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 3m7f_1_B DATA FIRST_RESID 112 DATA SEQUENCE ELHNDDTRVV RVKVIAGIGL AXXXILGASD PYVRVTLYDP MSGILTSVQT DATA SEQUENCE KTIKKSLNPK WNEEILFRVL PQRHRILFEV FDENXXXXDD FLGQVDVPLY DATA SEQUENCE PLPTEXXXXX XPYTFKDFVL HPRSHKSRVK GYLRLKMTYL PXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXT HLPHPP 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 112 E HA 0.000 nan 4.350 nan 0.000 0.291 112 E C 0.000 176.624 176.600 0.040 0.000 1.382 112 E CA 0.000 56.417 56.400 0.028 0.000 0.976 112 E CB 0.000 29.711 29.700 0.019 0.000 0.812 113 L N 1.540 122.786 121.223 0.038 0.000 2.473 113 L HA 0.181 4.533 4.340 0.020 0.000 0.268 113 L C 0.887 177.801 176.870 0.074 0.000 1.215 113 L CA 0.191 55.066 54.840 0.059 0.000 0.823 113 L CB -0.430 41.657 42.059 0.046 0.000 1.099 113 L HN 0.582 nan 8.230 nan 0.000 0.483 114 H N 1.930 121.008 119.070 0.013 0.000 2.972 114 H HA 0.032 4.596 4.556 0.013 0.000 0.343 114 H C 0.040 175.372 175.328 0.006 0.000 1.054 114 H CA 0.500 56.555 56.048 0.012 0.000 1.412 114 H CB 0.286 30.055 29.762 0.011 0.000 1.385 114 H HN 0.487 nan 8.280 nan 0.000 0.600 115 N N 3.683 122.029 118.700 -0.590 0.000 2.501 115 N HA 0.023 4.775 4.740 0.020 0.000 0.245 115 N C -0.304 174.907 175.510 -0.498 0.000 0.974 115 N CA -0.420 52.395 53.050 -0.391 0.000 0.941 115 N CB 0.667 39.012 38.487 -0.238 0.000 1.122 115 N HN 0.672 nan 8.380 nan 0.000 0.507 116 D N 1.484 121.754 120.400 -0.216 0.000 2.351 116 D HA -0.109 4.543 4.640 0.020 0.000 0.216 116 D C 0.184 176.433 176.300 -0.085 0.000 0.968 116 D CA 0.862 54.823 54.000 -0.064 0.000 0.899 116 D CB 0.422 41.239 40.800 0.028 0.000 0.907 116 D HN 0.588 nan 8.370 nan 0.000 0.514 117 D N 0.522 120.844 120.400 -0.130 0.000 2.363 117 D HA -0.052 4.600 4.640 0.020 0.000 0.220 117 D C 1.001 177.211 176.300 -0.151 0.000 0.994 117 D CA 0.343 54.264 54.000 -0.132 0.000 0.890 117 D CB 0.028 40.744 40.800 -0.141 0.000 0.906 117 D HN 0.259 nan 8.370 nan 0.000 0.530 118 T N -0.604 113.855 114.554 -0.158 0.000 2.898 118 T HA 0.358 4.720 4.350 0.020 0.000 0.301 118 T C 0.501 175.154 174.700 -0.078 0.000 1.049 118 T CA -0.590 61.440 62.100 -0.116 0.000 1.095 118 T CB 1.739 70.549 68.868 -0.097 0.000 0.976 118 T HN -0.189 nan 8.240 nan 0.000 0.539 119 R N 1.160 121.619 120.500 -0.068 0.000 2.888 119 R HA 0.613 4.964 4.340 0.020 0.000 0.266 119 R C -1.193 175.180 176.300 0.121 0.000 1.020 119 R CA -0.980 55.078 56.100 -0.070 0.000 0.963 119 R CB 2.101 32.133 30.300 -0.446 0.000 1.197 119 R HN 0.575 nan 8.270 nan 0.000 0.481 120 V N 1.755 121.783 119.914 0.191 0.000 2.350 120 V HA 0.247 4.378 4.120 0.020 0.000 0.276 120 V C 0.001 176.322 176.094 0.380 0.000 1.028 120 V CA -0.754 61.697 62.300 0.253 0.000 0.860 120 V CB 1.614 33.538 31.823 0.168 0.000 0.990 120 V HN 0.439 nan 8.190 nan 0.000 0.453 121 V N 7.127 127.256 119.914 0.359 0.000 2.439 121 V HA 0.511 4.643 4.120 0.020 0.000 0.282 121 V C 0.291 176.463 176.094 0.130 0.000 1.039 121 V CA -0.610 61.803 62.300 0.189 0.000 0.913 121 V CB 1.394 33.272 31.823 0.093 0.000 0.983 121 V HN 0.931 nan 8.190 nan 0.000 0.460 122 R N 5.434 125.974 120.500 0.066 0.000 2.207 122 R HA 0.558 4.910 4.340 0.020 0.000 0.334 122 R C -1.531 174.810 176.300 0.067 0.000 1.013 122 R CA -0.430 55.703 56.100 0.055 0.000 0.858 122 R CB 1.302 31.637 30.300 0.057 0.000 1.094 122 R HN 0.628 nan 8.270 nan 0.000 0.457 123 V N 6.039 126.005 119.914 0.087 0.000 2.328 123 V HA 0.258 4.390 4.120 0.020 0.000 0.278 123 V C -0.091 176.079 176.094 0.127 0.000 1.021 123 V CA -0.657 61.737 62.300 0.156 0.000 0.838 123 V CB 1.370 33.365 31.823 0.287 0.000 0.999 123 V HN 0.686 nan 8.190 nan 0.000 0.447 124 K N 3.887 124.362 120.400 0.126 0.000 2.253 124 K HA 0.473 4.805 4.320 0.020 0.000 0.277 124 K C -0.760 175.916 176.600 0.127 0.000 1.053 124 K CA -0.510 55.847 56.287 0.117 0.000 0.892 124 K CB 1.886 34.454 32.500 0.113 0.000 1.102 124 K HN 0.457 nan 8.250 nan 0.000 0.469 125 V N 6.375 126.372 119.914 0.137 0.000 2.322 125 V HA 0.095 4.227 4.120 0.020 0.000 0.258 125 V C 1.238 177.467 176.094 0.226 0.000 1.074 125 V CA 0.000 62.384 62.300 0.140 0.000 0.909 125 V CB -0.018 31.857 31.823 0.086 0.000 1.090 125 V HN 0.745 nan 8.190 nan 0.000 0.486 126 I N 3.090 123.778 120.570 0.197 0.000 2.368 126 I HA 0.347 4.529 4.170 0.020 0.000 0.238 126 I C 1.117 177.357 176.117 0.205 0.000 