 L HN 0.488 nan 8.230 nan 0.000 0.421 207 D N 3.680 124.220 120.400 0.233 0.000 2.441 207 D HA 0.168 4.808 4.640 0.000 0.000 0.231 207 D C -0.826 175.573 176.300 0.164 0.000 1.073 207 D CA -0.108 54.054 54.000 0.270 0.000 0.850 207 D CB 1.132 42.080 40.800 0.246 0.000 1.062 207 D HN 0.525 nan 8.370 nan 0.000 0.524 208 D N 1.633 122.104 120.400 0.118 0.000 2.450 208 D HA -0.062 4.578 4.640 0.000 0.000 0.247 208 D C 1.189 177.442 176.300 -0.079 0.000 1.162 208 D CA 0.056 54.059 54.000 0.006 0.000 0.879 208 D CB 0.914 41.692 40.800 -0.036 0.000 1.163 208 D HN 0.290 nan 8.370 nan 0.000 0.472 209 R N 3.392 123.838 120.500 -0.089 0.000 2.237 209 R HA -0.092 4.249 4.340 0.000 0.000 0.219 209 R C 1.014 177.093 176.300 -0.368 0.000 1.080 209 R CA 1.151 57.169 56.100 -0.136 0.000 0.995 209 R CB 0.236 30.505 30.300 -0.053 0.000 0.875 209 R HN 0.537 nan 8.270 nan 0.000 0.462 210 N N -1.848 116.619 118.700 -0.388 0.000 2.499 210 N HA -0.062 4.678 4.740 0.000 0.000 0.182 210 N C 1.320 176.441 175.510 -0.648 0.000 1.034 210 N CA 1.160 53.940 53.050 -0.450 0.000 0.882 210 N CB 0.436 38.791 38.487 -0.220 0.000 1.125 210 N HN 0.152 nan 8.380 nan 0.000 0.436 211 T N -2.420 111.860 114.554 -0.457 0.000 3.037 211 T HA 0.127 4.477 4.350 0.000 0.000 0.251 211 T C 0.341 174.943 174.700 -0.163 0.000 1.079 211 T CA -0.014 61.919 62.100 -0.278 0.000 1.067 211 T CB -0.237 68.567 68.868 -0.108 0.000 0.948 211 T HN 0.183 nan 8.240 nan 0.000 0.496 212 F N 0.342 120.302 119.950 0.017 0.000 2.871 212 F HA -0.182 4.345 4.527 0.000 0.000 0.326 212 F C 0.678 176.468 175.800 -0.017 0.000 0.675 212 F CA -0.046 57.971 58.000 0.028 0.000 1.188 212 F CB -2.264 36.746 39.000 0.018 0.000 1.567 212 F HN 0.244 nan 8.300 nan 0.000 0.325 213 R N 0.063 120.597 120.500 0.058 0.000 2.582 213 R HA 0.456 4.796 4.340 0.000 0.000 0.271 213 R C 0.131 176.450 176.300 0.032 0.000 1.078 213 R CA -0.319 55.745 56.100 -0.060 0.000 1.127 213 R CB 0.483 30.747 30.300 -0.060 0.000 1.038 213 R HN 0.379 nan 8.270 nan 0.000 0.500 214 H N -0.406 118.578 119.070 -0.143 0.000 2.479 214 H HA 0.376 4.932 4.556 0.000 0.000 0.335 214 H C -0.212 175.009 175.328 -0.178 0.000 1.142 214 H CA -0.760 55.095 56.048 -0.321 0.000 1.234 214 H CB 1.761 31.003 29.762 -0.866 0.000 1.503 214 H HN 0.656 nan 8.280 nan 0.000 0.510 215 S N 1.295 117.057 115.700 0.103 0.000 2.588 215 S HA 0.473 4.943 4.470 0.000 0.000 0.269 215 S C -1.501 173.171 174.600 0.120 0.000 1.157 215 S CA -0.926 57.322 58.200 0.081 0.000 0.824 215 S CB 1.853 65.071 63.200 0.030 0.000 1.126 215 S HN 0.441 nan 8.310 nan 0.000 0.464 216 V N 1.105 121.019 119.914 -0.001 0.000 2.638 216 V HA 0.881 5.001 4.120 0.000 0.000 0.306 216 V C -1.133 174.881 176.094 -0.132 0.000 1.052 216 V CA -0.447 61.717 62.300 -0.226 0.000 0.885 216 V CB 1.399 33.009 31.823 -0.355 0.000 0.999 216 V HN 1.197 nan 8.190 nan 0.000 0.424 217 V N 7.484 127.288 119.914 -0.183 0.000 2.789 217 V HA 0.900 5.020 4.120 0.000 0.000 0.311 217 V C -0.822 175.200 176.094 -0.120 0.000 1.073 217 V CA 0.209 62.449 62.300 -0.100 0.000 0.921 217 V CB 2.257 34.038 31.823 -0.070 0.000 1.009 217 V HN 1.324 nan 8.190 nan 0.000 0.426 218 V N 3.597 123.460 119.914 -0.086 0.000 3.040 218 V HA 0.807 4.927 4.120 0.000 0.000 0.312 218 V C -2.944 173.102 176.094 -0.080 0.000 1.115 218 V CA -2.726 59.519 62.300 -0.092 0.000 0.998 218 V CB 1.861 33.621 31.823 -0.105 0.000 1.042 218 V HN 0.728 nan 8.190 nan 0.000 0.433 219 P HA 0.218 nan 4.420 nan 0.000 0.271 219 P C -0.561 176.688 177.300 -0.085 0.000 1.218 219 P CA -0.101 62.953 63.100 -0.077 0.000 0.780 219 P CB 0.512 32.171 31.700 -0.069 0.000 0.901 220 C N 4.427 123.672 119.300 -0.093 0.000 2.416 220 C HA 0.222 4.682 4.460 0.000 0.000 0.355 220 C C 0.199 175.131 174.990 -0.096 0.000 1.211 220 C CA -0.031 58.928 59.018 -0.097 0.000 1.699 220 C CB -2.045 25.623 27.740 -0.120 0.000 2.310 220 C HN 0.524 nan 8.230 nan 0.000 0.539 221 E N 7.220 127.363 120.200 -0.094 0.000 2.222 221 E HA 0.485 4.835 4.350 0.000 0.000 0.272 221 E C -2.188 174.354 176.600 -0.097 0.000 0.982 221 E CA -1.483 54.863 56.400 -0.091 0.000 0.842 221 E CB 1.293 30.941 29.700 -0.087 0.000 1.144 221 E HN 0.586 nan 8.360 nan 0.000 0.397 222 P HA 0.209 nan 4.420 nan 0.000 0.276 222 P C -2.598 174.641 177.300 -0.102 0.000 1.252 222 P CA -1.542 61.504 63.100 -0.091 0.000 0.802 222 P CB -0.021 31.636 31.700 -0.071 0.000 1.035 223 P HA 0.093 nan 4.420 nan 0.000 0.270 223 P C 0.116 177.362 177.300 -0.090 0.000 1.223 223 P CA 0.204 63.226 63.100 -0.131 0.000 0.785 223 P CB 0.304 31.911 31.700 -0.155 0.000 0.923 224 E N 0.134 120.284 120.200 -0.083 0.000 2.392 224 E HA 0.103 4.453 4.350 0.000 0.000 0.259 224 E C -0.197 176.374 176.600 -0.049 0.000 1.108 224 E CA -0.535 55.830 56.400 -0.058 0.000 0.916 224 E CB 0.459 30.130 29.700 -0.049 0.000 0.989 224 E HN 0.153 nan 8.360 nan 0.000 0.432 225 V N 1.563 121.456 119.914 -0.035 0.000 2.557 225 V HA 0.132 4.252 4.120 0.000 0.000 0.301 225 V C 1.405 177.485 176.094 -0.023 0.000 1.026 225 V CA 1.660 63.944 62.300 -0.027 0.000 1.137 225 V CB 0.113 31.924 31.823 -0.020 0.000 0.917 225 V HN 1.067 nan 8.190 nan 0.000 0.484 226 G N 3.730 112.519 108.800 -0.019 0.000 2.194 226 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 226 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 226 G C 0.242 175.133 174.900 -0.016 0.000 0.987 226 G CA 0.106 45.199 45.100 -0.012 0.000 0.635 226 G HN 0.770 nan 8.290 nan 0.000 0.520 227 S N 0.083 115.762 115.700 -0.036 0.000 2.578 227 S HA 0.613 5.083 4.470 0.000 0.000 0.301 227 S C 0.098 174.650 174.600 -0.079 0.000 1.091 227 S CA -0.547 57.616 58.200 -0.060 0.000 1.032 227 S CB 1.799 64.942 63.200 -0.095 0.000 1.064 227 S HN 0.161 nan 8.310 nan 0.000 0.508 228 D N 0.536 120.875 120.400 -0.102 0.000 2.379 228 D HA 0.187 