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 2j1w_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPAQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.607 174.600 0.012 0.000 1.055 96 S CA 0.000 58.206 58.200 0.010 0.000 1.107 96 S CB 0.000 63.202 63.200 0.003 0.000 0.593 97 V N 3.551 123.470 119.914 0.009 0.000 2.347 97 V HA 0.448 4.568 4.120 0.000 0.000 0.280 97 V C -2.445 173.648 176.094 -0.002 0.000 1.021 97 V CA -1.428 60.878 62.300 0.009 0.000 0.847 97 V CB 0.557 32.390 31.823 0.016 0.000 0.990 97 V HN 0.532 nan 8.190 nan 0.000 0.444 98 P HA 0.076 nan 4.420 nan 0.000 0.266 98 P C 0.038 177.333 177.300 -0.009 0.000 1.195 98 P CA 0.314 63.405 63.100 -0.014 0.000 0.768 98 P CB 0.451 32.138 31.700 -0.022 0.000 0.838 99 S N 1.400 117.095 115.700 -0.009 0.000 2.576 99 S HA 0.052 4.522 4.470 0.000 0.000 0.276 99 S C 0.742 175.348 174.600 0.010 0.000 1.339 99 S CA -0.258 57.940 58.200 -0.003 0.000 1.039 99 S CB 0.175 63.368 63.200 -0.013 0.000 0.902 99 S HN 0.578 nan 8.310 nan 0.000 0.516 100 Q N 2.275 122.087 119.800 0.019 0.000 2.159 100 Q HA 0.293 4.633 4.340 0.000 0.000 0.217 100 Q C -0.517 175.517 176.000 0.058 0.000 0.818 100 Q CA -0.663 55.160 55.803 0.033 0.000 1.008 100 Q CB 0.194 28.943 28.738 0.019 0.000 1.148 100 Q HN 0.336 nan 8.270 nan 0.000 0.491 101 K N 2.393 122.826 120.400 0.055 0.000 2.416 101 K HA 0.138 4.458 4.320 0.000 0.000 0.283 101 K C -0.246 176.430 176.600 0.127 0.000 1.037 101 K CA 0.191 56.522 56.287 0.073 0.000 0.995 101 K CB 0.878 33.405 32.500 0.046 0.000 0.938 101 K HN 0.104 nan 8.250 nan 0.000 0.475 102 T N 3.268 117.904 114.554 0.138 0.000 2.902 102 T HA -0.005 4.345 4.350 0.000 0.000 0.301 102 T C -0.396 174.457 174.700 0.254 0.000 1.012 102 T CA 0.468 62.674 62.100 0.177 0.000 1.151 102 T CB -0.123 68.826 68.868 0.134 0.000 0.946 102 T HN 0.387 nan 8.240 nan 0.000 0.542 103 Y N 2.363 122.734 120.300 0.117 0.000 2.287 103 Y HA 0.245 4.795 4.550 0.000 0.000 0.325 103 Y C 0.754 176.749 175.900 0.159 0.000 1.139 103 Y CA -0.862 57.304 58.100 0.110 0.000 1.167 103 Y CB 0.830 39.345 38.460 0.093 0.000 1.158 103 Y HN 0.655 nan 8.280 nan 0.000 0.434 104 Q N 4.037 123.744 119.800 -0.154 0.000 2.172 104 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 104 Q C 1.162 176.953 176.000 -0.348 0.000 0.964 104 Q CA 1.071 56.791 55.803 -0.137 0.000 0.855 104 Q CB 0.101 28.793 28.738 -0.076 0.000 0.918 104 Q HN 1.045 nan 8.270 nan 0.000 0.444 105 G N 0.388 108.641 108.800 -0.911 0.000 2.752 105 G HA2 -0.313 3.647 3.960 0.000 0.000 0.234 105 G HA3 -0.313 3.647 3.960 0.000 0.000 0.234 105 G C 0.487 175.177 174.900 -0.349 0.000 1.367 105 G CA -0.023 44.574 45.100 -0.838 0.000 0.879 105 G HN 0.252 nan 8.290 nan 0.000 0.563 106 S N -0.806 114.709 115.700 -0.309 0.000 2.419 106 S HA -0.086 4.384 4.470 0.000 0.000 0.235 106 S C 1.677 175.953 174.600 -0.541 0.000 1.019 106 S CA 2.386 60.330 58.200 -0.426 0.000 0.982 106 S CB -0.241 62.616 63.200 -0.572 0.000 0.789 106 S HN 0.507 nan 8.310 nan 0.000 0.490 107 Y N 0.615 120.875 120.300 -0.068 0.000 2.457 107 Y HA 0.356 4.906 4.550 0.000 0.000 0.263 107 Y C 1.597 177.501 175.900 0.006 0.000 1.164 107 Y CA -0.338 57.740 58.100 -0.037 0.000 1.274 107 Y CB -0.296 38.123 38.460 -0.069 0.000 1.097 107 Y HN 0.244 nan 8.280 nan 0.000 0.523 108 G N 1.197 110.035 108.800 0.063 0.000 2.333 108 G HA2 -0.342 3.618 3.960 0.000 0.000 0.296 108 G HA3 -0.342 3.618 3.960 0.000 0.000 0.296 108 G C -0.222 174.762 174.900 0.139 0.000 1.059 108 G CA -0.167 44.969 45.100 0.060 0.000 1.050 108 G HN 0.319 nan 8.290 nan 0.000 0.508 109 F N 2.397 122.349 119.950 0.003 0.000 2.427 109 F HA 0.727 5.254 4.527 0.000 0.000 0.352 109 F C 0.706 176.537 175.800 0.052 0.000 1.100 109 F CA -0.696 57.323 58.000 0.033 0.000 1.191 109 F CB 0.669 39.674 39.000 0.008 0.000 1.128 109 F HN 0.611 nan 8.300 nan 0.000 0.533 110 R N 6.171 126.182 120.500 -0.814 0.000 2.690 110 R HA 0.435 4.775 4.340 0.000 0.000 0.269 110 R C -2.262 173.692 176.300 -0.576 0.000 1.037 110 R CA -0.863 54.841 56.100 -0.660 0.000 0.877 110 R CB 0.617 30.778 30.300 -0.232 0.000 1.255 110 R HN 0.763 nan 8.270 nan 0.000 0.467 111 L N 0.252 121.242 121.223 -0.388 0.000 2.454 111 L HA 0.811 5.151 4.340 0.000 0.000 0.256 111 L C 0.791 177.532 176.870 -0.216 0.000 1.136 111 L CA -0.527 54.132 54.840 -0.301 0.000 0.804 111 L CB 1.472 43.337 42.059 -0.324 0.000 1.181 111 L HN 0.944 nan 8.230 nan 0.000 0.469 112 G N 0.109 108.697 108.800 -0.354 0.000 2.696 112 G HA2 0.705 4.665 3.960 0.000 0.000 0.295 112 G HA3 0.705 4.665 3.960 0.000 0.000 0.295 112 G C -1.789 172.679 174.900 -0.720 0.000 1.398 112 G CA -0.301 44.657 45.100 -0.237 0.000 0.920 112 G HN 0.232 nan 8.290 nan 0.000 0.492 113 F N -0.223 119.587 119.950 -0.233 0.000 2.588 113 F HA 0.556 5.083 4.527 0.000 0.000 0.314 113 F C 0.496 176.158 175.800 -0.230 0.000 1.069 113 F CA -0.839 56.980 58.000 -0.301 0.000 0.931 113 F CB 2.007 40.628 39.000 -0.631 0.000 1.260 113 F HN 0.232 nan 8.300 nan 0.000 0.465 114 L N 1.355 122.611 121.223 0.055 0.000 2.476 114 L HA 0.188 4.528 4.340 0.000 0.000 0.264 114 L C -0.500 176.304 176.870 -0.110 0.000 1.224 114 L CA -0.301 54.556 54.840 0.028 0.000 0.821 114 L CB 0.233 42.348 42.059 0.094 0.000 1.101 114 L HN 0.570 nan 8.230 nan 0.000 0.488 115 H N -0.437 118.718 119.070 0.141 0.000 2.700 115 H HA 0.193 4.749 4.556 0.000 0.000 0.269 115 H C 0.345 175.729 175.328 0.093 0.000 1.222 115 H CA -0.206 55.916 56.048 0.123 0.000 1.254 115 H CB 0.848 30.667 29.762 0.095 0.000 1.413 115 H HN 0.451 nan 8.280 nan 0.000 0.507 116 S N 1.930 117.712 115.700 0.135 0.000 2.548 116 S HA 0.225 4.695 4.470 0.000 0.000 0.215 116 S C 1.227 175.873 174.600 0.076 0.000 0.976 116 S CA 0.329 58.589 58.200 0.100 0.000 0.908 116 S CB 0.184 63.434 63.200 0.084 0.000 0.781 116 S HN 1.064 nan 8.310 nan 0.000 0.519 117 G N 1.572 110.418 108.800 0.077 0.000 2.782 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.228 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.228 117 G C 0.177 175.081 174.900 0.005 0.000 1.372 117 G CA -0.092 45.033 45.100 0.041 0.000 0.862 117 G HN 0.643 nan 8.290 nan 0.000 0.547 118 T N -2.382 112.162 114.554 -0.017 0.000 3.296 118 T HA 0.721 5.071 4.350 0.000 0.000 0.285 118 T C 0.875 175.553 174.700 -0.037 0.000 1.014 118 T CA 1.270 63.340 62.100 -0.050 0.000 0.920 118 T CB 0.412 69.227 68.868 -0.087 0.000 1.143 118 T HN 2.226 nan 8.240 nan 0.000 0.522 119 A N 1.814 124.625 122.820 -0.014 0.000 2.511 119 A HA 0.301 4.621 4.320 0.000 0.000 0.242 119 A C 1.445 179.024 177.584 -0.009 0.000 1.069 119 A CA -0.330 51.702 52.037 -0.008 0.000 0.763 119 A CB 0.263 19.265 19.000 0.003 0.000 1.001 119 A HN 0.488 nan 8.150 nan 0.000 0.498 120 K N 1.460 