1.076 126 I CA 1.102 62.493 61.300 0.153 0.000 1.397 126 I CB 0.137 38.149 38.000 0.020 0.000 1.141 126 I HN 0.659 nan 8.210 nan 0.000 0.430 127 A N -0.216 122.724 122.820 0.200 0.000 2.612 127 A HA 0.675 5.007 4.320 0.020 0.000 0.293 127 A C -0.609 177.050 177.584 0.124 0.000 1.075 127 A CA -0.187 51.866 52.037 0.027 0.000 0.680 127 A CB 0.691 19.614 19.000 -0.127 0.000 1.279 127 A HN 0.218 nan 8.150 nan 0.000 0.411 128 G N -0.081 108.657 108.800 -0.104 0.000 2.371 128 G HA2 0.600 4.572 3.960 0.020 0.000 0.326 128 G HA3 0.600 4.572 3.960 0.020 0.000 0.326 128 G C -0.770 174.101 174.900 -0.047 0.000 1.127 128 G CA -0.454 44.666 45.100 0.034 0.000 0.885 128 G HN 0.665 nan 8.290 nan 0.000 0.477 129 I N 1.257 121.848 120.570 0.034 0.000 2.418 129 I HA 0.431 4.613 4.170 0.020 0.000 0.287 129 I C 0.883 177.043 176.117 0.071 0.000 1.008 129 I CA -0.446 60.875 61.300 0.034 0.000 1.104 129 I CB 1.943 39.977 38.000 0.057 0.000 1.264 129 I HN 0.843 nan 8.210 nan 0.000 0.438 130 G N 6.283 115.095 108.800 0.020 0.000 2.338 130 G HA2 -0.227 3.745 3.960 0.020 0.000 0.296 130 G HA3 -0.227 3.745 3.960 0.020 0.000 0.296 130 G C -0.014 174.881 174.900 -0.008 0.000 1.040 130 G CA -0.277 44.834 45.100 0.018 0.000 1.004 130 G HN 0.517 nan 8.290 nan 0.000 0.509 131 L N -0.455 120.753 121.223 -0.026 0.000 2.467 131 L HA 0.505 4.857 4.340 0.020 0.000 0.270 131 L C 1.308 178.151 176.870 -0.044 0.000 1.205 131 L CA 0.048 54.861 54.840 -0.045 0.000 0.828 131 L CB 0.444 42.478 42.059 -0.041 0.000 1.101 131 L HN 0.460 nan 8.230 nan 0.000 0.479 137 L N 2.349 123.575 121.223 0.005 0.000 2.191 137 L HA 0.138 4.489 4.340 0.020 0.000 0.212 137 L C 1.535 178.406 176.870 0.002 0.000 1.103 137 L CA 2.487 57.330 54.840 0.004 0.000 0.769 137 L CB -0.995 41.068 42.059 0.007 0.000 0.908 137 L HN 0.704 nan 8.230 nan 0.000 0.438 138 G N -1.222 107.580 108.800 0.003 0.000 2.198 138 G HA2 -0.254 3.718 3.960 0.020 0.000 0.257 138 G HA3 -0.254 3.718 3.960 0.020 0.000 0.257 138 G C 0.584 175.487 174.900 0.004 0.000 1.042 138 G CA 0.254 45.354 45.100 0.001 0.000 0.791 138 G HN 0.719 nan 8.290 nan 0.000 0.502 139 A N 0.356 123.182 122.820 0.011 0.000 3.063 139 A HA 0.669 5.001 4.320 0.020 0.000 0.263 139 A C 0.950 178.551 177.584 0.028 0.000 1.736 139 A CA 0.776 52.823 52.037 0.017 0.000 1.408 139 A CB -0.063 18.949 19.000 0.019 0.000 1.108 139 A HN 0.761 nan 8.150 nan 0.000 0.621 140 S N 0.540 116.257 115.700 0.027 0.000 2.578 140 S HA 0.423 4.905 4.470 0.020 0.000 0.283 140 S C -0.690 173.947 174.600 0.061 0.000 1.195 140 S CA -0.476 57.751 58.200 0.045 0.000 1.050 140 S CB 1.017 64.237 63.200 0.033 0.000 1.012 140 S HN 0.554 nan 8.310 nan 0.000 0.511 141 D N 3.196 123.657 120.400 0.102 0.000 2.485 141 D HA 0.351 5.003 4.640 0.020 0.000 0.256 141 D C -2.592 173.847 176.300 0.233 0.000 1.141 141 D CA -1.520 52.565 54.000 0.142 0.000 0.942 141 D CB 0.917 41.803 40.800 0.143 0.000 1.003 141 D HN 0.165 nan 8.370 nan 0.000 0.507 142 P HA 0.240 nan 4.420 nan 0.000 0.279 142 P C -0.905 176.768 177.300 0.621 0.000 1.239 142 P CA -0.392 62.909 63.100 0.334 0.000 0.789 142 P CB 0.417 32.307 31.700 0.317 0.000 0.933 143 Y N -0.459 120.072 120.300 0.386 0.000 2.644 143 Y HA 0.787 5.349 4.550 0.020 0.000 0.338 143 Y C -1.485 174.362 175.900 -0.089 0.000 1.119 143 Y CA -1.620 56.600 58.100 0.199 0.000 1.060 143 Y CB 0.687 39.227 38.460 0.135 0.000 1.294 143 Y HN 0.028 nan 8.280 nan 0.000 0.472 144 V N 2.257 121.996 119.914 -0.291 0.000 2.448 144 V HA 0.543 4.675 4.120 0.020 0.000 0.295 144 V C -0.573 175.566 176.094 0.076 0.000 1.025 144 V CA -0.740 61.396 62.300 -0.272 0.000 0.859 144 V CB 1.254 32.770 31.823 -0.511 0.000 0.988 144 V HN 0.719 nan 8.190 nan 0.000 0.431 145 R N 3.925 124.530 120.500 0.175 0.000 2.202 145 R HA 0.561 4.913 4.340 0.020 0.000 0.334 145 R C -1.228 175.120 176.300 0.079 0.000 1.036 145 R CA -0.289 55.946 56.100 0.225 0.000 0.878 145 R CB 1.007 31.540 30.300 0.387 0.000 1.067 145 R HN 0.505 nan 8.270 nan 0.000 0.457 146 V N 4.971 124.903 119.914 0.031 0.000 2.347 146 V HA 0.398 4.530 4.120 0.020 0.000 0.280 146 V C -0.365 175.662 176.094 -0.112 0.000 1.021 146 V CA -0.512 61.718 62.300 -0.118 0.000 0.847 146 V CB 1.687 33.511 31.823 0.002 0.000 0.990 146 V HN 0.826 nan 8.190 nan 0.000 0.444 147 T N 6.417 120.828 114.554 -0.238 0.000 2.864 147 T HA 0.417 4.779 4.350 0.020 0.000 0.310 147 T C -0.459 174.110 174.700 -0.218 0.000 1.040 147 T CA -0.281 61.722 62.100 -0.163 0.000 0.977 147 T CB 1.033 69.849 68.868 -0.086 0.000 0.976 147 T HN 0.422 nan 8.240 nan 0.000 0.459 148 L N 6.282 127.263 121.223 -0.405 0.000 2.360 148 L HA 0.568 4.920 4.340 0.020 0.000 0.276 148 L C -0.822 175.922 176.870 -0.211 0.000 1.121 148 L CA -0.051 54.487 54.840 -0.503 0.000 0.845 148 L CB -0.407 41.127 42.059 -0.876 0.000 1.143 148 L HN 0.660 nan 8.230 nan 0.000 0.452 149 Y N 1.747 121.851 120.300 -0.327 0.000 2.625 149 Y HA 0.624 5.185 4.550 0.018 0.000 0.338 149 Y C -1.447 174.321 175.900 -0.220 0.000 1.123 149 Y CA -1.603 56.343 58.100 -0.256 0.000 1.046 149 Y CB 0.983 39.343 38.460 -0.167 0.000 1.299 149 Y HN 0.565 nan 8.280 nan 0.000 0.464 150 D N 2.624 122.971 120.400 -0.089 0.000 2.349 150 D HA 0.399 5.051 4.640 0.020 0.000 0.232 150 D C -2.145 174.233 176.300 0.129 0.000 1.071 150 D CA -2.646 51.336 54.000 -0.031 0.000 0.832 150 D CB 2.193 43.005 40.800 0.019 0.000 1.086 150 D HN 0.357 nan 8.370 nan 0.000 0.504 151 P HA -0.103 nan 4.420 nan 0.000 0.217 151 P C 1.334 178.702 177.300 0.113 0.000 1.148 151 P CA 1.382 64.607 63.100 0.208 0.000 0.828 151 P CB 0.172 31.947 31.700 0.124 0.000 0.783 152 M N -2.073 117.569 119.600 0.070 0.000 2.509 152 M HA 0.046 4.538 4.480 0.020 0.000 0.250 152 M C 1.364 177.685 176.300 0.034 0.000 1.132 152 M CA 1.198 56.523 55.300 0.042 0.000 1.080 152 M CB -0.081 32.535 32.600 0.027 0.000 1.408 152 M HN 0.024 nan 8.290 nan 0.000 0.484 153 S N -1.680 114.045 115.700 0.041 0.000 2.651 153 S HA 0.546 5.028 4.470 0.020 0.000 0.259 153 S C 0.744 175.356 174.600 0.019 0.000 1.073 153 S CA 0.121 58.335 58.200 0.023 0.000 1.090 153 S CB 0.939 64.149 63.200 0.018 0.000 1.042 153 S HN 0.515 nan 8.310 nan 0.000 0.581 154 G N 1.536 110.363 108.800 0.045 0.000 2.409 154 G HA2 0.009 3.981 3.960 0.020 0.000 0.421 154 G HA3 0.009 3.981 3.960 0.020 0.000 0.421 154 G C -0.843 174.080 174.900 0.039 0.000 1.259 154 G CA -0.653 44.467 45.100 0.033 0.000 1.011 154 G HN 0.503 nan 8.290 nan 0.000 0.497 155 I N 1.409 121.979 120.570 -0.000 0.000 2.710 155 I HA 0.114 4.296 4.170 0.020 0.000 0.286 155 I C 1.631 177.723 176.117 -0.041 0.000 1.181 155 I CA 0.158 61.452 61.300 -0.010 0.000 1.430 155 I CB 0.464 38.438 38.000 -0.043 0.000 1.367 155 I HN 0.471 nan 8.210 nan 0.000 0.577 156 L N 4.348 125.522 121.223 -0.083 0.000 2.349 156 L HA 0.206 4.558 4.340 0.020 0.000 0.200 156 L C 0.426 177.260 176.870 -0.060 0.000 1.064 156 L CA 0.742 55.520 54.840 -0.104 0.000 0.821 156 L CB 0.027 41.957 42.059 -0.214 0.000 1.027 156 L HN 0.562 nan 8.230 nan 0.000 0.476 157 T N -0.768 113.745 114.554 -0.070 0.000 3.032 157 T HA 0.352 4.714 4.350 0.020 0.000 0.312 157 T C -1.009 173.695 174.700 0.007 0.000 1.078 157 T CA -0.337 61.770 62.100 0.011 0.000 1.028 157 T CB 2.532 71.474 68.868 0.123 0.000 1.091 157 T HN -0.075 nan 8.240 nan 0.000 0.457 158 S N 2.129 117.855 115.700 0.043 0.000 2.532 158 S HA 0.819 5.301 4.470 0.020 0.000 0.299 158 S C -0.907 173.743 174.600 0.083 0.000 1.105 158 S CA -0.485 57.742 58.200 0.044 0.000 1.018 158 S CB 0.648 63.858 63.200 0.017 0.000 1.021 158 S HN 0.529 nan 8.310 nan 0.000 0.483 159 V N 4.378 124.358 119.914 0.110 0.000 2.789 159 V HA 0.569 4.701 4.120 0.020 0.000 0.311 159 V C -0.443 175.698 176.094 0.078 0.000 1.073 159 V CA -0.879 61.477 62.300 0.093 0.000 0.921 159 V CB 1.794 33.682 31.823 0.109 0.000 1.009 159 V HN 0.860 nan 8.190 nan 0.000 0.426 160 Q N 1.820 121.648 119.800 0.048 0.000 2.316 160 Q HA 0.561 4.913 4.340 0.020 0.000 0.264 160 Q C 0.137 176.145 176.000 0.014 0.000 0.987 160 Q CA -0.482 55.355 55.803 0.058 0.000 0.852 160 Q CB 1.947 30.676 28.738 -0.015 0.000 1.287 160 Q HN 1.033 nan 8.270 nan 0.000 0.448 161 T N 0.670 115.225 114.554 0.001 0.000 2.726 161 T HA 0.269 4.631 4.350 0.020 0.000 0.294 161 T C 0.199 174.912 174.700 0.022 0.000 1.013 161 T CA -0.633 61.439 62.100 -0.048 0.000 0.996 161 T CB 0.632 69.326 68.868 -0.289 0.000 1.016 161 T HN 0.510 nan 8.240 nan 0.000 0.529 162 K N 0.765 121.224 120.400 0.099 0.000 2.336 162 K HA 0.204 4.536 4.320 0.020 0.000 0.262 162 K C 0.239 177.017 176.600 0.298 0.000 0.992 162 K CA -0.143 56.237 56.287 0.155 0.000 0.927 162 K CB 0.155 32.760 32.500 0.174 0.000 0.956 162 K HN 0.602 nan 8.250 nan 0.000 0.495 163 T N 2.034 116.729 114.554 0.235 0.000 2.882 163 T HA 0.350 4.712 