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 1os9_1_D DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.277 176.300 -0.039 0.000 1.140 104 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 104 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 105 M N 0.377 119.949 119.600 -0.047 0.000 2.683 105 M HA 0.889 5.369 4.480 0.000 0.000 0.274 105 M C -0.271 175.987 176.300 -0.070 0.000 1.272 105 M CA -0.534 54.730 55.300 -0.059 0.000 0.833 105 M CB 1.838 34.400 32.600 -0.064 0.000 1.708 105 M HN 0.842 nan 8.290 nan 0.000 0.463 106 G N 0.603 109.354 108.800 -0.082 0.000 2.634 106 G HA2 0.556 4.516 3.960 0.000 0.000 0.255 106 G HA3 0.556 4.516 3.960 0.000 0.000 0.255 106 G C -2.767 172.064 174.900 -0.115 0.000 1.205 106 G CA -1.152 43.892 45.100 -0.094 0.000 0.884 106 G HN 0.541 nan 8.290 nan 0.000 0.549 107 P HA 0.276 nan 4.420 nan 0.000 0.263 107 P C -0.527 176.655 177.300 -0.197 0.000 1.195 107 P CA 0.012 63.009 63.100 -0.171 0.000 0.762 107 P CB 1.153 32.748 31.700 -0.174 0.000 0.799 108 V N 4.914 124.699 119.914 -0.214 0.000 3.048 108 V HA 0.447 4.567 4.120 0.000 0.000 0.303 108 V C -1.562 174.479 176.094 -0.088 0.000 1.214 108 V CA -0.924 61.288 62.300 -0.146 0.000 0.984 108 V CB 1.480 33.190 31.823 -0.189 0.000 1.054 108 V HN 0.457 nan 8.190 nan 0.000 0.430 109 W N 4.990 126.446 121.300 0.259 0.000 2.238 109 W HA 0.474 5.135 4.660 0.000 0.000 0.321 109 W C 0.999 177.641 176.519 0.205 0.000 1.293 109 W CA -0.677 56.795 57.345 0.212 0.000 1.204 109 W CB 0.651 30.236 29.460 0.209 0.000 1.167 109 W HN 0.412 nan 8.180 nan 0.000 0.553 110 R N 4.267 124.978 120.500 0.351 0.000 4.518 110 R HA 0.145 4.485 4.340 0.000 0.000 0.243 110 R C -0.253 176.144 176.300 0.162 0.000 1.720 110 R CA -0.083 56.138 56.100 0.203 0.000 1.526 110 R CB -0.988 29.381 30.300 0.115 0.000 1.425 110 R HN 0.572 nan 8.270 nan 0.000 0.787 111 K N -1.526 119.000 120.400 0.210 0.000 2.672 111 K HA 0.245 4.565 4.320 0.000 0.000 0.295 111 K C -0.560 176.090 176.600 0.084 0.000 1.042 111 K CA -0.851 55.470 56.287 0.057 0.000 0.869 111 K CB 0.860 33.399 32.500 0.065 0.000 1.541 111 K HN 0.077 nan 8.250 nan 0.000 0.396 112 H N -1.093 117.884 119.070 -0.154 0.000 2.481 112 H HA 0.176 4.732 4.556 0.000 0.000 0.291 112 H C -0.301 174.777 175.328 -0.416 0.000 1.009 112 H CA -0.035 55.811 56.048 -0.336 0.000 1.282 112 H CB 0.473 29.962 29.762 -0.453 0.000 1.457 112 H HN 0.283 nan 8.280 nan 0.000 0.525 113 Y N 1.653 121.901 120.300 -0.087 0.000 2.425 113 Y HA 0.304 4.854 4.550 0.000 0.000 0.347 113 Y C -0.286 175.471 175.900 -0.238 0.000 0.976 113 Y CA -0.284 57.712 58.100 -0.173 0.000 1.190 113 Y CB 0.308 38.704 38.460 -0.107 0.000 1.136 113 Y HN 0.031 nan 8.280 nan 0.000 0.517 114 I N 3.251 123.709 120.570 -0.187 0.000 2.509 114 I HA 0.385 4.555 4.170 0.000 0.000 0.293 114 I C -0.146 175.895 176.117 -0.126 0.000 1.020 114 I CA -0.799 60.343 61.300 -0.263 0.000 1.088 114 I CB 2.272 40.030 38.000 -0.402 0.000 1.267 114 I HN 0.531 nan 8.210 nan 0.000 0.430 115 T N 2.294 116.764 114.554 -0.141 0.000 2.925 115 T HA 0.688 5.038 4.350 0.000 0.000 0.285 115 T C -0.769 173.908 174.700 -0.039 0.000 1.021 115 T CA -0.577 61.456 62.100 -0.112 0.000 1.042 115 T CB 1.595 70.386 68.868 -0.128 0.000 1.037 115 T HN 0.511 nan 8.240 nan 0.000 0.481 116 Y N -0.561 119.634 120.300 -0.175 0.000 2.581 116 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 116 Y C -0.653 175.221 175.900 -0.044 0.000 1.036 116 Y CA -1.599 56.435 58.100 -0.110 0.000 1.042 116 Y CB 1.786 40.117 38.460 -0.215 0.000 1.289 116 Y HN 0.964 nan 8.280 nan 0.000 0.471 117 R N 2.920 123.521 120.500 0.168 0.000 2.574 117 R HA 0.596 4.936 4.340 0.000 0.000 0.288 117 R C -1.946 174.458 176.300 0.173 0.000 1.004 117 R CA -0.786 55.368 56.100 0.091 0.000 0.895 117 R CB 1.486 31.814 30.300 0.047 0.000 1.191 117 R HN 0.940 nan 8.270 nan 0.000 0.444 118 I N 4.622 125.272 120.570 0.133 0.000 2.347 118 I HA 0.007 4.177 4.170 0.000 0.000 0.294 118 I C 1.315 177.429 176.117 -0.005 0.000 1.090 118 I CA -0.125 61.176 61.300 0.002 0.000 1.314 118 I CB 0.971 38.842 38.000 -0.214 0.000 1.423 118 I HN 0.757 nan 8.210 nan 0.000 0.503 119 N N 5.557 124.280 118.700 0.039 0.000 2.104 119 N HA -0.169 4.571 4.740 0.000 0.000 0.190 119 N C 0.156 175.715 175.510 0.082 0.000 1.024 119 N CA 1.308 54.401 53.050 0.071 0.000 0.853 119 N CB 0.251 38.791 38.487 0.088 0.000 1.008 119 N HN 0.810 nan 8.380 nan 0.000 0.424 120 N N -2.406 116.325 118.700 0.052 0.000 2.859 120 N HA 0.056 4.796 4.740 0.000 0.000 0.250 120 N C -1.946 173.595 175.510 0.051 0.000 1.341 120 N CA -0.577 52.550 53.050 0.128 0.000 0.881 120 N CB 0.478 39.055 38.487 0.149 0.000 1.516 120 N HN -0.023 nan 8.380 nan 0.000 0.503 121 Y N -0.217 120.100 120.300 0.029 0.000 2.393 121 Y HA 0.369 4.919 4.550 0.000 0.000 0.341 121 Y C 0.910 176.580 175.900 -0.382 0.000 0.988 121 Y CA -0.606 57.395 58.100 -0.165 0.000 1.078 121 Y CB 2.128 40.517 38.460 -0.119 0.000 1.203 121 Y HN 0.599 nan 8.280 nan 0.000 0.453 122 T N 4.903 118.961 114.554 -0.828 0.000 2.901 122 T HA 0.109 4.459 4.350 0.000 0.000 0.301 122 T C -1.495 173.059 174.700 -0.244 0.000 1.012 122 T CA -1.553 60.178 62.100 -0.615 0.000 1.135 122 T CB 0.694 69.002 68.868 -0.932 0.000 0.936 122 T HN 0.496 nan 8.240 nan 0.000 0.539 123 P HA 0.052 nan 4.420 nan 0.000 0.237 123 P C 0.501 177.791 177.300 -0.017 0.000 1.178 123 P CA 0.442 63.523 63.100 -0.032 0.000 0.766 123 P CB 0.223 31.932 31.700 0.014 0.000 0.876 124 D N -0.509 119.865 120.400 -0.043 0.000 2.264 124 D HA -0.010 4.630 4.640 0.000 0.000 0.208 124 D C 1.121 177.328 176.300 -0.155 0.000 0.966 124 D CA 1.150 55.103 54.000 -0.078 0.000 0.864 124 D CB -0.092 40.542 40.800 -0.276 0.000 0.933 124 D HN 0.308 nan 8.370 nan 0.000 0.499 125 M N -0.345 119.173 119.600 -0.136 0.000 2.691 125 M HA 0.265 4.745 4.480 0.000 0.000 0.293 125 M C -0.493 175.767 176.300 -0.066 0.000 1.259 125 M CA -0.936 54.298 55.300 -0.109 0.000 0.827 125 M CB 2.007 34.534 32.600 -0.121 0.000 1.753 125 M HN -0.387 nan 8.290 nan 0.000 0.465 126 N N 1.218 119.892 118.700 -0.043 0.000 2.530 126 N HA 0.171 4.911 4.740 0.000 0.000 0.273 126 N C 0.555 176.039 175.510 -0.043 0.000 1.173 126 N CA -0.063 52.960 53.050 -0.044 0.000 0.967 126 N CB 1.191 39.659 38.487 -0.031 0.000 1.109 126 N HN 0.578 nan 8.380 nan 0.000 0.453 127 R N 1.472 121.908 120.500 -0.107 0.000 2.113 127 R HA -0.204 4.136 4.340 0.000 0.000 0.244 127 R C 0.786 177.064 176.300 -0.036 0.000 1.142 127 R CA 1.708 57.682 56.100 -0.210 0.000 0.953 127 R CB 0.022 30.039 30.300 -0.471 0.000 0.860 127 R HN 0.520 nan 8.270 nan 0.000 0.438 128 E N 0.560 120.741 120.200 -0.031 0.000 2.204 128 E HA -0.130 4.220 4.350 0.000 0.000 0.195 128 E C 1.433 178.086 176.600 0.089 0.000 0.990 128 E CA 1.281 57.702 56.400 0.035 0.000 0.821 128 E CB -0.167 29.533 29.700 0.000 0.000 0.750 128 E HN 0.305 nan 8.360 nan 0.000 0.477 129 D N -1.028 119.408 120.400 0.060 0.000 2.162 129 D HA -0.071 4.569 4.640 0.000 0.000 0.203 129 D C 1.923 178.308 176.300 0.142 0.000 0.967 129 D CA 0.575 54.629 54.000 0.090 0.000 0.840 129 D CB 0.018 40.839 40.800 0.034 0.000 0.972 129 D HN 0.059 nan 8.370 nan 0.000 0.482 130 V N 1.719 121.707 119.914 0.123 0.000 2.287 130 V HA -0.248 3.872 4.120 0.000 0.000 0.248 130 V C 1.945 178.150 176.094 0.185 0.000 1.053 130 V CA 1.782 64.160 62.300 0.129 0.000 1.027 130 V CB -0.399 31.537 31.823 0.189 0.000 0.646 130 V HN 0.072 nan 8.190 nan 0.000 0.447 131 D N -1.201 119.363 120.400 0.272 0.000 2.104 131 D HA -0.209 4.431 4.640 0.000 0.000 0.194 131 D C 1.945 178.391 176.300 0.244 0.000 0.994 131 D CA 1.646 55.812 54.000 0.277 0.000 0.830 131 D CB -0.381 40.578 40.800 0.265 0.000 0.959 131 D HN 0.552 nan 8.370 nan 0.000 0.452 132 Y N 1.545 121.907 120.300 0.103 0.000 2.128 132 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 132 Y C 2.281 178.225 175.900 0.073 0.000 1.154 132 Y CA 1.892 60.037 58.100 0.075 0.000 1.149 132 Y CB -0.547 37.935 38.460 0.036 0.000 0.976 132 Y HN -0.038 nan 8.280 nan 0.000 0.505 133 A N 0.170 123.073 122.820 0.139 0.000 1.908 133 A HA -0.176 4.144 4.320 0.000 0.000 0.218 133 A C 2.165 179.765 177.584 0.026 0.000 1.181 133 A CA 1.964 54.048 52.037 0.079 0.000 0.627 133 A CB -0.894 18.181 19.000 0.124 0.000 0.818 133 A HN 0.491 nan 8.150 nan 0.000 0.445 134 I N -0.645 119.912 120.570 -0.022 0.000 2.286 134 I HA -0.134 4.036 4.170 0.000 0.000 0.245 134 I C 2.498 178.594 176.117 -0.036 0.000 1.104 134 I CA 1.531 62.762 61.300 -0.114 0.000 1.397 134 I CB -1.246 36.702 38.000 -0.087 0.000 1.072 134 I HN 0.443 nan 8.210 nan 0.000 0.417 135 R N 1.347 121.889 120.500 0.070 0.000 2.083 135 R HA -0.177 4.163 4.340 0.000 0.000 0.237 135 R C 2.280 178.607 176.300 0.045 0.000 1.137 135 R CA 1.577 57.760 56.100 0.139 0.000 0.951 135 R CB -0.019 30.366 30.300 0.142 0.000 0.851 135 R HN 0.212 nan 8.270 nan 0.000 0.434 136 K N -0.433 119.901 120.400 -0.110 0.000 2.155 136 K HA -0.031 4.289 4.320 0.000 0.000 0.203 136 K C 1.985 178.665 176.600 0.132 0.000 1.052 136 K CA 0.961 57.192 56.287 -0.092 0.000 0.948 136 K CB 0.035 32.282 32.500 -0.421 0.000 0.728 136 K HN 0.255 nan 8.250 nan 0.000 0.448 137 A N 0.728 123.595 122.820 0.078 0.000 1.902 137 A HA -0.129 4.191 4.320 0.000 0.000 0.217 137 A C 1.895 179.306 177.584 -0.289 0.000 1.181 137 A CA 1.163 53.053 52.037 -0.246 0.000 0.623 137 A CB -0.683 18.042 19.000 -0.458 0.000 0.818 137 A HN 0.200 nan 8.150 nan 0.000 0.443 138 F N -0.214 119.611 119.950 -0.210 0.000 2.171 138 F HA -0.203 4.324 4.527 0.000 0.000 0.300 138 F C 2.661 178.435 175.800 -0.044 0.000 1.090 138 F CA 1.762 59.555 58.000 -0.346 0.000 1.293 138 F CB -0.198 38.432 39.000 -0.616 0.000 1.013 138 F HN 0.325 nan 8.300 nan 0.000 0.486 139 Q N 0.348 120.263 119.800 0.193 0.000 2.170 139 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 139 Q C 2.172 178.248 176.000 0.127 0.000 0.976 139 Q CA 1.327 57.245 55.803 0.192 0.000 0.858 139 Q CB -0.092 28.716 28.738 0.116 0.000 0.907 139 Q HN 0.294 nan 8.270 nan 0.000 0.433 140 V N -0.233 119.687 119.914 0.010 0.000 2.332 140 V HA -0.270 3.850 4.120 0.000 0.000 0.248 140 V C 1.505 177.508 176.094 -0.152 0.000 1.055 140 V CA 2.019 64.243 62.300 -0.127 0.000 1.038 140 V CB -0.583 31.023 31.823 -0.363 0.000 0.651 140 V HN 0.520 nan 8.190 nan 0.000 0.450 141 W N -0.686 120.681 121.300 0.112 0.000 2.443 141 W HA -0.054 4.606 4.660 0.000 0.000 0.296 141 W C 2.847 179.505 176.519 0.231 0.000 1.202 141 W CA 0.863 58.307 57.345 0.164 0.000 1.312 141 W CB -0.483 29.069 29.460 0.153 0.000 1.120 141 W HN 0.003 nan 8.180 nan 0.000 0.536 142 S N 0.649 116.668 115.700 0.531 0.000 2.383 142 S HA -0.199 4.271 4.470 0.000 0.000 0.229 142 S C 1.495 176.204 174.600 0.182 0.000 1.030 142 S CA 1.402 59.806 58.200 0.340 0.000 1.002 142 S CB -0.485 62.931 63.200 0.360 0.000 0.829 142 S HN 0.248 nan 8.310 nan 0.000 0.467 143 N N 1.100 119.896 118.700 0.159 0.000 2.443 143 N HA -0.074 4.666 4.740 0.000 0.000 0.184 143 N C 1.198 176.756 175.510 0.080 0.000 1.037 143 N CA 1.209 54.315 53.050 0.092 0.000 0.896 143 N CB -0.065 38.461 38.487 0.064 0.000 0.959 143 N HN 0.518 nan 8.380 nan 0.000 0.442 144 V N -4.057 115.927 119.914 0.117 0.000 3.346 144 V HA 0.377 4.497 4.120 0.000 0.000 0.309 144 V C 0.359 176.529 176.094 0.127 0.000 1.457 144 V CA -0.025 62.341 62.300 0.110 0.000 1.069 144 V CB -0.024 31.867 31.823 0.114 0.000 0.944 144 V HN 0.142 nan 8.190 nan 0.000 0.449 145 T N -3.359 111.260 114.554 0.108 0.000 2.812 145 T HA 0.585 4.935 4.350 0.000 0.000 0.294 145 T