121.854 120.400 -0.010 0.000 2.362 120 K HA -0.156 4.164 4.320 0.000 0.000 0.202 120 K C 1.808 178.413 176.600 0.008 0.000 1.045 120 K CA 1.659 57.942 56.287 -0.006 0.000 0.936 120 K CB -0.128 32.369 32.500 -0.005 0.000 0.747 120 K HN 0.879 nan 8.250 nan 0.000 0.467 121 S N 0.111 115.818 115.700 0.012 0.000 2.528 121 S HA 0.021 4.491 4.470 0.000 0.000 0.219 121 S C 0.887 175.503 174.600 0.027 0.000 0.985 121 S CA -0.429 57.783 58.200 0.020 0.000 0.914 121 S CB -0.008 63.203 63.200 0.019 0.000 0.776 121 S HN 0.036 nan 8.310 nan 0.000 0.526 122 V N 3.884 123.813 119.914 0.024 0.000 2.694 122 V HA 0.106 4.226 4.120 0.000 0.000 0.306 122 V C 1.741 177.863 176.094 0.047 0.000 1.054 122 V CA 1.263 63.583 62.300 0.033 0.000 1.161 122 V CB 0.998 32.837 31.823 0.028 0.000 0.916 122 V HN 0.741 nan 8.190 nan 0.000 0.490 123 T N 2.053 116.638 114.554 0.052 0.000 3.057 123 T HA 0.135 4.485 4.350 0.000 0.000 0.254 123 T C 0.434 175.183 174.700 0.082 0.000 1.094 123 T CA 0.478 62.617 62.100 0.064 0.000 1.088 123 T CB -0.051 68.849 68.868 0.052 0.000 0.934 123 T HN 0.695 nan 8.240 nan 0.000 0.497 124 C N 1.254 120.604 119.300 0.083 0.000 2.931 124 C HA 0.736 5.196 4.460 0.000 0.000 0.370 124 C C -1.033 174.021 174.990 0.107 0.000 1.071 124 C CA -0.169 58.913 59.018 0.107 0.000 1.266 124 C CB 0.878 28.682 27.740 0.107 0.000 1.691 124 C HN 0.510 nan 8.230 nan 0.000 0.511 125 T N 4.081 118.715 114.554 0.134 0.000 3.041 125 T HA 0.555 4.905 4.350 0.000 0.000 0.321 125 T C -1.955 172.847 174.700 0.169 0.000 1.184 125 T CA -0.194 61.978 62.100 0.121 0.000 1.050 125 T CB 1.218 70.119 68.868 0.055 0.000 1.159 125 T HN 0.770 nan 8.240 nan 0.000 0.469 126 Y N 3.285 123.560 120.300 -0.040 0.000 2.360 126 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 126 Y C -0.067 175.800 175.900 -0.055 0.000 1.039 126 Y CA -0.692 57.315 58.100 -0.156 0.000 1.109 126 Y CB 1.765 39.960 38.460 -0.443 0.000 1.201 126 Y HN 0.548 nan 8.280 nan 0.000 0.458 127 S N 8.007 123.249 115.700 -0.764 0.000 2.461 127 S HA 0.383 4.853 4.470 0.000 0.000 0.322 127 S C -2.168 171.899 174.600 -0.887 0.000 1.063 127 S CA -1.685 56.185 58.200 -0.550 0.000 1.120 127 S CB 0.993 64.108 63.200 -0.142 0.000 0.968 127 S HN 0.647 nan 8.310 nan 0.000 0.467 128 P HA 0.010 nan 4.420 nan 0.000 0.217 128 P C 1.385 178.620 177.300 -0.109 0.000 1.150 128 P CA 1.059 64.040 63.100 -0.199 0.000 0.832 128 P CB 0.101 31.843 31.700 0.071 0.000 0.787 129 A N -0.788 121.974 122.820 -0.096 0.000 1.972 129 A HA -0.131 4.189 4.320 0.000 0.000 0.219 129 A C 1.977 179.536 177.584 -0.040 0.000 1.169 129 A CA 1.483 53.494 52.037 -0.043 0.000 0.635 129 A CB -1.457 17.523 19.000 -0.033 0.000 0.810 129 A HN 0.168 nan 8.150 nan 0.000 0.446 130 L N -1.330 119.847 121.223 -0.077 0.000 2.616 130 L HA 0.159 4.499 4.340 0.000 0.000 0.229 130 L C 0.808 177.644 176.870 -0.057 0.000 1.110 130 L CA 0.227 55.042 54.840 -0.041 0.000 0.884 130 L CB -0.298 41.767 42.059 0.009 0.000 1.115 130 L HN 0.640 nan 8.230 nan 0.000 0.481 131 N N 1.922 120.555 118.700 -0.112 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.124 175.400 175.510 0.023 0.000 1.008 131 N CA 0.435 53.499 53.050 0.023 0.000 0.742 131 N CB -0.304 38.274 38.487 0.152 0.000 0.906 131 N HN 0.342 nan 8.380 nan 0.000 0.541 132 K N 1.390 121.653 120.400 -0.228 0.000 2.507 132 K HA 0.388 4.708 4.320 0.000 0.000 0.251 132 K C -1.236 175.209 176.600 -0.258 0.000 0.943 132 K CA -0.790 55.381 56.287 -0.193 0.000 0.794 132 K CB 1.141 33.473 32.500 -0.279 0.000 1.188 132 K HN 0.150 nan 8.250 nan 0.000 0.428 133 L N 4.873 126.012 121.223 -0.140 0.000 2.292 133 L HA 0.514 4.854 4.340 0.000 0.000 0.284 133 L C -1.601 175.104 176.870 -0.275 0.000 1.065 133 L CA 0.112 54.895 54.840 -0.096 0.000 0.806 133 L CB 0.431 42.460 42.059 -0.050 0.000 1.175 133 L HN 0.501 nan 8.230 nan 0.000 0.431 134 F N 4.713 124.631 119.950 -0.054 0.000 2.444 134 F HA 0.604 5.131 4.527 0.000 0.000 0.342 134 F C 0.239 176.030 175.800 -0.014 0.000 1.121 134 F CA -0.519 57.458 58.000 -0.039 0.000 0.997 134 F CB 1.335 40.315 39.000 -0.034 0.000 1.130 134 F HN 0.687 nan 8.300 nan 0.000 0.454 135 C N 1.001 120.374 119.300 0.122 0.000 3.173 135 C HA 0.692 5.152 4.460 0.000 0.000 0.310 135 C C -0.800 174.258 174.990 0.113 0.000 1.306 135 C CA -1.088 57.997 59.018 0.111 0.000 1.426 135 C CB 1.320 29.113 27.740 0.089 0.000 1.800 135 C HN 0.840 nan 8.230 nan 0.000 0.470 136 Q N 0.646 120.514 119.800 0.113 0.000 2.260 136 Q HA 0.477 4.817 4.340 0.000 0.000 0.238 136 Q C -0.340 175.682 176.000 0.036 0.000 0.948 136 Q CA -0.689 55.183 55.803 0.115 0.000 0.895 136 Q CB 1.126 29.931 28.738 0.113 0.000 1.218 136 Q HN 0.718 nan 8.270 nan 0.000 0.470 137 L N 1.736 122.909 121.223 -0.083 0.000 2.628 137 L HA 0.009 4.349 4.340 0.000 0.000 0.274 137 L C 0.390 177.195 176.870 -0.108 0.000 1.209 137 L CA 1.556 56.227 54.840 -0.282 0.000 0.930 137 L CB -0.262 41.387 42.059 -0.684 0.000 1.183 137 L HN 0.869 nan 8.230 nan 0.000 0.492 138 A N 2.618 125.401 122.820 -0.062 0.000 2.829 138 A HA -0.224 4.096 4.320 0.000 0.000 0.267 138 A C 0.814 178.417 177.584 0.031 0.000 1.370 138 A CA 1.465 53.497 52.037 -0.008 0.000 0.900 138 A CB -2.041 16.935 19.000 -0.041 0.000 1.044 138 A HN 0.657 nan 8.150 nan 0.000 0.691 139 K N 0.215 120.647 120.400 0.055 0.000 2.098 139 K HA 0.483 4.803 4.320 0.000 0.000 0.244 139 K C 0.409 177.051 176.600 0.070 0.000 1.014 139 K CA -0.127 56.192 56.287 0.054 0.000 0.917 139 K CB 0.182 32.716 32.500 0.057 0.000 1.072 139 K HN 0.308 nan 8.250 nan 0.000 0.477 140 T N 1.148 115.714 114.554 0.020 0.000 2.853 140 T HA 0.081 4.431 4.350 0.000 0.000 0.298 140 T C -0.075 174.632 174.700 0.013 0.000 0.978 140 T CA 0.029 62.109 62.100 -0.033 0.000 1.152 140 T CB -0.231 68.524 68.868 -0.187 0.000 0.914 140 T HN 0.395 nan 8.240 nan 0.000 0.539 141 C N 7.383 126.745 119.300 0.103 0.000 2.335 141 C HA 0.399 4.859 4.460 0.000 0.000 0.318 141 C C -2.379 172.746 174.990 0.225 0.000 1.150 141 C CA -1.765 57.381 59.018 0.215 0.000 1.466 141 C CB 0.239 28.232 27.740 0.422 0.000 2.024 141 C HN 0.630 nan 8.230 nan 0.000 0.429 142 P HA 0.403 nan 4.420 nan 0.000 0.282 142 P C -0.665 176.731 177.300 0.160 0.000 1.262 142 P CA 0.409 63.623 63.100 0.190 0.000 0.773 142 P CB 0.807 32.578 31.700 0.118 0.000 0.879 143 A N 3.587 126.469 122.820 0.104 0.000 2.330 143 A HA 0.443 4.763 4.320 0.000 0.000 0.313 143 A C -0.452 177.028 177.584 -0.174 0.000 1.124 143 A CA -0.598 51.367 52.037 -0.120 0.000 0.774 143 A CB 0.829 19.930 19.000 0.170 0.000 1.198 143 A HN 0.494 nan 8.150 nan 0.000 0.465 144 Q N 1.275 120.879 119.800 -0.328 0.000 2.230 144 Q HA 0.607 4.947 4.340 0.000 0.000 0.248 144 Q C -1.113 174.740 176.000 -0.245 0.000 0.915 144 Q CA -0.290 