4.350 0.020 0.000 0.287 163 T C 0.320 175.188 174.700 0.280 0.000 0.992 163 T CA -0.466 61.836 62.100 0.336 0.000 1.076 163 T CB 0.469 69.465 68.868 0.213 0.000 0.961 163 T HN 0.294 nan 8.240 nan 0.000 0.490 164 I N 3.126 123.866 120.570 0.283 0.000 2.354 164 I HA 0.310 4.492 4.170 0.020 0.000 0.292 164 I C 0.436 176.596 176.117 0.071 0.000 0.989 164 I CA -0.857 60.498 61.300 0.091 0.000 1.188 164 I CB 1.426 39.365 38.000 -0.102 0.000 1.342 164 I HN 0.373 nan 8.210 nan 0.000 0.457 165 K N 5.802 126.228 120.400 0.044 0.000 2.322 165 K HA 0.138 4.470 4.320 0.020 0.000 0.283 165 K C 0.161 176.770 176.600 0.014 0.000 1.042 165 K CA -0.463 55.848 56.287 0.040 0.000 0.958 165 K CB 0.623 33.143 32.500 0.033 0.000 0.984 165 K HN 0.436 nan 8.250 nan 0.000 0.473 166 K N 1.436 121.849 120.400 0.021 0.000 3.419 166 K HA -0.219 4.113 4.320 0.020 0.000 0.272 166 K C -1.304 175.286 176.600 -0.016 0.000 0.973 166 K CA 0.494 56.785 56.287 0.006 0.000 0.749 166 K CB -0.919 31.584 32.500 0.005 0.000 1.403 166 K HN 0.601 nan 8.250 nan 0.000 0.456 167 S N 1.170 116.855 115.700 -0.025 0.000 2.536 167 S HA 0.563 5.045 4.470 0.020 0.000 0.271 167 S C 0.278 174.842 174.600 -0.061 0.000 1.134 167 S CA -1.004 57.160 58.200 -0.060 0.000 0.897 167 S CB 1.454 64.589 63.200 -0.109 0.000 1.094 167 S HN 0.322 nan 8.310 nan 0.000 0.473 168 L N 3.164 124.348 121.223 -0.066 0.000 2.693 168 L HA 0.443 4.795 4.340 0.020 0.000 0.235 168 L C 0.321 177.139 176.870 -0.086 0.000 1.127 168 L CA 0.033 54.837 54.840 -0.060 0.000 0.914 168 L CB 0.063 42.099 42.059 -0.039 0.000 1.193 168 L HN 0.598 nan 8.230 nan 0.000 0.502 169 N N 1.171 119.795 118.700 -0.126 0.000 2.703 169 N HA 0.223 4.975 4.740 0.020 0.000 0.283 169 N C -2.631 172.717 175.510 -0.271 0.000 1.851 169 N CA -0.789 52.163 53.050 -0.163 0.000 0.826 169 N CB 1.391 39.808 38.487 -0.117 0.000 1.239 169 N HN -0.011 nan 8.380 nan 0.000 0.495 170 P HA 0.130 nan 4.420 nan 0.000 0.276 170 P C -0.665 176.148 177.300 -0.812 0.000 1.230 170 P CA -0.036 62.651 63.100 -0.688 0.000 0.776 170 P CB 1.151 32.226 31.700 -1.042 0.000 0.888 171 K N 3.145 123.204 120.400 -0.570 0.000 2.414 171 K HA 0.203 4.535 4.320 0.020 0.000 0.251 171 K C 0.649 177.092 176.600 -0.261 0.000 1.037 171 K CA -0.465 55.605 56.287 -0.361 0.000 0.980 171 K CB 0.944 33.329 32.500 -0.192 0.000 1.280 171 K HN 0.512 nan 8.250 nan 0.000 0.451 172 W N 1.356 122.662 121.300 0.011 0.000 2.443 172 W HA -0.021 4.653 4.660 0.023 0.000 0.296 172 W C 0.280 176.812 176.519 0.022 0.000 1.202 172 W CA 0.006 57.368 57.345 0.030 0.000 1.312 172 W CB -0.293 29.199 29.460 0.054 0.000 1.120 172 W HN 0.651 nan 8.180 nan 0.000 0.536 173 N N 1.721 120.569 118.700 0.247 0.000 2.707 173 N HA -0.190 4.562 4.740 0.020 0.000 0.253 173 N C -0.583 175.015 175.510 0.147 0.000 0.998 173 N CA 1.229 54.368 53.050 0.148 0.000 0.751 173 N CB -1.257 37.277 38.487 0.078 0.000 0.920 173 N HN 0.401 nan 8.380 nan 0.000 0.539 174 E N 0.427 120.734 120.200 0.178 0.000 2.202 174 E HA 0.360 4.722 4.350 0.020 0.000 0.272 174 E C -0.109 176.542 176.600 0.086 0.000 0.951 174 E CA -0.526 55.946 56.400 0.120 0.000 0.813 174 E CB 1.919 31.688 29.700 0.115 0.000 1.151 174 E HN 0.213 nan 8.360 nan 0.000 0.398 175 E N 2.901 123.131 120.200 0.050 0.000 2.222 175 E HA 0.469 4.831 4.350 0.020 0.000 0.267 175 E C -1.321 175.261 176.600 -0.030 0.000 0.884 175 E CA -0.507 55.909 56.400 0.028 0.000 0.764 175 E CB 1.113 30.831 29.700 0.030 0.000 1.169 175 E HN 0.392 nan 8.360 nan 0.000 0.413 176 I N 4.331 124.856 120.570 -0.076 0.000 2.569 176 I HA 0.271 4.452 4.170 0.020 0.000 0.290 176 I C -1.268 174.648 176.117 -0.334 0.000 1.088 176 I CA -0.994 60.155 61.300 -0.252 0.000 1.047 176 I CB 1.569 39.356 38.000 -0.355 0.000 1.237 176 I HN 0.406 nan 8.210 nan 0.000 0.421 177 L N 6.221 127.226 121.223 -0.363 0.000 2.307 177 L HA 0.556 4.908 4.340 0.020 0.000 0.284 177 L C -0.934 175.718 176.870 -0.364 0.000 1.023 177 L CA 0.016 54.713 54.840 -0.238 0.000 0.810 177 L CB 0.924 42.936 42.059 -0.078 0.000 1.231 177 L HN 0.262 nan 8.230 nan 0.000 0.423 178 F N 1.594 121.585 119.950 0.068 0.000 2.540 178 F HA 0.546 5.083 4.527 0.017 0.000 0.317 178 F C 0.290 176.151 175.800 0.100 0.000 1.104 178 F CA -0.836 57.204 58.000 0.067 0.000 0.913 178 F CB 1.677 40.708 39.000 0.052 0.000 1.170 178 F HN 0.308 nan 8.300 nan 0.000 0.450 179 R N 3.026 123.701 120.500 