4.827 4.640 0.000 0.000 0.208 228 D C 0.538 176.577 176.300 -0.436 0.000 1.065 228 D CA 0.382 54.321 54.000 -0.102 0.000 0.848 228 D CB 0.232 41.116 40.800 0.139 0.000 0.949 228 D HN 0.609 nan 8.370 nan 0.000 0.509 229 C N -1.915 117.017 119.300 -0.613 0.000 3.332 229 C HA 0.770 5.230 4.460 0.000 0.000 0.329 229 C C -0.288 174.387 174.990 -0.523 0.000 1.434 229 C CA -0.661 57.822 59.018 -0.891 0.000 1.314 229 C CB 1.563 28.171 27.740 -1.886 0.000 1.664 229 C HN -0.042 nan 8.230 nan 0.000 0.457 230 T N 1.507 115.775 114.554 -0.477 0.000 2.888 230 T HA 0.739 5.089 4.350 0.000 0.000 0.284 230 T C -0.400 174.096 174.700 -0.340 0.000 1.017 230 T CA -0.012 61.898 62.100 -0.317 0.000 1.022 230 T CB 1.664 70.394 68.868 -0.231 0.000 1.013 230 T HN 0.900 nan 8.240 nan 0.000 0.465 231 T N 2.856 117.224 114.554 -0.310 0.000 2.841 231 T HA 0.608 4.958 4.350 0.000 0.000 0.283 231 T C -0.299 174.106 174.700 -0.492 0.000 1.000 231 T CA -0.507 61.362 62.100 -0.384 0.000 0.977 231 T CB 0.740 69.386 68.868 -0.371 0.000 0.979 231 T HN 0.389 nan 8.240 nan 0.000 0.446 232 I N 2.520 122.784 120.570 -0.509 0.000 2.412 232 I HA 0.354 4.524 4.170 0.000 0.000 0.296 232 I C -0.371 175.307 176.117 -0.733 0.000 0.987 232 I CA -0.912 60.029 61.300 -0.598 0.000 1.180 232 I CB 1.409 39.054 38.000 -0.591 0.000 1.340 232 I HN 0.671 nan 8.210 nan 0.000 0.455 233 H N 5.212 124.075 119.070 -0.345 0.000 2.581 233 H HA 0.392 4.948 4.556 0.000 0.000 0.308 233 H C -1.237 173.944 175.328 -0.245 0.000 1.040 233 H CA -0.306 55.621 56.048 -0.202 0.000 1.231 233 H CB 0.579 30.278 29.762 -0.104 0.000 1.396 233 H HN 0.330 nan 8.280 nan 0.000 0.467 234 Y N 1.426 121.792 120.300 0.110 0.000 2.453 234 Y HA 0.306 4.856 4.550 0.000 0.000 0.326 234 Y C 0.348 176.267 175.900 0.031 0.000 1.186 234 Y CA -0.696 57.422 58.100 0.031 0.000 1.200 234 Y CB 1.221 39.679 38.460 -0.004 0.000 1.247 234 Y HN 0.605 nan 8.280 nan 0.000 0.482 235 N N 0.494 119.257 118.700 0.105 0.000 2.249 235 N HA 0.357 5.098 4.740 0.000 0.000 0.296 235 N C -2.034 173.399 175.510 -0.128 0.000 1.051 235 N CA -0.810 52.278 53.050 0.064 0.000 0.815 235 N CB 1.604 40.123 38.487 0.054 0.000 1.487 235 N HN 0.414 nan 8.380 nan 0.000 0.475 236 Y N 1.611 121.954 120.300 0.071 0.000 2.331 236 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 236 Y C 0.732 176.592 175.900 -0.067 0.000 0.992 236 Y CA -0.738 57.371 58.100 0.016 0.000 1.121 236 Y CB 1.251 39.718 38.460 0.013 0.000 1.184 236 Y HN 0.440 nan 8.280 nan 0.000 0.469 237 M N 1.992 121.598 119.600 0.010 0.000 2.453 237 M HA 0.200 4.680 4.480 0.000 0.000 0.239 237 M C -0.615 175.512 176.300 -0.288 0.000 1.151 237 M CA 0.233 55.460 55.300 -0.121 0.000 0.989 237 M CB -0.686 31.868 32.600 -0.077 0.000 1.548 237 M HN 0.522 nan 8.290 nan 0.000 0.479 238 C N -0.863 118.311 119.300 -0.210 0.000 3.086 238 C HA 0.536 4.996 4.460 0.000 0.000 0.311 238 C C -0.417 