55.351 55.803 -0.269 0.000 0.900 144 Q CB 1.901 30.523 28.738 -0.194 0.000 1.229 144 Q HN 0.687 nan 8.270 nan 0.000 0.439 145 L N 2.137 123.204 121.223 -0.260 0.000 2.298 145 L HA 0.466 4.806 4.340 0.000 0.000 0.284 145 L C -1.192 175.546 176.870 -0.220 0.000 1.013 145 L CA -0.603 54.201 54.840 -0.061 0.000 0.824 145 L CB 0.667 42.857 42.059 0.217 0.000 1.221 145 L HN 0.535 nan 8.230 nan 0.000 0.418 146 W N 3.886 125.144 121.300 -0.070 0.000 2.573 146 W HA 0.664 5.324 4.660 0.000 0.000 0.326 146 W C -0.399 176.132 176.519 0.021 0.000 1.049 146 W CA -0.693 56.633 57.345 -0.032 0.000 1.220 146 W CB 2.038 31.440 29.460 -0.096 0.000 1.373 146 W HN 0.194 nan 8.180 nan 0.000 0.507 147 V N -0.678 119.405 119.914 0.282 0.000 2.925 147 V HA 0.464 4.584 4.120 0.000 0.000 0.311 147 V C -0.060 176.155 176.094 0.202 0.000 1.104 147 V CA -0.856 61.582 62.300 0.231 0.000 0.954 147 V CB 2.371 34.297 31.823 0.172 0.000 1.022 147 V HN 0.557 nan 8.190 nan 0.000 0.427 148 D N 1.813 122.311 120.400 0.164 0.000 2.194 148 D HA 0.072 4.712 4.640 0.000 0.000 0.204 148 D C 0.954 177.329 176.300 0.125 0.000 0.964 148 D CA 1.775 55.849 54.000 0.124 0.000 0.846 148 D CB 0.454 41.301 40.800 0.077 0.000 0.962 148 D HN 0.890 nan 8.370 nan 0.000 0.490 149 S N -1.004 114.795 115.700 0.164 0.000 2.549 149 S HA 0.420 4.890 4.470 0.000 0.000 0.280 149 S C -0.391 174.333 174.600 0.206 0.000 1.109 149 S CA -0.889 57.419 58.200 0.178 0.000 0.905 149 S CB 2.120 65.424 63.200 0.173 0.000 1.081 149 S HN -0.173 nan 8.310 nan 0.000 0.477 150 T N 4.449 119.079 114.554 0.127 0.000 2.817 150 T HA 0.358 4.708 4.350 0.000 0.000 0.295 150 T C -2.298 172.322 174.700 -0.135 0.000 0.958 150 T CA -0.253 61.868 62.100 0.035 0.000 1.157 150 T CB -0.112 68.799 68.868 0.072 0.000 0.898 150 T HN 0.477 nan 8.240 nan 0.000 0.536 151 P HA 0.301 nan 4.420 nan 0.000 0.274 151 P C -2.469 174.578 177.300 -0.421 0.000 1.246 151 P CA -1.605 60.865 63.100 -1.051 0.000 0.795 151 P CB -0.341 30.627 31.700 -1.220 0.000 1.006 152 P HA 0.162 nan 4.420 nan 0.000 0.269 152 P C -2.365 174.893 177.300 -0.069 0.000 1.215 152 P CA -0.810 62.221 63.100 -0.114 0.000 0.780 152 P CB -0.975 30.685 31.700 -0.067 0.000 0.898 153 P HA 0.143 nan 4.420 nan 0.000 0.268 153 P C 0.867 178.157 177.300 -0.017 0.000 1.204 153 P CA 1.028 64.124 63.100 -0.006 0.000 0.768 153 P CB 0.241 31.935 31.700 -0.009 0.000 0.842 154 G N 1.313 110.107 108.800 -0.011 0.000 2.218 154 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 154 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 154 G C 0.384 175.267 174.900 -0.028 0.000 0.994 154 G CA -0.195 44.893 45.100 -0.020 0.000 0.637 154 G HN 0.577 nan 8.290 nan 0.000 0.505 155 T N 2.402 116.933 114.554 -0.039 0.000 2.926 155 T HA 0.543 4.893 4.350 0.000 0.000 0.307 155 T C 0.653 175.342 174.700 -0.018 0.000 1.059 155 T CA 0.311 62.362 62.100 -0.081 0.000 1.122 155 T CB 0.907 69.650 68.868 -0.209 0.000 0.972 155 T HN 0.444 nan 8.240 nan 0.000 0.545 156 R N 0.757 121.227 120.500 -0.049 0.000 2.912 156 R HA 0.742 5.082 4.340 0.000 0.000 0.262 156 R C -1.463 174.812 176.300 -0.042 0.000 1.057 156 R CA -0.944 55.143 56.100 -0.022 0.000 0.981 156 R CB 1.915 32.196 30.300 -0.032 0.000 1.201 156 R HN 0.342 nan 8.270 nan 0.000 0.484 157 V N 1.608 121.520 119.914 -0.004 0.000 2.483 157 V HA 0.452 4.572 4.120 0.000 0.000 0.297 157 V C -0.346 175.775 176.094 0.045 0.000 1.027 157 V CA -0.812 61.497 62.300 0.015 0.000 0.855 157 V CB 1.677 33.558 31.823 0.097 0.000 0.995 157 V HN 0.616 nan 8.190 nan 0.000 0.424 158 R N 3.106 123.629 120.500 0.037 0.000 2.589 158 R HA 0.870 5.210 4.340 0.000 0.000 0.293 158 R C -0.671 175.666 176.300 0.061 0.000 0.963 158 R CA -0.371 55.752 56.100 0.038 0.000 0.905 158 R CB 1.942 32.243 30.300 0.002 0.000 1.144 158 R HN 0.834 nan 8.270 nan 0.000 0.459 159 A N 4.736 127.576 122.820 0.034 0.000 2.355 159 A HA 0.656 4.976 4.320 0.000 0.000 0.317 159 A C -1.061 176.478 177.584 -0.074 0.000 1.094 159 A CA -0.770 51.229 52.037 -0.063 0.000 0.764 159 A CB 1.549 20.392 19.000 -0.262 0.000 1.230 159 A HN 0.801 nan 8.150 nan 0.000 0.448 160 M N 2.258 121.799 119.600 -0.098 0.000 2.421 160 M HA 0.681 5.161 4.480 0.000 0.000 0.287 160 M C -1.231 174.992 176.300 -0.129 0.000 1.183 160 M CA -0.488 54.758 55.300 -0.089 0.000 0.916 160 M CB 2.055 34.618 32.600 -0.061 0.000 1.701 160 M HN 0.973 nan 8.290 nan 0.000 0.470 161 A N 4.522 127.261 122.820 -0.136 0.000 2.325 161 A HA 0.909 5.229 4.320 0.000 0.000 0.333 161 A C -0.974 176.484 177.584 -0.211 0.000 1.155 161 A CA -0.754 51.179 52.037 -0.173 0.000 0.814 161 A CB 0.767 19.674 19.000 -0.155 0.000 1.206 161 A HN 0.943 nan 8.150 nan 0.000 0.482 162 I N -2.130 118.306 120.570 -0.224 0.000 2.894 162 I HA 0.623 4.793 4.170 0.000 0.000 0.302 162 I C -1.403 174.575 176.117 -0.231 0.000 1.188 162 I CA -1.086 60.089 61.300 -0.207 0.000 1.014 162 I CB 1.563 39.512 38.000 -0.084 0.000 1.242 162 I HN 0.540 nan 8.210 nan 0.000 0.430 163 Y N 2.682 122.976 120.300 -0.009 0.000 2.411 163 Y HA 0.173 4.723 4.550 0.000 0.000 0.333 163 Y C 1.526 177.436 175.900 0.017 0.000 1.186 163 Y CA 0.072 58.179 58.100 0.011 0.000 1.381 163 Y CB 0.939 39.435 38.460 0.061 0.000 1.273 163 Y HN 0.661 nan 8.280 nan 0.000 0.546 164 K N 1.517 122.025 120.400 0.180 0.000 2.062 164 K HA -0.098 4.222 4.320 0.000 0.000 0.205 164 K C -0.163 176.500 176.600 0.105 0.000 1.051 164 K CA 0.866 57.212 56.287 0.098 0.000 0.941 164 K CB 0.108 32.645 32.500 0.062 0.000 0.719 164 K HN 0.736 nan 8.250 nan 0.000 0.440 165 Q N 0.876 120.765 119.800 0.149 0.000 2.313 165 Q HA -0.001 4.339 4.340 0.000 0.000 0.266 165 Q C 1.069 177.099 176.000 0.049 0.000 0.989 165 Q CA -0.013 55.846 55.803 0.093 0.000 0.890 165 Q CB 1.517 30.328 28.738 0.121 0.000 1.200 165 Q HN 0.322 nan 8.270 nan 0.000 0.396 166 S N 2.113 117.815 115.700 0.003 0.000 2.402 166 S HA -0.336 4.134 4.470 0.000 0.000 0.233 166 S C 1.628 176.189 174.600 -0.066 0.000 1.030 166 S CA 1.769 59.960 58.200 -0.015 0.000 1.003 166 S CB -0.308 62.880 63.200 -0.020 0.000 0.813 166 S HN 0.802 nan 8.310 nan 0.000 0.477 167 Q N 0.020 119.717 119.800 -0.172 0.000 2.364 167 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 167 Q C 1.314 177.084 176.000 -0.383 0.000 0.970 167 Q CA 1.373 56.991 55.803 -0.308 0.000 0.888 167 Q CB -0.444 28.023 28.738 -0.452 0.000 0.951 167 Q HN 0.707 nan 8.270 nan 0.000 0.469 168 H N 0.291 119.341 119.070 -0.034 0.000 2.986 168 H HA 0.196 4.752 4.556 0.000 0.000 0.267 168 H C 1.936 177.312 175.328 0.080 0.000 1.072 168 H CA 0.697 56.701 56.048 -0.073 0.000 1.202 168 H CB 0.165 29.766 29.762 -0.268 0.000 1.535 168 H HN 0.473 nan 8.280 nan 0.000 0.522 169 M N 0.577 120.286 119.600 0.181 0.000 2.260 169 M HA -0.102 