0.292 0.000 2.234 179 R HA 0.691 5.043 4.340 0.020 0.000 0.324 179 R C -1.302 175.136 176.300 0.230 0.000 1.054 179 R CA -0.345 55.886 56.100 0.220 0.000 0.912 179 R CB 0.665 31.063 30.300 0.163 0.000 1.030 179 R HN 0.647 nan 8.270 nan 0.000 0.455 180 V N 1.947 121.991 119.914 0.216 0.000 3.130 180 V HA 0.503 4.635 4.120 0.020 0.000 0.310 180 V C -0.852 175.265 176.094 0.037 0.000 1.158 180 V CA -1.218 61.237 62.300 0.259 0.000 1.029 180 V CB 2.073 34.062 31.823 0.278 0.000 1.057 180 V HN 0.669 nan 8.190 nan 0.000 0.436 181 L N 3.125 124.180 121.223 -0.279 0.000 2.270 181 L HA 0.417 4.769 4.340 0.020 0.000 0.286 181 L C -1.654 175.032 176.870 -0.305 0.000 1.059 181 L CA -1.498 53.072 54.840 -0.450 0.000 0.839 181 L CB 1.642 43.244 42.059 -0.762 0.000 1.221 181 L HN 0.515 nan 8.230 nan 0.000 0.431 182 P HA -0.201 nan 4.420 nan 0.000 0.216 182 P C 1.096 178.368 177.300 -0.046 0.000 1.150 182 P CA 1.216 64.325 63.100 0.015 0.000 0.843 182 P CB 0.227 31.916 31.700 -0.018 0.000 0.787 183 Q N -1.873 117.807 119.800 -0.199 0.000 2.424 183 Q HA 0.034 4.386 4.340 0.020 0.000 0.204 183 Q C 2.014 177.920 176.000 -0.156 0.000 0.933 183 Q CA 0.647 56.314 55.803 -0.226 0.000 0.929 183 Q CB 0.274 28.827 28.738 -0.308 0.000 1.037 183 Q HN 0.319 nan 8.270 nan 0.000 0.511 184 R N -0.898 119.485 120.500 -0.196 0.000 2.243 184 R HA 0.115 4.467 4.340 0.020 0.000 0.193 184 R C 0.245 176.503 176.300 -0.070 0.000 0.933 184 R CA 0.091 56.100 56.100 -0.152 0.000 1.105 184 R CB 0.608 30.790 30.300 -0.197 0.000 1.169 184 R HN 0.259 nan 8.270 nan 0.000 0.599 185 H N 0.107 119.091 119.070 -0.143 0.000 2.546 185 H HA 0.343 4.910 4.556 0.018 0.000 0.365 185 H C -0.229 174.918 175.328 -0.301 0.000 1.220 185 H CA -0.461 55.444 56.048 -0.238 0.000 1.386 185 H CB 1.056 30.706 29.762 -0.187 0.000 1.510 185 H HN -0.054 nan 8.280 nan 0.000 0.591 186 R N 0.828 121.079 120.500 -0.414 0.000 2.799 186 R HA 0.501 4.853 4.340 0.020 0.000 0.270 186 R C -1.213 174.810 176.300 -0.463 0.000 1.010 186 R CA -0.873 54.947 56.100 -0.467 0.000 0.916 186 R CB 2.088 31.983 30.300 -0.674 0.000 1.228 186 R HN 0.457 nan 8.270 nan 0.000 0.469 187 I N 2.359 122.790 120.570 -0.230 0.000 2.436 187 I HA 0.278 4.460 4.170 0.020 0.000 0.289 187 I C -1.066 174.963 176.117 -0.145 0.000 1.010 187 I CA -1.013 60.127 61.300 -0.267 0.000 1.098 187 I CB 2.014 39.764 38.000 -0.417 0.000 1.266 187 I HN 0.262 nan 8.210 nan 0.000 0.434 188 L N 7.277 128.444 121.223 -0.093 0.000 2.282 188 L HA 0.569 4.921 4.340 0.020 0.000 0.288 188 L C -1.438 175.271 176.870 -0.268 0.000 1.033 188 L CA 0.253 55.066 54.840 -0.045 0.000 0.807 188 L CB 0.690 42.742 42.059 -0.013 0.000 1.209 188 L HN 0.246 nan 8.230 nan 0.000 0.423 189 F N 3.369 123.313 119.950 -0.010 0.000 2.444 189 F HA 0.527 5.067 4.527 0.022 0.000 0.342 189 F C 0.135 175.893 175.800 -0.069 0.000 1.121 189 F CA -0.459 57.513 58.000 -0.047 0.000 0.997 189 F CB 1.456 40.405 39.000 -0.086 0.000 1.130 189 F HN 0.451 nan 8.300 nan 0.000 0.454 190 E N 2.529 122.753 120.200 0.039 0.000 2.224 190 E HA 0.491 4.853 4.350 0.020 0.000 0.265 190 E C -1.301 175.053 176.600 -0.410 0.000 0.878 190 E CA -0.839 55.459 56.400 -0.171 0.000 0.759 190 E CB 2.703 32.340 29.700 -0.104 0.000 1.164 190 E HN 0.267 nan 8.360 nan 0.000 0.414 191 V N 4.252 123.812 119.914 -0.591 0.000 2.432 191 V HA 0.386 4.518 4.120 0.020 0.000 0.275 191 V C -0.524 175.091 176.094 -0.798 0.000 1.043 191 V CA -0.285 61.697 62.300 -0.530 0.000 0.925 191 V CB 0.015 31.655 31.823 -0.304 0.000 0.985 191 V HN 0.537 nan 8.190 nan 0.000 0.466 192 F N 1.758 121.399 119.950 -0.516 0.000 2.561 192 F HA 0.452 4.990 4.527 0.018 0.000 0.321 192 F C 0.154 175.749 175.800 -0.341 0.000 1.065 192 F CA -0.840 56.872 58.000 -0.481 0.000 0.934 192 F CB 1.782 40.383 39.000 -0.665 0.000 1.215 192 F HN 0.381 nan 8.300 nan 0.000 0.471 193 D N 1.912 122.376 120.400 0.107 0.000 2.347 193 D HA 0.048 4.700 4.640 0.020 0.000 0.235 193 D C 0.780 177.224 176.300 0.239 0.000 1.149 193 D CA 0.179 54.266 54.000 0.145 0.000 0.850 193 D CB 0.992 41.858 40.800 0.110 0.000 1.061 193 D HN 0.690 nan 8.370 nan 0.000 0.487 194 E N 2.940 123.344 120.200 0.341 0.000 2.333 194 E HA -0.157 4.205 4.350 0.020 0.000 0.198 194 E C 0.089 176.802 176.600 0.188 0.000 1.007 194 E CA 0.323 56.939 56.400 0.360 0.000 0.845 194 E CB 0.243 30.141 29.700 0.329 0.000 0.766 194 E HN 0.468 nan 