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 1os2_1_B 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 0.000 176.269 176.300 -0.051 0.000 1.140 104 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 104 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 105 M N 3.356 122.920 119.600 -0.060 0.000 2.238 105 M HA 0.581 5.061 4.480 0.000 0.000 0.347 105 M C 0.785 177.032 176.300 -0.089 0.000 1.173 105 M CA 0.368 55.623 55.300 -0.075 0.000 1.147 105 M CB 0.778 33.325 32.600 -0.089 0.000 1.547 105 M HN 0.822 nan 8.290 nan 0.000 0.455 106 G N 4.615 113.358 108.800 -0.096 0.000 2.583 106 G HA2 0.472 4.432 3.960 0.000 0.000 0.275 106 G HA3 0.472 4.432 3.960 0.000 0.000 0.275 106 G C -2.454 172.364 174.900 -0.137 0.000 1.342 106 G CA -0.797 44.238 45.100 -0.109 0.000 1.030 106 G HN 0.591 nan 8.290 nan 0.000 0.520 107 P HA 0.444 nan 4.420 nan 0.000 0.279 107 P C -0.540 176.621 177.300 -0.231 0.000 1.252 107 P CA -0.454 62.532 63.100 -0.190 0.000 0.811 107 P CB 1.513 33.089 31.700 -0.206 0.000 1.035 108 V N -3.000 116.770 119.914 -0.239 0.000 2.962 108 V HA 0.516 4.636 4.120 0.000 0.000 0.313 108 V C -0.798 175.247 176.094 -0.082 0.000 1.099 108 V CA -1.278 60.904 62.300 -0.198 0.000 0.971 108 V CB 1.204 32.750 31.823 -0.461 0.000 1.028 108 V HN 0.442 nan 8.190 nan 0.000 0.430 109 W N 1.443 122.941 121.300 0.330 0.000 2.223 109 W HA 0.461 5.122 4.660 0.002 0.000 0.334 109 W C 1.093 177.748 176.519 0.227 0.000 1.334 109 W CA -0.150 57.345 57.345 0.250 0.000 1.246 109 W CB 0.333 29.937 29.460 0.240 0.000 1.184 109 W HN 0.497 nan 8.180 nan 0.000 0.563 110 R N 3.361 124.056 120.500 0.325 0.000 3.534 110 R HA 0.149 4.490 4.340 0.000 0.000 0.312 110 R C -0.370 176.015 176.300 0.142 0.000 1.419 110 R CA -0.248 55.962 56.100 0.182 0.000 1.262 110 R CB -0.262 30.088 30.300 0.084 0.000 1.437 110 R HN 0.428 nan 8.270 nan 0.000 0.627 111 K N -2.368 118.143 120.400 0.185 0.000 2.625 111 K HA 0.180 4.500 4.320 0.000 0.000 0.284 111 K C -0.672 175.979 176.600 0.085 0.000 0.984 111 K CA -0.878 55.423 56.287 0.024 0.000 0.865 111 K CB 0.854 33.400 32.500 0.077 0.000 1.468 111 K HN 0.058 nan 8.250 nan 0.000 0.407 112 H N -0.275 118.710 119.070 -0.140 0.000 2.553 112 H HA 0.131 4.687 4.556 -0.000 0.000 0.276 112 H C -0.295 174.788 175.328 -0.408 0.000 0.979 112 H CA -0.048 55.812 56.048 -0.314 0.000 1.268 112 H CB 0.276 29.763 29.762 -0.459 0.000 1.450 112 H HN 0.339 nan 8.280 nan 0.000 0.527 113 Y N 1.990 122.256 120.300 -0.058 0.000 2.452 113 Y HA 0.158 4.709 4.550 0.001 0.000 0.348 113 Y C -0.277 175.499 175.900 -0.206 0.000 0.985 113 Y CA -0.896 57.113 58.100 -0.152 0.000 