4.378 4.480 0.000 0.000 0.261 169 M C 1.847 178.229 176.300 0.137 0.000 1.066 169 M CA 2.101 57.503 55.300 0.169 0.000 1.082 169 M CB -0.930 31.724 32.600 0.091 0.000 1.388 169 M HN -0.005 nan 8.290 nan 0.000 0.419 170 T N -2.160 112.458 114.554 0.107 0.000 3.113 170 T HA 0.080 4.430 4.350 0.000 0.000 0.256 170 T C 0.580 175.345 174.700 0.108 0.000 1.131 170 T CA 0.130 62.281 62.100 0.085 0.000 1.074 170 T CB -0.205 68.696 68.868 0.055 0.000 0.944 170 T HN 0.628 nan 8.240 nan 0.000 0.516 171 E N 1.594 121.894 120.200 0.167 0.000 2.229 171 E HA 0.355 4.705 4.350 0.000 0.000 0.283 171 E C -0.686 176.038 176.600 0.207 0.000 1.030 171 E CA -0.622 55.886 56.400 0.180 0.000 0.836 171 E CB 1.124 30.928 29.700 0.174 0.000 1.068 171 E HN 0.084 nan 8.360 nan 0.000 0.401 172 V N 4.971 124.940 119.914 0.091 0.000 2.540 172 V HA -0.053 4.067 4.120 0.000 0.000 0.297 172 V C 0.229 176.299 176.094 -0.040 0.000 1.024 172 V CA -0.052 62.231 62.300 -0.028 0.000 1.105 172 V CB 0.915 32.676 31.823 -0.102 0.000 0.938 172 V HN 0.470 nan 8.190 nan 0.000 0.482 173 V N 7.855 127.647 119.914 -0.205 0.000 2.470 173 V HA 0.406 4.526 4.120 0.000 0.000 0.276 173 V C 0.485 176.470 176.094 -0.182 0.000 1.040 173 V CA -0.045 62.079 62.300 -0.294 0.000 1.008 173 V CB 0.429 31.950 31.823 -0.503 0.000 0.990 173 V HN 1.073 nan 8.190 nan 0.000 0.477 174 R N 4.100 124.579 120.500 -0.035 0.000 2.831 174 R HA 0.688 5.028 4.340 0.000 0.000 0.266 174 R C -0.736 175.631 176.300 0.111 0.000 1.051 174 R CA -1.206 54.928 56.100 0.056 0.000 0.943 174 R CB 1.715 32.066 30.300 0.084 0.000 1.228 174 R HN 0.411 nan 8.270 nan 0.000 0.467 175 R N 0.339 120.926 120.500 0.146 0.000 2.641 175 R HA 0.178 4.518 4.340 0.000 0.000 0.269 175 R C 0.440 176.830 176.300 0.152 0.000 1.074 175 R CA -0.170 56.016 56.100 0.144 0.000 1.133 175 R CB 0.466 30.848 30.300 0.136 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 1.380 120.792 119.300 0.186 0.000 2.705 176 C HA 0.180 4.640 4.460 0.000 0.000 0.365 176 C C -1.117 173.950 174.990 0.130 0.000 1.353 176 C CA -1.493 57.624 59.018 0.166 0.000 2.339 176 C CB 0.215 28.080 27.740 0.208 0.000 2.576 176 C HN 0.616 nan 8.230 nan 0.000 0.716 177 P HA -0.167 nan 4.420 nan 0.000 0.219 177 P C 1.504 178.848 177.300 0.073 0.000 1.146 177 P CA 1.868 65.014 63.100 0.076 0.000 0.808 177 P CB -0.417 31.323 31.700 0.066 0.000 0.779 178 H N -1.272 117.786 119.070 -0.019 0.000 2.329 178 H HA -0.042 4.514 4.556 0.000 0.000 0.306 178 H C 1.707 176.971 175.328 -0.107 0.000 1.062 178 H CA 1.327 57.315 56.048 -0.099 0.000 1.364 178 H CB -0.305 29.334 29.762 -0.206 0.000 1.409 178 H HN 0.181 nan 8.280 nan 0.000 0.519 179 H N 0.456 119.427 119.070 -0.164 0.000 2.457 179 H HA -0.102 4.454 4.556 0.000 0.000 0.294 179 H C 2.203 177.451 175.328 -0.133 0.000 1.064 179 H CA 1.437 57.360 56.048 -0.209 0.000 1.330 179 H CB 0.166 29.914 29.762 -0.024 0.000 1.395 179 H HN 0.674 nan 8.280 nan 0.000 0.541 180 E N 1.212 121.435 120.200 0.038 0.000 2.409 180 E HA -0.115 4.235 4.350 0.000 0.000 0.198 180 E C 1.161 177.748 176.600 -0.022 0.000 1.024 180 E CA 0.668 57.084 56.400 0.026 0.000 0.861 180 E CB 0.153 29.885 29.700 0.053 0.000 0.788 180 E HN 0.418 nan 8.360 nan 0.000 0.521 181 R N -0.380 120.077 120.500 -0.072 0.000 2.577 181 R HA 0.267 4.607 4.340 0.000 0.000 0.344 181 R C 0.379 176.612 176.300 -0.111 0.000 1.037 181 R CA -0.204 55.852 56.100 -0.073 0.000 1.102 181 R CB 0.403 30.675 30.300 -0.048 0.000 1.313 181 R HN 0.166 nan 8.270 nan 0.000 0.561 182 C N 0.638 119.847 119.300 -0.151 0.000 2.613 182 C HA 0.122 4.583 4.460 0.000 0.000 0.273 182 C C 1.224 176.182 174.990 -0.054 0.000 1.304 182 C CA 0.072 59.010 59.018 -0.133 0.000 1.702 182 C CB -1.037 26.605 27.740 -0.164 0.000 1.792 182 C HN 0.618 nan 8.230 nan 0.000 0.588 183 S N 1.981 117.653 115.700 -0.047 0.000 3.559 183 S HA -0.206 4.264 4.470 0.000 0.000 0.369 183 S C 0.351 174.933 174.600 -0.029 0.000 0.987 183 S CA 1.086 59.266 58.200 -0.035 0.000 1.187 183 S CB -0.988 62.197 63.200 -0.025 0.000 0.914 183 S HN 0.889 nan 8.310 nan 0.000 0.480 184 D N -0.354 120.027 120.400 -0.031 0.000 2.559 184 D HA 0.354 4.994 4.640 0.000 0.000 0.234 184 D C 0.439 176.712 176.300 -0.046 0.000 1.226 184 D CA 0.149 54.134 54.000 -0.025 0.000 0.830 184 D CB 0.246 41.042 40.800 -0.006 0.000 1.028 184 D HN 0.288 nan 8.370 nan 0.000 0.492 185 S N 0.440 116.101 115.700 -0.066 0.000 2.606 185 S HA 0.131 4.602 4.470 0.000 0.000 0.257 185 S C 0.599 175.149 174.600 -0.083 0.000 1.327 185 S CA 0.043 58.183 58.200 -0.100 0.000 0.984 185 S CB 0.667 63.791 63.200 -0.126 0.000 0.941 185 S HN 0.360 nan 8.310 nan 0.000 0.576 186 D N -0.835 119.503 120.400 -0.103 0.000 2.501 186 D HA 0.263 4.904 4.640 0.000 0.000 0.224 186 D C 1.080 177.336 176.300 -0.073 0.000 1.202 186 D CA 0.543 54.502 54.000 -0.069 0.000 0.829 186 D CB -0.366 40.403 40.800 -0.052 0.000 1.023 186 D HN 0.847 nan 8.370 nan 0.000 0.499 187 G N 0.302 109.044 108.800 -0.096 0.000 2.268 187 G HA2 -0.340 3.620 3.960 0.000 0.000 0.240 187 G HA3 -0.340 3.620 3.960 0.000 0.000 0.240 187 G C 0.720 175.554 174.900 -0.110 0.000 1.010 187 G CA 0.525 45.574 45.100 -0.086 0.000 0.618 187 G HN 0.327 nan 8.290 nan 0.000 0.516 188 L N 1.159 122.297 121.223 -0.143 0.000 2.347 188 L HA 0.727 5.067 4.340 0.000 0.000 0.196 188 L C 2.048 178.620 176.870 -0.498 0.000 1.072 188 L CA 1.474 56.219 54.840 -0.159 0.000 0.817 188 L CB -0.661 41.407 42.059 0.014 0.000 1.029 188 L HN 0.573 nan 8.230 nan 0.000 0.478 189 A N 0.849 123.195 122.820 -0.789 0.000 2.454 189 A HA 0.462 4.782 4.320 0.000 0.000 0.260 189 A C -2.268 174.865 177.584 -0.752 0.000 1.106 189 A CA -0.951 50.266 52.037 -1.366 0.000 0.780 189 A CB -0.628 17.773 19.000 -0.998 0.000 1.044 189 A HN -0.000 nan 8.150 nan 0.000 0.498 190 P HA 0.110 nan 4.420 nan 0.000 0.269 190 P C -1.766 175.360 177.300 -0.290 0.000 1.209 190 P CA -1.137 61.691 63.100 -0.453 0.000 0.776 190 P CB 0.380 31.778 31.700 -0.502 0.000 0.876 191 P HA -0.159 nan 4.420 nan 0.000 0.225 191 P C 0.738 178.036 177.300 -0.003 0.000 1.148 191 P CA 1.484 64.537 63.100 -0.077 0.000 0.779 191 P CB 0.186 31.852 31.700 -0.058 0.000 0.780 192 Q N -1.460 118.357 119.800 0.029 0.000 2.331 192 Q HA 0.001 4.341 4.340 0.000 0.000 0.203 192 Q C 0.899 177.015 176.000 0.194 0.000 0.944 192 Q CA 0.408 56.285 55.803 0.122 0.000 0.892 192 Q CB -0.566 28.261 28.738 0.147 0.000 0.983 192 Q HN 0.557 nan 8.270 nan 0.000 0.482 193 H N 0.420 119.437 119.070 -0.088 0.000 2.899 193 H HA -0.017 4.539 4.556 0.000 0.000 0.303 193 H C 0.780 176.149 175.328 0.068 0.000 1.042 193 H CA -0.499 55.565 56.048 0.027 0.000 1.479 193 H CB 1.243 30.998 29.762 -0.011 0.000 1.493 193 H HN 0.117 nan 8.280 nan 0.000 0.534 194 L N 