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 2x0w_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 0.000 174.602 174.600 0.003 0.000 1.055 96 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 96 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 97 V N 1.955 121.868 119.914 -0.001 0.000 2.567 97 V HA 0.537 4.657 4.120 0.000 0.000 0.298 97 V C -2.536 173.554 176.094 -0.006 0.000 1.047 97 V CA -1.254 61.047 62.300 0.002 0.000 0.880 97 V CB 1.436 33.264 31.823 0.009 0.000 1.009 97 V HN 0.945 nan 8.190 nan 0.000 0.429 98 P HA 0.156 nan 4.420 nan 0.000 0.266 98 P C 0.016 177.311 177.300 -0.008 0.000 1.195 98 P CA 0.289 63.380 63.100 -0.014 0.000 0.768 98 P CB 0.528 32.215 31.700 -0.021 0.000 0.838 99 S N 1.449 117.145 115.700 -0.006 0.000 2.562 99 S HA 0.020 4.490 4.470 0.000 0.000 0.281 99 S C 0.835 175.442 174.600 0.013 0.000 1.333 99 S CA -0.218 57.982 58.200 0.000 0.000 1.052 99 S CB 0.161 63.357 63.200 -0.007 0.000 0.884 99 S HN 0.582 nan 8.310 nan 0.000 0.506 100 Q N 1.923 121.735 119.800 0.020 0.000 2.194 100 Q HA 0.306 4.646 4.340 0.000 0.000 0.214 100 Q C -0.131 175.904 176.000 0.058 0.000 0.838 100 Q CA -0.578 55.245 55.803 0.033 0.000 0.972 100 Q CB -0.024 28.726 28.738 0.020 0.000 1.131 100 Q HN 0.466 nan 8.270 nan 0.000 0.498 101 K N 2.317 122.750 120.400 0.056 0.000 2.436 101 K HA 0.070 4.390 4.320 0.000 0.000 0.282 101 K C -0.681 175.995 176.600 0.128 0.000 1.044 101 K CA 0.306 56.637 56.287 0.072 0.000 1.028 101 K CB 0.572 33.097 32.500 0.042 0.000 0.919 101 K HN 0.021 nan 8.250 nan 0.000 0.474 102 T N 5.074 119.712 114.554 0.140 0.000 2.902 102 T HA 0.019 4.369 4.350 0.000 0.000 0.301 102 T C -0.990 173.865 174.700 0.258 0.000 1.012 102 T CA 0.499 62.708 62.100 0.182 0.000 1.151 102 T CB -0.097 68.856 68.868 0.141 0.000 0.946 102 T HN 0.494 nan 8.240 nan 0.000 0.542 103 Y N 2.278 122.650 120.300 0.119 0.000 2.294 103 Y HA 0.244 4.794 4.550 0.000 0.000 0.329 103 Y C 0.683 176.680 175.900 0.161 0.000 1.135 103 Y CA -0.909 57.258 58.100 0.113 0.000 1.213 103 Y CB 0.816 39.333 38.460 0.094 0.000 1.141 103 Y HN 0.659 nan 8.280 nan 0.000 0.446 104 Q N 3.918 123.614 119.800 -0.173 0.000 2.172 104 Q HA 0.181 4.521 4.340 0.000 0.000 0.200 104 Q C 1.160 176.938 176.000 -0.370 0.000 0.964 104 Q CA 1.087 56.800 55.803 -0.149 0.000 0.855 104 Q CB 0.125 28.825 28.738 -0.064 0.000 0.918 104 Q HN 1.056 nan 8.270 nan 0.000 0.444 105 G N 0.279 108.544 108.800 -0.891 0.000 2.697 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.240 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.240 105 G C 0.458 175.157 174.900 -0.334 0.000 1.346 105 G CA 0.006 44.607 45.100 -0.833 0.000 0.887 105 G HN 0.272 nan 8.290 nan 0.000 0.569 106 S N -0.733 114.775 115.700 -0.319 0.000 2.423 106 S HA -0.017 4.453 4.470 0.000 0.000 0.231 106 S C 1.651 175.949 174.600 -0.503 0.000 1.014 106 S CA 2.209 60.150 58.200 -0.432 0.000 0.965 106 S CB -0.210 62.631 63.200 -0.597 0.000 0.785 106 S HN 0.506 nan 8.310 nan 0.000 0.495 107 Y N 0.789 121.076 120.300 -0.023 0.000 2.466 107 Y HA 0.363 4.913 4.550 0.000 0.000 0.272 107 Y C 1.613 177.541 175.900 0.048 0.000 1.169 107 Y CA -0.407 57.704 58.100 0.019 0.000 1.285 107 Y CB -0.470 38.008 38.460 0.030 0.000 1.078 107 Y HN 0.234 nan 8.280 nan 0.000 0.523 108 G N 1.177 110.032 108.800 0.092 0.000 2.314 108 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 108 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 108 G C -0.169 174.823 174.900 0.153 0.000 1.059 108 G CA -0.148 44.998 45.100 0.077 0.000 0.982 108 G HN 0.349 nan 8.290 nan 0.000 0.505 109 F N 2.313 122.281 119.950 0.030 0.000 2.495 109 F HA 0.659 5.186 4.527 0.000 0.000 0.365 109 F C 0.787 176.624 175.800 0.060 0.000 1.090 109 F CA -0.523 57.511 58.000 0.057 0.000 1.235 109 F CB 0.594 39.621 39.000 0.046 0.000 1.119 109 F HN 0.599 nan 8.300 nan 0.000 0.562 110 R N 6.174 126.272 120.500 -0.671 0.000 2.716 110 R HA 0.473 4.814 4.340 0.000 0.000 0.271 110 R C -2.204 173.763 176.300 -0.555 0.000 1.028 110 R CA -0.890 54.867 56.100 -0.571 0.000 0.883 110 R CB 0.692 30.877 30.300 -0.191 0.000 1.250 110 R HN 0.741 nan 8.270 nan 0.000 0.465 111 L N 0.091 121.101 121.223 -0.355 0.000 2.416 111 L HA 0.782 5.122 4.340 0.000 0.000 0.262 111 L C 0.725 177.495 176.870 -0.167 0.000 1.093 111 L CA -0.692 53.966 54.840 -0.304 0.000 0.801 111 L CB 1.600 43.482 42.059 -0.294 0.000 1.191 111 L HN 0.933 nan 8.230 nan 0.000 0.459 112 G N 0.316 108.940 108.800 -0.293 0.000 2.620 112 G HA2 0.692 4.652 3.960 0.000 0.000 0.301 112 G HA3 0.692 4.652 3.960 0.000 0.000 0.301 112 G C -1.671 172.834 174.900 -0.658 0.000 1.347 112 G CA -0.308 44.697 45.100 -0.159 0.000 0.971 112 G HN 0.248 nan 8.290 nan 0.000 0.488 113 F N 0.187 119.970 119.950 -0.278 0.000 2.546 113 F HA 0.550 5.077 4.527 0.000 0.000 0.320 113 F C 0.653 176.290 175.800 -0.271 0.000 1.076 113 F CA -0.892 56.896 58.000 -0.353 0.000 0.928 113 F CB 1.960 40.532 39.000 -0.712 0.000 1.189 113 F HN 0.181 nan 8.300 nan 0.000 0.465 114 L N 2.098 123.327 121.223 0.010 0.000 2.468 114 L HA 0.162 4.502 4.340 0.000 0.000 0.253 114 L C 0.045 176.820 176.870 -0.158 0.000 1.237 114 L CA -0.328 54.505 54.840 -0.012 0.000 0.823 114 L CB 0.234 42.341 42.059 0.080 0.000 1.124 114 L HN 0.536 nan 8.230 nan 0.000 0.504 115 H N 0.381 119.534 119.070 0.139 0.000 2.632 115 H HA 0.193 4.749 4.556 0.000 0.000 0.258 115 H C -0.043 175.341 175.328 0.094 0.000 1.278 115 H CA -0.239 55.882 56.048 0.121 0.000 1.352 115 H CB 1.079 30.898 29.762 0.094 0.000 1.418 115 H HN 0.538 nan 8.280 nan 0.000 0.513 116 S N 1.373 117.167 115.700 0.156 0.000 2.535 116 S HA 0.196 4.666 4.470 0.000 0.000 0.214 116 S C 1.376 176.028 174.600 0.088 0.000 0.980 116 S CA 0.240 58.509 58.200 0.115 0.000 0.907 116 S CB 0.661 63.925 63.200 0.106 0.000 0.790 116 S HN 0.987 nan 8.310 nan 0.000 0.510 117 G N 1.797 110.649 108.800 0.086 0.000 2.741 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 117 G C 0.190 175.098 174.900 0.013 0.000 1.364 117 G CA -0.007 45.121 45.100 0.047 0.000 0.866 117 G HN 0.704 nan 8.290 nan 0.000 0.555 118 T N -2.441 112.106 114.554 -0.012 0.000 3.339 118 T HA 0.738 5.088 4.350 0.000 0.000 0.292 118 T C 0.930 175.610 174.700 -0.032 0.000 1.012 118 T CA 1.273 63.346 62.100 -0.045 0.000 0.937 118 T CB 0.321 69.138 68.868 -0.085 0.000 1.164 118 T HN 2.263 nan 8.240 nan 0.000 0.509 119 A N 2.363 125.177 122.820 -0.009 0.000 2.547 119 A HA 0.313 4.633 4.320 0.000 0.000 0.233 119 A C 1.588 179.169 177.584 -0.005 0.000 1.067 119 A CA 0.118 52.153 52.037 -0.004 0.000 0.763 119 A CB 0.240 19.245 19.000 0.008 0.000 1.007 119 A HN 0.711 nan 8.150 nan 0.000 0.506 120 K N 0.493 120.890 120.400 -0.004 0.000 2.439 120 K HA -0.082 4.238 4.320 0.000 0.000 0.197 120 K C 1.236 177.844 176.600 0.013 0.000 1.041 120 K CA 1.646 57.932 56.287 -0.002 0.000 0.970 120 K CB -0.112 32.386 32.500 -0.004 0.000 0.773 120 K HN 0.644 nan 8.250 nan 0.000 0.479 121 S N 0.144 115.854 115.700 0.017 0.000 2.501 121 S HA 0.047 4.517 4.470 0.000 0.000 0.220 121 S C 0.866 175.488 174.600 0.037 0.000 0.997 121 S CA -0.379 57.838 58.200 0.027 0.000 0.919 121 S CB -0.085 63.130 63.200 0.025 0.000 0.778 121 S HN 0.139 nan 8.310 nan 0.000 0.523 122 V N 3.683 123.618 119.914 0.035 0.000 2.788 122 V HA 0.133 4.253 4.120 0.000 0.000 0.307 122 V C 1.708 177.841 176.094 0.065 0.000 1.069 122 V CA 1.322 63.651 62.300 0.048 0.000 1.173 122 V CB 1.167 33.015 31.823 0.042 0.000 0.925 122 V HN 0.735 nan 8.190 nan 0.000 0.492 123 T N 1.662 116.263 114.554 0.079 0.000 3.014 123 T HA 0.177 4.527 4.350 0.000 0.000 0.250 123 T C 0.338 175.112 174.700 0.124 0.000 1.060 123 T CA 0.432 62.590 62.100 0.096 0.000 1.040 123 T CB 0.000 68.920 68.868 0.086 0.000 0.971 123 T HN 0.740 nan 8.240 nan 0.000 0.497 124 C N 1.430 120.806 119.300 0.127 0.000 2.871 124 C HA 0.742 5.202 4.460 0.000 0.000 0.378 124 C C -0.985 174.100 174.990 0.158 0.000 1.052 124 C CA -0.105 59.010 59.018 0.161 0.000 1.250 124 C CB 0.717 28.563 27.740 0.176 0.000 1.689 124 C HN 0.507 nan 8.230 nan 0.000 0.506 125 T N 4.169 118.834 114.554 0.185 0.000 2.956 125 T HA 0.586 4.936 4.350 0.000 0.000 0.312 125 T C -1.977 172.855 174.700 0.221 0.000 1.151 125 T CA -0.192 62.006 62.100 0.164 0.000 1.024 125 T CB 1.337 70.252 68.868 0.078 0.000 1.140 125 T HN 0.780 nan 8.240 nan 0.000 0.473 126 Y N 3.184 123.494 120.300 0.017 0.000 2.352 126 Y HA 0.656 5.206 4.550 0.000 0.000 0.339 126 Y C -0.107 175.760 175.900 -0.056 0.000 0.992 126 Y CA -0.709 57.323 58.100 -0.112 0.000 1.100 126 Y CB 1.737 39.978 38.460 -0.364 0.000 1.192 126 Y HN 0.542 nan 8.280 nan 0.000 0.458 127 S N 8.266 123.476 115.700 -0.817 0.000 2.423 127 S HA 0.371 4.841 4.470 0.000 0.000 0.317 127 S C -2.112 171.907 174.600 -0.968 0.000 1.065 127 S CA -1.689 56.149 58.200 -0.604 0.000 1.111 127 S CB 0.917 64.025 63.200 -0.154 0.000 0.968 127 S HN 0.645 nan 8.310 nan 0.000 0.474 128 P HA 0.006 nan 4.420 nan 0.000 0.217 128 P C 1.352 178.589 177.300 -0.105 0.000 1.150 128 P CA 1.057 64.056 63.100 -0.169 0.000 0.832 128 P CB 0.076 31.827 31.700 0.085 0.000 0.787 129 A N -0.640 122.122 122.820 -0.097 0.000 1.933 129 A HA -0.114 4.206 4.320 0.000 0.000 0.218 129 A C 2.025 179.581 177.584 -0.047 0.000 1.175 129 A CA 1.407 53.416 52.037 -0.046 0.000 0.628 129 A CB -1.501 17.479 19.000 -0.034 0.000 0.814 129 A HN 0.160 nan 8.150 nan 0.000 0.444 130 L N -1.327 119.845 121.223 -0.085 0.000 2.585 130 L HA 0.099 4.439 4.340 0.000 0.000 0.226 130 L C 0.720 177.542 176.870 -0.080 0.000 1.113 130 L CA 0.217 55.023 54.840 -0.055 0.000 0.876 130 L CB -0.281 41.775 42.059 -0.005 0.000 1.072 130 L HN 0.492 nan 8.230 nan 0.000 0.468 131 N N 1.958 120.575 118.700 -0.138 0.000 2.705 131 N HA -0.265 4.475 4.740 0.000 0.000 0.255 131 N C -0.251 175.232 175.510 -0.044 0.000 1.008 131 N CA 0.828 53.854 53.050 -0.039 0.000 0.742 131 N CB -0.655 37.900 38.487 0.113 0.000 0.906 131 N HN 0.440 nan 8.380 nan 0.000 0.541 132 K N 0.698 120.912 120.400 -0.309 0.000 2.513 132 K HA 0.479 4.799 4.320 0.000 0.000 0.251 132 K C -1.372 175.057 176.600 -0.285 0.000 0.939 132 K CA -0.942 55.202 56.287 -0.237 0.000 0.793 132 K CB 0.908 33.209 32.500 -0.331 0.000 1.241 132 K HN 0.117 nan 8.250 nan 0.000 0.431 133 L N 4.798 125.956 121.223 -0.109 0.000 2.275 133 L HA 0.522 4.862 4.340 0.000 0.000 0.288 133 L C -1.631 175.123 176.870 -0.194 0.000 1.046 133 L CA 0.094 54.931 54.840 -0.005 0.000 0.805 133 L CB 0.415 42.551 42.059 0.129 0.000 1.193 133 L HN 0.483 nan 8.230 nan 0.000 0.426 134 F N 4.785 124.731 119.950 -0.005 0.000 2.444 134 F HA 0.609 5.136 4.527 0.000 0.000 0.342 134 F C 0.275 176.096 175.800 0.036 0.000 1.121 134 F CA -0.538 57.461 58.000 -0.001 0.000 0.997 134 F CB 1.292 40.286 39.000 -0.009 0.000 1.130 134 F HN 0.695 nan 8.300 nan 0.000 0.454 135 C N 1.071 120.475 119.300 0.173 0.000 3.173 135 C HA 0.670 5.130 4.460 0.000 0.000 0.310 135 C C -0.716 174.372 174.990 0.163 0.000 1.306 135 C CA -1.110 58.008 59.018 0.166 0.000 1.426 135 C CB 1.196 29.036 27.740 0.167 0.000 1.800 135 C HN 0.850 nan 8.230 nan 0.000 0.470 136 Q N 0.664 120.561 119.800 0.163 0.000 2.312 136 Q HA 0.440 4.780 4.340 0.000 0.000 0.236 136 Q C -0.259 175.798 176.000 0.096 0.000 0.965 136 Q CA -0.618 55.286 55.803 0.168 0.000 0.894 136 Q CB 0.972 29.802 28.738 0.152 0.000 1.225 136 Q HN 0.725 nan 8.270 nan 0.000 0.478 137 L N 1.788 123.008 121.223 -0.005 0.000 2.584 137 L HA 0.048 4.388 4.340 0.000 0.000 0.272 137 L C 0.285 177.110 176.870 -0.074 0.000 1.195 137 L CA 1.599 56.300 54.840 -0.231 0.000 0.920 137 L CB -0.297 41.367 42.059 -0.657 0.000 1.173 137 L HN 0.848 nan 8.230 nan 0.000 0.489 138 A N 2.736 125.535 122.820 -0.035 0.000 2.847 138 A HA -0.195 4.125 4.320 0.000 0.000 0.263 138 A C 0.651 178.265 177.584 0.049 0.000 1.391 138 A CA 1.264 53.305 52.037 0.007 0.000 0.866 138 A CB -2.160 16.826 19.000 -0.023 0.000 1.057 138 A HN 0.633 nan 8.150 nan 0.000 0.673 139 K N 0.326 120.778 120.400 0.086 0.000 2.095 139 K HA 0.506 4.826 4.320 0.000 0.000 0.252 139 K C 0.282 176.955 176.600 0.122 0.000 0.977 139 K CA -0.241 56.101 56.287 0.092 0.000 0.900 139 K CB 0.599 33.159 32.500 0.100 0.000 1.060 139 K HN 0.307 nan 8.250 nan 0.000 0.449 140 T N 1.422 116.029 114.554 0.088 0.000 2.867 140 T HA 0.044 4.394 4.350 0.000 0.000 0.297 140 T C -0.015 174.788 174.700 0.172 0.000 0.989 140 T CA 0.089 62.246 62.100 0.095 0.000 1.159 140 T CB -0.343 68.519 68.868 -0.011 0.000 0.928 140 T HN 0.416 nan 8.240 nan 0.000 0.538 141 C N 7.800 127.251 119.300 0.252 0.000 2.294 141 C HA 0.369 4.829 4.460 0.000 0.000 0.319 141 C C -2.255 172.911 174.990 0.293 0.000 1.164 141 C CA -1.930 57.273 59.018 0.308 0.000 1.497 141 C CB -0.035 27.975 27.740 0.450 0.000 2.061 141 C HN 0.616 nan 8.230 nan 0.000 0.438 142 P HA 0.232 nan 4.420 nan 0.000 0.276 142 P C -0.591 176.713 177.300 0.006 0.000 1.264 142 P CA 0.286 63.486 63.100 0.167 0.000 0.769 142 P CB 0.581 32.382 31.700 0.169 0.000 0.840 143 V N 5.173 125.019 119.914 -0.113 0.000 2.407 143 V HA 0.234 4.354 4.120 0.000 0.000 0.291 143 V C 0.228 176.117 176.094 -0.343 0.000 1.018 143 V CA -0.604 61.515 62.300 -0.302 0.000 0.842 143 V CB 1.424 33.200 31.823 -0.078 0.000 0.996 143 V HN 0.439 nan 8.190 nan 0.000 0.426 144 Q N 4.396 123.936 119.800 -0.432 0.000 2.293 144 Q HA 0.623 4.963 4.340 0.000 0.000 0.251 144 Q C -1.040 174.731 176.000 -0.381 0.000 0.930 144 Q CA -0.358 55.204 55.803 -0.400 0.000 