C -2.701 171.959 174.700 -0.067 0.000 1.159 145 T CA -1.005 61.133 62.100 0.064 0.000 1.008 145 T CB 1.631 70.557 68.868 0.097 0.000 1.289 145 T HN -0.031 nan 8.240 nan 0.000 0.514 146 P HA 0.225 nan 4.420 nan 0.000 0.245 146 P C 0.196 177.175 177.300 -0.535 0.000 1.212 146 P CA -0.096 62.735 63.100 -0.449 0.000 0.774 146 P CB -0.172 31.033 31.700 -0.825 0.000 0.999 147 L N 0.217 121.207 121.223 -0.388 0.000 2.461 147 L HA 0.176 4.516 4.340 0.000 0.000 0.272 147 L C 0.832 177.382 176.870 -0.534 0.000 1.197 147 L CA 0.391 54.913 54.840 -0.531 0.000 0.836 147 L CB 0.000 41.677 42.059 -0.637 0.000 1.105 147 L HN -0.161 nan 8.230 nan 0.000 0.477 148 K N 2.849 122.858 120.400 -0.651 0.000 2.507 148 K HA 0.526 4.846 4.320 0.000 0.000 0.251 148 K C -1.538 174.797 176.600 -0.443 0.000 0.943 148 K CA -0.496 55.566 56.287 -0.374 0.000 0.794 148 K CB 2.045 34.473 32.500 -0.119 0.000 1.188 148 K HN 0.158 nan 8.250 nan 0.000 0.428 149 F N 1.079 121.036 119.950 0.012 0.000 2.469 149 F HA 0.405 4.932 4.527 0.000 0.000 0.332 149 F C 0.370 176.147 175.800 -0.039 0.000 1.103 149 F CA -0.574 57.386 58.000 -0.066 0.000 0.979 149 F CB 2.099 41.000 39.000 -0.164 0.000 1.137 149 F HN 0.364 nan 8.300 nan 0.000 0.463 150 S N 1.800 117.526 115.700 0.042 0.000 2.538 150 S HA 0.508 4.978 4.470 0.000 0.000 0.288 150 S C -1.022 173.321 174.600 -0.427 0.000 1.108 150 S CA -1.175 56.958 58.200 -0.112 0.000 0.971 150 S CB 1.918 65.057 63.200 -0.101 0.000 1.041 150 S HN 0.636 nan 8.310 nan 0.000 0.483 151 K N 2.945 122.988 120.400 -0.595 0.000 2.258 151 K HA 0.538 4.858 4.320 0.000 0.000 0.284 151 K C -0.304 176.035 176.600 -0.435 0.000 1.051 151 K CA -0.743 54.977 56.287 -0.944 0.000 0.923 151 K CB 0.310 32.375 32.500 -0.725 0.000 1.046 151 K HN 0.820 nan 8.250 nan 0.000 0.474 152 I N 0.961 121.317 120.570 -0.356 0.000 2.797 152 I HA 0.404 4.574 4.170 0.000 0.000 0.307 152 I C -0.270 175.782 176.117 -0.108 0.000 1.033 152 I CA -0.985 60.208 61.300 -0.177 0.000 1.071 152 I CB 2.052 39.973 38.000 -0.131 0.000 1.255 152 I HN 0.521 nan 8.210 nan 0.000 0.445 153 N N 1.280 119.948 118.700 -0.053 0.000 2.197 153 N HA 0.162 4.902 4.740 0.000 0.000 0.201 153 N C -0.004 175.511 175.510 0.009 0.000 1.148 153 N CA 0.283 53.331 53.050 -0.005 0.000 0.883 153 N CB 1.086 39.578 38.487 0.008 0.000 1.012 153 N HN 0.786 nan 8.380 nan 0.000 0.507 154 T N -1.364 113.187 114.554 -0.005 0.000 2.762 154 T HA 0.575 4.925 4.350 0.000 0.000 0.301 154 T C -0.783 173.914 174.700 -0.005 0.000 1.299 154 T CA 0.217 62.320 62.100 0.004 0.000 1.005 154 T CB 1.348 70.220 68.868 0.007 0.000 1.377 154 T HN 0.342 nan 8.240 nan 0.000 0.504 155 G N 1.565 110.367 108.800 0.003 0.000 2.795 155 G HA2 -0.092 3.868 3.960 0.000 0.000 0.664 155 G HA3 -0.092 3.868 3.960 0.000 0.000 0.664 155 G C -0.331 174.573 174.900 0.006 0.000 1.381 155 G CA -0.145 44.954 45.100 -0.001 0.000 0.853 155 G HN 0.870 nan 8.290 nan 0.000 0.545 156 M N 1.449 121.053 119.600 0.007 0.000 2.156 156 M HA 0.541 5.021 4.480 0.000 0.000 0.345 156 M C 0.835 177.141 176.300 0.010 0.000 1.398 156 M CA -0.011 55.300 55.300 0.019 0.000 1.148 156 M CB 0.104 32.720 32.600 0.027 0.000 1.663 156 M HN 1.322 nan 8.290 nan 0.000 0.464 157 A N 4.146 126.978 122.820 0.019 0.000 2.286 157 A HA 0.281 4.601 4.320 0.000 0.000 0.286 157 A C 0.577 178.174 177.584 0.022 0.000 1.097 157 A CA -0.636 51.404 52.037 0.004 0.000 0.821 157 A CB 0.467 19.478 19.000 0.019 0.000 1.076 157 A HN 0.875 nan 8.150 nan 0.000 0.490 158 D N 0.234 120.611 120.400 -0.039 0.000 2.097 158 D HA -0.060 4.580 4.640 0.000 0.000 0.195 158 D C 0.250 176.597 176.300 0.078 0.000 0.989 158 D CA 1.697 55.654 54.000 -0.073 0.000 0.827 158 D CB -0.061 40.447 40.800 -0.486 0.000 0.966 158 D HN 0.507 nan 8.370 nan 0.000 0.456 159 I N 1.588 122.209 120.570 0.085 0.000 2.359 159 I HA 0.132 4.302 4.170 0.000 0.000 0.284 159 I C -0.561 175.692 176.117 0.226 0.000 1.018 159 I CA -0.786 60.644 61.300 0.217 0.000 1.173 159 I CB 1.781 39.950 38.000 0.281 0.000 1.326 159 I HN -0.158 nan 8.210 nan 0.000 0.462 160 L N 8.367 129.719 121.223 0.214 0.000 2.305 160 L HA 0.426 4.766 4.340 0.000 0.000 0.281 160 L C -0.391 176.622 176.870 0.239 0.000 1.085 160 L CA -0.067 54.897 54.840 0.206 0.000 0.813 160 L CB 1.340 43.511 42.059 0.187 0.000 1.157 160 L HN 0.266 nan 8.230 nan 0.000 0.436 161 V N 6.216 126.249 119.914 0.199 0.000 2.370 161 V HA 0.508 4.628 4.120 0.000 0.000 0.279 161 V C -0.311 175.831 176.094 0.081 0.000 1.029 161 V CA -0.521 61.871 62.300 0.153 0.000 0.870 161 V CB 1.588 33.452 31.823 0.069 0.000 0.984 161 V HN 0.536 nan 8.190 nan 0.000 0.451 162 V N 5.578 125.548 119.914 0.093 0.000 2.656 162 V HA 0.550 4.670 4.120 0.000 0.000 0.307 162 V C -0.877 175.132 176.094 -0.141 0.000 1.051 162 V CA -0.640 61.671 62.300 0.020 0.000 0.893 162 V CB 2.033 33.839 31.823 -0.029 0.000 0.999 162 V HN 0.666 nan 8.190 nan 0.000 0.426 163 F N 3.019 122.973 119.950 0.005 0.000 2.426 163 F HA 0.838 5.365 4.527 0.000 0.000 0.348 163 F C 0.436 176.242 175.800 0.010 0.000 1.124 163 F CA -0.229 57.767 58.000 -0.007 0.000 1.008 163 F CB 1.882 40.837 39.000 -0.075 0.000 1.139 163 F HN 0.630 nan 8.300 nan 0.000 0.452 164 A N 3.965 126.879 122.820 0.157 0.000 2.606 164 A HA 0.884 5.204 4.320 0.000 0.000 0.293 164 A C -1.169 176.538 177.584 0.205 0.000 1.082 164 A CA -1.117 50.999 52.037 0.132 0.000 0.685 164 A CB 1.813 20.814 19.000 0.001 0.000 1.284 164 A HN 0.816 nan 8.150 nan 0.000 0.408 165 R N 0.756 121.396 120.500 0.234 0.000 2.778 165 R HA 0.828 5.168 4.340 0.000 0.000 0.277 165 R C 0.644 177.146 176.300 0.335 0.000 0.977 165 R CA -0.093 56.167 56.100 0.267 0.000 0.950 165 R CB 1.110 31.515 30.300 0.174 0.000 1.165 165 R HN 2.417 nan 8.270 nan 0.000 0.474 166 G N 1.020 110.046 108.800 