5.159 126.486 121.223 0.173 0.000 2.027 194 L HA 0.007 4.347 4.340 0.000 0.000 0.206 194 L C 0.566 177.454 176.870 0.030 0.000 1.074 194 L CA 1.609 56.503 54.840 0.090 0.000 0.745 194 L CB 0.114 42.215 42.059 0.070 0.000 0.898 194 L HN 0.488 nan 8.230 nan 0.000 0.433 195 I N 0.885 121.464 120.570 0.015 0.000 2.331 195 I HA 0.269 4.439 4.170 0.000 0.000 0.292 195 I C 0.014 176.211 176.117 0.134 0.000 0.998 195 I CA -0.304 60.928 61.300 -0.113 0.000 1.267 195 I CB 0.873 38.735 38.000 -0.229 0.000 1.386 195 I HN 0.115 nan 8.210 nan 0.000 0.476 196 R N 4.343 124.912 120.500 0.114 0.000 2.803 196 R HA 0.726 5.066 4.340 0.000 0.000 0.276 196 R C -1.244 175.195 176.300 0.230 0.000 0.978 196 R CA -0.985 55.282 56.100 0.279 0.000 0.939 196 R CB 2.736 33.140 30.300 0.173 0.000 1.179 196 R HN 0.306 nan 8.270 nan 0.000 0.472 197 V N 1.535 121.567 119.914 0.196 0.000 2.427 197 V HA 0.185 4.305 4.120 0.000 0.000 0.286 197 V C 0.021 176.138 176.094 0.039 0.000 1.034 197 V CA -0.504 61.810 62.300 0.023 0.000 0.893 197 V CB 1.488 33.254 31.823 -0.096 0.000 0.982 197 V HN 0.686 nan 8.190 nan 0.000 0.452 198 E N 3.262 123.468 120.200 0.010 0.000 2.249 198 E HA 0.486 4.836 4.350 0.000 0.000 0.280 198 E C 0.799 177.404 176.600 0.008 0.000 1.016 198 E CA 0.333 56.757 56.400 0.039 0.000 0.830 198 E CB 1.193 30.941 29.700 0.079 0.000 1.081 198 E HN 1.022 nan 8.360 nan 0.000 0.395 199 G N 4.260 113.065 108.800 0.008 0.000 2.295 199 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 199 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 199 G C -0.341 174.525 174.900 -0.056 0.000 1.055 199 G CA 0.499 45.589 45.100 -0.018 0.000 0.922 199 G HN 0.517 nan 8.290 nan 0.000 0.503 200 N N -0.347 118.325 118.700 -0.047 0.000 2.594 200 N HA 0.242 4.982 4.740 0.000 0.000 0.280 200 N C 1.151 176.640 175.510 -0.035 0.000 1.156 200 N CA -0.704 52.307 53.050 -0.065 0.000 0.831 200 N CB 0.937 39.363 38.487 -0.102 0.000 1.379 200 N HN 0.045 nan 8.380 nan 0.000 0.536 201 L N 2.108 123.312 121.223 -0.032 0.000 2.549 201 L HA 0.056 4.396 4.340 0.000 0.000 0.229 201 L C 1.570 178.430 176.870 -0.017 0.000 1.158 201 L CA 0.757 55.587 54.840 -0.016 0.000 0.842 201 L CB 0.079 42.127 42.059 -0.019 0.000 0.952 201 L HN 0.305 nan 8.230 nan 0.000 0.452 202 R N -0.139 120.340 120.500 -0.036 0.000 2.359 202 R HA 0.238 4.578 4.340 0.000 0.000 0.231 202 R C 0.750 177.021 176.300 -0.048 0.000 0.913 202 R CA -0.182 55.895 56.100 -0.039 0.000 1.075 202 R CB 0.287 30.555 30.300 -0.052 0.000 1.087 202 R HN 0.121 nan 8.270 nan 0.000 0.515 203 A N 1.980 124.771 122.820 -0.048 0.000 2.511 203 A HA 0.065 4.385 4.320 0.000 0.000 0.242 203 A C -0.207 177.323 177.584 -0.090 0.000 1.069 203 A CA 0.299 52.273 52.037 -0.104 0.000 0.763 203 A CB 0.233 19.175 19.000 -0.096 0.000 1.001 203 A HN 0.220 nan 8.150 nan 0.000 0.498 204 E N 0.455 120.546 120.200 -0.182 0.000 2.238 204 E HA 0.470 4.820 4.350 0.000 0.000 0.267 204 E C -1.825 174.625 176.600 -0.250 0.000 0.887 204 E CA -0.337 56.007 56.400 -0.094 0.000 0.769 204 E CB 1.852 31.525 29.700 -0.045 0.000 1.187 204 E HN 0.655 nan 8.360 nan 0.000 0.416 205 Y N 1.442 121.725 120.300 -0.029 0.000 2.335 205 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 205 Y C -0.431 175.490 175.900 0.035 0.000 0.977 205 Y CA -0.947 57.140 58.100 -0.022 0.000 1.114 205 Y CB 1.286 39.602 38.460 -0.240 0.000 1.182 205 Y HN 0.345 nan 8.280 nan 0.000 0.463 206 L N 3.517 124.888 121.223 0.247 0.000 2.329 206 L HA 0.555 4.895 4.340 0.000 0.000 0.279 206 L C -1.326 175.713 176.870 0.283 0.000 1.014 206 L CA -0.431 54.527 54.840 0.196 0.000 0.814 206 L CB 1.503 43.625 42.059 0.104 0.000 1.257 206 L HN 0.554 nan 8.230 nan 0.000 0.424 207 D N 3.434 123.963 120.400 0.216 0.000 2.461 207 D HA 0.190 4.830 4.640 0.000 0.000 0.240 207 D C -0.943 175.438 176.300 0.135 0.000 1.094 207 D CA -0.188 53.959 54.000 0.246 0.000 0.868 207 D CB 0.831 41.780 40.800 0.248 0.000 1.062 207 D HN 0.470 nan 8.370 nan 0.000 0.530 208 D N 1.981 122.433 120.400 0.087 0.000 2.451 208 D HA -0.062 4.578 4.640 0.000 0.000 0.254 208 D C 1.438 177.652 176.300 -0.143 0.000 1.204 208 D CA 0.101 54.083 54.000 -0.030 0.000 0.896 208 D CB 0.823 41.586 40.800 -0.063 0.000 1.136 208 D HN 0.511 nan 8.370 nan 0.000 0.499 209 R N 3.165 123.584 120.500 -0.136 0.000 2.237 209 R HA -0.111 4.229 4.340 0.000 0.000 0.219 209 R C 0.665 176.705 176.300 -0.432 0.000 1.080 209 R CA 1.007 56.995 56.100 -0.187 0.000 0.995 209 R CB -0.133 30.122 30.300 -0.076 0.000 0.875 209 R HN 0.420 nan 8.270 nan 0.000 0.462 210 N N 0.338 118.777 118.700 -0.434 0.000 2.511 210 N HA -0.067 4.673 4.740 0.000 0.000 0.190 210 N C 1.378 176.472 175.510 -0.693 0.000 1.037 210 N CA 1.151 53.918 53.050 -0.473 0.000 0.895 210 N CB 0.271 38.623 38.487 -0.224 0.000 1.149 210 N HN 0.300 nan 8.380 nan 0.000 0.437 211 T N -2.061 112.218 114.554 -0.458 0.000 3.067 211 T HA 0.086 4.436 4.350 0.000 0.000 0.257 211 T C 0.417 175.031 174.700 -0.144 0.000 1.105 211 T CA 0.151 62.098 62.100 -0.254 0.000 1.104 211 T CB -0.323 68.485 68.868 -0.099 0.000 0.925 211 T HN 0.232 nan 8.240 nan 0.000 0.498 212 F N 0.146 120.107 119.950 0.017 0.000 2.825 212 F HA -0.193 4.334 4.527 0.000 0.000 0.358 212 F C 0.742 176.529 175.800 -0.021 0.000 0.639 212 F CA 0.051 58.066 58.000 0.025 0.000 1.153 212 F CB -1.931 37.077 39.000 0.012 0.000 1.610 212 F HN 0.235 nan 8.300 nan 0.000 0.305 213 R N 0.827 121.355 120.500 0.047 0.000 2.641 213 R HA 0.349 4.689 4.340 0.000 0.000 0.269 213 R C 0.147 176.461 176.300 0.023 0.000 1.074 213 R CA -0.149 55.919 56.100 -0.055 0.000 1.133 213 R CB 0.286 30.558 30.300 -0.048 0.000 1.029 213 R HN 0.446 nan 8.270 nan 0.000 0.488 214 H N -0.420 118.565 119.070 -0.143 0.000 2.479 214 H HA 0.358 4.914 4.556 0.000 0.000 0.335 214 H C -0.007 175.227 175.328 -0.157 0.000 1.142 214 H CA -0.699 55.164 56.048 -0.308 0.000 1.234 214 H CB 1.756 31.009 29.762 -0.848 0.000 1.503 214 H HN 0.692 nan 8.280 nan 0.000 0.510 215 S N 1.251 117.025 115.700 0.122 0.000 2.588 215 S HA 0.463 4.933 4.470 0.000 0.000 0.269 215 S C -1.486 173.177 174.600 0.105 0.000 1.157 215 S CA -0.928 57.324 58.200 0.085 0.000 0.824 215 S CB 1.816 65.035 63.200 0.032 0.000 1.126 215 S HN 0.440 nan 8.310 nan 0.000 0.464 216 V N 1.137 121.039 119.914 -0.020 0.000 2.588 216 V HA 0.895 5.015 4.120 0.000 0.000 0.304 216 V C -1.101 174.909 176.094 -0.141 0.000 1.042 216 V CA -0.479 61.663 62.300 -0.263 0.000 0.877 216 V CB 1.464 33.030 31.823 -0.428 0.000 0.996 216 V HN 1.208 nan 8.190 nan 0.000 0.425 217 V N 7.416 127.220 119.914 -0.184 0.000 2.789 217 V HA 0.886 5.006 4.120 0.000 0.000 0.311 217 V C -0.801 175.232 176.094 -0.102 0.000 1.073 217 V CA 0.186 62.434 62.300 -0.087 0.000 0.921 217 V CB 