0.893 144 Q CB 1.776 30.314 28.738 -0.333 0.000 1.215 144 Q HN 0.593 nan 8.270 nan 0.000 0.425 145 L N 2.118 123.100 121.223 -0.403 0.000 2.305 145 L HA 0.459 4.799 4.340 0.000 0.000 0.284 145 L C -1.065 175.573 176.870 -0.387 0.000 1.013 145 L CA -0.597 54.090 54.840 -0.254 0.000 0.819 145 L CB 0.660 42.707 42.059 -0.019 0.000 1.227 145 L HN 0.537 nan 8.230 nan 0.000 0.417 146 W N 3.808 124.995 121.300 -0.189 0.000 2.529 146 W HA 0.648 5.308 4.660 0.000 0.000 0.321 146 W C -0.455 176.034 176.519 -0.051 0.000 1.047 146 W CA -0.732 56.542 57.345 -0.119 0.000 1.216 146 W CB 2.100 31.471 29.460 -0.148 0.000 1.357 146 W HN 0.206 nan 8.180 nan 0.000 0.489 147 V N -0.470 119.593 119.914 0.249 0.000 2.876 147 V HA 0.469 4.589 4.120 0.000 0.000 0.312 147 V C 0.005 176.216 176.094 0.196 0.000 1.085 147 V CA -0.822 61.611 62.300 0.223 0.000 0.945 147 V CB 2.324 34.264 31.823 0.196 0.000 1.017 147 V HN 0.541 nan 8.190 nan 0.000 0.428 148 D N 1.809 122.308 120.400 0.165 0.000 2.194 148 D HA 0.084 4.724 4.640 0.000 0.000 0.204 148 D C 0.934 177.309 176.300 0.124 0.000 0.964 148 D CA 1.724 55.798 54.000 0.123 0.000 0.846 148 D CB 0.433 41.282 40.800 0.082 0.000 0.962 148 D HN 0.893 nan 8.370 nan 0.000 0.490 149 S N -1.519 114.282 115.700 0.169 0.000 2.588 149 S HA 0.443 4.913 4.470 0.000 0.000 0.275 149 S C -0.483 174.223 174.600 0.176 0.000 1.130 149 S CA -0.933 57.370 58.200 0.171 0.000 0.855 149 S CB 2.017 65.328 63.200 0.184 0.000 1.116 149 S HN -0.166 nan 8.310 nan 0.000 0.472 150 T N 3.876 118.485 114.554 0.091 0.000 2.779 150 T HA 0.448 4.798 4.350 0.000 0.000 0.296 150 T C -2.367 172.228 174.700 -0.176 0.000 0.938 150 T CA -0.445 61.639 62.100 -0.026 0.000 1.119 150 T CB 0.023 68.876 68.868 -0.025 0.000 0.891 150 T HN 0.463 nan 8.240 nan 0.000 0.526 151 P HA 0.338 nan 4.420 nan 0.000 0.274 151 P C -2.550 174.503 177.300 -0.412 0.000 1.237 151 P CA -1.804 60.719 63.100 -0.961 0.000 0.793 151 P CB -0.462 30.713 31.700 -0.876 0.000 0.977 152 P HA 0.155 nan 4.420 nan 0.000 0.268 152 P C -2.336 174.891 177.300 -0.121 0.000 1.208 152 P CA -0.824 62.199 63.100 -0.128 0.000 0.777 152 P CB -1.213 30.451 31.700 -0.060 0.000 0.875 153 P HA 0.052 nan 4.420 nan 0.000 0.264 153 P C 0.981 178.241 177.300 -0.067 0.000 1.183 153 P CA 1.288 64.346 63.100 -0.070 0.000 0.763 153 P CB 0.059 31.730 31.700 -0.048 0.000 0.807 154 G N 1.179 109.937 108.800 -0.069 0.000 2.194 154 G HA2 -0.211 3.749 3.960 0.000 0.000 0.236 154 G HA3 -0.211 3.749 3.960 0.000 0.000 0.236 154 G C 0.346 175.200 174.900 -0.077 0.000 0.987 154 G CA -0.006 45.056 45.100 -0.062 0.000 0.635 154 G HN 0.618 nan 8.290 nan 0.000 0.520 155 T N 2.345 116.836 114.554 -0.105 0.000 2.930 155 T HA 0.533 4.883 4.350 0.000 0.000 0.306 155 T C 0.641 175.269 174.700 -0.120 0.000 1.045 155 T CA 0.328 62.349 62.100 -0.130 0.000 1.134 155 T CB 0.855 69.603 68.868 -0.199 0.000 0.961 155 T HN 0.470 nan 8.240 nan 0.000 0.545 156 R N 1.144 121.572 120.500 -0.119 0.000 2.867 156 R HA 0.724 5.064 4.340 0.000 0.000 0.268 156 R C -1.495 174.731 176.300 -0.123 0.000 1.014 156 R CA -0.956 55.081 56.100 -0.105 0.000 0.946 156 R CB 1.998 32.251 30.300 -0.080 0.000 1.208 156 R HN 0.341 nan 8.270 nan 0.000 0.477 157 V N 1.684 121.543 119.914 -0.092 0.000 2.483 157 V HA 0.461 4.581 4.120 0.000 0.000 0.297 157 V C -0.299 175.787 176.094 -0.012 0.000 1.027 157 V CA -0.808 61.452 62.300 -0.067 0.000 0.855 157 V CB 1.720 33.534 31.823 -0.015 0.000 0.995 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.195 123.693 120.500 -0.004 0.000 2.637 158 R HA 0.847 5.187 4.340 0.000 0.000 0.291 158 R C -0.671 175.650 176.300 0.036 0.000 0.963 158 R CA -0.390 55.716 56.100 0.009 0.000 0.901 158 R CB 1.859 32.149 30.300 -0.016 0.000 1.160 158 R HN 0.829 nan 8.270 nan 0.000 0.457 159 A N 5.153 127.985 122.820 0.020 0.000 2.331 159 A HA 0.614 4.934 4.320 0.000 0.000 0.320 159 A C -0.988 176.548 177.584 -0.081 0.000 1.138 159 A CA -0.747 51.249 52.037 -0.068 0.000 0.790 159 A CB 1.373 20.229 19.000 -0.240 0.000 1.206 159 A HN 0.804 nan 8.150 nan 0.000 0.470 160 M N 2.685 122.224 119.600 -0.102 0.000 2.378 160 M HA 0.674 5.154 4.480 0.000 0.000 0.289 160 M C -1.136 175.086 176.300 -0.131 0.000 1.136 160 M CA -0.490 54.755 55.300 -0.091 0.000 0.917 160 M CB 2.012 34.575 32.600 -0.062 0.000 1.669 160 M HN 0.892 nan 8.290 nan 0.000 0.461 161 A N 5.230 127.969 122.820 -0.136 0.000 2.305 161 A HA 0.843 5.163 4.320 0.000 0.000 0.322 161 A C -0.836 176.624 177.584 -0.208 0.000 1.187 161 A CA -0.756 51.178 52.037 -0.172 0.000 0.825 161 A CB 0.523 19.434 19.000 -0.148 0.000 1.164 161 A HN 0.920 nan 8.150 nan 0.000 0.498 162 I N -1.762 118.682 120.570 -0.210 0.000 2.934 162 I HA 0.643 4.813 4.170 0.000 0.000 0.306 162 I C -1.249 174.736 176.117 -0.220 0.000 1.110 162 I CA -1.171 60.012 61.300 -0.195 0.000 1.019 162 I CB 1.512 39.464 38.000 -0.079 0.000 1.227 162 I HN 0.543 nan 8.210 nan 0.000 0.434 163 Y N 2.563 122.852 120.300 -0.017 0.000 2.511 163 Y HA 0.130 4.680 4.550 0.000 0.000 0.332 163 Y C 1.518 177.423 175.900 0.008 0.000 1.177 163 Y CA 0.126 58.226 58.100 0.000 0.000 1.422 163 Y CB 0.792 39.278 38.460 0.044 0.000 1.271 163 Y HN 0.642 nan 8.280 nan 0.000 0.550 164 K N 1.737 122.235 120.400 0.164 0.000 2.103 164 K HA -0.093 4.227 4.320 0.000 0.000 0.204 164 K C -0.139 176.522 176.600 0.101 0.000 1.052 164 K CA 0.779 57.119 56.287 0.088 0.000 0.945 164 K CB 0.142 32.672 32.500 0.049 0.000 0.722 164 K HN 0.737 nan 8.250 nan 0.000 0.443 165 Q N 0.800 120.687 119.800 0.145 0.000 2.297 165 Q HA -0.004 4.336 4.340 0.000 0.000 0.267 165 Q C 1.054 177.101 176.000 0.078 0.000 1.006 165 Q CA -0.073 55.797 55.803 0.111 0.000 0.896 165 Q CB 1.530 30.366 28.738 0.164 0.000 1.186 165 Q HN 0.300 nan 8.270 nan 0.000 0.392 166 S N 2.208 117.922 115.700 0.024 0.000 2.400 166 S HA -0.251 4.219 4.470 0.000 0.000 0.232 166 S C 1.599 176.173 174.600 -0.043 0.000 1.025 166 S CA 1.375 59.577 58.200 0.003 0.000 0.993 166 S CB -0.096 63.100 63.200 -0.007 0.000 0.808 166 S HN 0.781 nan 8.310 nan 0.000 0.478 167 Q N 0.624 120.345 119.800 -0.131 0.000 2.436 167 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 167 Q C 0.721 176.498 176.000 -0.372 0.000 0.965 167 Q CA 1.257 56.902 55.803 -0.263 0.000 0.910 167 Q CB -0.664 27.857 28.738 -0.363 0.000 0.980 167 Q HN 0.764 nan 8.270 nan 0.000 0.491 168 H N -0.736 118.314 119.070 -0.033 0.000 2.755 168 H HA 0.300 4.856 4.556 0.000 0.000 0.273 168 H C 1.240 176.606 175.328 0.063 0.000 1.055 168 H CA -0.144 55.861 56.048 -0.073 0.000 1.191 168 H CB 0.440 30.047 29.762 -0.257 0.000 1.536 168 H HN 0.211 nan 8.280 nan 0.000 0.529 169 M N 1.121 120.814 119.600 0.155 0.000 2.394 169 M HA -0.098 4.382 4.480 0.000 0.000 