174.500 174.990 -0.121 0.000 1.260 238 C CA -1.066 57.815 59.018 -0.228 0.000 1.426 238 C CB 1.667 29.420 27.740 0.021 0.000 1.826 238 C HN 0.424 nan 8.230 nan 0.000 0.474 239 Y N 1.099 121.429 120.300 0.049 0.000 2.301 239 Y HA 0.136 4.686 4.550 0.000 0.000 0.328 239 Y C 1.766 177.708 175.900 0.071 0.000 1.242 239 Y CA 0.332 58.474 58.100 0.071 0.000 1.323 239 Y CB 0.942 39.462 38.460 0.100 0.000 1.266 239 Y HN 0.761 nan 8.280 nan 0.000 0.527 240 S N 0.211 116.051 115.700 0.233 0.000 2.419 240 S HA -0.196 4.274 4.470 0.000 0.000 0.235 240 S C 1.875 176.558 174.600 0.138 0.000 1.019 240 S CA 1.598 59.882 58.200 0.139 0.000 0.982 240 S CB -0.376 62.873 63.200 0.082 0.000 0.789 240 S HN 0.792 nan 8.310 nan 0.000 0.490 241 S N -0.243 115.549 115.700 0.153 0.000 2.562 241 S HA 0.083 4.553 4.470 0.000 0.000 0.221 241 S C 0.681 175.352 174.600 0.117 0.000 0.975 241 S CA -0.319 57.938 58.200 0.096 0.000 0.918 241 S CB -0.855 62.364 63.200 0.033 0.000 0.772 241 S HN 0.393 nan 8.310 nan 0.000 0.531 242 C N 4.745 124.163 119.300 0.197 0.000 2.517 242 C HA 0.183 4.643 4.460 0.000 0.000 0.403 242 C C 0.914 175.983 174.990 0.131 0.000 1.467 242 C CA -0.372 58.770 59.018 0.207 0.000 1.542 242 C CB -1.460 26.460 27.740 0.301 0.000 2.482 242 C HN 0.540 nan 8.230 nan 0.000 0.610 243 M N 3.266 122.923 119.600 0.094 0.000 2.245 243 M HA 0.231 4.711 4.480 0.000 0.000 0.344 243 M C 1.443 177.783 176.300 0.066 0.000 1.170 243 M CA 0.934 56.269 55.300 0.058 0.000 1.135 243 M CB -0.592 32.028 32.600 0.033 0.000 1.574 243 M HN 1.069 nan 8.290 nan 0.000 0.452 244 G N 2.000 110.827 108.800 0.045 0.000 2.212 244 G HA2 -0.213 3.747 3.960 0.000 0.000 0.266 244 G HA3 -0.213 3.747 3.960 0.000 0.000 0.266 244 G C 0.476 175.416 174.900 0.066 0.000 0.978 244 G CA 0.525 45.652 45.100 0.046 0.000 0.632 244 G HN 1.055 nan 8.290 nan 0.000 0.537 245 G N -1.102 107.752 108.800 0.090 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 1.309 176.291 174.900 0.136 0.000 1.417 245 G CA 0.400 45.575 45.100 0.125 0.000 0.777 245 G HN 0.221 nan 8.290 nan 0.000 0.721 246 M N 0.147 119.857 119.600 0.183 0.000 2.202 246 M HA -0.035 4.445 4.480 0.000 0.000 0.262 246 M C 1.152 177.501 176.300 0.082 0.000 1.063 246 M CA 1.235 56.677 55.300 0.237 0.000 1.097 246 M CB -0.314 32.419 32.600 0.222 0.000 1.382 246 M HN 0.511 nan 8.290 nan 0.000 0.413 247 N N 1.523 120.259 118.700 0.061 0.000 2.705 247 N HA -0.237 4.503 4.740 0.000 0.000 0.255 247 N C -0.385 175.115 175.510 -0.016 0.000 1.008 247 N CA 1.204 54.259 53.050 0.008 0.000 0.742 247 N CB -0.641 37.821 38.487 -0.041 0.000 0.906 247 N HN 0.539 nan 8.380 nan 0.000 0.541 248 R N -3.215 117.299 120.500 0.023 0.000 3.922 248 R HA -0.251 4.089 4.340 0.000 0.000 0.447 248 R C -0.377 175.930 176.300 0.011 0.000 1.035 248 R CA 1.503 57.615 56.100 0.020 0.000 1.289 248 R CB -1.335 28.968 30.300 0.006 0.000 1.906 248 R HN 0.504 nan 