2.241 34.029 31.823 -0.058 0.000 1.009 217 V HN 1.281 nan 8.190 nan 0.000 0.426 218 V N 3.679 123.556 119.914 -0.062 0.000 3.102 218 V HA 0.810 4.930 4.120 0.000 0.000 0.312 218 V C -2.930 173.136 176.094 -0.048 0.000 1.135 218 V CA -2.782 59.474 62.300 -0.074 0.000 1.022 218 V CB 1.858 33.622 31.823 -0.099 0.000 1.056 218 V HN 0.731 nan 8.190 nan 0.000 0.436 219 P HA 0.242 nan 4.420 nan 0.000 0.275 219 P C -1.354 175.923 177.300 -0.037 0.000 1.227 219 P CA 0.105 63.182 63.100 -0.038 0.000 0.781 219 P CB 0.116 31.781 31.700 -0.057 0.000 0.906 220 Y N 3.040 123.277 120.300 -0.104 0.000 2.377 220 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 220 Y C 0.090 175.925 175.900 -0.109 0.000 1.108 220 Y CA 0.397 58.430 58.100 -0.111 0.000 1.308 220 Y CB 0.504 38.883 38.460 -0.135 0.000 1.216 220 Y HN 0.299 nan 8.280 nan 0.000 0.518 221 E N 7.818 127.438 120.200 -0.966 0.000 2.222 221 E HA 0.364 4.714 4.350 0.000 0.000 0.267 221 E C -2.638 173.347 176.600 -1.024 0.000 0.884 221 E CA -2.419 53.546 56.400 -0.726 0.000 0.764 221 E CB 1.724 31.181 29.700 -0.405 0.000 1.169 221 E HN 0.513 nan 8.360 nan 0.000 0.413 222 P HA 0.166 nan 4.420 nan 0.000 0.271 222 P C -2.450 174.689 177.300 -0.269 0.000 1.233 222 P CA -1.035 61.883 63.100 -0.304 0.000 0.789 222 P CB -0.202 31.447 31.700 -0.086 0.000 0.951 223 P HA 0.063 nan 4.420 nan 0.000 0.268 223 P C -0.356 176.860 177.300 -0.140 0.000 1.205 223 P CA 0.359 63.350 63.100 -0.181 0.000 0.771 223 P CB 0.330 31.935 31.700 -0.159 0.000 0.858 224 E N 0.553 120.670 120.200 -0.139 0.000 2.374 224 E HA 0.166 4.516 4.350 0.000 0.000 0.260 224 E C -0.227 176.327 176.600 -0.076 0.000 1.101 224 E CA -0.887 55.451 56.400 -0.105 0.000 0.907 224 E CB 0.491 30.128 29.700 -0.105 0.000 1.014 224 E HN 0.143 nan 8.360 nan 0.000 0.427 225 V N 1.933 121.813 119.914 -0.057 0.000 2.644 225 V HA 0.095 4.215 4.120 0.000 0.000 0.305 225 V C 1.353 177.426 176.094 -0.035 0.000 1.053 225 V CA 1.867 64.144 62.300 -0.039 0.000 1.186 225 V CB 0.192 31.997 31.823 -0.030 0.000 0.895 225 V HN 1.075 nan 8.190 nan 0.000 0.490 226 G N 3.429 112.214 108.800 -0.025 0.000 2.176 226 G HA2 -0.198 3.762 3.960 0.000 0.000 0.232 226 G HA3 -0.198 3.762 3.960 0.000 0.000 0.232 226 G C 0.195 175.083 174.900 -0.020 0.000 0.986 226 G CA 0.213 45.303 45.100 -0.017 0.000 0.643 226 G HN 1.131 nan 8.290 nan 0.000 0.522 227 S N -0.872 114.804 115.700 -0.040 0.000 2.570 227 S HA 0.644 5.114 4.470 0.000 0.000 0.286 227 S C -0.204 174.350 174.600 -0.077 0.000 1.099 227 S CA -0.018 58.145 58.200 -0.062 0.000 0.913 227 S CB 1.697 64.833 63.200 -0.106 0.000 1.085 227 S HN 0.045 nan 8.310 nan 0.000 0.480 228 D N 0.966 121.304 120.400 -0.102 0.000 2.398 228 D HA 0.225 4.865 4.640 0.000 0.000 0.210 228 D C 0.453 176.497 176.300 -0.426 0.000 1.094 228 D CA 0.381 54.322 54.000 -0.100 0.000 0.839 228 D CB 0.306 41.201 40.800 0.159 0.000 0.963 228 D HN 0.621 nan 8.370 nan 0.000 0.506 229 C N -1.392 117.528 119.300 -0.634 0.000 3.236 229 C HA 0.762 5.222 4.460 0.000 0.000 0.312 229 C C -0.089 174.598 174.990 -0.505 0.000 1.374 229 C CA -0.675 57.811 59.018 -0.886 0.000 1.455 229 C CB 1.472 28.081 27.740 -1.885 0.000 1.834 229 C HN -0.051 nan 8.230 nan 0.000 0.460 230 T N 1.899 116.201 114.554 -0.419 0.000 2.824 230 T HA 0.659 5.009 4.350 0.000 0.000 0.280 230 T C -0.160 174.374 174.700 -0.278 0.000 0.995 230 T CA 0.067 61.983 62.100 -0.307 0.000 1.009 230 T CB 1.374 70.073 68.868 -0.282 0.000 0.955 230 T HN 0.878 nan 8.240 nan 0.000 0.452 231 T N 3.342 117.744 114.554 -0.254 0.000 2.829 231 T HA 0.638 4.988 4.350 0.000 0.000 0.280 231 T C -0.275 174.269 174.700 -0.259 0.000 0.999 231 T CA -0.505 61.467 62.100 -0.213 0.000 0.983 231 T CB 0.715 69.486 68.868 -0.163 0.000 0.968 231 T HN 0.404 nan 8.240 nan 0.000 0.446 232 I N 2.171 122.617 120.570 -0.207 0.000 2.509 232 I HA 0.351 4.521 4.170 0.000 0.000 0.293 232 I C -0.183 175.791 176.117 -0.238 0.000 1.020 232 I CA -0.879 60.223 61.300 -0.331 0.000 1.088 232 I CB 1.815 39.571 38.000 -0.406 0.000 1.267 232 I HN 0.617 nan 8.210 nan 0.000 0.430 233 H N 5.326 124.190 119.070 -0.342 0.000 2.519 233 H HA 0.390 4.946 4.556 0.000 0.000 0.316 233 H C -1.317 173.847 175.328 -0.274 0.000 1.065 233 H CA -0.615 55.312 56.048 -0.202 0.000 1.264 233 H CB 1.167 30.869 29.762 -0.100 0.000 1.413 233 H HN 0.379 nan 8.280 nan 0.000 0.465 234 Y N 1.609 122.010 120.300 0.169 0.000 2.457 234 Y HA 0.254 4.804 4.550 0.000 0.000 0.333 234 Y C 0.269 176.197 175.900 0.047 0.000 1.119 234 Y CA -0.922 57.219 58.100 0.068 0.000 1.143 234 Y CB 1.285 39.780 38.460 0.058 0.000 1.230 234 Y HN 0.623 nan 8.280 nan 0.000 0.469 235 N N 1.040 119.815 118.700 0.124 0.000 2.258 235 N HA 0.258 4.998 4.740 0.000 0.000 0.299 235 N C -1.905 173.549 175.510 -0.094 0.000 1.047 235 N CA -0.803 52.294 53.050 0.079 0.000 0.814 235 N CB 1.596 40.118 38.487 0.059 0.000 1.413 235 N HN 0.494 nan 8.380 nan 0.000 0.478 236 Y N 1.334 121.672 120.300 0.063 0.000 2.331 236 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 236 Y C 1.237 177.095 175.900 -0.069 0.000 0.976 236 Y CA -0.669 57.439 58.100 0.013 0.000 1.137 236 Y CB 1.326 39.790 38.460 0.007 0.000 1.172 236 Y HN 0.362 nan 8.280 nan 0.000 0.478 237 M N 1.944 121.550 119.600 0.009 0.000 2.505 237 M HA 0.192 4.672 4.480 0.000 0.000 0.230 237 M C -0.571 175.559 176.300 -0.284 0.000 1.153 237 M CA 0.249 55.477 55.300 -0.120 0.000 0.997 237 M CB -0.828 31.727 32.600 -0.075 0.000 1.606 237 M HN 0.503 nan 8.290 nan 0.000 0.481 238 C N -0.716 118.460 119.300 -0.207 0.000 3.086 238 C HA 0.552 5.012 4.460 0.000 0.000 0.311 238 C C -0.418 174.496 174.990 -0.126 0.000 1.260 238 C CA -1.037 57.852 59.018 -0.216 0.000 1.426 238 C CB 1.657 29.415 27.740 0.029 0.000 1.826 238 C HN 0.383 nan 8.230 nan 0.000 0.474 239 Y N 1.021 121.352 120.300 0.051 0.000 2.326 239 Y HA 0.151 4.701 4.550 0.000 0.000 0.333 239 Y C 1.776 177.717 175.900 0.067 0.000 1.240 239 Y CA 0.480 58.621 58.100 0.067 0.000 1.365 239 Y CB 0.784 39.300 38.460 0.093 0.000 1.289 239 Y HN 0.739 nan 8.280 nan 0.000 0.548 240 S N 0.136 115.972 115.700 0.225 0.000 2.419 240 S HA -0.170 4.300 4.470 0.000 0.000 0.233 240 S C 1.816 176.497 174.600 0.135 0.000 1.016 240 S CA 1.491 59.770 58.200 0.133 0.000 0.974 240 S CB -0.369 62.877 63.200 0.078 0.000 0.786 240 S HN 0.764 nan 8.310 nan 0.000 0.492 241 S N -0.371 115.422 115.700 0.155 0.000 2.593 241 S HA 0.113 4.583 4.470 0.000 0.000 0.217 241 S C 0.629 175.302 174.600 0.121 0.000 0.966 241 S CA -0.389 57.871 58.200 0.100 0.000 0.914 241 S CB -0.800 62.426 63.200 0.043 0.000 0.776 241 S HN 0.374 nan 8.310 nan 0.000 0.523 242 C N 4.684 124.103 119.300 0.199 0.000 2.517 242 C HA 0.180 4.640 4.460 0.000 0.000 0.403 242 C C 0.916 