0.264 169 M C 1.875 178.251 176.300 0.127 0.000 1.073 169 M CA 1.367 56.761 55.300 0.157 0.000 1.111 169 M CB 0.147 32.799 32.600 0.086 0.000 1.401 169 M HN 0.150 nan 8.290 nan 0.000 0.448 170 T N -2.785 111.828 114.554 0.099 0.000 3.113 170 T HA 0.042 4.392 4.350 0.000 0.000 0.256 170 T C 0.548 175.312 174.700 0.107 0.000 1.131 170 T CA -0.110 62.038 62.100 0.080 0.000 1.074 170 T CB -0.236 68.662 68.868 0.052 0.000 0.944 170 T HN 0.424 nan 8.240 nan 0.000 0.516 171 E N 1.539 121.838 120.200 0.165 0.000 2.259 171 E HA 0.322 4.672 4.350 0.000 0.000 0.281 171 E C -0.669 176.051 176.600 0.200 0.000 1.037 171 E CA -0.569 55.943 56.400 0.188 0.000 0.854 171 E CB 0.984 30.798 29.700 0.190 0.000 1.051 171 E HN 0.084 nan 8.360 nan 0.000 0.409 172 V N 5.321 125.292 119.914 0.095 0.000 2.493 172 V HA -0.053 4.067 4.120 0.000 0.000 0.292 172 V C 0.159 176.227 176.094 -0.044 0.000 1.016 172 V CA -0.069 62.215 62.300 -0.027 0.000 1.097 172 V CB 0.938 32.704 31.823 -0.095 0.000 0.947 172 V HN 0.480 nan 8.190 nan 0.000 0.479 173 V N 8.104 127.894 119.914 -0.208 0.000 2.479 173 V HA 0.333 4.453 4.120 0.000 0.000 0.281 173 V C 0.516 176.478 176.094 -0.222 0.000 1.031 173 V CA 0.046 62.157 62.300 -0.315 0.000 1.038 173 V CB 0.175 31.698 31.823 -0.500 0.000 0.981 173 V HN 1.054 nan 8.190 nan 0.000 0.478 174 R N 4.027 124.486 120.500 -0.068 0.000 2.799 174 R HA 0.679 5.019 4.340 0.000 0.000 0.270 174 R C -0.673 175.686 176.300 0.098 0.000 1.010 174 R CA -1.201 54.922 56.100 0.038 0.000 0.916 174 R CB 1.725 32.072 30.300 0.078 0.000 1.228 174 R HN 0.426 nan 8.270 nan 0.000 0.469 175 R N 0.351 120.933 120.500 0.136 0.000 2.734 175 R HA 0.115 4.455 4.340 0.000 0.000 0.266 175 R C 0.505 176.892 176.300 0.145 0.000 1.044 175 R CA 0.007 56.187 56.100 0.133 0.000 1.128 175 R CB 0.250 30.625 30.300 0.126 0.000 1.010 175 R HN 0.810 nan 8.270 nan 0.000 0.461 176 C N 1.079 120.489 119.300 0.183 0.000 2.633 176 C HA 0.255 4.715 4.460 0.000 0.000 0.345 176 C C -1.213 173.856 174.990 0.131 0.000 1.384 176 C CA -1.550 57.570 59.018 0.168 0.000 2.418 176 C CB 0.291 28.161 27.740 0.217 0.000 2.425 176 C HN 0.597 nan 8.230 nan 0.000 0.705 177 P HA -0.082 nan 4.420 nan 0.000 0.222 177 P C 1.185 178.531 177.300 0.076 0.000 1.147 177 P CA 1.841 64.987 63.100 0.077 0.000 0.790 177 P CB -0.302 31.437 31.700 0.066 0.000 0.780 178 H N -1.065 117.999 119.070 -0.011 0.000 2.306 178 H HA -0.039 4.517 4.556 0.000 0.000 0.307 178 H C 1.829 177.100 175.328 -0.095 0.000 1.061 178 H CA 1.772 57.767 56.048 -0.090 0.000 1.359 178 H CB -0.784 28.864 29.762 -0.189 0.000 1.407 178 H HN 0.127 nan 8.280 nan 0.000 0.517 179 H N -0.125 118.822 119.070 -0.204 0.000 2.457 179 H HA -0.058 4.498 4.556 0.000 0.000 0.294 179 H C 1.940 177.170 175.328 -0.163 0.000 1.064 179 H CA 1.282 57.172 56.048 -0.263 0.000 1.330 179 H CB 0.116 29.847 29.762 -0.052 0.000 1.395 179 H HN 0.751 nan 8.280 nan 0.000 0.541 180 E N 1.133 121.344 120.200 0.019 0.000 2.409 180 E HA -0.125 4.225 4.350 0.000 0.000 0.198 180 E C 1.241 177.820 176.600 -0.034 0.000 1.024 180 E CA 0.717 57.123 56.400 0.012 0.000 0.861 180 E CB 0.112 29.836 29.700 0.041 0.000 0.788 180 E HN 0.423 nan 8.360 nan 0.000 0.521 181 R N -0.440 120.009 120.500 -0.086 0.000 2.509 181 R HA 0.262 4.602 4.340 0.000 0.000 0.300 181 R C 0.880 177.114 176.300 -0.111 0.000 0.985 181 R CA -0.155 55.897 56.100 -0.080 0.000 1.092 181 R CB 0.283 30.550 30.300 -0.054 0.000 1.237 181 R HN 0.183 nan 8.270 nan 0.000 0.546 182 C N 0.405 119.613 119.300 -0.155 0.000 2.500 182 C HA 0.065 4.525 4.460 0.000 0.000 0.273 182 C C 1.073 176.030 174.990 -0.054 0.000 1.428 182 C CA 0.471 59.408 59.018 -0.135 0.000 1.766 182 C CB -0.549 27.103 27.740 -0.147 0.000 1.817 182 C HN 0.573 nan 8.230 nan 0.000 0.543 183 S N 0.899 116.570 115.700 -0.048 0.000 3.635 183 S HA -0.178 4.292 4.470 0.000 0.000 0.328 183 S C 0.135 174.717 174.600 -0.029 0.000 1.135 183 S CA 1.052 59.230 58.200 -0.036 0.000 0.942 183 S CB -1.278 61.907 63.200 -0.026 0.000 0.930 183 S HN 0.936 nan 8.310 nan 0.000 0.512 184 D N 0.605 120.988 120.400 -0.028 0.000 2.538 184 D HA 0.300 4.940 4.640 0.000 0.000 0.234 184 D C 0.322 176.598 176.300 -0.040 0.000 1.191 184 D CA 0.053 54.040 54.000 -0.021 0.000 0.828 184 D CB 0.005 40.803 40.800 -0.004 0.000 0.981 184 D HN 0.335 nan 8.370 nan 0.000 0.490 185 S N 0.789 116.456 115.700 -0.054 0.000 2.549 185 S HA 0.015 4.485 4.470 0.000 0.000 0.286 185 S C 0.826 175.383 174.600 -0.073 0.000 1.314 185 S CA -0.389 57.762 58.200 -0.081 0.000 1.062 185 S CB 0.618 63.765 63.200 -0.089 0.000 0.865 185 S HN 0.338 nan 8.310 nan 0.000 0.498 186 D N 2.649 122.995 120.400 -0.091 0.000 2.328 186 D HA 0.192 4.832 4.640 0.000 0.000 0.221 186 D C 1.291 177.547 176.300 -0.073 0.000 1.072 186 D CA 0.584 54.544 54.000 -0.067 0.000 0.850 186 D CB -0.611 40.157 40.800 -0.055 0.000 0.922 186 D HN 0.881 nan 8.370 nan 0.000 0.516 187 G N -0.126 108.619 108.800 -0.093 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 0.519 175.355 174.900 -0.107 0.000 0.982 187 G CA 0.540 45.590 45.100 -0.084 0.000 0.632 187 G HN 0.432 nan 8.290 nan 0.000 0.529 188 L N 0.007 121.134 121.223 -0.159 0.000 2.678 188 L HA 0.841 5.181 4.340 0.000 0.000 0.211 188 L C 1.677 178.257 176.870 -0.484 0.000 1.043 188 L CA 1.468 56.199 54.840 -0.182 0.000 0.881 188 L CB -0.373 41.661 42.059 -0.041 0.000 1.361 188 L HN 0.831 nan 8.230 nan 0.000 0.484 189 A N 1.958 124.319 122.820 -0.765 0.000 2.450 189 A HA 0.554 4.875 4.320 0.000 0.000 0.255 189 A C -2.304 174.854 177.584 -0.711 0.000 1.096 189 A CA -0.914 50.326 52.037 -1.329 0.000 0.778 189 A CB -0.827 17.549 19.000 -1.040 0.000 1.031 189 A HN 0.219 nan 8.150 nan 0.000 0.494 190 P HA 0.140 nan 4.420 nan 0.000 0.268 190 P C -1.968 175.179 177.300 -0.256 0.000 1.205 190 P CA -1.069 61.783 63.100 -0.413 0.000 0.771 190 P CB 0.144 31.582 31.700 -0.436 0.000 0.858 191 P HA -0.156 nan 4.420 nan 0.000 0.221 191 P C 0.940 178.237 177.300 -0.005 0.000 1.145 191 P CA 1.439 64.496 63.100 -0.071 0.000 0.795 191 P CB -0.023 31.644 31.700 -0.054 0.000 0.775 192 Q N -1.924 117.888 119.800 0.020 0.000 2.378 192 Q HA -0.034 4.306 4.340 0.000 0.000 0.205 192 Q C 0.679 176.773 176.000 0.158 0.000 0.954 192 Q CA 0.490 56.349 55.803 0.093 0.000 0.901 192 Q CB -0.631 28.164 28.738 0.095 0.000 0.981 192 Q HN 0.518 nan 8.270 nan 0.000 0.483 193 H N 0.578 119.595 119.070 -0.089 0.000 2.955 193 H HA -0.017 4.539 4.556 0.000 0.000 0.290 193 H C 0.814 176.187 175.328 0.075 0.000 1.047 193 H CA -0.512 55.554 56.048 0.031 0.000 1.484 193 H CB 1.173 30.937 29.762 0.004 0.000 1.501 193 H HN 0.122 nan 8.280 nan 0.000 0.521 194 L N 5.214 126.540 121.223 0.172 0.000 2.012 194 L HA -0.066 4.274 