0.376 0.000 2.566 166 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 166 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 166 G C -0.249 174.853 174.900 0.336 0.000 1.225 166 G CA -0.052 45.230 45.100 0.302 0.000 0.966 166 G HN 1.063 nan 8.290 nan 0.000 0.560 167 A N 1.079 124.017 122.820 0.197 0.000 2.366 167 A HA 0.621 4.941 4.320 0.000 0.000 0.272 167 A C 0.715 178.383 177.584 0.140 0.000 1.135 167 A CA 0.884 52.980 52.037 0.098 0.000 0.804 167 A CB -0.024 18.994 19.000 0.029 0.000 1.064 167 A HN 1.853 nan 8.150 nan 0.000 0.499 168 H N 1.684 120.777 119.070 0.039 0.000 2.777 168 H HA 0.377 4.933 4.556 0.000 0.000 0.244 168 H C 0.675 176.010 175.328 0.012 0.000 1.185 168 H CA 0.241 56.306 56.048 0.029 0.000 0.945 168 H CB -0.303 29.476 29.762 0.028 0.000 1.994 168 H HN 1.517 nan 8.280 nan 0.000 0.638 169 G N 1.609 110.313 108.800 -0.160 0.000 2.144 169 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 169 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 169 G C -0.323 174.513 174.900 -0.107 0.000 0.988 169 G CA 0.307 45.356 45.100 -0.085 0.000 0.659 169 G HN 0.747 nan 8.290 nan 0.000 0.522 170 D N -1.108 119.169 120.400 -0.206 0.000 2.712 170 D HA 0.580 5.220 4.640 0.000 0.000 0.252 170 D C 0.112 176.316 176.300 -0.159 0.000 1.123 170 D CA -0.582 53.366 54.000 -0.087 0.000 1.109 170 D CB 0.192 41.080 40.800 0.147 0.000 1.313 170 D HN -0.174 nan 8.370 nan 0.000 0.629 171 D N -1.519 118.778 120.400 -0.171 0.000 2.358 171 D HA 0.081 4.721 4.640 0.000 0.000 0.224 171 D C -0.366 175.571 176.300 -0.604 0.000 1.123 171 D CA 0.179 53.950 54.000 -0.382 0.000 0.833 171 D CB -0.070 40.464 40.800 -0.444 0.000 0.946 171 D HN 0.312 nan 8.370 nan 0.000 0.505 172 H N 0.283 119.268 119.070 -0.141 0.000 2.448 172 H HA 0.432 4.988 4.556 0.000 0.000 0.237 172 H C -0.048 175.215 175.328 -0.108 0.000 1.391 172 H CA -0.713 55.258 56.048 -0.128 0.000 1.477 172 H CB 0.450 30.043 29.762 -0.283 0.000 1.520 172 H HN -0.042 nan 8.280 nan 0.000 0.502 173 A N 2.300 125.101 122.820 -0.031 0.000 2.565 173 A HA 0.119 4.439 4.320 0.000 0.000 0.237 173 A C -0.007 177.656 177.584 0.131 0.000 1.053 173 A CA 0.132 52.187 52.037 0.030 0.000 0.755 173 A CB -0.197 18.833 19.000 0.049 0.000 0.980 173 A HN 0.335 nan 8.150 nan 0.000 0.506 174 F N 0.900 121.043 119.950 0.323 0.000 2.480 174 F HA 0.221 4.748 4.527 0.000 0.000 0.319 174 F C 1.400 177.279 175.800 0.132 0.000 1.230 174 F CA 0.486 58.604 58.000 0.196 0.000 1.285 174 F CB 0.606 39.683 39.000 0.127 0.000 1.208 174 F HN 0.694 nan 8.300 nan 0.000 0.579 175 D N -0.948 119.663 120.400 0.352 0.000 2.571 175 D HA 0.368 5.008 4.640 0.000 0.000 0.239 175 D C 0.604 176.976 176.300 0.121 0.000 1.267 175 D CA 0.300 54.416 54.000 0.193 0.000 0.823 175 D CB 0.002 40.902 40.800 0.166 0.000 1.056 175 D HN 0.775 nan 8.370 nan 0.000 0.494 176 G N 0.879 109.749 108.800 0.115 0.000 2.725 176 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 176 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 176 G C -0.568 174.336 174.900 0.007 0.000 1.357 176 G CA -0.536 44.598 45.100 0.057 0.000 0.866 176 G HN 0.485 nan 8.290 nan 0.000 0.548 177 K N 0.679 121.068 120.400 -0.018 0.000 2.401 177 K HA 0.493 4.814 4.320 0.000 0.000 0.278 177 K C 1.250 177.812 176.600 -0.064 0.000 1.018 177 K CA 1.387 57.637 56.287 -0.062 0.000 0.981 177 K CB 0.021 32.482 32.500 -0.064 0.000 0.933 177 K HN 2.529 nan 8.250 nan 0.000 0.477 178 G N 2.351 111.087 108.800 -0.106 0.000 2.632 178 G HA2 -0.004 3.956 3.960 0.000 0.000 0.224 178 G HA3 -0.004 3.956 3.960 0.000 0.000 0.224 178 G C 0.527 175.394 174.900 -0.056 0.000 1.341 178 G CA -0.385 44.660 45.100 -0.092 0.000 0.880 178 G HN 1.382 nan 8.290 nan 0.000 0.566 179 G N -0.672 108.109 108.800 -0.031 0.000 2.634 179 G HA2 -0.099 3.861 3.960 0.000 0.000 0.309 179 G HA3 -0.099 3.861 3.960 0.000 0.000 0.309 179 G C 0.687 175.586 174.900 -0.002 0.000 1.265 179 G CA 0.914 46.014 45.100 -0.001 0.000 0.998 179 G HN 1.830 nan 8.290 nan 0.000 0.551 180 I N 2.180 122.778 120.570 0.047 0.000 2.662 180 I HA 0.088 4.258 4.170 0.000 0.000 0.285 180 I C 1.760 177.873 176.117 -0.006 0.000 1.161 180 I CA 0.086 61.432 61.300 0.078 0.000 1.415 180 I CB 0.544 38.675 38.000 0.218 0.000 1.385 180 I HN 0.414 nan 8.210 nan 0.000 0.552 181 L N 6.489 127.686 121.223 -0.043 0.000 2.249 181 L HA 0.362 4.702 4.340 0.000 0.000 0.207 181 L C 0.910 177.724 176.870 -0.094 0.000 1.090 181 L CA 0.259 55.050 54.840 -0.082 0.000 0.802 181 L CB -0.269 41.768 42.059 -0.038 0.000 0.947 181 L HN 0.790 nan 8.230 nan 0.000 0.453 182 A N -0.970 121.794 122.820 -0.094 0.000 2.586 182 A HA 0.599 4.919 4.320 0.000 0.000 0.291 182 A C -1.455 176.102 177.584 -0.045 0.000 1.062 182 A CA -0.615 51.273 52.037 -0.249 0.000 0.666 182 A CB 0.947 19.627 19.000 -0.534 0.000 1.281 182 A HN 0.330 nan 8.150 nan 0.000 0.421 183 H N -1.043 118.026 119.070 -0.003 0.000 3.017 183 H HA 0.879 5.435 4.556 0.000 0.000 0.346 183 H C -0.760 174.362 175.328 -0.344 0.000 1.286 183 H CA -0.689 55.253 56.048 -0.177 0.000 1.120 183 H CB 1.729 31.338 29.762 -0.254 0.000 1.860 183 H HN 1.676 nan 8.280 nan 0.000 0.542 184 A N 1.563 124.226 122.820 -0.262 0.000 2.572 184 A HA 0.584 4.904 4.320 0.000 0.000 0.295 184 A C -1.886 175.434 177.584 -0.440 0.000 1.072 184 A CA -0.756 51.135 52.037 -0.243 0.000 0.691 184 A CB 1.526 20.490 19.000 -0.061 0.000 1.291 184 A HN 0.434 nan 8.150 nan 0.000 0.404 185 F N 0.981 120.815 119.950 -0.193 0.000 2.397 185 F HA 0.563 5.090 4.527 0.000 0.000 0.331 185 F C 1.368 177.100 175.800 -0.113 0.000 1.090 185 F CA 0.374 58.265 58.000 -0.181 0.000 1.065 185 F CB 1.658 40.563 39.000 -0.158 0.000 1.184 185 F HN 0.759 nan 8.300 nan 0.000 0.499 186 G N 1.623 110.431 108.800 0.013 0.000 2.651 186 G HA2 0.405 4.365 