1.214 113 Y CB 0.554 38.955 38.460 -0.097 0.000 1.136 113 Y HN 0.040 nan 8.280 nan 0.000 0.523 114 I N 3.452 123.930 120.570 -0.153 0.000 2.433 114 I HA 0.263 4.434 4.170 0.000 0.000 0.292 114 I C 0.285 176.343 176.117 -0.098 0.000 1.001 114 I CA -0.954 60.210 61.300 -0.226 0.000 1.119 114 I CB 1.597 39.430 38.000 -0.279 0.000 1.289 114 I HN 0.487 nan 8.210 nan 0.000 0.438 115 T N 3.565 118.044 114.554 -0.126 0.000 2.943 115 T HA 0.763 5.114 4.350 0.000 0.000 0.284 115 T C -0.617 174.062 174.700 -0.035 0.000 1.015 115 T CA -0.507 61.527 62.100 -0.110 0.000 1.042 115 T CB 1.766 70.560 68.868 -0.123 0.000 1.055 115 T HN 0.499 nan 8.240 nan 0.000 0.500 116 Y N -0.751 119.447 120.300 -0.170 0.000 2.605 116 Y HA 0.837 5.387 4.550 0.000 0.000 0.343 116 Y C -0.577 175.317 175.900 -0.010 0.000 1.036 116 Y CA -1.620 56.437 58.100 -0.072 0.000 1.065 116 Y CB 1.792 40.198 38.460 -0.090 0.000 1.288 116 Y HN 0.949 nan 8.280 nan 0.000 0.481 117 R N 2.503 123.126 120.500 0.205 0.000 2.564 117 R HA 0.578 4.919 4.340 0.000 0.000 0.284 117 R C -2.089 174.327 176.300 0.193 0.000 1.031 117 R CA -0.718 55.436 56.100 0.089 0.000 0.904 117 R CB 1.654 31.985 30.300 0.052 0.000 1.199 117 R HN 0.965 nan 8.270 nan 0.000 0.443 118 I N 4.616 125.272 120.570 0.144 0.000 2.291 118 I HA 0.064 4.234 4.170 0.000 0.000 0.290 118 I C 1.163 177.267 176.117 -0.021 0.000 1.050 118 I CA -0.159 61.171 61.300 0.050 0.000 1.245 118 I CB 1.227 39.195 38.000 -0.054 0.000 1.405 118 I HN 0.769 nan 8.210 nan 0.000 0.478 119 N N 5.857 124.576 118.700 0.031 0.000 2.457 119 N HA -0.081 4.659 4.740 0.000 0.000 0.180 119 N C 0.206 175.738 175.510 0.037 0.000 1.050 119 N CA 0.400 53.482 53.050 0.054 0.000 0.906 119 N CB 0.332 38.873 38.487 0.089 0.000 0.968 119 N HN 0.777 nan 8.380 nan 0.000 0.445 120 N N -1.946 116.733 118.700 -0.034 0.000 3.501 120 N HA 0.035 4.775 4.740 0.000 0.000 0.235 120 N C -2.025 173.388 175.510 -0.163 0.000 1.442 120 N CA -0.615 52.440 53.050 0.008 0.000 0.872 120 N CB 0.426 38.978 38.487 0.107 0.000 1.414 120 N HN -0.049 nan 8.380 nan 0.000 0.485 121 Y N -0.309 119.977 120.300 -0.024 0.000 2.485 121 Y HA 0.471 5.021 4.550 0.001 0.000 0.345 121 Y C 0.843 176.445 175.900 -0.496 0.000 0.998 121 Y CA -0.573 57.361 58.100 -0.278 0.000 1.059 121 Y CB 2.100 40.454 38.460 -0.177 0.000 1.234 121 Y HN 0.636 nan 8.280 nan 0.000 0.461 122 T N 3.653 117.627 114.554 -0.966 0.000 2.897 122 T HA 0.187 4.537 4.350 0.000 0.000 0.294 122 T C -1.623 172.943 174.700 -0.224 0.000 1.004 122 T CA -1.852 59.900 62.100 -0.579 0.000 1.106 122 T CB 0.919 69.350 68.868 -0.727 0.000 0.949 122 T HN 0.507 nan 8.240 nan 0.000 