8.360 nan 0.000 0.507 201 D N 0.312 120.862 120.400 0.250 0.000 2.382 201 D HA 0.223 4.875 4.640 0.020 0.000 0.245 201 D C -0.541 175.965 176.300 0.345 0.000 1.120 201 D CA 0.074 54.231 54.000 0.261 0.000 0.890 201 D CB 0.351 41.245 40.800 0.156 0.000 1.201 201 D HN 0.092 nan 8.370 nan 0.000 0.433 202 F N 3.070 123.095 119.950 0.126 0.000 2.420 202 F HA 0.242 4.780 4.527 0.019 0.000 0.352 202 F C 0.427 176.164 175.800 -0.104 0.000 1.108 202 F CA -0.309 57.661 58.000 -0.049 0.000 1.162 202 F CB 0.512 39.494 39.000 -0.031 0.000 1.118 202 F HN 0.323 nan 8.300 nan 0.000 0.510 203 L N 5.347 126.074 121.223 -0.826 0.000 2.906 203 L HA 0.452 4.804 4.340 0.020 0.000 0.255 203 L C 0.463 176.841 176.870 -0.820 0.000 1.166 203 L CA 0.234 54.711 54.840 -0.605 0.000 0.977 203 L CB -0.266 41.593 42.059 -0.335 0.000 1.313 203 L HN 0.930 nan 8.230 nan 0.000 0.549 204 G N 0.888 108.679 108.800 -1.682 0.000 2.406 204 G HA2 0.025 3.997 3.960 0.020 0.000 0.680 204 G HA3 0.025 3.997 3.960 0.020 0.000 0.680 204 G C -1.438 173.083 174.900 -0.632 0.000 1.338 204 G CA -0.704 43.780 45.100 -1.027 0.000 0.941 204 G HN 0.138 nan 8.290 nan 0.000 0.633 205 Q N -1.456 118.309 119.800 -0.057 0.000 2.456 205 Q HA 0.829 5.181 4.340 0.020 0.000 0.283 205 Q C -1.409 174.688 176.000 0.162 0.000 1.084 205 Q CA -1.239 54.633 55.803 0.116 0.000 0.801 205 Q CB 2.943 31.863 28.738 0.304 0.000 1.434 205 Q HN 1.041 nan 8.270 nan 0.000 0.419 206 V N 1.426 121.447 119.914 0.178 0.000 2.623 206 V HA 0.413 4.545 4.120 0.020 0.000 0.304 206 V C -1.341 174.886 176.094 0.221 0.000 1.054 206 V CA -0.586 61.822 62.300 0.180 0.000 0.882 206 V CB 1.803 33.625 31.823 -0.001 0.000 1.002 206 V HN 0.911 nan 8.190 nan 0.000 0.424 207 D N 3.871 124.371 120.400 0.167 0.000 2.549 207 D HA 0.558 5.209 4.640 0.020 0.000 0.251 207 D C -0.896 175.467 176.300 0.105 0.000 1.153 207 D CA -0.085 54.008 54.000 0.154 0.000 0.861 207 D CB 2.282 43.166 40.800 0.140 0.000 1.207 207 D HN 0.503 nan 8.370 nan 0.000 0.543 208 V N 1.668 121.635 119.914 0.089 0.000 2.864 208 V HA 0.755 4.887 4.120 0.020 0.000 0.314 208 V C -2.711 173.401 176.094 0.029 0.000 1.073 208 V CA -2.007 60.321 62.300 0.046 0.000 0.956 208 V CB 1.748 33.568 31.823 -0.006 0.000 1.023 208 V HN 0.350 nan 8.190 nan 0.000 0.435 209 P HA 0.409 nan 4.420 nan 0.000 0.277 209 P C -0.101 177.238 177.300 0.065 0.000 1.271 209 P CA -0.414 62.711 63.100 0.041 0.000 0.795 209 P CB 1.295 33.041 31.700 0.077 0.000 1.101 210 L N -0.458 120.827 121.223 0.103 0.000 2.965 210 L HA 0.358 4.709 4.340 0.020 0.000 0.254 210 L C -0.236 176.818 176.870 0.306 0.000 1.220 210 L CA -0.079 54.853 54.840 0.154 0.000 1.023 210 L CB -0.350 41.809 42.059 0.168 0.000 1.355 210 L HN 0.393 nan 8.230 nan 0.000 0.545 211 Y N 1.257 121.614 120.300 0.094 0.000 2.480 211 Y HA 0.497 5.058 4.550 0.019 0.000 0.329 211 Y C -2.691 173.248 175.900 0.065 0.000 1.127 211 Y CA -1.698 56.467 58.100 0.108 0.000 1.037 211 Y CB 1.786 40.292 38.460 0.078 0.000 1.320 211 Y HN -0.122 nan 8.280 nan 0.000 0.446 212 P HA 0.542 nan 4.420 nan 0.000 0.286 212 P C -1.565 175.625 177.300 -0.183 0.000 1.261 212 P CA -0.294 62.407 63.100 -0.666 0.000 0.821 212 P CB 2.248 33.506 31.700 -0.737 0.000 1.013 213 L N 2.842 124.049 121.223 -0.027 0.000 2.371 213 L HA 0.518 4.870 4.340 0.020 0.000 0.262 213 L C -2.230 174.603 176.870 -0.062 0.000 1.006 213 L CA -2.200 52.585 54.840 -0.091 0.000 0.818 213 L CB 2.452 44.350 42.059 -0.269 0.000 1.354 213 L HN 0.317 nan 8.230 nan 0.000 0.415 214 P HA 0.194 nan 4.420 nan 0.000 0.274 214 P C -0.830 176.360 177.300 -0.184 0.000 1.231 214 P CA -0.296 62.595 63.100 -0.347 0.000 0.790 214 P CB 0.901 32.002 31.700 -0.999 0.000 0.951 215 T N 1.327 115.854 114.554 -0.045 0.000 2.837 215 T HA 0.261 4.623 4.350 0.020 0.000 0.285 215 T C 0.428 175.220 174.700 0.153 0.000 0.984 215 T CA -0.489 61.673 62.100 0.102 0.000 1.049 215 T CB 0.830 69.778 68.868 0.134 0.000 0.947 215 T HN 0.481 nan 8.240 nan 0.000 0.472 224 Y N -0.687 119.615 120.300 0.003 0.000 2.334 224 Y HA 0.639 5.201 4.550 0.020 0.000 0.325 224 Y C 1.354 177.239 175.900 -0.025 0.000 1.308 224 Y CA 0.215 58.304 58.100 -0.017 0.000 1.389 224 Y CB 1.031 39.486 38.460 -0.007 0.000 1.328 224 Y HN 0.263 nan 8.280 nan 0.000 0.532 225 T N 1.171 115.782 114.554 0.095 0.000 2.930 225 T HA 0.528 4.890 4.350 0.020 0.000 0.290 225 T C -0.776 173.867 174.700 -0.096 0.000 1.052 225 T CA -0.848 61.209 62.100 -0.070 0.000 1.017 225 T CB 0.203 68.892 68.868 -0.298 0.000 1.137 225 T HN 0.363 nan 8.240 nan 0.000 0.511 226 F N 1.150 121.119 119.950 0.032 0.000 2.435 226 F HA 0.682 5.220 4.527 0.019 0.000 0.316 226 F C 0.214 175.994 175.800 -0.034 0.000 1.220 226 F CA -0.683 57.330 58.000 0.023 0.000 1.241 226 F CB 0.204 39.216 39.000 0.020 0.000 1.234 226 F HN 0.280 nan 8.300 nan 0.000 0.569 227 K N 0.337 120.852 120.400 0.191 0.000 2.371 227 K HA 0.260 4.592 4.320 0.020 0.000 0.251 227 K C -1.726 174.863 176.600 -0.019 0.000 0.934 227 K CA -0.951 55.278 56.287 -0.096 0.000 0.798 227 K CB 1.785 33.977 32.500 -0.513 0.000 1.204 227 K HN 0.522 nan 8.250 nan 0.000 0.427 228 D N 2.712 123.068 120.400 -0.073 0.000 2.456 228 D HA 0.179 4.831 4.640 0.020 0.000 0.219 228 D C -0.654 175.634 176.300 -0.020 0.000 1.126 228 D CA -0.070 53.928 54.000 -0.003 0.000 0.890 228 D CB 0.070 40.810 40.800 -0.100 0.000 1.025 228 D HN 0.181 nan 8.370 nan 0.000 0.511 229 F N 0.923 120.953 119.950 0.134 0.000 2.443 229 F HA 0.084 4.623 4.527 0.021 0.000 0.353 229 F C 1.074 176.939 175.800 0.107 0.000 1.101 229 F CA -0.662 57.402 58.000 0.106 0.000 1.226 229 F CB 0.685 39.694 39.000 0.015 0.000 1.140 229 F HN -0.013 nan 8.300 nan 0.000 0.557 230 V N 5.325 125.341 119.914 0.169 0.000 2.585 230 V HA -0.038 4.094 4.120 0.020 0.000 0.296 230 V C 0.361 176.243 176.094 -0.353 0.000 1.035 230 V CA -0.341 61.830 62.300 -0.216 0.000 1.084 230 V CB 0.446 32.102 31.823 -0.279 0.000 0.953 230 V HN 0.479 nan 8.190 nan 0.000 0.483 231 L N 6.057 127.040 121.223 -0.401 0.000 2.331 231 L HA 0.414 4.766 4.340 0.020 0.000 0.278 231 L C 0.239 176.864 176.870 -0.408 0.000 1.106 231 L CA -0.192 54.459 54.840 -0.314 0.000 0.824 231 L CB 0.340 42.256 42.059 -0.239 0.000 1.142 231 L HN 0.645 nan 8.230 nan 0.000 0.443 232 H N 3.084 122.150 119.070 -0.006 0.000 2.529 232 H HA 0.422 4.990 4.556 0.019 0.000 0.348 232 H C -2.256 173.146 175.328 0.125 0.000 1.152 232 H CA -1.917 54.155 56.048 0.040 0.000 1.202 232 H CB 1.811 31.608 29.762 0.058 0.000 1.562 232 H HN 0.350 nan 8.280 nan 0.000 0.515 233 P HA 0.122 nan 4.420 nan 0.000 0.274 233 P C 0.278 177.701 177.300 0.205 0.000 1.256 233 P CA -0.394 62.883 63.100 0.295 0.000 0.795 233 P CB 1.553 33.346 31.700 0.155 0.000 1.038 234 R N -0.669 119.846 120.500 0.025 0.000 2.446 234 R HA 0.319 4.671 4.340 0.020 0.000 0.254 234 R C 0.160 176.336 176.300 -0.207 0.000 0.918 234 R CA -0.228 55.750 56.100 -0.205 0.000 1.069 234 R CB 0.144 30.119 30.300 -0.542 0.000 1.194 234 R HN 0.521 nan 8.270 nan 0.000 0.534 235 S N -1.191 114.419 115.700 -0.151 0.000 2.565 235 S HA 0.234 4.716 4.470 0.020 0.000 0.269 235 S C -0.064 174.479 174.600 -0.095 0.000 1.153 235 S CA -0.908 57.185 58.200 -0.178 0.000 0.835 235 S CB 1.224 64.346 63.200 -0.131 0.000 1.122 235 S HN 0.241 nan 8.310 nan 0.000 0.462 236 H N 1.209 120.280 119.070 0.002 0.000 2.489 236 H HA -0.012 4.557 4.556 0.020 0.000 0.295 236 H C 1.739 177.079 175.328 0.020 0.000 1.082 236 H CA 1.725 57.781 56.048 0.013 0.000 1.295 236 H CB 0.045 29.811 29.762 0.007 0.000 1.380 236 H HN 0.698 nan 8.280 nan 0.000 0.548 237 K N 0.291 120.763 120.400 0.119 0.000 2.426 237 K HA 0.150 4.482 4.320 0.020 0.000 0.193 237 K C 0.337 176.988 176.600 0.084 0.000 1.028 237 K CA 0.079 56.418 56.287 0.086 0.000 1.047 237 K CB 0.659 33.197 32.500 0.064 0.000 0.821 237 K HN -0.093 nan 8.250 nan 0.000 0.513 238 S N 1.976 117.730 115.700 0.090 0.000 2.516 238 S HA 0.158 4.640 4.470 0.020 0.000 0.282 238 S C -0.150 174.517 174.600 0.110 0.000 1.286 238 S CA -0.364 57.920 58.200 0.139 0.000 1.066 238 S CB 0.438 63.753 63.200 0.191 0.000 0.884 238 S HN 0.176 nan 8.310 nan 0.000 0.491 239 R N 2.662 123.217 120.500 0.092 0.000 2.388 239 R HA 0.450 4.802 4.340 0.020 0.000 0.314 239 R C -0.711 175.601 176.300 0.019 0.000 0.959 239 R CA -0.573 55.558 56.100 0.052 0.000 0.851 239 R CB 0.944 31.266 30.300 0.037 0.000 1.168 239 R HN 0.546 nan 8.270 nan 0.000 0.472 240 V N 0.156 120.068 119.914 -0.004 0.000 2.914 240 V HA 0.849 4.981 4.120 0.020 0.000 0.314 240 V C -0.429 175.608 176.094 -0.095 0.000 1.084 240 V CA -0.893 61.362 62.300 -0.075 0.000 0.963 240 V CB 2.504 34.256 31.823 -0.118 0.000 1.025 240 V HN 0.724 nan 8.190 nan 0.000 0.432 241 K N 1.958 122.281 120.400 -0.129 0.000 2.499 241 K HA 0.935 5.267 4.320 0.020 