3.960 0.000 0.000 0.260 186 G HA3 0.405 4.365 3.960 0.000 0.000 0.260 186 G C -2.773 172.018 174.900 -0.181 0.000 1.216 186 G CA -1.424 43.634 45.100 -0.070 0.000 0.913 186 G HN 0.308 nan 8.290 nan 0.000 0.535 187 P HA 0.384 nan 4.420 nan 0.000 0.267 187 P C 0.477 177.319 177.300 -0.763 0.000 1.200 187 P CA 0.908 63.334 63.100 -1.123 0.000 0.772 187 P CB 1.078 31.926 31.700 -1.421 0.000 0.855 188 G N 0.426 108.738 108.800 -0.813 0.000 2.352 188 G HA2 0.341 4.301 3.960 0.000 0.000 0.302 188 G HA3 0.341 4.301 3.960 0.000 0.000 0.302 188 G C -0.772 174.081 174.900 -0.079 0.000 1.370 188 G CA -0.333 44.578 45.100 -0.315 0.000 0.918 188 G HN 0.557 nan 8.290 nan 0.000 0.610 189 S N -0.500 115.199 115.700 -0.003 0.000 2.624 189 S HA 0.764 5.234 4.470 0.000 0.000 0.263 189 S C 1.557 176.180 174.600 0.038 0.000 1.287 189 S CA 0.937 59.180 58.200 0.071 0.000 0.990 189 S CB 1.093 64.320 63.200 0.044 0.000 0.950 189 S HN 2.864 nan 8.310 nan 0.000 0.561 190 G N 1.337 110.168 108.800 0.052 0.000 2.574 190 G HA2 -0.348 3.612 3.960 0.000 0.000 0.301 190 G HA3 -0.348 3.612 3.960 0.000 0.000 0.301 190 G C 0.612 175.510 174.900 -0.003 0.000 1.166 190 G CA 0.527 45.635 45.100 0.012 0.000 0.971 190 G HN 1.362 nan 8.290 nan 0.000 0.542 191 I N 3.946 124.451 120.570 -0.109 0.000 2.830 191 I HA 0.318 4.488 4.170 0.000 0.000 0.263 191 I C 2.055 178.051 176.117 -0.202 0.000 1.230 191 I CA 1.503 62.660 61.300 -0.238 0.000 1.480 191 I CB -0.811 36.857 38.000 -0.555 0.000 1.095 191 I HN 0.964 nan 8.210 nan 0.000 0.455 192 G N 0.051 108.797 108.800 -0.088 0.000 2.321 192 G HA2 0.311 4.271 3.960 0.000 0.000 0.237 192 G HA3 0.311 4.271 3.960 0.000 0.000 0.237 192 G C 1.125 176.146 174.900 0.201 0.000 1.282 192 G CA 0.137 45.240 45.100 0.005 0.000 0.886 192 G HN 0.899 nan 8.290 nan 0.000 0.528 193 G N 2.105 111.061 108.800 0.259 0.000 2.304 193 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 193 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 193 G C 0.335 175.432 174.900 0.329 0.000 1.014 193 G CA 0.562 45.955 45.100 0.489 0.000 0.619 193 G HN 0.839 nan 8.290 nan 0.000 0.525 194 D N 1.183 121.733 120.400 0.249 0.000 2.399 194 D HA 0.587 5.227 4.640 0.000 0.000 0.241 194 D C 0.480 176.843 176.300 0.104 0.000 1.133 194 D CA 1.118 55.235 54.000 0.195 0.000 0.890 194 D CB 1.305 42.202 40.800 0.161 0.000 1.201 194 D HN 0.915 nan 8.370 nan 0.000 0.432 195 A N 2.462 125.349 122.820 0.113 0.000 2.332 195 A HA 0.471 4.791 4.320 0.000 0.000 0.300 195 A C -1.043 176.583 177.584 0.071 0.000 1.153 195 A CA -0.625 51.404 52.037 -0.012 0.000 0.764 195 A CB 0.562 19.590 19.000 0.047 0.000 1.174 195 A HN 0.676 nan 8.150 nan 0.000 0.467 196 H N 0.963 119.942 119.070 -0.152 0.000 2.489 196 H HA 0.544 5.100 4.556 0.000 0.000 0.343 196 H C -1.564 173.524 175.328 -0.399 0.000 1.086 196 H CA -0.502 55.489 56.048 -0.094 0.000 1.198 196 H CB 1.909 31.757 29.762 0.143 0.000 1.490 196 H HN 0.597 nan 8.280 nan 0.000 0.504 197 F N 1.360 121.148 119.950 -0.269 0.000 2.467 197 F HA 0.086 4.613 4.527 0.000 0.000 0.336 197 F C 0.281 175.808 175.800 -0.454 0.000 1.123 197 F CA -0.956 56.723 58.000 -0.534 0.000 0.964 197 F CB 1.331 39.604 39.000 -1.212 0.000 1.136 197 F HN 0.519 nan 8.300 nan 0.000 0.447 198 D N 2.803 122.831 120.400 -0.620 0.000 2.358 198 D HA -0.023 4.617 4.640 0.000 0.000 0.258 198 D C 1.048 177.418 176.300 0.117 0.000 1.223 198 D CA 0.312 53.806 54.000 -0.843 0.000 0.886 198 D CB 1.097 41.218 40.800 -1.131 0.000 1.120 198 D HN 0.584 nan 8.370 nan 0.000 0.482 199 E N 2.604 122.913 120.200 0.182 0.000 2.338 199 E HA -0.141 4.209 4.350 0.000 0.000 0.197 199 E C 0.770 177.478 176.600 0.180 0.000 1.007 199 E CA 0.903 57.499 56.400 0.327 0.000 0.849 199 E CB 0.129 29.973 29.700 0.241 0.000 0.774 199 E HN 0.439 nan 8.360 nan 0.000 0.506 200 D N 0.665 121.109 120.400 0.073 0.000 2.310 200 D HA -0.085 4.555 4.640 0.000 0.000 0.212 200 D C 0.001 176.254 176.300 -0.078 0.000 0.965 200 D CA 0.563 54.572 54.000 0.014 0.000 0.879 200 D CB -0.019 40.789 40.800 0.013 0.000 0.921 200 D HN 0.247 nan 8.370 nan 0.000 0.510 201 E N 0.079 120.160 120.200 -0.198 0.000 2.390 201 E HA 0.068 4.418 4.350 0.000 0.000 0.261 201 E C -0.249 176.038 176.600 -0.521 0.000 1.076 201 E CA -0.452 55.648 56.400 -0.499 0.000 0.905 201 E CB 0.563 29.656 29.700 -1.011 0.000 0.984 201 E HN -0.019 nan 8.360 nan 0.000 0.427 202 F N 2.117 121.699 119.950 -0.613 0.000 2.334 202 F HA 0.265 4.792 4.527 0.000 0.000 0.367 202 F C -0.905 174.610 175.800 -0.475 0.000 1.115 202 F CA -1.173 56.580 58.000 -0.413 0.000 1.116 202 F CB 0.292 39.152 39.000 -0.233 0.000 1.230 202 F HN 0.320 nan 8.300 nan 0.000 0.484 203 W N 5.390 126.372 121.300 -0.530 0.000 2.287 203 W HA 0.494 5.154 4.660 0.000 0.000 0.313 203 W C 0.176 176.311 176.519 -0.640 0.000 1.267 203 W CA -0.246 56.845 57.345 -0.423 0.000 1.201 203 W CB 1.325 30.638 29.460 -0.244 0.000 1.196 203 W HN 0.612 nan 8.180 nan 0.000 0.536 204 T N -2.532 111.879 114.554 -0.238 0.000 2.812 204 T HA 0.331 4.681 4.350 0.000 0.000 0.294 204 T C 0.720 175.318 174.700 -0.169 0.000 1.159 204 T CA -0.309 61.578 62.100 -0.355 0.000 1.008 204 T CB 1.371 69.791 68.868 -0.746 0.000 1.289 204 T HN 0.400 nan 8.240 nan 0.000 0.514 205 T N -1.881 112.569 114.554 -0.173 0.000 3.113 205 T HA 0.142 4.492 4.350 0.000 0.000 0.256 205 T C 0.966 175.725 174.700 0.097 0.000 1.131 205 T CA 0.891 63.005 62.100 0.023 0.000 1.074 205 T CB -0.772 68.146 68.868 0.083 0.000 0.944 205 T HN 0.946 nan 8.240 nan 0.000 0.516 206 H N 0.093 119.224 119.070 0.100 0.000 4.229 206 H HA 0.501 5.057 4.556 0.000 0.000 0.422 206 H C 1.023 176.259 175.328 -0.153 0.000 1.416 206 H CA 0.028 56.119 56.048 0.073 0.000 0.985 206 H CB 0.335 30.113 29.762 0.027 0.000 1.019 206 H HN 0.151 nan 8.280 