0.520 123 P HA 0.073 nan 4.420 nan 0.000 0.237 123 P C 0.368 177.679 177.300 0.019 0.000 1.178 123 P CA 0.392 63.487 63.100 -0.008 0.000 0.766 123 P CB 0.217 31.939 31.700 0.036 0.000 0.876 124 D N -0.593 119.822 120.400 0.025 0.000 2.310 124 D HA 0.011 4.651 4.640 0.000 0.000 0.212 124 D C 1.141 177.396 176.300 -0.075 0.000 0.965 124 D CA 1.084 55.112 54.000 0.047 0.000 0.879 124 D CB -0.009 40.713 40.800 -0.131 0.000 0.921 124 D HN 0.301 nan 8.370 nan 0.000 0.510 125 M N -0.193 119.357 119.600 -0.084 0.000 2.631 125 M HA 0.215 4.695 4.480 0.000 0.000 0.288 125 M C -0.631 175.635 176.300 -0.057 0.000 1.260 125 M CA -0.897 54.353 55.300 -0.083 0.000 0.842 125 M CB 2.229 34.769 32.600 -0.099 0.000 1.743 125 M HN -0.342 nan 8.290 nan 0.000 0.461 126 N N 1.617 120.291 118.700 -0.044 0.000 2.353 126 N HA -0.024 4.716 4.740 0.000 0.000 0.248 126 N C 0.581 176.046 175.510 -0.074 0.000 1.240 126 N CA 0.323 53.340 53.050 -0.057 0.000 0.862 126 N CB 0.658 39.118 38.487 -0.046 0.000 1.086 126 N HN 0.618 nan 8.380 nan 0.000 0.453 127 R N 2.370 122.776 120.500 -0.158 0.000 2.105 127 R HA -0.159 4.182 4.340 0.000 0.000 0.239 127 R C 0.920 177.122 176.300 -0.163 0.000 1.135 127 R CA 1.618 57.523 56.100 -0.325 0.000 0.967 127 R CB 0.057 29.940 30.300 -0.696 0.000 0.861 127 R HN 0.595 nan 8.270 nan 0.000 0.442 128 E N 0.128 120.273 120.200 -0.091 0.000 2.152 128 E HA -0.129 4.221 4.350 0.000 0.000 0.192 128 E C 1.475 178.126 176.600 0.083 0.000 0.983 128 E CA 1.163 57.563 56.400 0.001 0.000 0.818 128 E CB 0.073 29.764 29.700 -0.016 0.000 0.758 128 E HN 0.378 nan 8.360 nan 0.000 0.467 129 D N -0.044 120.382 120.400 0.044 0.000 2.178 129 D HA -0.117 4.523 4.640 0.000 0.000 0.202 129 D C 1.945 178.329 176.300 0.141 0.000 0.974 129 D CA 0.633 54.675 54.000 0.071 0.000 0.841 129 D CB -0.052 40.752 40.800 0.007 0.000 0.953 129 D HN 0.030 nan 8.370 nan 0.000 0.478 130 V N 1.609 121.605 119.914 0.138 0.000 2.237 130 V HA -0.237 3.883 4.120 0.000 0.000 0.245 130 V C 1.969 178.203 176.094 0.234 0.000 1.046 130 V CA 1.800 64.206 62.300 0.177 0.000 1.007 130 V CB -0.485 31.506 31.823 0.281 0.000 0.638 130 V HN 0.069 nan 8.190 nan 0.000 0.445 131 D N -1.071 119.528 120.400 0.331 0.000 2.149 131 D HA -0.253 4.387 4.640 0.000 0.000 0.194 131 D C 1.913 178.361 176.300 0.247 0.000 1.001 131 D CA 2.088 56.272 54.000 0.307 0.000 0.849 131 D CB -0.313 40.651 40.800 0.273 0.000 0.939 131 D HN 0.639 nan 8.370 nan 0.000 0.449 132 Y N 0.969 121.333 120.300 0.106 0.000 2.206 132 Y HA -0.007 4.542 4.550 -0.001 0.000 0.292 132 Y C 2.307 178.242 175.900 0.058 0.000 1.123 132 Y CA 1.546 59.687 58.100 0.067 0.000 