4.340 0.000 0.000 0.210 194 L C 0.575 177.478 176.870 0.054 0.000 1.073 194 L CA 1.789 56.689 54.840 0.100 0.000 0.748 194 L CB 0.054 42.162 42.059 0.080 0.000 0.891 194 L HN 0.503 nan 8.230 nan 0.000 0.431 195 I N 0.629 121.224 120.570 0.042 0.000 2.321 195 I HA 0.272 4.442 4.170 0.000 0.000 0.291 195 I C -0.038 176.165 176.117 0.144 0.000 0.998 195 I CA -0.362 60.880 61.300 -0.096 0.000 1.227 195 I CB 0.983 38.858 38.000 -0.209 0.000 1.368 195 I HN 0.102 nan 8.210 nan 0.000 0.466 196 R N 4.444 125.022 120.500 0.131 0.000 2.778 196 R HA 0.709 5.049 4.340 0.000 0.000 0.277 196 R C -1.137 175.303 176.300 0.234 0.000 0.977 196 R CA -0.955 55.323 56.100 0.296 0.000 0.950 196 R CB 2.579 32.993 30.300 0.190 0.000 1.165 196 R HN 0.298 nan 8.270 nan 0.000 0.474 197 V N 1.540 121.569 119.914 0.192 0.000 2.439 197 V HA 0.181 4.301 4.120 0.000 0.000 0.282 197 V C 0.098 176.217 176.094 0.042 0.000 1.039 197 V CA -0.455 61.848 62.300 0.005 0.000 0.913 197 V CB 1.391 33.141 31.823 -0.122 0.000 0.983 197 V HN 0.706 nan 8.190 nan 0.000 0.460 198 E N 3.063 123.264 120.200 0.003 0.000 2.216 198 E HA 0.511 4.861 4.350 0.000 0.000 0.279 198 E C 0.837 177.451 176.600 0.024 0.000 0.997 198 E CA 0.255 56.673 56.400 0.030 0.000 0.817 198 E CB 1.232 30.956 29.700 0.040 0.000 1.096 198 E HN 1.008 nan 8.360 nan 0.000 0.393 199 G N 4.069 112.879 108.800 0.017 0.000 2.273 199 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 199 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 199 G C -0.313 174.588 174.900 0.001 0.000 1.047 199 G CA 0.519 45.626 45.100 0.011 0.000 0.869 199 G HN 0.514 nan 8.290 nan 0.000 0.502 200 N N -0.400 118.296 118.700 -0.006 0.000 2.581 200 N HA 0.332 5.072 4.740 0.000 0.000 0.279 200 N C 1.179 176.683 175.510 -0.010 0.000 1.124 200 N CA -0.721 52.315 53.050 -0.024 0.000 0.833 200 N CB 0.890 39.341 38.487 -0.060 0.000 1.338 200 N HN 0.043 nan 8.380 nan 0.000 0.533 201 L N 1.989 123.207 121.223 -0.008 0.000 2.551 201 L HA 0.107 4.447 4.340 0.000 0.000 0.228 201 L C 1.819 178.688 176.870 -0.003 0.000 1.153 201 L CA 0.609 55.450 54.840 0.001 0.000 0.851 201 L CB 0.050 42.106 42.059 -0.004 0.000 0.959 201 L HN 0.295 nan 8.230 nan 0.000 0.451 202 R N 0.294 120.782 120.500 -0.020 0.000 2.317 202 R HA 0.249 4.589 4.340 0.000 0.000 0.208 202 R C 0.800 177.076 176.300 -0.041 0.000 0.914 202 R CA -0.041 56.042 56.100 -0.028 0.000 1.060 202 R CB 0.187 30.464 30.300 -0.040 0.000 1.015 202 R HN 0.175 nan 8.270 nan 0.000 0.498 203 A N 2.098 124.894 122.820 -0.041 0.000 2.511 203 A HA 0.039 4.359 4.320 0.000 0.000 0.242 203 A C -0.187 177.349 177.584 -0.080 0.000 1.069 203 A CA 0.345 52.323 52.037 -0.098 0.000 0.763 203 A CB 0.232 19.170 19.000 -0.103 0.000 1.001 203 A HN 0.209 nan 8.150 nan 0.000 0.498 204 E N 0.421 120.521 120.200 -0.166 0.000 2.238 204 E HA 0.466 4.816 4.350 0.000 0.000 0.267 204 E C -1.798 174.670 176.600 -0.219 0.000 0.887 204 E CA -0.309 56.040 56.400 -0.085 0.000 0.769 204 E CB 1.783 31.459 29.700 -0.041 0.000 1.187 204 E HN 0.655 nan 8.360 nan 0.000 0.416 205 Y N 1.566 121.841 120.300 -0.041 0.000 2.335 205 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 205 Y C -0.444 175.468 175.900 0.020 0.000 0.977 205 Y CA -0.971 57.101 58.100 -0.047 0.000 1.114 205 Y CB 1.218 39.512 38.460 -0.276 0.000 1.182 205 Y HN 0.334 nan 8.280 nan 0.000 0.463 206 L N 4.356 125.733 121.223 0.255 0.000 2.313 206 L HA 0.531 4.871 4.340 0.000 0.000 0.283 206 L C -1.112 175.937 176.870 0.298 0.000 1.013 206 L CA -0.527 54.437 54.840 0.205 0.000 0.816 206 L CB 1.116 43.244 42.059 0.116 0.000 1.236 206 L HN 0.492 nan 8.230 nan 0.000 0.419 207 D N 3.998 124.541 120.400 0.238 0.000 2.443 207 D HA 0.133 4.773 4.640 0.000 0.000 0.221 207 D C -0.612 175.790 176.300 0.170 0.000 1.097 207 D CA -0.068 54.087 54.000 0.259 0.000 0.865 207 D CB 0.920 41.863 40.800 0.238 0.000 1.034 207 D HN 0.520 nan 8.370 nan 0.000 0.511 208 D N 1.671 122.150 120.400 0.130 0.000 2.487 208 D HA -0.070 4.570 4.640 0.000 0.000 0.243 208 D C 1.486 177.759 176.300 -0.046 0.000 1.154 208 D CA -0.017 53.998 54.000 0.025 0.000 0.876 208 D CB 0.957 41.746 40.800 -0.018 0.000 1.161 208 D HN 0.429 nan 8.370 nan 0.000 0.478 209 R N 3.366 123.828 120.500 -0.065 0.000 2.189 209 R HA -0.082 4.258 4.340 0.000 0.000 0.223 209 R C 0.632 176.736 176.300 -0.326 0.000 1.092 209 R CA 0.796 56.837 56.100 -0.098 0.000 0.989 209 R CB 0.055 30.334 30.300 -0.035 0.000 0.876 209 R HN 0.294 nan 8.270 nan 0.000 0.457 210 N N 0.482 118.966 118.700 -0.361 0.000 2.508 210 N HA -0.065 4.675 4.740 0.000 0.000 0.186 210 N C 1.654 176.763 175.510 -0.669 0.000 1.034 210 N CA 1.865 54.641 53.050 -0.457 0.000 0.885 210 N CB 0.002 38.354 38.487 -0.225 0.000 1.135 210 N HN 0.409 nan 8.380 nan 0.000 0.435 211 T N -2.045 112.250 114.554 -0.431 0.000 3.067 211 T HA 0.098 4.448 4.350 0.000 0.000 0.257 211 T C 0.512 175.117 174.700 -0.159 0.000 1.105 211 T CA 0.052 61.993 62.100 -0.266 0.000 1.104 211 T CB -0.313 68.493 68.868 -0.104 0.000 0.925 211 T HN 0.107 nan 8.240 nan 0.000 0.498 212 F N 0.258 120.221 119.950 0.022 0.000 2.890 212 F HA -0.203 4.324 4.527 0.000 0.000 0.346 212 F C 0.735 176.535 175.800 0.000 0.000 0.660 212 F CA 0.036 58.058 58.000 0.036 0.000 1.091 212 F CB -2.258 36.758 39.000 0.026 0.000 1.535 212 F HN 0.256 nan 8.300 nan 0.000 0.314 213 R N 0.333 120.876 120.500 0.072 0.000 2.641 213 R HA 0.368 4.708 4.340 0.000 0.000 0.269 213 R C 0.144 176.472 176.300 0.047 0.000 1.074 213 R CA -0.157 55.915 56.100 -0.048 0.000 1.133 213 R CB 0.336 30.603 30.300 -0.054 0.000 1.029 213 R HN 0.398 nan 8.270 nan 0.000 0.488 214 H N -0.283 118.707 119.070 -0.134 0.000 2.467 214 H HA 0.343 4.899 4.556 0.000 0.000 0.331 214 H C -0.124 175.123 175.328 -0.135 0.000 1.120 214 H CA -0.735 55.139 56.048 -0.290 0.000 1.270 214 H CB 1.646 30.895 29.762 -0.854 0.000 1.466 214 H HN 0.659 nan 8.280 nan 0.000 0.504 215 S N 1.439 117.230 115.700 0.153 0.000 2.596 215 S HA 0.510 4.980 4.470 0.000 0.000 0.270 215 S C -1.398 173.277 174.600 0.125 0.000 1.155 215 S CA -0.930 57.333 58.200 0.104 0.000 0.827 215 S CB 1.934 65.158 63.200 0.039 0.000 1.130 215 S HN 0.434 nan 8.310 nan 0.000 0.467 216 V N 0.943 120.849 119.914 -0.012 0.000 2.638 216 V HA 0.870 4.990 4.120 0.000 0.000 0.306 216 V C -1.226 174.782 176.094 -0.144 0.000 1.052 216 V CA -0.455 61.697 62.300 -0.247 0.000 0.885 216 V CB 1.422 32.968 31.823 -0.461 0.000 0.999 216 V HN 1.160 nan 8.190 nan 0.000 0.424 217 V N 7.474 127.280 119.914 -0.180 0.000 2.789 217 V HA 0.900 5.021 4.120 0.000 0.000 0.311 217 V C -0.863 175.159 176.094 -0.119 0.000 1.073 217 V CA 0.214 62.455 62.300 -0.099 0.000 0.921 217 V CB 2.260 34.041 31.823 -0.069 0.000 1.009 217 V HN 1.377 