8.270 nan 0.000 0.540 249 R N 1.543 122.039 120.500 -0.007 0.000 2.389 249 R HA 0.222 4.562 4.340 0.000 0.000 0.295 249 R C -2.267 174.104 176.300 0.118 0.000 1.075 249 R CA -1.592 54.506 56.100 -0.004 0.000 1.005 249 R CB 0.472 30.637 30.300 -0.225 0.000 0.987 249 R HN -0.123 nan 8.270 nan 0.000 0.452 250 P HA 0.090 nan 4.420 nan 0.000 0.271 250 P C -0.548 176.807 177.300 0.092 0.000 1.218 250 P CA -0.085 63.049 63.100 0.057 0.000 0.780 250 P CB 0.618 32.332 31.700 0.023 0.000 0.901 251 I N -0.928 119.629 120.570 -0.022 0.000 2.957 251 I HA 0.633 4.803 4.170 0.000 0.000 0.310 251 I C -1.198 174.833 176.117 -0.143 0.000 1.063 251 I CA -1.304 59.933 61.300 -0.105 0.000 1.033 251 I CB 1.844 39.718 38.000 -0.209 0.000 1.230 251 I HN 0.034 nan 8.210 nan 0.000 0.447 252 L N 1.864 122.986 121.223 -0.168 0.000 2.354 252 L HA 0.588 4.928 4.340 0.000 0.000 0.269 252 L C -0.406 176.286 176.870 -0.298 0.000 1.005 252 L CA -0.610 54.101 54.840 -0.215 0.000 0.819 252 L CB 2.218 44.194 42.059 -0.138 0.000 1.311 252 L HN 0.637 nan 8.230 nan 0.000 0.423 253 T N 3.062 117.301 114.554 -0.525 0.000 2.795 253 T HA 0.598 4.948 4.350 0.000 0.000 0.282 253 T C -0.191 174.230 174.700 -0.466 0.000 0.980 253 T CA -0.216 61.550 62.100 -0.557 0.000 1.012 253 T CB 0.932 69.270 68.868 -0.882 0.000 0.936 253 T HN 0.255 nan 8.240 nan 0.000 0.457 254 I N 4.418 124.852 120.570 -0.228 0.000 2.339 254 I HA 0.395 4.565 4.170 0.000 0.000 0.290 254 I C -0.468 175.643 176.117 -0.011 0.000 0.994 254 I CA -0.863 60.390 61.300 -0.078 0.000 1.191 254 I CB 1.258 39.234 38.000 -0.041 0.000 1.343 254 I HN 0.332 nan 8.210 nan 0.000 0.458 255 I N 5.504 126.144 120.570 0.116 0.000 2.339 255 I HA 0.339 4.509 4.170 0.000 0.000 0.290 255 I C 0.016 176.273 176.117 0.233 0.000 0.994 255 I CA -0.221 61.200 61.300 0.201 0.000 1.191 255 I CB 1.390 39.605 38.000 0.359 0.000 1.343 255 I HN 0.487 nan 8.210 nan 0.000 0.458 256 T N 6.824 121.441 114.554 0.105 0.000 2.829 256 T HA 0.485 4.835 4.350 0.000 0.000 0.280 256 T C -0.351 174.244 174.700 -0.176 0.000 0.999 256 T CA -0.508 61.598 62.100 0.011 0.000 0.983 256 T CB 2.142 71.017 68.868 0.011 0.000 0.968 256 T HN 0.295 nan 8.240 nan 0.000 0.446 257 L N 3.502 124.467 121.223 -0.430 0.000 2.276 257 L HA 0.514 4.854 4.340 0.000 0.000 0.286 257 L C -0.217 176.512 176.870 -0.235 0.000 1.061 257 L CA 0.196 54.703 54.840 -0.555 0.000 0.807 257 L CB 0.408 41.856 42.059 -1.019 0.000 1.177 257 L HN 0.645 nan 8.230 nan 0.000 0.429 258 E N 2.081 122.184 120.200 -0.163 0.000 2.312 258 E HA 0.353 4.703 4.350 0.000 0.000 0.267 258 E C -1.304 175.252 176.600 -0.073 0.000 0.894 258 E CA -0.913 55.438 56.400 -0.081 0.000 0.773 258 E CB 1.611 31.275 29.700 -0.060 0.000 1.241 258 E HN 0.698 nan 8.360 nan 0.000 0.432 259 D N -0.220 120.159 120.400 -0.035 0.000 2.447 259 D HA -0.017 4.623 4.640 0.000 0.000 0.265 259 D C 0.999 177.277 176.300 -0.036 