175.984 174.990 0.131 0.000 1.467 242 C CA -0.303 58.840 59.018 0.210 0.000 1.542 242 C CB -1.424 26.498 27.740 0.303 0.000 2.482 242 C HN 0.548 nan 8.230 nan 0.000 0.610 243 M N 3.384 123.040 119.600 0.093 0.000 2.239 243 M HA 0.227 4.707 4.480 0.000 0.000 0.348 243 M C 1.429 177.768 176.300 0.065 0.000 1.239 243 M CA 0.991 56.325 55.300 0.056 0.000 1.114 243 M CB -0.456 32.163 32.600 0.031 0.000 1.641 243 M HN 1.072 nan 8.290 nan 0.000 0.453 244 G N 2.244 111.071 108.800 0.045 0.000 2.205 244 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 244 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 244 G C 0.476 175.416 174.900 0.067 0.000 0.980 244 G CA 0.458 45.586 45.100 0.047 0.000 0.632 244 G HN 1.028 nan 8.290 nan 0.000 0.533 245 G N -0.950 107.904 108.800 0.091 0.000 3.414 245 G HA2 0.544 4.504 3.960 0.000 0.000 0.196 245 G HA3 0.544 4.504 3.960 0.000 0.000 0.196 245 G C 1.335 176.318 174.900 0.138 0.000 1.486 245 G CA 0.398 45.574 45.100 0.126 0.000 0.811 245 G HN 0.234 nan 8.290 nan 0.000 0.704 246 M N -0.122 119.586 119.600 0.181 0.000 2.267 246 M HA -0.018 4.462 4.480 0.000 0.000 0.263 246 M C 1.020 177.365 176.300 0.075 0.000 1.063 246 M CA 1.160 56.599 55.300 0.231 0.000 1.090 246 M CB -0.431 32.297 32.600 0.213 0.000 1.392 246 M HN 0.517 nan 8.290 nan 0.000 0.422 247 N N 1.025 119.758 118.700 0.055 0.000 2.727 247 N HA -0.218 4.522 4.740 0.000 0.000 0.249 247 N C -0.449 175.050 175.510 -0.018 0.000 1.048 247 N CA 0.760 53.810 53.050 0.001 0.000 0.714 247 N CB -0.464 37.987 38.487 -0.060 0.000 0.959 247 N HN 0.422 nan 8.380 nan 0.000 0.544 248 R N -3.223 117.290 120.500 0.023 0.000 3.954 248 R HA -0.242 4.098 4.340 0.000 0.000 0.422 248 R C -0.641 175.662 176.300 0.006 0.000 1.091 248 R CA 1.396 57.507 56.100 0.019 0.000 1.168 248 R CB -1.213 29.092 30.300 0.008 0.000 1.752 248 R HN 0.437 nan 8.270 nan 0.000 0.547 249 R N 1.869 122.361 120.500 -0.013 0.000 2.265 249 R HA 0.252 4.592 4.340 0.000 0.000 0.314 249 R C -2.037 174.332 176.300 0.116 0.000 1.053 249 R CA -1.631 54.457 56.100 -0.020 0.000 0.931 249 R CB 0.670 30.790 30.300 -0.300 0.000 1.024 249 R HN -0.044 nan 8.270 nan 0.000 0.457 250 P HA 0.073 nan 4.420 nan 0.000 0.271 250 P C -0.473 176.890 177.300 0.105 0.000 1.218 250 P CA 0.053 63.192 63.100 0.065 0.000 0.780 250 P CB 0.723 32.440 31.700 0.028 0.000 0.901 251 I N -0.826 119.737 120.570 -0.011 0.000 2.957 251 I HA 0.619 4.789 4.170 0.000 0.000 0.310 251 I C -0.949 175.087 176.117 -0.135 0.000 1.063 251 I CA -1.641 59.604 61.300 -0.093 0.000 1.033 251 I CB 1.977 39.857 38.000 -0.201 0.000 1.230 251 I HN 0.094 nan 8.210 nan 0.000 0.447 252 L N 1.813 122.938 121.223 -0.163 0.000 2.354 252 L HA 0.575 4.915 4.340 0.000 0.000 0.269 252 L C -0.452 176.239 176.870 -0.300 0.000 1.005 252 L CA -0.592 54.121 54.840 -0.211 0.000 0.819 252 L CB 2.258 44.237 42.059 -0.132 0.000 1.311 252 L HN 0.649 nan 8.230 nan 0.000 0.423 253 T N 3.211 117.440 114.554 -0.541 0.000 2.771 253 T HA 0.593 4.943 4.350 0.000 0.000 0.281 253 T C -0.186 174.232 174.700 -0.470 0.000 0.982 253 T CA -0.235 61.529 62.100 -0.560 0.000 0.978 253 T CB 0.920 69.270 68.868 -0.863 0.000 0.930 253 T HN 0.249 nan 8.240 nan 0.000 0.447 254 I N 4.433 124.869 120.570 -0.223 0.000 2.354 254 I HA 0.406 4.576 4.170 0.000 0.000 0.292 254 I C -0.435 175.680 176.117 -0.004 0.000 0.989 254 I CA -0.872 60.383 61.300 -0.076 0.000 1.188 254 I CB 1.212 39.190 38.000 -0.036 0.000 1.342 254 I HN 0.321 nan 8.210 nan 0.000 0.457 255 I N 5.348 125.993 120.570 0.125 0.000 2.378 255 I HA 0.365 4.535 4.170 0.000 0.000 0.291 255 I C 0.038 176.298 176.117 0.237 0.000 0.992 255 I CA -0.214 61.212 61.300 0.210 0.000 1.154 255 I CB 1.534 39.760 38.000 0.375 0.000 1.315 255 I HN 0.501 nan 8.210 nan 0.000 0.448 256 T N 6.747 121.368 114.554 0.111 0.000 2.841 256 T HA 0.513 4.864 4.350 0.000 0.000 0.283 256 T C -0.475 174.119 174.700 -0.176 0.000 1.000 256 T CA -0.499 61.608 62.100 0.011 0.000 0.977 256 T CB 2.183 71.057 68.868 0.010 0.000 0.979 256 T HN 0.278 nan 8.240 nan 0.000 0.446 257 L N 4.115 125.085 121.223 -0.421 0.000 2.275 257 L HA 0.575 4.915 4.340 0.000 0.000 0.288 257 L C -0.063 176.653 176.870 -0.257 0.000 1.046 257 L CA -0.064 54.445 54.840 -0.553 0.000 0.805 257 L CB 0.468 41.900 42.059 -1.046 0.000 1.193 257 L HN 0.794 nan 8.230 nan 0.000 0.426 258 E N 1.797 121.887 120.200 -0.182 0.000 2.393 258 E HA 0.502 4.852 4.350 0.000 0.000 0.273 258 E C -1.513 175.033 176.600 -0.091 0.000 0.918 258 E CA -1.017 55.324 56.400 -0.097 0.000 0.773 258 E CB 1.466 31.130 29.700 -0.060 0.000 1.275 258 E HN 0.552 nan 8.360 nan 0.000 0.451 259 D N 0.468 120.837 120.400 -0.052 0.000 2.433 259 D HA 0.007 4.647 4.640 0.000 0.000 0.255 259 D C 1.094 177.371 176.300 -0.038 0.000 1.226 259 D CA -0.057 53.916 54.000 -0.046 0.000 1.015 259 D CB 0.619 41.410 40.800 -0.015 0.000 1.091 259 D HN 0.443 nan 8.370 nan 0.000 0.527 260 S N -1.079 114.603 115.700 -0.031 0.000 2.465 260 S HA -0.163 4.308 4.470 0.000 0.000 0.241 260 S C 1.573 176.161 174.600 -0.019 0.000 1.000 260 S CA 0.932 59.117 58.200 -0.025 0.000 0.964 260 S CB -0.604 62.584 63.200 -0.020 0.000 0.763 260 S HN 0.383 nan 8.310 nan 0.000 0.512 261 S N 0.301 115.991 115.700 -0.016 0.000 2.524 261 S HA 0.457 4.927 4.470 0.000 0.000 0.216 261 S C 1.463 176.054 174.600 -0.015 0.000 0.987 261 S CA 0.381 58.573 58.200 -0.013 0.000 0.909 261 S CB 0.172 63.367 63.200 -0.009 0.000 0.781 261 S HN 1.052 nan 8.310 nan 0.000 0.521 262 G N 2.026 110.815 108.800 -0.019 0.000 2.159 262 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 262 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 262 G C -0.275 174.614 174.900 -0.017 0.000 0.986 262 G CA -0.583 44.504 45.100 -0.021 0.000 0.651 262 G HN 0.417 nan 8.290 nan 0.000 0.523 263 N N 0.341 119.034 118.700 -0.012 0.000 2.518 263 N HA 0.369 5.109 4.740 0.000 0.000 0.266 263 N C 0.351 175.863 175.510 0.004 0.000 1.196 263 N CA -0.331 52.717 53.050 -0.003 0.000 0.947 263 N CB 1.609 40.100 38.487 0.005 0.000 1.098 263 N HN 0.351 nan 8.380 nan 0.000 0.450 264 L N 2.194 123.425 121.223 0.013 0.000 2.455 264 L HA 0.039 4.379 4.340 0.000 0.000 0.272 264 L C 0.709 177.647 176.870 0.113 0.000 1.174 264 L CA 0.585 55.451 54.840 0.043 0.000 0.869 264 L CB 0.172 42.249 42.059 0.029 0.000 1.130 264 L HN 0.564 nan 8.230 nan 0.000 0.474 265 L N 4.300 125.584 121.223 0.102 0.000 2.685 265 L HA 0.517 4.857 4.340 0.000 0.000 0.235 265 L C 0.809 177.760 176.870 0.134 0.000 1.070 265 L CA 0.278 55.200 54.840 0.137 0.000 0.888 265 L CB 0.308 42.395 42.059 0.046 0.000 1.203 265 L HN 0.791 nan 8.230 nan 0.000 0.499 266 G N 0.041 108.896 108.800 0.092 0.000 2.601 266 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 