0.000 0.277 241 K C 0.078 176.559 176.600 -0.197 0.000 1.025 241 K CA -0.249 55.944 56.287 -0.157 0.000 0.900 241 K CB 1.645 34.087 32.500 -0.097 0.000 1.494 241 K HN 2.358 nan 8.250 nan 0.000 0.442 242 G N -0.478 108.159 108.800 -0.272 0.000 2.698 242 G HA2 -0.118 3.854 3.960 0.020 0.000 0.225 242 G HA3 -0.118 3.854 3.960 0.020 0.000 0.225 242 G C -1.600 173.038 174.900 -0.436 0.000 1.345 242 G CA -0.299 44.673 45.100 -0.213 0.000 0.871 242 G HN 0.565 nan 8.290 nan 0.000 0.540 243 Y N -1.636 118.640 120.300 -0.039 0.000 2.576 243 Y HA 0.722 5.284 4.550 0.019 0.000 0.346 243 Y C 0.102 176.011 175.900 0.014 0.000 1.018 243 Y CA -0.990 57.100 58.100 -0.017 0.000 1.050 243 Y CB 2.056 40.508 38.460 -0.013 0.000 1.280 243 Y HN 0.715 nan 8.280 nan 0.000 0.474 244 L N 2.781 124.128 121.223 0.207 0.000 2.298 244 L HA 0.549 4.901 4.340 0.020 0.000 0.284 244 L C -0.412 176.576 176.870 0.197 0.000 1.013 244 L CA -0.708 54.230 54.840 0.164 0.000 0.824 244 L CB 0.997 43.088 42.059 0.053 0.000 1.221 244 L HN 0.682 nan 8.230 nan 0.000 0.418 245 R N 5.789 126.377 120.500 0.146 0.000 2.216 245 R HA 0.658 5.010 4.340 0.020 0.000 0.332 245 R C -1.633 174.742 176.300 0.124 0.000 1.056 245 R CA -0.271 55.894 56.100 0.109 0.000 0.901 245 R CB 0.335 30.590 30.300 -0.075 0.000 1.039 245 R HN 0.761 nan 8.270 nan 0.000 0.456 246 L N 3.724 125.078 121.223 0.219 0.000 2.388 246 L HA 0.538 4.890 4.340 0.020 0.000 0.264 246 L C -0.760 176.260 176.870 0.250 0.000 0.998 246 L CA -1.015 53.917 54.840 0.155 0.000 0.817 246 L CB 2.381 44.419 42.059 -0.035 0.000 1.338 246 L HN 0.571 nan 8.230 nan 0.000 0.414 247 K N 2.966 123.478 120.400 0.187 0.000 2.397 247 K HA 0.763 5.094 4.320 0.020 0.000 0.253 247 K C -1.611 175.066 176.600 0.128 0.000 0.932 247 K CA -0.551 55.846 56.287 0.182 0.000 0.795 247 K CB 1.827 34.441 32.500 0.191 0.000 1.159 247 K HN 0.610 nan 8.250 nan 0.000 0.424 248 M N 3.201 122.855 119.600 0.090 0.000 2.213 248 M HA 0.268 4.760 4.480 0.020 0.000 0.286 248 M C -1.090 175.161 176.300 -0.081 0.000 1.008 248 M CA -0.722 54.591 55.300 0.023 0.000 0.937 248 M CB 2.358 34.977 32.600 0.031 0.000 1.600 248 M HN 0.793 nan 8.290 nan 0.000 0.450 249 T N -1.316 113.169 114.554 -0.115 0.000 2.883 249 T HA 0.648 5.010 4.350 0.020 0.000 0.301 249 T C -1.258 173.327 174.700 -0.190 0.000 1.158 249 T CA -0.769 61.234 62.100 -0.161 0.000 1.007 249 T CB 1.353 70.206 68.868 -0.025 0.000 1.186 249 T HN 0.354 nan 8.240 nan 0.000 0.499 250 Y N 0.777 121.094 120.300 0.027 0.000 2.299 250 Y HA 0.560 5.120 4.550 0.016 0.000 0.326 250 Y C 0.462 176.396 175.900 0.056 0.000 1.164 250 Y CA -1.399 56.731 58.100 0.050 0.000 1.234 250 Y CB 0.553 39.039 38.460 0.043 0.000 1.219 250 Y HN 0.528 nan 8.280 nan 0.000 0.497 251 L N 5.602 126.977 121.223 0.254 0.000 2.467 251 L HA 0.200 4.552 4.340 0.020 0.000 0.270 251 L C -1.673 175.285 176.870 0.147 0.000 1.205 251 L CA -1.259 53.680 54.840 0.165 0.000 0.828 251 L CB -0.571 41.568 42.059 0.132 0.000 1.101 251 L HN 0.526 nan 8.230 nan 0.000 0.479 282 H N -0.680 118.367 119.070 -0.039 0.000 3.017 282 H HA 0.761 5.328 4.556 0.018 0.000 0.346 282 H C -1.238 174.047 175.328 -0.072 0.000 1.286 282 H CA -1.057 54.957 56.048 -0.056 0.000 1.120 282 H CB 0.287 30.006 29.762 -0.071 0.000 1.860 282 H HN 0.086 nan 8.280 nan 0.000 0.542 283 L N 3.323 124.604 121.223 0.097 0.000 2.410 283 L HA 0.319 4.671 4.340 0.020 0.000 0.273 283 L C -2.036 174.866 176.870 0.054 0.000 1.144 283 L CA -1.388 53.467 54.840 0.026 0.000 0.863 283 L CB 0.120 42.183 42.059 0.006 0.000 1.140 283 L HN 0.672 nan 8.230 nan 0.000 0.463 284 P HA 0.085 nan 4.420 nan 0.000 0.271 284 P C -0.749 176.538 177.300 -0.021 0.000 1.218 284 P CA -0.178 62.928 63.100 0.010 0.000 0.780 284 P CB 0.405 32.110 31.700 0.009 0.000 0.901 285 H N 1.690 120.809 119.070 0.081 0.000 2.690 285 H HA 0.205 4.772 4.556 0.018 0.000 0.365 285 H C -1.626 173.722 175.328 0.033 0.000 1.142 285 H CA -0.965 55.110 56.048 0.045 0.000 1.417 285 H CB -0.469 29.311 29.762 0.030 0.000 1.446 285 H HN 0.337 nan 8.280 nan 0.000 0.599 286 P HA 0.194 nan 4.420 nan 0.000 0.281 286 P C -2.059 175.285 177.300 0.074 0.000 1.252 286 P CA -1.077 62.079 63.100 0.094 0.000 0.778 286 P CB -0.115 31.628 31.700 0.071 0.000 0.895 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.123 63.100 0.038 0.000 0.800 287 P CB 0.000 31.719 31.700 0.031 0.000 0.726