0.000 1.250 259 D CA -0.357 53.623 54.000 -0.033 0.000 1.046 259 D CB 0.347 41.147 40.800 -0.000 0.000 1.095 259 D HN 0.339 nan 8.370 nan 0.000 0.555 260 S N -1.188 114.492 115.700 -0.033 0.000 2.442 260 S HA -0.139 4.331 4.470 0.000 0.000 0.236 260 S C 1.570 176.156 174.600 -0.023 0.000 1.007 260 S CA 0.860 59.041 58.200 -0.031 0.000 0.965 260 S CB -0.573 62.609 63.200 -0.029 0.000 0.773 260 S HN 0.373 nan 8.310 nan 0.000 0.504 261 S N 0.290 115.980 115.700 -0.017 0.000 2.548 261 S HA 0.459 4.929 4.470 0.000 0.000 0.215 261 S C 1.433 176.025 174.600 -0.014 0.000 0.976 261 S CA 0.367 58.559 58.200 -0.013 0.000 0.908 261 S CB 0.155 63.351 63.200 -0.008 0.000 0.781 261 S HN 1.051 nan 8.310 nan 0.000 0.519 262 G N 2.061 110.850 108.800 -0.018 0.000 2.159 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.227 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.227 262 G C -0.230 174.662 174.900 -0.013 0.000 0.986 262 G CA -0.537 44.551 45.100 -0.019 0.000 0.651 262 G HN 0.425 nan 8.290 nan 0.000 0.523 263 N N 0.225 118.922 118.700 -0.005 0.000 2.508 263 N HA 0.364 5.104 4.740 0.000 0.000 0.264 263 N C 0.354 175.874 175.510 0.018 0.000 1.216 263 N CA -0.344 52.709 53.050 0.006 0.000 0.943 263 N CB 1.453 39.949 38.487 0.014 0.000 1.113 263 N HN 0.343 nan 8.380 nan 0.000 0.447 264 L N 2.143 123.384 121.223 0.030 0.000 2.462 264 L HA 0.053 4.393 4.340 0.000 0.000 0.272 264 L C 0.660 177.616 176.870 0.143 0.000 1.166 264 L CA 0.611 55.492 54.840 0.068 0.000 0.880 264 L CB 0.101 42.195 42.059 0.058 0.000 1.142 264 L HN 0.557 nan 8.230 nan 0.000 0.473 265 L N 4.411 125.714 121.223 0.133 0.000 2.685 265 L HA 0.522 4.862 4.340 0.000 0.000 0.235 265 L C 0.824 177.768 176.870 0.122 0.000 1.070 265 L CA 0.272 55.211 54.840 0.165 0.000 0.888 265 L CB 0.283 42.403 42.059 0.103 0.000 1.203 265 L HN 0.792 nan 8.230 nan 0.000 0.499 266 G N 0.087 108.938 108.800 0.084 0.000 2.632 266 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 266 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 266 G C -1.945 173.088 174.900 0.222 0.000 1.465 266 G CA -0.476 44.683 45.100 0.097 0.000 0.824 266 G HN -0.102 nan 8.290 nan 0.000 0.509 267 R N 0.421 121.174 120.500 0.421 0.000 2.604 267 R HA 0.578 4.918 4.340 0.000 0.000 0.270 267 R C -2.333 174.199 176.300 0.386 0.000 1.052 267 R CA -0.617 55.714 56.100 0.385 0.000 0.902 267 R CB 2.550 33.015 30.300 0.276 0.000 1.233 267 R HN 0.597 nan 8.270 nan 0.000 0.455 268 D N 0.335 120.947 120.400 0.354 0.000 2.596 268 D HA 0.555 5.195 4.640 0.000 0.000 0.262 268 D C -1.666 174.784 176.300 0.249 0.000 1.210 268 D CA 0.043 54.196 54.000 0.255 0.000 0.873 268 D CB 2.451 43.349 40.800 0.163 0.000 1.408 268 D HN 0.604 nan 8.370 nan 0.000 0.441 269 S N -0.437 115.422 115.700 0.265 0.000 2.611 269 S HA 0.841 5.311 4.470 0.000 0.000 0.268 269 S C -1.452 173.367 174.600 0.366 0.000 1.156 269 S CA -0.948 57.376 