nan 0.000 0.780 207 S N -0.247 115.434 115.700 -0.030 0.000 2.517 207 S HA 0.232 4.702 4.470 0.000 0.000 0.214 207 S C 1.246 175.784 174.600 -0.102 0.000 0.991 207 S CA 0.008 57.857 58.200 -0.584 0.000 0.906 207 S CB -0.248 62.491 63.200 -0.769 0.000 0.789 207 S HN 0.800 nan 8.310 nan 0.000 0.513 208 G N 0.915 109.885 108.800 0.284 0.000 2.544 208 G HA2 0.462 4.422 3.960 0.000 0.000 0.242 208 G HA3 0.462 4.422 3.960 0.000 0.000 0.242 208 G C 0.860 175.783 174.900 0.039 0.000 1.247 208 G CA -0.012 45.208 45.100 0.200 0.000 0.840 208 G HN 1.004 nan 8.290 nan 0.000 0.578 209 G N 0.224 109.071 108.800 0.078 0.000 2.582 209 G HA2 -0.121 3.839 3.960 0.000 0.000 0.288 209 G HA3 -0.121 3.839 3.960 0.000 0.000 0.288 209 G C 0.190 174.994 174.900 -0.161 0.000 1.247 209 G CA 0.566 45.675 45.100 0.015 0.000 0.972 209 G HN 1.374 nan 8.290 nan 0.000 0.557 210 T N 0.767 115.130 114.554 -0.317 0.000 2.792 210 T HA 0.497 4.847 4.350 0.000 0.000 0.280 210 T C 0.163 174.854 174.700 -0.015 0.000 0.990 210 T CA -0.155 61.712 62.100 -0.388 0.000 0.960 210 T CB 1.440 69.817 68.868 -0.817 0.000 0.939 210 T HN 0.774 nan 8.240 nan 0.000 0.439 211 N N 2.544 121.423 118.700 0.298 0.000 2.431 211 N HA 0.098 4.838 4.740 0.000 0.000 0.265 211 N C 1.085 176.880 175.510 0.475 0.000 1.184 211 N CA -0.394 52.894 53.050 0.396 0.000 0.943 211 N CB 0.528 39.369 38.487 0.589 0.000 1.080 211 N HN 0.473 nan 8.380 nan 0.000 0.477 212 L N 5.810 127.274 121.223 0.402 0.000 2.017 212 L HA 0.008 4.348 4.340 0.000 0.000 0.208 212 L C 1.633 178.595 176.870 0.154 0.000 1.073 212 L CA 1.688 56.691 54.840 0.273 0.000 0.745 212 L CB -1.025 41.078 42.059 0.072 0.000 0.894 212 L HN 0.766 nan 8.230 nan 0.000 0.432 213 F N -0.127 119.840 119.950 0.029 0.000 2.043 213 F HA -0.313 4.214 4.527 0.000 0.000 0.297 213 F C 2.139 177.881 175.800 -0.096 0.000 1.121 213 F CA 2.286 60.242 58.000 -0.073 0.000 1.199 213 F CB -0.435 38.512 39.000 -0.088 0.000 0.968 213 F HN 0.065 nan 8.300 nan 0.000 0.478 214 L N -0.182 120.941 121.223 -0.167 0.000 2.043 214 L HA -0.283 4.057 4.340 0.000 0.000 0.212 214 L C 2.395 179.201 176.870 -0.106 0.000 1.075 214 L CA 2.023 56.670 54.840 -0.322 0.000 0.752 214 L CB -1.238 40.819 42.059 -0.003 0.000 0.891 214 L HN 0.272 nan 8.230 nan 0.000 0.432 215 T N -0.317 114.350 114.554 0.188 0.000 2.777 215 T HA -0.135 4.215 4.350 0.000 0.000 0.266 215 T C 1.985 176.822 174.700 0.229 0.000 1.040 215 T CA 1.235 63.516 62.100 0.302 0.000 1.141 215 T CB -0.203 68.986 68.868 0.534 0.000 0.868 215 T HN 0.458 nan 8.240 nan 0.000 0.444 216 A N 1.030 123.925 122.820 0.125 0.000 1.933 216 A HA -0.029 4.291 4.320 0.000 0.000 0.218 216 A C 2.559 180.058 177.584 -0.141 0.000 1.175 216 A CA 1.181 53.246 52.037 0.047 0.000 0.628 216 A CB -0.958 17.929 19.000 -0.187 0.000 0.814 216 A HN 0.358 nan 8.150 nan 0.000 0.444 217 V N -0.436 119.277 119.914 -0.334 0.000 2.332 217 V HA -0.315 3.805 4.120 0.000 0.000 0.248 217 V C 2.449 178.643 176.094 0.167 0.000 1.055 217 V CA 2.547 64.709 62.300 -0.230 0.000 1.038 217 V CB -1.036 30.374 31.823 -0.689 0.000 0.651 217 V HN 0.884 nan 8.190 nan 0.000 0.450 218 H N -0.021 119.053 119.070 0.006 0.000 2.363 218 H HA -0.091 4.465 4.556 0.000 0.000 0.301 218 H C 2.326 177.642 175.328 -0.020 0.000 1.074 218 H CA 1.583 57.668 56.048 0.063 0.000 1.354 218 H CB 0.202 30.015 29.762 0.085 0.000 1.397 218 H HN 0.293 nan 8.280 nan 0.000 0.516 219 E N 0.558 120.857 120.200 0.165 0.000 2.106 219 E HA -0.118 4.232 4.350 0.000 0.000 0.192 219 E C 2.435 178.997 176.600 -0.063 0.000 0.984 219 E CA 0.888 57.330 56.400 0.071 0.000 0.806 219 E CB -0.111 29.534 29.700 -0.091 0.000 0.750 219 E HN 0.621 nan 8.360 nan 0.000 0.458 220 I N 0.869 121.362 120.570 -0.128 0.000 2.361 220 I HA -0.177 3.993 4.170 0.000 0.000 0.251 220 I C 2.419 178.283 176.117 -0.421 0.000 1.133 220 I CA 1.063 62.203 61.300 -0.266 0.000 1.413 220 I CB -0.537 37.172 38.000 -0.485 0.000 1.073 220 I HN 0.110 nan 8.210 nan 0.000 0.424 221 G N 0.562 109.063 108.800 -0.498 0.000 2.529 221 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 221 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 221 G C 1.498 176.089 174.900 -0.514 0.000 1.177 221 G CA 1.038 45.678 45.100 -0.766 0.000 0.773 221 G HN 0.354 nan 8.290 nan 0.000 0.573 222 H N 0.786 119.679 119.070 -0.295 0.000 2.289 222 H HA -0.060 4.496 4.556 0.000 0.000 0.296 222 H C 3.085 178.331 175.328 -0.137 0.000 1.091 222 H CA 1.560 57.470 56.048 -0.229 0.000 1.274 222 H CB -0.768 28.860 29.762 -0.223 0.000 1.364 222 H HN 0.300 nan 8.280 nan 0.000 0.490 223 S N 0.507 116.236 115.700 0.049 0.000 2.420 223 S HA -0.103 4.367 4.470 0.000 0.000 0.237 223 S C 2.242 177.025 174.600 0.305 0.000 1.023 223 S CA 0.829 59.134 58.200 0.176 0.000 0.991 223 S CB -0.191 63.133 63.200 0.207 0.000 0.792 223 S HN 0.289 nan 8.310 nan 0.000 0.488 224 L N -0.346 120.964 121.223 0.145 0.000 2.567 224 L HA 0.270 4.610 4.340 0.000 0.000 0.225 224 L C 1.664 178.643 176.870 0.181 0.000 1.119 224 L CA 0.490 55.496 54.840 0.277 0.000 0.871 224 L CB 0.001 42.084 42.059 0.040 0.000 1.036 224 L HN 0.505 nan 8.230 nan 0.000 0.459 225 G N -0.040 108.762 108.800 0.003 0.000 2.205 225 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 225 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 225 G C 0.000 174.853 174.900 -0.079 0.000 1.004 225 G CA -0.626 44.442 45.100 -0.053 0.000 0.670 225 G HN 0.092 nan 8.290 nan 0.000 0.496 226 L N 0.956 122.105 121.223 -0.123 0.000 2.379 226 L HA 0.703 5.043 4.340 0.000 0.000 0.269 226 L C 1.344 178.150 176.870 -0.106 0.000 1.084 226 L CA -0.210 54.546 54.840 -0.140 0.000 0.802 226 L CB 1.285 43.211 42.059 -0.221 0.000 1.175 226 L HN 0.193 nan 8.230 nan 0.000 0.448 227 G N -0.680 108.071 108.800 -0.083 0.000 2.642 