nan 8.190 nan 0.000 0.426 218 V N 3.708 123.567 119.914 -0.092 0.000 3.078 218 V HA 0.812 4.932 4.120 0.000 0.000 0.311 218 V C -2.931 173.112 176.094 -0.085 0.000 1.138 218 V CA -2.741 59.501 62.300 -0.097 0.000 1.007 218 V CB 1.919 33.673 31.823 -0.114 0.000 1.045 218 V HN 0.730 nan 8.190 nan 0.000 0.432 219 P HA 0.163 nan 4.420 nan 0.000 0.268 219 P C -0.366 176.879 177.300 -0.091 0.000 1.204 219 P CA 0.028 63.079 63.100 -0.081 0.000 0.768 219 P CB 0.319 31.976 31.700 -0.072 0.000 0.842 220 C N 5.382 124.623 119.300 -0.099 0.000 2.464 220 C HA 0.236 4.696 4.460 0.000 0.000 0.370 220 C C 0.185 175.113 174.990 -0.103 0.000 1.267 220 C CA -0.231 58.725 59.018 -0.104 0.000 1.781 220 C CB -1.554 26.113 27.740 -0.123 0.000 2.431 220 C HN 0.461 nan 8.230 nan 0.000 0.556 221 E N 5.668 125.806 120.200 -0.102 0.000 2.222 221 E HA 0.492 4.842 4.350 0.000 0.000 0.272 221 E C -2.164 174.375 176.600 -0.101 0.000 0.982 221 E CA -1.632 54.710 56.400 -0.097 0.000 0.842 221 E CB 1.281 30.925 29.700 -0.095 0.000 1.144 221 E HN 0.574 nan 8.360 nan 0.000 0.397 222 P HA 0.211 nan 4.420 nan 0.000 0.272 222 P C -2.461 174.780 177.300 -0.100 0.000 1.230 222 P CA -1.081 61.967 63.100 -0.087 0.000 0.788 222 P CB -0.439 31.221 31.700 -0.067 0.000 0.949 223 P HA 0.050 nan 4.420 nan 0.000 0.266 223 P C -0.059 177.188 177.300 -0.088 0.000 1.195 223 P CA 0.299 63.324 63.100 -0.127 0.000 0.768 223 P CB 0.383 32.003 31.700 -0.134 0.000 0.838 224 E N 0.379 120.528 120.200 -0.085 0.000 2.410 224 E HA 0.102 4.452 4.350 0.000 0.000 0.255 224 E C -0.189 176.383 176.600 -0.046 0.000 1.194 224 E CA -0.712 55.652 56.400 -0.059 0.000 0.955 224 E CB 0.413 30.081 29.700 -0.054 0.000 0.988 224 E HN 0.152 nan 8.360 nan 0.000 0.461 225 V N 1.622 121.516 119.914 -0.033 0.000 2.557 225 V HA 0.064 4.184 4.120 0.000 0.000 0.301 225 V C 1.298 177.381 176.094 -0.019 0.000 1.026 225 V CA 1.667 63.954 62.300 -0.022 0.000 1.137 225 V CB 0.101 31.914 31.823 -0.016 0.000 0.917 225 V HN 1.048 nan 8.190 nan 0.000 0.484 226 G N 3.785 112.577 108.800 -0.012 0.000 2.148 226 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 226 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 226 G C 0.200 175.096 174.900 -0.008 0.000 0.981 226 G CA 0.214 45.312 45.100 -0.004 0.000 0.670 226 G HN 0.797 nan 8.290 nan 0.000 0.528 227 S N -0.531 115.154 115.700 -0.025 0.000 2.536 227 S HA 0.609 5.079 4.470 0.000 0.000 0.298 227 S C 0.142 174.708 174.600 -0.056 0.000 1.083 227 S CA -0.645 57.527 58.200 -0.046 0.000 0.995 227 S CB 1.752 64.902 63.200 -0.083 0.000 1.058 227 S HN 0.159 nan 8.310 nan 0.000 0.488 228 D N 0.688 121.049 120.400 -0.065 0.000 2.379 228 D HA 0.183 4.823 4.640 0.000 0.000 0.208 228 D C 0.503 176.602 176.300 -0.335 0.000 1.065 228 D CA 0.396 54.375 54.000 -0.035 0.000 0.848 228 D CB 0.318 41.252 40.800 0.224 0.000 0.949 228 D HN 0.600 nan 8.370 nan 0.000 0.509 229 C N -1.824 117.131 119.300 -0.574 0.000 3.291 229 C HA 0.742 5.202 4.460 0.000 0.000 0.316 229 C C -0.054 174.620 174.990 -0.526 0.000 1.391 229 C CA -0.771 57.725 59.018 -0.871 0.000 1.394 229 C CB 1.495 28.043 27.740 -1.988 0.000 1.744 229 C HN 0.017 nan 8.230 nan 0.000 0.461 230 T N 0.662 114.937 114.554 -0.465 0.000 2.929 230 T HA 0.760 5.110 4.350 0.000 0.000 0.284 230 T C -0.341 174.142 174.700 -0.362 0.000 1.014 230 T CA 0.162 62.065 62.100 -0.328 0.000 1.051 230 T CB 1.062 69.791 68.868 -0.233 0.000 1.028 230 T HN 0.970 nan 8.240 nan 0.000 0.485 231 T N 4.256 118.612 114.554 -0.330 0.000 2.841 231 T HA 0.594 4.944 4.350 0.000 0.000 0.283 231 T C -0.549 173.853 174.700 -0.497 0.000 1.000 231 T CA -0.502 61.361 62.100 -0.394 0.000 0.977 231 T CB 0.757 69.404 68.868 -0.368 0.000 0.979 231 T HN 0.524 nan 8.240 nan 0.000 0.446 232 I N 2.463 122.731 120.570 -0.503 0.000 2.441 232 I HA 0.352 4.522 4.170 0.000 0.000 0.295 232 I C -0.401 175.310 176.117 -0.677 0.000 0.994 232 I CA -0.926 60.019 61.300 -0.592 0.000 1.144 232 I CB 1.571 39.237 38.000 -0.557 0.000 1.314 232 I HN 0.684 nan 8.210 nan 0.000 0.445 233 H N 5.326 124.189 119.070 -0.345 0.000 2.597 233 H HA 0.373 4.929 4.556 0.000 0.000 0.303 233 H C -1.254 173.909 175.328 -0.275 0.000 1.057 233 H CA -0.370 55.547 56.048 -0.218 0.000 1.261 233 H CB 0.570 30.266 29.762 -0.110 0.000 1.397 233 H HN 0.335 nan 8.280 nan 0.000 0.461 234 Y N 1.500 121.867 120.300 0.113 0.000 2.376 234 Y HA 0.262 4.812 4.550 0.000 0.000 0.325 234 Y C 0.405 176.323 175.900 0.030 0.000 1.199 234 Y CA -0.635 57.480 58.100 0.025 0.000 1.206 234 Y CB 1.101 39.550 38.460 -0.018 0.000 1.229 234 Y HN 0.607 nan 8.280 nan 0.000 0.480 235 N N 0.910 119.677 118.700 0.112 0.000 2.284 235 N HA 0.357 5.097 4.740 0.000 0.000 0.300 235 N C -1.967 173.488 175.510 -0.092 0.000 1.047 235 N CA -0.836 52.258 53.050 0.073 0.000 0.821 235 N CB 1.504 40.028 38.487 0.061 0.000 1.337 235 N HN 0.431 nan 8.380 nan 0.000 0.482 236 Y N 1.597 121.945 120.300 0.079 0.000 2.331 236 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 236 Y C 0.674 176.533 175.900 -0.067 0.000 0.976 236 Y CA -0.743 57.370 58.100 0.022 0.000 1.137 236 Y CB 1.213 39.684 38.460 0.020 0.000 1.172 236 Y HN 0.430 nan 8.280 nan 0.000 0.478 237 M N 2.259 121.870 119.600 0.018 0.000 2.493 237 M HA 0.207 4.687 4.480 0.000 0.000 0.244 237 M C -0.694 175.430 176.300 -0.293 0.000 1.182 237 M CA 0.165 55.396 55.300 -0.114 0.000 0.981 237 M CB -0.686 31.880 32.600 -0.058 0.000 1.551 237 M HN 0.529 nan 8.290 nan 0.000 0.476 238 C N -0.491 118.662 119.300 -0.247 0.000 3.082 238 C HA 0.516 4.977 4.460 0.000 0.000 0.324 238 C C -0.591 174.281 174.990 -0.197 0.000 1.210 238 C CA -0.991 57.845 59.018 -0.303 0.000 1.366 238 C CB 1.534 29.257 27.740 -0.028 0.000 1.756 238 C HN 0.402 nan 8.230 nan 0.000 0.485 239 Y N 1.683 121.988 120.300 0.009 0.000 2.411 239 Y HA 0.104 4.654 4.550 0.000 0.000 0.333 239 Y C 1.823 177.758 175.900 0.058 0.000 1.186 239 Y CA 0.549 58.681 58.100 0.054 0.000 1.381 239 Y CB 0.706 39.223 38.460 0.094 0.000 1.273 239 Y HN 0.776 nan 8.280 nan 0.000 0.546 240 S N 0.829 116.659 115.700 0.216 0.000 2.407 240 S HA -0.228 4.242 4.470 0.000 0.000 0.235 240 S C 1.933 176.613 174.600 0.133 0.000 1.036 240 S CA 1.805 60.081 58.200 0.127 0.000 1.013 240 S CB -0.395 62.849 63.200 0.073 0.000 0.820 240 S HN 0.811 nan 8.310 nan 0.000 0.476 241 S N -0.468 115.323 115.700 0.153 0.000 2.562 241 S HA 0.090 4.560 4.470 0.000 0.000 0.221 241 S C 0.689 175.362 174.600 0.121 0.000 0.975 241 S CA -0.284 57.975 58.200 0.099 0.000 0.918 241 S CB -0.796 62.430 63.200 0.043 0.000 0.772 241 S HN 0.405 nan 8.310 nan 0.000 0.531 242 C N 4.832 124.249 119.300 0.196 0.000 2.519 242 C HA 0.168 4.628 4.460 0.000 0.000 0.402 242 C C 0.975 176.045 174.990 0.133 