58.200 0.208 0.000 0.817 269 S CB 1.365 64.604 63.200 0.065 0.000 1.122 269 S HN 0.569 nan 8.310 nan 0.000 0.466 270 F N -1.375 118.640 119.950 0.107 0.000 2.678 270 F HA 0.757 5.284 4.527 0.000 0.000 0.308 270 F C -0.703 175.100 175.800 0.005 0.000 1.118 270 F CA -0.990 57.060 58.000 0.084 0.000 0.959 270 F CB 0.956 40.035 39.000 0.132 0.000 1.305 270 F HN 0.857 nan 8.300 nan 0.000 0.443 271 E N 1.311 121.560 120.200 0.080 0.000 2.373 271 E HA 0.628 4.978 4.350 0.000 0.000 0.263 271 E C -1.528 175.017 176.600 -0.092 0.000 1.073 271 E CA -0.609 55.745 56.400 -0.076 0.000 0.894 271 E CB 1.489 31.134 29.700 -0.092 0.000 1.008 271 E HN 0.613 nan 8.360 nan 0.000 0.420 272 V N 3.782 123.566 119.914 -0.217 0.000 2.709 272 V HA 0.421 4.541 4.120 0.000 0.000 0.308 272 V C -0.566 175.326 176.094 -0.337 0.000 1.062 272 V CA -0.779 61.339 62.300 -0.304 0.000 0.901 272 V CB 1.845 33.386 31.823 -0.471 0.000 1.003 272 V HN 0.684 nan 8.190 nan 0.000 0.425 273 R N 3.180 123.441 120.500 -0.399 0.000 2.439 273 R HA 0.738 5.078 4.340 0.000 0.000 0.310 273 R C -1.838 174.389 176.300 -0.121 0.000 0.955 273 R CA -0.398 55.552 56.100 -0.251 0.000 0.853 273 R CB 1.927 32.050 30.300 -0.295 0.000 1.171 273 R HN 0.536 nan 8.270 nan 0.000 0.449 274 V N 5.493 125.388 119.914 -0.031 0.000 2.350 274 V HA 0.420 4.540 4.120 0.000 0.000 0.276 274 V C 0.169 176.420 176.094 0.261 0.000 1.028 274 V CA -0.444 61.895 62.300 0.067 0.000 0.860 274 V CB 0.492 32.331 31.823 0.026 0.000 0.990 274 V HN 1.004 nan 8.190 nan 0.000 0.453 275 C N 2.570 122.056 119.300 0.310 0.000 3.332 275 C HA 0.877 5.337 4.460 0.000 0.000 0.329 275 C C 1.367 176.552 174.990 0.325 0.000 1.434 275 C CA -0.160 59.051 59.018 0.322 0.000 1.314 275 C CB 1.341 29.202 27.740 0.202 0.000 1.664 275 C HN 0.852 nan 8.230 nan 0.000 0.457 276 A N -0.758 122.164 122.820 0.171 0.000 1.968 276 A HA 0.199 4.519 4.320 0.000 0.000 0.217 276 A C 0.921 178.576 177.584 0.119 0.000 1.169 276 A CA 1.512 53.639 52.037 0.149 0.000 0.638 276 A CB -0.611 18.397 19.000 0.013 0.000 0.812 276 A HN 1.125 nan 8.150 nan 0.000 0.446 277 C N -0.446 118.909 119.300 0.091 0.000 3.002 277 C HA 0.412 4.872 4.460 0.000 0.000 0.248 277 C C -1.802 173.223 174.990 0.058 0.000 1.153 277 C CA -0.911 58.144 59.018 0.062 0.000 1.502 277 C CB 0.499 28.256 27.740 0.028 0.000 1.805 277 C HN 0.341 nan 8.230 nan 0.000 0.450 278 P HA -0.096 nan 4.420 nan 0.000 0.216 278 P C 1.748 178.991 177.300 -0.095 0.000 1.150 278 P CA 1.765 64.918 63.100 0.089 0.000 0.837 278 P CB 0.223 32.019 31.700 0.159 0.000 0.786 279 G N -0.050 108.713 108.800 -0.062 0.000 2.421 279 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 279 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 279 G C 1.756 176.565 174.900 -0.152 0.000 1.171 279 G CA 0.738 45.773 45.100 -0.108 0.000 0.775 279 G HN 0.221 nan 8.290 nan 0.000 0.543 280 R N 0.281 120.721 120.500 -0.100 0.000 2.075 280 R HA -0.074 4.266 4.340 0.000 0.000 0.232 280 R C 1.996 178.211 176.300 -0.143 0.000 1.126 280 R CA 1.754 57.797 56.100 -0.095 0.000 0.963 280 R CB -0.284 29.988 30.300 -0.047 0.000 0.858 280 R HN 0.180 nan 8.270 nan 0.000 0.435 281 D N -0.045 120.263 120.400 -0.154 0.000 2.144 281 D HA -0.163 4.477 4.640 0.000 0.000 0.200 281 D C 1.889 177.900 176.300 -0.482 0.000 0.978 281 D CA 0.986 54.890 54.000 -0.160 0.000 0.833 281 D CB -0.208 40.624 40.800 0.053 0.000 0.961 281 D HN 0.282 nan 8.370 nan 0.000 0.470 282 R N 0.776 120.705 120.500 -0.952 0.000 2.081 282 R HA -0.041 4.299 4.340 0.000 0.000 0.235 282 R C 2.187 178.197 176.300 -0.483 0.000 1.131 282 R CA 0.979 56.340 56.100 -1.231 0.000 0.960 282 R CB 0.094 29.750 30.300 -1.073 0.000 0.856 282 R HN 0.049 nan 8.270 nan 0.000 0.436 283 R N -0.542 119.771 120.500 -0.312 0.000 2.081 283 R HA -0.084 4.256 4.340 0.000 0.000 0.235 283 R C 2.255 178.481 176.300 -0.124 0.000 1.131 283 R CA 2.116 58.113 56.100 -0.171 0.000 0.960 283 R CB -0.363 29.863 30.300 -0.122 0.000 0.856 283 R HN 0.295 nan 8.270 nan 0.000 0.436 284 T N 0.808 115.292 114.554 -0.118 0.000 2.708 284 T HA -0.144 4.207 4.350 0.000 0.000 0.266 284 T C 1.528 176.205 174.700 -0.039 0.000 1.037 284 T CA 1.399 63.462 62.100 -0.062 0.000 1.146 284 T CB -0.116 68.727 68.868 -0.041 0.000 0.865 284 T HN 0.387 nan 8.240 nan 0.000 0.435 285 E N 0.785 120.963 120.200 -0.036 0.000 2.150 285 E HA -0.105 4.245 4.350 0.000 0.000 0.193 285 E C 2.329 178.932 176.600 0.006 0.000 0.985 285 E CA 0.794 57.211 56.400 0.029 0.000 0.814 285 E CB -0.071 29.722 29.700 0.156 0.000 0.752 285 E HN 0.595 nan 8.360 nan 0.000 0.466 286 E N 0.626 120.803 120.200 -0.038 0.000 2.106 286 E HA -0.191 4.159 4.350 0.000 0.000 0.192 286 E C 1.970 178.553 176.600 -0.028 0.000 0.984 286 E CA 0.761 57.139 56.400 -0.036 0.000 0.806 286 E CB 0.088 29.749 29.700 -0.066 0.000 0.750 286 E HN 0.067 nan 8.360 nan 0.000 0.458 287 E N 1.328 121.508 120.200 -0.033 0.000 2.072 287 E HA -0.155 4.195 4.350 0.000 0.000 0.191 287 E C 1.634 178.226 176.600 -0.013 0.000 0.985 287 E CA 1.154 57.539 56.400 -0.024 0.000 0.801 287 E CB -0.100 29.584 29.700 -0.027 0.000 0.750 287 E HN 0.105 nan 8.360 nan 0.000 0.452 288 N N 0.277 118.972 118.700 -0.007 0.000 2.166 288 N HA -0.156 4.584 4.740 0.000 0.000 0.186 288 N C 1.730 177.241 175.510 0.002 0.000 1.019 288 N CA 1.151 54.202 53.050 0.001 0.000 0.856 288 N CB -0.476 38.017 38.487 0.009 0.000 0.993 288 N HN 0.235 nan 8.380 nan 0.000 0.426 289 L N 1.261 122.486 121.223 0.003 0.000 2.056 289 L HA -0.030 4.310 4.340 0.000 0.000 0.207 289 L C 1.323 178.192 176.870 -0.001 0.000 1.078 289 L CA 1.280 56.121 54.840 0.003 0.000 0.749 289 L CB -0.400 41.661 42.059 0.003 0.000 0.901 289 L HN 0.059 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 56.096 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535