227 G HA2 0.353 4.313 3.960 0.000 0.000 0.291 227 G HA3 0.353 4.313 3.960 0.000 0.000 0.291 227 G C -0.712 174.141 174.900 -0.079 0.000 1.345 227 G CA -0.605 44.449 45.100 -0.078 0.000 1.043 227 G HN 0.636 nan 8.290 nan 0.000 0.528 228 H N -1.007 118.118 119.070 0.092 0.000 2.790 228 H HA 0.343 4.899 4.556 0.000 0.000 0.358 228 H C 0.433 175.797 175.328 0.061 0.000 1.103 228 H CA 0.406 56.495 56.048 0.069 0.000 1.426 228 H CB 1.051 30.854 29.762 0.069 0.000 1.424 228 H HN 0.360 nan 8.280 nan 0.000 0.599 229 S N 0.279 116.135 115.700 0.260 0.000 2.608 229 S HA 0.131 4.601 4.470 0.000 0.000 0.291 229 S C 0.781 175.547 174.600 0.275 0.000 1.146 229 S CA -0.624 57.710 58.200 0.224 0.000 1.043 229 S CB 0.779 64.116 63.200 0.228 0.000 1.037 229 S HN 0.720 nan 8.310 nan 0.000 0.520 230 S N 1.798 117.641 115.700 0.238 0.000 2.605 230 S HA 0.132 4.602 4.470 0.000 0.000 0.217 230 S C 0.053 174.853 174.600 0.333 0.000 0.958 230 S CA -0.406 57.980 58.200 0.309 0.000 0.919 230 S CB -0.210 63.101 63.200 0.186 0.000 0.780 230 S HN 0.718 nan 8.310 nan 0.000 0.507 231 D N 2.871 123.417 120.400 0.243 0.000 2.316 231 D HA 0.286 4.926 4.640 0.000 0.000 0.245 231 D C -2.012 174.206 176.300 -0.136 0.000 1.171 231 D CA -2.329 51.704 54.000 0.055 0.000 0.856 231 D CB 1.672 42.498 40.800 0.042 0.000 1.090 231 D HN -0.006 nan 8.370 nan 0.000 0.476 232 P HA -0.004 nan 4.420 nan 0.000 0.230 232 P C 0.657 177.655 177.300 -0.504 0.000 1.158 232 P CA 0.782 63.174 63.100 -1.179 0.000 0.769 232 P CB 0.316 31.434 31.700 -0.972 0.000 0.807 233 K N -0.662 119.581 120.400 -0.261 0.000 2.365 233 K HA 0.202 4.522 4.320 0.000 0.000 0.197 233 K C 0.941 177.486 176.600 -0.091 0.000 1.042 233 K CA -0.042 56.148 56.287 -0.161 0.000 0.987 233 K CB 0.028 32.449 32.500 -0.132 0.000 0.779 233 K HN 0.064 nan 8.250 nan 0.000 0.484 234 A N 1.090 123.899 122.820 -0.018 0.000 2.354 234 A HA 0.091 4.411 4.320 0.000 0.000 0.269 234 A C 1.133 178.819 177.584 0.170 0.000 1.109 234 A CA -0.278 51.803 52.037 0.074 0.000 0.800 234 A CB 0.995 20.075 19.000 0.134 0.000 1.045 234 A HN 0.040 nan 8.150 nan 0.000 0.489 235 V N 3.129 123.157 119.914 0.189 0.000 2.759 235 V HA -0.125 3.995 4.120 0.000 0.000 0.256 235 V C 1.522 177.860 176.094 0.407 0.000 1.080 235 V CA 1.694 64.181 62.300 0.312 0.000 1.101 235 V CB -0.486 31.569 31.823 0.386 0.000 0.698 235 V HN 0.786 nan 8.190 nan 0.000 0.477 236 M N -0.330 119.452 119.600 0.304 0.000 2.722 236 M HA 0.132 4.612 4.480 0.000 0.000 0.238 236 M C 0.497 177.038 176.300 0.401 0.000 1.098 236 M CA -0.273 55.160 55.300 0.221 0.000 1.062 236 M CB -1.509 31.140 32.600 0.082 0.000 1.573 236 M HN 0.367 nan 8.290 nan 0.000 0.531 237 F N 3.590 123.678 119.950 0.229 0.000 2.484 237 F HA 0.211 4.738 4.527 0.000 0.000 0.360 237 F C -1.364 174.491 175.800 0.092 0.000 1.101 237 F CA -2.079 55.995 58.000 0.123 0.000 1.251 237 F CB 0.718 39.760 39.000 0.070 0.000 1.132 237 F HN -0.013 nan 8.300 nan 0.000 0.570 238 P HA -0.025 nan 4.420 nan 0.000 0.230 238 P C -0.401 176.677 177.300 -0.370 0.000 1.158 238 P CA 0.779 63.485 63.100 -0.657 0.000 0.769 238 P CB -0.274 30.844 31.700 -0.971 0.000 0.807 239 T N -2.996 111.428 114.554 -0.217 0.000 2.856 239 T HA 0.367 4.717 4.350 0.000 0.000 0.283 239 T C -0.879 173.920 174.700 0.164 0.000 1.008 239 T CA -0.922 61.182 62.100 0.007 0.000 0.997 239 T CB 1.322 70.223 68.868 0.054 0.000 0.992 239 T HN -0.100 nan 8.240 nan 0.000 0.454 240 Y N 2.378 122.687 120.300 0.015 0.000 2.377 240 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 240 Y C 0.333 176.294 175.900 0.102 0.000 1.108 240 Y CA -0.165 57.966 58.100 0.052 0.000 1.308 240 Y CB 0.631 39.108 38.460 0.027 0.000 1.216 240 Y HN 0.763 nan 8.280 nan 0.000 0.518 241 K N 7.330 127.560 120.400 -0.283 0.000 2.541 241 K HA 0.151 4.471 4.320 0.000 0.000 0.250 241 K C -1.933 174.422 176.600 -0.409 0.000 0.950 241 K CA -0.771 55.391 56.287 -0.208 0.000 0.805 241 K CB 0.844 33.318 32.500 -0.042 0.000 1.166 241 K HN 0.752 nan 8.250 nan 0.000 0.430 242 Y N 4.082 124.144 120.300 -0.396 0.000 2.717 242 Y HA 0.157 4.707 4.550 0.000 0.000 0.330 242 Y C -0.483 175.372 175.900 -0.075 0.000 1.217 242 Y CA 0.499 58.463 58.100 -0.227 0.000 1.506 242 Y CB 0.471 38.949 38.460 0.030 0.000 1.268 242 Y HN 0.311 nan 8.280 nan 0.000 0.561 243 V N 2.854 122.264 119.914 -0.840 0.000 2.925 243 V HA 0.369 4.489 4.120 0.000 0.000 0.311 243 V C -0.646 174.928 176.094 -0.868 0.000 1.104 243 V CA -1.381 60.554 62.300 -0.608 0.000 0.954 243 V CB 1.767 33.476 31.823 -0.191 0.000 1.022 243 V HN 0.751 nan 8.190 nan 0.000 0.427 244 D N 1.829 121.956 120.400 -0.455 0.000 2.531 244 D HA -0.019 4.621 4.640 0.000 0.000 0.239 244 D C 1.061 177.320 176.300 -0.068 0.000 1.144 244 D CA 0.798 54.684 54.000 -0.191 0.000 0.869 244 D CB 0.883 41.668 40.800 -0.025 0.000 1.160 244 D HN 0.749 nan 8.370 nan 0.000 0.484 245 I N 3.573 124.136 120.570 -0.011 0.000 2.248 245 I HA -0.348 3.822 4.170 0.000 0.000 0.248 245 I C 1.286 177.377 176.117 -0.043 0.000 1.107 245 I CA 1.573 62.838 61.300 -0.058 0.000 1.373 245 I CB -0.103 37.782 38.000 -0.192 0.000 1.055 245 I HN 0.496 nan 8.210 nan 0.000 0.418 246 N N -0.871 117.822 118.700 -0.012 0.000 2.396 246 N HA -0.144 4.596 4.740 0.000 0.000 0.180 246 N C 1.564 177.089 175.510 0.026 0.000 1.028 246 N CA 1.375 54.425 53.050 0.000 0.000 0.893 246 N CB 0.069 38.560 38.487 0.007 0.000 0.967 246 N HN 0.312 nan 8.380 nan 0.000 0.440 247 T N -0.869 113.706 114.554 0.035 0.000 3.014 247 T HA 0.103 4.453 4.350 0.000 0.000 0.250 247 T C 0.136 174.857 174.700 0.034 0.000 1.060 247 T CA -0.442 61.668 62.100 0.016 0.000 1.040 247 T CB -0.287 68.574 68.868 -0.011 0.000 0.971 247 T HN 0.131 nan 8.240 nan 0.000 0.497 248 F N 3.555 123.479 119.950 -0.044 0.000 2.629 248 F HA 