0.000 1.475 242 C CA -0.341 58.803 59.018 0.209 0.000 1.504 242 C CB -1.484 26.434 27.740 0.297 0.000 2.454 242 C HN 0.552 nan 8.230 nan 0.000 0.615 243 M N 3.448 123.107 119.600 0.098 0.000 2.248 243 M HA 0.187 4.667 4.480 0.000 0.000 0.345 243 M C 1.433 177.775 176.300 0.070 0.000 1.243 243 M CA 1.053 56.389 55.300 0.061 0.000 1.090 243 M CB -0.571 32.051 32.600 0.037 0.000 1.683 243 M HN 1.077 nan 8.290 nan 0.000 0.450 244 G N 2.331 111.161 108.800 0.050 0.000 2.184 244 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 244 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 244 G C 0.443 175.386 174.900 0.072 0.000 0.975 244 G CA 0.459 45.590 45.100 0.051 0.000 0.642 244 G HN 1.043 nan 8.290 nan 0.000 0.536 245 G N -1.196 107.661 108.800 0.095 0.000 3.364 245 G HA2 0.554 4.514 3.960 0.000 0.000 0.191 245 G HA3 0.554 4.514 3.960 0.000 0.000 0.191 245 G C 1.280 176.270 174.900 0.150 0.000 1.352 245 G CA 0.424 45.602 45.100 0.129 0.000 0.758 245 G HN 0.212 nan 8.290 nan 0.000 0.730 246 M N -0.284 119.429 119.600 0.189 0.000 2.149 246 M HA -0.004 4.476 4.480 0.000 0.000 0.261 246 M C 1.062 177.424 176.300 0.104 0.000 1.064 246 M CA 1.506 56.958 55.300 0.254 0.000 1.102 246 M CB -0.382 32.343 32.600 0.208 0.000 1.369 246 M HN 0.565 nan 8.290 nan 0.000 0.408 247 N N 0.472 119.216 118.700 0.074 0.000 2.756 247 N HA -0.214 4.526 4.740 0.000 0.000 0.248 247 N C -0.349 175.155 175.510 -0.010 0.000 1.062 247 N CA 0.633 53.693 53.050 0.016 0.000 0.696 247 N CB -0.402 38.061 38.487 -0.039 0.000 0.946 247 N HN 0.435 nan 8.380 nan 0.000 0.548 248 R N -3.124 117.392 120.500 0.027 0.000 3.922 248 R HA -0.241 4.099 4.340 0.000 0.000 0.447 248 R C -0.524 175.779 176.300 0.004 0.000 1.035 248 R CA 1.573 57.684 56.100 0.017 0.000 1.289 248 R CB -1.134 29.169 30.300 0.005 0.000 1.906 248 R HN 0.457 nan 8.270 nan 0.000 0.540 249 R N 1.750 122.241 120.500 -0.014 0.000 2.389 249 R HA 0.191 4.531 4.340 0.000 0.000 0.295 249 R C -2.251 174.113 176.300 0.106 0.000 1.075 249 R CA -1.562 54.531 56.100 -0.012 0.000 1.005 249 R CB 0.324 30.482 30.300 -0.236 0.000 0.987 249 R HN -0.106 nan 8.270 nan 0.000 0.452 250 P HA 0.048 nan 4.420 nan 0.000 0.271 250 P C -0.411 176.941 177.300 0.087 0.000 1.216 250 P CA 0.014 63.143 63.100 0.050 0.000 0.776 250 P CB 0.507 32.220 31.700 0.021 0.000 0.881 251 I N -0.499 120.057 120.570 -0.023 0.000 2.910 251 I HA 0.612 4.782 4.170 0.000 0.000 0.310 251 I C -1.012 175.022 176.117 -0.138 0.000 1.043 251 I CA -1.414 59.825 61.300 -0.101 0.000 1.053 251 I CB 1.739 39.611 38.000 -0.213 0.000 1.242 251 I HN 0.039 nan 8.210 nan 0.000 0.452 252 L N 1.914 123.040 121.223 -0.161 0.000 2.342 252 L HA 0.542 4.882 4.340 0.000 0.000 0.271 252 L C -0.384 176.309 176.870 -0.295 0.000 1.008 252 L CA -0.624 54.090 54.840 -0.210 0.000 0.818 252 L CB 2.162 44.139 42.059 -0.136 0.000 1.296 252 L HN 0.653 nan 8.230 nan 0.000 0.427 253 T N 3.293 117.532 114.554 -0.525 0.000 2.767 253 T HA 0.562 4.912 4.350 0.000 0.000 0.284 253 T C -0.076 174.338 174.700 -0.477 0.000 0.973 253 T CA -0.226 61.535 62.100 -0.565 0.000 0.996 253 T CB 0.892 69.249 68.868 -0.852 0.000 0.927 253 T HN 0.257 nan 8.240 nan 0.000 0.456 254 I N 4.433 124.861 120.570 -0.235 0.000 2.339 254 I HA 0.380 4.550 4.170 0.000 0.000 0.290 254 I C -0.358 175.746 176.117 -0.022 0.000 0.994 254 I CA -0.869 60.377 61.300 -0.090 0.000 1.191 254 I CB 1.135 39.108 38.000 -0.047 0.000 1.343 254 I HN 0.333 nan 8.210 nan 0.000 0.458 255 I N 5.421 126.052 120.570 0.102 0.000 2.339 255 I HA 0.331 4.501 4.170 0.000 0.000 0.290 255 I C 0.056 176.301 176.117 0.214 0.000 0.994 255 I CA -0.184 61.229 61.300 0.189 0.000 1.191 255 I CB 1.358 39.567 38.000 0.349 0.000 1.343 255 I HN 0.489 nan 8.210 nan 0.000 0.458 256 T N 6.911 121.517 114.554 0.087 0.000 2.807 256 T HA 0.465 4.815 4.350 0.000 0.000 0.279 256 T C -0.371 174.219 174.700 -0.183 0.000 0.993 256 T CA -0.464 61.635 62.100 -0.002 0.000 0.970 256 T CB 1.998 70.869 68.868 0.005 0.000 0.950 256 T HN 0.299 nan 8.240 nan 0.000 0.441 257 L N 4.673 125.641 121.223 -0.425 0.000 2.276 257 L HA 0.517 4.857 4.340 0.000 0.000 0.286 257 L C 0.023 176.757 176.870 -0.226 0.000 1.061 257 L CA 0.029 54.551 54.840 -0.530 0.000 0.807 257 L CB 0.251 41.726 42.059 -0.975 0.000 1.177 257 L HN 0.747 nan 8.230 nan 0.000 0.429 258 E N 1.936 122.040 120.200 -0.160 0.000 2.369 258 E HA 0.514 4.864 4.350 0.000 0.000 0.270 258 E C -1.480 175.077 176.600 -0.071 0.000 0.909 258 E CA -1.035 55.318 56.400 -0.079 0.000 0.775 258 E CB 1.463 31.131 29.700 -0.055 0.000 1.270 258 E HN 0.569 nan 8.360 nan 0.000 0.445 259 D N 0.490 120.870 120.400 -0.033 0.000 2.433 259 D HA 0.007 4.647 4.640 0.000 0.000 0.255 259 D C 1.066 177.347 176.300 -0.033 0.000 1.226 259 D CA -0.148 53.834 54.000 -0.030 0.000 1.015 259 D CB 0.741 41.544 40.800 0.004 0.000 1.091 259 D HN 0.433 nan 8.370 nan 0.000 0.527 260 S N -0.832 114.850 115.700 -0.030 0.000 2.440 260 S HA -0.179 4.291 4.470 0.000 0.000 0.238 260 S C 1.664 176.252 174.600 -0.021 0.000 1.010 260 S CA 1.019 59.202 58.200 -0.029 0.000 0.972 260 S CB -0.650 62.534 63.200 -0.026 0.000 0.774 260 S HN 0.388 nan 8.310 nan 0.000 0.501 261 S N 0.406 116.097 115.700 -0.015 0.000 2.562 261 S HA 0.416 4.886 4.470 0.000 0.000 0.221 261 S C 1.444 176.036 174.600 -0.013 0.000 0.975 261 S CA 0.455 58.648 58.200 -0.012 0.000 0.918 261 S CB -0.110 63.086 63.200 -0.006 0.000 0.772 261 S HN 1.097 nan 8.310 nan 0.000 0.531 262 G N 2.150 110.939 108.800 -0.017 0.000 2.141 262 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 262 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 262 G C -0.235 174.657 174.900 -0.012 0.000 0.982 262 G CA -0.426 44.662 45.100 -0.019 0.000 0.662 262 G HN 0.443 nan 8.290 nan 0.000 0.527 263 N N -0.021 118.676 118.700 -0.004 0.000 2.525 263 N HA 0.382 5.122 4.740 0.000 0.000 0.271 263 N C 0.388 175.908 175.510 0.018 0.000 1.194 263 N CA -0.415 52.639 53.050 0.006 0.000 0.964 263 N CB 1.431 39.926 38.487 0.014 0.000 1.126 263 N HN 0.346 nan 8.380 nan 0.000 0.452 264 L N 1.857 123.098 121.223 0.030 0.000 2.462 264 L HA 0.069 4.409 4.340 0.000 0.000 0.272 264 L C 0.653 177.606 176.870 0.139 0.000 1.166 264 L CA 0.522 55.401 54.840 0.065 0.000 0.880 264 L CB 0.122 42.212 42.059 0.051 0.000 1.142 264 L HN 0.550 nan 8.230 nan 0.000 0.473 265 L N 4.448 125.750 121.223 0.133 0.000 2.685 265 L HA 0.519 4.859 4.340 0.000 0.000 0.235 265 L C 0.815 177.771 176.870 0.142 0.000 1.070 265 L CA 0.266 55.209 54.840 0.173 0.000 0.888 265 L CB 0.276 42.403 42.059 0.113 0.000 1.203 265 L HN 0.789 nan 8.230 nan 0.000 0.499 266 G N 0.176 109.039 108.800 0.105 0.000 2.667 266 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 266 