266 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 266 G C -1.957 173.091 174.900 0.247 0.000 1.456 266 G CA -0.475 44.717 45.100 0.153 0.000 0.804 266 G HN -0.104 nan 8.290 nan 0.000 0.499 267 R N 0.366 121.150 120.500 0.474 0.000 2.643 267 R HA 0.595 4.935 4.340 0.000 0.000 0.269 267 R C -2.329 174.221 176.300 0.417 0.000 1.037 267 R CA -0.618 55.733 56.100 0.417 0.000 0.894 267 R CB 2.570 33.042 30.300 0.286 0.000 1.238 267 R HN 0.597 nan 8.270 nan 0.000 0.459 268 D N 0.300 120.924 120.400 0.373 0.000 2.615 268 D HA 0.528 5.168 4.640 0.000 0.000 0.267 268 D C -1.723 174.727 176.300 0.249 0.000 1.236 268 D CA 0.052 54.203 54.000 0.252 0.000 0.839 268 D CB 2.462 43.343 40.800 0.135 0.000 1.380 268 D HN 0.611 nan 8.370 nan 0.000 0.433 269 S N -0.370 115.486 115.700 0.260 0.000 2.587 269 S HA 0.843 5.313 4.470 0.000 0.000 0.269 269 S C -1.429 173.379 174.600 0.347 0.000 1.154 269 S CA -0.931 57.388 58.200 0.197 0.000 0.824 269 S CB 1.385 64.622 63.200 0.062 0.000 1.118 269 S HN 0.574 nan 8.310 nan 0.000 0.462 270 F N -1.338 118.685 119.950 0.121 0.000 2.678 270 F HA 0.771 5.298 4.527 0.000 0.000 0.308 270 F C -0.722 175.090 175.800 0.019 0.000 1.118 270 F CA -0.990 57.075 58.000 0.107 0.000 0.959 270 F CB 0.950 40.047 39.000 0.161 0.000 1.305 270 F HN 0.852 nan 8.300 nan 0.000 0.443 271 E N 1.219 121.479 120.200 0.101 0.000 2.349 271 E HA 0.664 5.014 4.350 0.000 0.000 0.262 271 E C -1.558 174.995 176.600 -0.078 0.000 1.088 271 E CA -0.677 55.685 56.400 -0.062 0.000 0.899 271 E CB 1.590 31.245 29.700 -0.075 0.000 1.044 271 E HN 0.612 nan 8.360 nan 0.000 0.420 272 V N 3.513 123.301 119.914 -0.209 0.000 2.841 272 V HA 0.449 4.569 4.120 0.000 0.000 0.310 272 V C -0.624 175.267 176.094 -0.339 0.000 1.090 272 V CA -0.805 61.314 62.300 -0.303 0.000 0.930 272 V CB 1.915 33.472 31.823 -0.442 0.000 1.014 272 V HN 0.686 nan 8.190 nan 0.000 0.425 273 R N 2.904 123.157 120.500 -0.412 0.000 2.483 273 R HA 0.712 5.052 4.340 0.000 0.000 0.303 273 R C -1.919 174.295 176.300 -0.144 0.000 0.987 273 R CA -0.384 55.555 56.100 -0.269 0.000 0.881 273 R CB 1.963 32.065 30.300 -0.329 0.000 1.177 273 R HN 0.544 nan 8.270 nan 0.000 0.451 274 V N 5.459 125.343 119.914 -0.051 0.000 2.364 274 V HA 0.389 4.509 4.120 0.000 0.000 0.272 274 V C 0.227 176.456 176.094 0.225 0.000 1.036 274 V CA -0.410 61.913 62.300 0.038 0.000 0.880 274 V CB 0.504 32.331 31.823 0.007 0.000 0.991 274 V HN 0.973 nan 8.190 nan 0.000 0.460 275 C N 2.583 122.046 119.300 0.271 0.000 3.323 275 C HA 0.883 5.343 4.460 0.000 0.000 0.324 275 C C 1.452 176.627 174.990 0.308 0.000 1.428 275 C CA -0.197 59.004 59.018 0.305 0.000 1.368 275 C CB 1.323 29.180 27.740 0.194 0.000 1.731 275 C HN 0.835 nan 8.230 nan 0.000 0.455 276 A N -0.695 122.229 122.820 0.173 0.000 1.930 276 A HA 0.134 4.454 4.320 0.000 0.000 0.217 276 A C 0.970 178.621 177.584 0.111 0.000 1.175 276 A CA 1.665 53.788 52.037 0.143 0.000 0.627 276 A CB -0.683 18.323 19.000 0.012 0.000 0.815 276 A HN 1.079 nan 8.150 nan 0.000 0.443 277 C N -0.514 118.835 119.300 0.082 0.000 2.816 277 C HA 0.415 4.875 4.460 0.000 0.000 0.255 277 C C -1.709 173.310 174.990 0.049 0.000 1.141 277 C CA -0.880 58.170 59.018 0.054 0.000 1.554 277 C CB 0.430 28.183 27.740 0.021 0.000 1.778 277 C HN 0.351 nan 8.230 nan 0.000 0.429 278 P HA -0.127 nan 4.420 nan 0.000 0.216 278 P C 1.768 179.011 177.300 -0.096 0.000 1.153 278 P CA 1.913 65.064 63.100 0.086 0.000 0.858 278 P CB 0.217 32.001 31.700 0.141 0.000 0.789 279 G N -0.090 108.670 108.800 -0.067 0.000 2.433 279 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 279 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 279 G C 1.734 176.541 174.900 -0.156 0.000 1.186 279 G CA 0.853 45.886 45.100 -0.112 0.000 0.779 279 G HN 0.221 nan 8.290 nan 0.000 0.543 280 R N 0.317 120.755 120.500 -0.104 0.000 2.081 280 R HA -0.091 4.250 4.340 0.000 0.000 0.235 280 R C 2.001 178.213 176.300 -0.146 0.000 1.131 280 R CA 1.843 57.885 56.100 -0.098 0.000 0.960 280 R CB -0.336 29.934 30.300 -0.050 0.000 0.856 280 R HN 0.196 nan 8.270 nan 0.000 0.436 281 D N -0.141 120.164 120.400 -0.159 0.000 2.178 281 D HA -0.150 4.490 4.640 0.000 0.000 0.202 281 D C 1.903 177.898 176.300 -0.509 0.000 0.974 281 D CA 0.934 54.830 54.000 -0.172 0.000 0.841 281 D CB -0.190 40.636 40.800 0.042 0.000 0.953 281 D HN 0.285 nan 8.370 nan 0.000 0.478 282 R N 0.784 120.720 120.500 -0.940 0.000 2.066 282 R HA -0.028 4.312 4.340 0.000 0.000 0.232 282 R C 2.159 178.163 176.300 -0.495 0.000 1.131 282 R CA 0.901 56.261 56.100 -1.232 0.000 0.955 282 R CB 0.115 29.788 30.300 -1.045 0.000 0.851 282 R HN 0.058 nan 8.270 nan 0.000 0.432 283 R N -0.390 119.918 120.500 -0.319 0.000 2.091 283 R HA -0.107 4.233 4.340 0.000 0.000 0.238 283 R C 2.273 178.493 176.300 -0.133 0.000 1.136 283 R CA 2.117 58.110 56.100 -0.178 0.000 0.959 283 R CB -0.557 29.668 30.300 -0.125 0.000 0.856 283 R HN 0.311 nan 8.270 nan 0.000 0.437 284 T N 0.950 115.428 114.554 -0.128 0.000 2.674 284 T HA -0.142 4.208 4.350 0.000 0.000 0.265 284 T C 1.638 176.309 174.700 -0.048 0.000 1.039 284 T CA 1.368 63.426 62.100 -0.071 0.000 1.150 284 T CB -0.135 68.704 68.868 -0.048 0.000 0.864 284 T HN 0.382 nan 8.240 nan 0.000 0.427 285 E N 0.729 120.899 120.200 -0.049 0.000 2.106 285 E HA -0.124 4.226 4.350 0.000 0.000 0.192 285 E C 2.385 178.984 176.600 -0.001 0.000 0.984 285 E CA 0.874 57.285 56.400 0.018 0.000 0.806 285 E CB -0.053 29.730 29.700 0.138 0.000 0.750 285 E HN 0.594 nan 8.360 nan 0.000 0.458 286 E N 0.582 120.752 120.200 -0.049 0.000 2.072 286 E HA -0.194 4.156 4.350 0.000 0.000 0.190 286 E C 2.022 178.603 176.600 -0.032 0.000 0.982 286 E CA 0.760 57.135 56.400 -0.042 0.000 0.803 286 E CB 0.029 29.686 29.700 -0.073 0.000 0.755 286 E HN 0.064 nan 8.360 nan 0.000 0.453 287 E N 1.664 121.840 120.200 -0.040 0.000 2.118 287 E HA -0.188 4.162 4.350 0.000 0.000 0.195 287 E C 1.414 178.004 176.600 -0.016 0.000 0.992 287 E CA 1.513 57.896 56.400 -0.029 0.000 0.804 287 E CB -0.268 29.413 29.700 -0.033 0.000 0.741 287 E HN 0.261 nan 8.360 nan 0.000 0.458 288 N N -0.349 118.345 118.700 -0.011 0.000 2.120 288 N HA -0.119 4.621 4.740 0.000 0.000 0.188 288 N C 1.919 177.430 175.510 0.001 0.000 1.024 288 N CA 0.851 53.900 53.050 -0.001 0.000 0.852 288 N CB -0.137 38.354 38.487 0.007 0.000 1.003 288 N HN 0.160 nan 8.380 nan 0.000 0.424 289 L N 1.051 122.275 121.223 0.001 0.000 2.013 289 L HA -0.149 4.191 4.340 0.000 0.000 0.212 289 L C 1.352 178.222 176.870 -0.001 0.000 1.073 289 L CA 1.251 56.093 54.840 0.003 0.000 0.753 289 L CB -0.017 42.042 42.059 0.002 0.000 0.890 289 L HN 0.201 nan 8.230 nan 0.000 0.432 290 R N 0.000 120.497 120.500 -0.005 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535