0.329 4.856 4.527 0.000 0.000 0.377 248 F C 0.380 176.161 175.800 -0.032 0.000 1.101 248 F CA 0.140 58.126 58.000 -0.024 0.000 1.301 248 F CB 0.395 39.449 39.000 0.089 0.000 1.062 248 F HN -0.005 nan 8.300 nan 0.000 0.583 249 R N 5.951 125.868 120.500 -0.972 0.000 2.698 249 R HA 0.452 4.792 4.340 0.000 0.000 0.275 249 R C -1.228 174.364 176.300 -1.180 0.000 1.001 249 R CA -1.255 54.360 56.100 -0.809 0.000 0.896 249 R CB 1.772 31.848 30.300 -0.372 0.000 1.218 249 R HN 0.630 nan 8.270 nan 0.000 0.462 250 L N 1.658 122.470 121.223 -0.686 0.000 2.461 250 L HA 0.118 4.458 4.340 0.000 0.000 0.272 250 L C 1.004 177.697 176.870 -0.295 0.000 1.197 250 L CA 0.092 54.674 54.840 -0.429 0.000 0.836 250 L CB 0.696 42.595 42.059 -0.267 0.000 1.105 250 L HN 0.737 nan 8.230 nan 0.000 0.477 251 S N 1.539 117.124 115.700 -0.192 0.000 2.632 251 S HA 0.353 4.823 4.470 0.000 0.000 0.267 251 S C 1.127 175.694 174.600 -0.055 0.000 1.276 251 S CA -0.236 57.893 58.200 -0.118 0.000 0.998 251 S CB 1.577 64.729 63.200 -0.080 0.000 0.953 251 S HN 0.703 nan 8.310 nan 0.000 0.547 252 A N 0.949 123.744 122.820 -0.041 0.000 1.958 252 A HA -0.203 4.117 4.320 0.000 0.000 0.221 252 A C 1.795 179.390 177.584 0.019 0.000 1.178 252 A CA 2.424 54.455 52.037 -0.010 0.000 0.642 252 A CB -1.575 17.417 19.000 -0.013 0.000 0.816 252 A HN 1.027 nan 8.150 nan 0.000 0.453 253 D N -0.652 119.762 120.400 0.024 0.000 2.117 253 D HA -0.136 4.504 4.640 0.000 0.000 0.198 253 D C 1.390 177.743 176.300 0.089 0.000 0.982 253 D CA 1.412 55.443 54.000 0.052 0.000 0.828 253 D CB -0.114 40.719 40.800 0.056 0.000 0.967 253 D HN 0.405 nan 8.370 nan 0.000 0.464 254 D N -0.147 120.315 120.400 0.105 0.000 2.117 254 D HA -0.126 4.514 4.640 0.000 0.000 0.197 254 D C 2.242 178.684 176.300 0.236 0.000 0.987 254 D CA 0.783 54.904 54.000 0.202 0.000 0.829 254 D CB -0.139 40.764 40.800 0.171 0.000 0.961 254 D HN 0.396 nan 8.370 nan 0.000 0.460 255 I N 0.738 121.392 120.570 0.140 0.000 2.286 255 I HA -0.178 3.992 4.170 0.000 0.000 0.245 255 I C 2.664 178.860 176.117 0.133 0.000 1.104 255 I CA 0.637 62.023 61.300 0.144 0.000 1.397 255 I CB -0.191 37.850 38.000 0.069 0.000 1.072 255 I HN -0.090 nan 8.210 nan 0.000 0.417 256 R N 1.476 122.031 120.500 0.092 0.000 2.096 256 R HA -0.136 4.204 4.340 0.000 0.000 0.235 256 R C 2.210 178.557 176.300 0.078 0.000 1.127 256 R CA 1.780 57.922 56.100 0.071 0.000 0.968 256 R CB -0.581 29.748 30.300 0.049 0.000 0.861 256 R HN 0.391 nan 8.270 nan 0.000 0.440 257 G N 1.157 110.013 108.800 0.095 0.000 2.404 257 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 257 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 257 G C 1.337 176.290 174.900 0.087 0.000 1.174 257 G CA 0.578 45.724 45.100 0.077 0.000 0.780 257 G HN 0.333 nan 8.290 nan 0.000 0.537 258 I N 0.505 121.177 120.570 0.170 0.000 2.439 258 I HA -0.049 4.121 4.170 0.000 0.000 0.251 258 I C 2.690 178.940 176.117 0.223 0.000 1.139 258 I CA 1.089 62.522 61.300 0.222 0.000 1.438 258 I CB -0.068 38.148 38.000 0.360 0.000 1.085 258 I HN 0.215 nan 8.210 nan 0.000 0.427 259 Q N -0.803 119.099 119.800 0.171 0.000 2.311 259 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 259 Q C 2.291 178.331 176.000 0.066 0.000 0.954 259 Q CA 1.258 57.141 55.803 0.133 0.000 0.885 259 Q CB -0.142 28.660 28.738 0.107 0.000 0.963 259 Q HN 0.634 nan 8.270 nan 0.000 0.471 260 S N 0.455 116.176 115.700 0.034 0.000 2.406 260 S HA -0.068 4.402 4.470 0.000 0.000 0.228 260 S C 1.871 176.419 174.600 -0.086 0.000 1.020 260 S CA 0.580 58.772 58.200 -0.014 0.000 0.965 260 S CB -0.139 63.054 63.200 -0.011 0.000 0.798 260 S HN 0.301 nan 8.310 nan 0.000 0.488 261 L N -1.363 119.769 121.223 -0.151 0.000 2.095 261 L HA 0.156 4.497 4.340 0.000 0.000 0.204 261 L C 1.770 178.285 176.870 -0.591 0.000 1.080 261 L CA 1.118 55.689 54.840 -0.448 0.000 0.759 261 L CB -0.271 41.395 42.059 -0.656 0.000 0.914 261 L HN 0.345 nan 8.230 nan 0.000 0.439 262 Y N -1.037 119.300 120.300 0.061 0.000 2.471 262 Y HA 0.454 5.004 4.550 0.000 0.000 0.249 262 Y C 1.115 177.049 175.900 0.056 0.000 1.116 262 Y CA 0.061 58.206 58.100 0.075 0.000 1.240 262 Y CB 0.847 39.353 38.460 0.078 0.000 1.251 262 Y HN 0.114 nan 8.280 nan 0.000 0.527 263 G N 1.105 109.991 108.800 0.143 0.000 2.707 263 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 263 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 263 G C -1.606 173.346 174.900 0.087 0.000 1.315 263 G CA -0.623 44.534 45.100 0.096 0.000 0.832 263 G HN 0.096 nan 8.290 nan 0.000 0.573 264 D N 0.778 121.213 120.400 0.058 0.000 2.193 264 D HA 0.720 5.360 4.640 0.000 0.000 0.244 264 D C -0.860 175.453 176.300 0.023 0.000 1.064 264 D CA -1.095 52.932 54.000 0.045 0.000 0.845 264 D CB 1.448 42.272 40.800 0.039 0.000 1.148 264 D HN 0.366 nan 8.370 nan 0.000 0.464 265 P HA 0.465 nan 4.420 nan 0.000 0.332 265 P C -0.738 176.565 177.300 0.005 0.000 1.298 265 P CA -0.261 62.835 63.100 -0.005 0.000 0.755 265 P CB 1.004 32.689 31.700 -0.025 0.000 1.465 266 K N -2.633 117.770 120.400 0.004 0.000 2.338 266 K HA 0.120 4.440 4.320 0.000 0.000 0.127 266 K C -0.031 176.572 176.600 0.006 0.000 1.697 266 K CA -0.088 56.203 56.287 0.007 0.000 1.017 266 K CB -0.475 32.031 32.500 0.009 0.000 1.704 266 K HN 0.304 nan 8.250 nan 0.000 0.384 267 E N -0.279 119.921 120.200 0.001 0.000 3.970 267 E HA -0.069 4.281 4.350 0.000 0.000 0.390 267 E C -1.368 175.230 176.600 -0.003 0.000 0.714 267 E CA 0.104 56.501 56.400 -0.006 0.000 1.452 267 E CB -1.234 28.464 29.700 -0.003 0.000 1.701 267 E HN 0.530 nan 8.360 nan 0.000 0.351 268 N N 0.000 118.701 118.700 0.002 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.054 53.050 0.006 0.000 0.885 268 N CB 0.000 38.494 38.487 0.012 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667