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 266 G C -1.925 173.107 174.900 0.220 0.000 1.467 266 G CA -0.470 44.701 45.100 0.119 0.000 0.852 266 G HN -0.100 nan 8.290 nan 0.000 0.521 267 R N 0.702 121.448 120.500 0.410 0.000 2.584 267 R HA 0.563 4.903 4.340 0.000 0.000 0.276 267 R C -2.237 174.292 176.300 0.382 0.000 1.046 267 R CA -0.622 55.699 56.100 0.369 0.000 0.906 267 R CB 2.500 32.961 30.300 0.268 0.000 1.215 267 R HN 0.571 nan 8.270 nan 0.000 0.449 268 D N 0.492 121.110 120.400 0.363 0.000 2.592 268 D HA 0.568 5.208 4.640 0.000 0.000 0.263 268 D C -1.559 174.889 176.300 0.246 0.000 1.132 268 D CA 0.001 54.157 54.000 0.260 0.000 0.996 268 D CB 2.470 43.377 40.800 0.178 0.000 1.442 268 D HN 0.597 nan 8.370 nan 0.000 0.486 269 S N -0.402 115.453 115.700 0.258 0.000 2.587 269 S HA 0.820 5.290 4.470 0.000 0.000 0.269 269 S C -1.453 173.353 174.600 0.343 0.000 1.154 269 S CA -0.937 57.377 58.200 0.189 0.000 0.824 269 S CB 1.280 64.514 63.200 0.057 0.000 1.118 269 S HN 0.498 nan 8.310 nan 0.000 0.462 270 F N -1.250 118.773 119.950 0.122 0.000 2.665 270 F HA 0.738 5.265 4.527 0.000 0.000 0.308 270 F C -0.664 175.149 175.800 0.021 0.000 1.112 270 F CA -0.990 57.072 58.000 0.104 0.000 0.972 270 F CB 0.993 40.095 39.000 0.170 0.000 1.295 270 F HN 0.841 nan 8.300 nan 0.000 0.440 271 E N 1.510 121.758 120.200 0.080 0.000 2.390 271 E HA 0.555 4.905 4.350 0.000 0.000 0.261 271 E C -1.470 175.088 176.600 -0.071 0.000 1.076 271 E CA -0.484 55.877 56.400 -0.066 0.000 0.905 271 E CB 1.351 30.999 29.700 -0.086 0.000 0.984 271 E HN 0.617 nan 8.360 nan 0.000 0.427 272 V N 4.283 124.077 119.914 -0.201 0.000 2.709 272 V HA 0.406 4.526 4.120 0.000 0.000 0.308 272 V C -0.492 175.402 176.094 -0.334 0.000 1.062 272 V CA -0.721 61.406 62.300 -0.289 0.000 0.901 272 V CB 1.826 33.375 31.823 -0.456 0.000 1.003 272 V HN 0.676 nan 8.190 nan 0.000 0.425 273 R N 3.508 123.767 120.500 -0.402 0.000 2.409 273 R HA 0.710 5.050 4.340 0.000 0.000 0.313 273 R C -1.793 174.431 176.300 -0.127 0.000 0.953 273 R CA -0.414 55.530 56.100 -0.260 0.000 0.849 273 R CB 1.865 31.982 30.300 -0.304 0.000 1.171 273 R HN 0.523 nan 8.270 nan 0.000 0.458 274 V N 5.604 125.492 119.914 -0.043 0.000 2.348 274 V HA 0.373 4.493 4.120 0.000 0.000 0.270 274 V C 0.234 176.486 176.094 0.264 0.000 1.037 274 V CA -0.473 61.869 62.300 0.070 0.000 0.872 274 V CB 0.274 32.115 31.823 0.031 0.000 1.002 274 V HN 0.982 nan 8.190 nan 0.000 0.464 275 C N 2.549 122.029 119.300 0.300 0.000 3.323 275 C HA 0.898 5.358 4.460 0.000 0.000 0.324 275 C C 1.399 176.552 174.990 0.273 0.000 1.428 275 C CA -0.151 59.029 59.018 0.270 0.000 1.368 275 C CB 1.386 29.230 27.740 0.172 0.000 1.731 275 C HN 0.817 nan 8.230 nan 0.000 0.455 276 A N -0.820 122.059 122.820 0.099 0.000 1.970 276 A HA 0.197 4.517 4.320 0.000 0.000 0.216 276 A C 0.949 178.590 177.584 0.094 0.000 1.170 276 A CA 1.397 53.490 52.037 0.094 0.000 0.645 276 A CB -0.588 18.389 19.000 -0.037 0.000 0.816 276 A HN 1.061 nan 8.150 nan 0.000 0.447 277 C N -0.235 119.108 119.300 0.073 0.000 3.003 277 C HA 0.399 4.859 4.460 0.000 0.000 0.241 277 C C -1.742 173.280 174.990 0.052 0.000 1.224 277 C CA -0.923 58.127 59.018 0.052 0.000 1.560 277 C CB 0.344 28.095 27.740 0.019 0.000 1.768 277 C HN 0.353 nan 8.230 nan 0.000 0.440 278 P HA -0.113 nan 4.420 nan 0.000 0.216 278 P C 1.762 179.012 177.300 -0.084 0.000 1.153 278 P CA 1.865 65.025 63.100 0.101 0.000 0.858 278 P CB 0.193 31.989 31.700 0.159 0.000 0.789 279 G N -0.165 108.599 108.800 -0.061 0.000 2.418 279 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 279 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 279 G C 1.761 176.567 174.900 -0.156 0.000 1.158 279 G CA 0.563 45.596 45.100 -0.112 0.000 0.771 279 G HN 0.227 nan 8.290 nan 0.000 0.545 280 R N 0.334 120.771 120.500 -0.105 0.000 2.073 280 R HA -0.059 4.281 4.340 0.000 0.000 0.229 280 R C 1.835 178.051 176.300 -0.141 0.000 1.120 280 R CA 1.588 57.629 56.100 -0.097 0.000 0.967 280 R CB -0.276 29.995 30.300 -0.049 0.000 0.862 280 R HN 0.158 nan 8.270 nan 0.000 0.436 281 D N 0.151 120.461 120.400 -0.151 0.000 2.178 281 D HA -0.149 4.491 4.640 0.000 0.000 0.202 281 D C 1.900 177.923 176.300 -0.461 0.000 0.974 281 D CA 0.866 54.782 54.000 -0.141 0.000 0.841 281 D CB -0.191 40.658 40.800 0.081 0.000 0.953 281 D HN 0.267 nan 8.370 nan 0.000 0.478 282 R N 0.780 120.700 120.500 -0.967 0.000 2.070 282 R HA -0.056 4.284 4.340 0.000 0.000 0.233 282 R C 2.209 178.219 176.300 -0.484 0.000 1.137 282 R CA 1.085 56.437 56.100 -1.246 0.000 0.945 282 R CB 0.061 29.700 30.300 -1.103 0.000 0.845 282 R HN 0.011 nan 8.270 nan 0.000 0.430 283 R N -0.584 119.728 120.500 -0.313 0.000 2.091 283 R HA -0.099 4.241 4.340 0.000 0.000 0.238 283 R C 2.294 178.521 176.300 -0.122 0.000 1.136 283 R CA 2.249 58.246 56.100 -0.170 0.000 0.959 283 R CB -0.354 29.872 30.300 -0.123 0.000 0.856 283 R HN 0.298 nan 8.270 nan 0.000 0.437 284 T N 0.521 115.005 114.554 -0.118 0.000 2.701 284 T HA -0.118 4.232 4.350 0.000 0.000 0.263 284 T C 1.470 176.149 174.700 -0.035 0.000 1.040 284 T CA 1.341 63.405 62.100 -0.061 0.000 1.147 284 T CB -0.105 68.739 68.868 -0.040 0.000 0.865 284 T HN 0.371 nan 8.240 nan 0.000 0.426 285 E N 0.945 121.130 120.200 -0.025 0.000 2.153 285 E HA -0.129 4.221 4.350 0.000 0.000 0.194 285 E C 2.296 178.904 176.600 0.013 0.000 0.988 285 E CA 0.872 57.295 56.400 0.039 0.000 0.811 285 E CB -0.105 29.699 29.700 0.172 0.000 0.746 285 E HN 0.601 nan 8.360 nan 0.000 0.466 286 E N 0.643 120.823 120.200 -0.034 0.000 2.106 286 E HA -0.193 4.157 4.350 0.000 0.000 0.192 286 E C 1.991 178.575 176.600 -0.027 0.000 0.984 286 E CA 0.764 57.143 56.400 -0.034 0.000 0.806 286 E CB 0.069 29.729 29.700 -0.067 0.000 0.750 286 E HN 0.078 nan 8.360 nan 0.000 0.458 287 E N 1.397 121.577 120.200 -0.032 0.000 2.051 287 E HA -0.172 4.178 4.350 0.000 0.000 0.192 287 E C 1.667 178.260 176.600 -0.012 0.000 0.991 287 E CA 1.307 57.693 56.400 -0.023 0.000 0.799 287 E CB -0.146 29.538 29.700 -0.026 0.000 0.748 287 E HN 0.107 nan 8.360 nan 0.000 0.449 288 N N 0.294 118.990 118.700 -0.006 0.000 2.149 288 N HA -0.177 4.563 4.740 0.000 0.000 0.188 288 N C 1.725 177.237 175.510 0.003 0.000 1.019 288 N CA 1.193 54.244 53.050 0.001 0.000 0.857 288 N CB -0.527 37.965 38.487 0.009 0.000 0.997 288 N HN 0.225 nan 8.380 nan 0.000 0.426 289 L N 1.092 122.318 121.223 0.004 0.000 2.046 289 L HA -0.035 4.305 4.340 0.000 0.000 0.208 289 L C 1.294 178.164 176.870 0.000 0.000 1.077 289 L CA 1.285 56.128 54.840 0.004 0.000 0.747 289 L CB -0.370 41.692 42.059 0.005 0.000 0.896 289 L HN 0.060 nan 8.230 nan 0.000 0.432 290 R N 0.000 120.498 120.500 -0.004 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