1.142 132 Y CB -0.233 38.240 38.460 0.022 0.000 1.006 132 Y HN -0.055 nan 8.280 nan 0.000 0.518 133 A N 0.537 123.512 122.820 0.259 0.000 1.908 133 A HA -0.183 4.137 4.320 0.000 0.000 0.218 133 A C 2.076 179.733 177.584 0.120 0.000 1.181 133 A CA 1.985 54.145 52.037 0.204 0.000 0.627 133 A CB -0.874 18.222 19.000 0.160 0.000 0.818 133 A HN 0.506 nan 8.150 nan 0.000 0.445 134 I N -0.713 119.881 120.570 0.040 0.000 2.333 134 I HA -0.112 4.058 4.170 0.000 0.000 0.246 134 I C 2.485 178.605 176.117 0.005 0.000 1.106 134 I CA 1.486 62.751 61.300 -0.058 0.000 1.411 134 I CB -1.245 36.742 38.000 -0.022 0.000 1.082 134 I HN 0.439 nan 8.210 nan 0.000 0.420 135 R N 1.220 121.769 120.500 0.082 0.000 2.083 135 R HA -0.207 4.133 4.340 0.000 0.000 0.237 135 R C 2.372 178.694 176.300 0.036 0.000 1.137 135 R CA 1.690 57.862 56.100 0.120 0.000 0.951 135 R CB -0.140 30.205 30.300 0.075 0.000 0.851 135 R HN 0.165 nan 8.270 nan 0.000 0.434 136 K N -0.286 120.041 120.400 -0.122 0.000 2.057 136 K HA -0.113 4.207 4.320 0.000 0.000 0.207 136 K C 1.929 178.655 176.600 0.210 0.000 1.049 136 K CA 1.324 57.564 56.287 -0.078 0.000 0.931 136 K CB -0.123 32.165 32.500 -0.352 0.000 0.714 136 K HN 0.292 nan 8.250 nan 0.000 0.440 137 A N 0.514 123.471 122.820 0.228 0.000 1.902 137 A HA -0.140 4.180 4.320 0.000 0.000 0.217 137 A C 1.933 179.444 177.584 -0.121 0.000 1.181 137 A CA 1.247 53.248 52.037 -0.061 0.000 0.623 137 A CB -0.764 18.054 19.000 -0.303 0.000 0.818 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 F N -0.274 119.580 119.950 -0.160 0.000 2.171 138 F HA -0.204 4.324 4.527 0.000 0.000 0.300 138 F C 2.678 178.474 175.800 -0.007 0.000 1.090 138 F CA 1.743 59.574 58.000 -0.281 0.000 1.293 138 F CB -0.237 38.429 39.000 -0.557 0.000 1.013 138 F HN 0.348 nan 8.300 nan 0.000 0.486 139 Q N 0.467 120.407 119.800 0.233 0.000 2.124 139 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 139 Q C 2.162 178.256 176.000 0.156 0.000 0.977 139 Q CA 1.540 57.467 55.803 0.206 0.000 0.850 139 Q CB -0.165 28.641 28.738 0.112 0.000 0.901 139 Q HN 0.274 nan 8.270 nan 0.000 0.429 140 V N -0.087 119.875 119.914 0.079 0.000 2.282 140 V HA -0.286 3.834 4.120 0.000 0.000 0.249 140 V C 1.594 177.625 176.094 -0.104 0.000 1.057 140 V CA 2.218 64.484 62.300 -0.057 0.000 1.032 140 V CB -0.630 31.091 31.823 -0.169 0.000 0.645 140 V HN 0.540 nan 8.190 nan 0.000 0.447 141 W N -0.976 120.398 121.300 0.124 0.000 2.523 141 W HA -0.012 4.648 4.660 -0.000 0.000 0.278 141 W C 2.915 179.562 176.519 0.212 0.000 1.236 141 W CA 0.830 58.259 57.345 0.140 0.000 1.306 141 W CB -0.505 29.018 29.460 0.106 0.000 1.101 141 W HN 0.038 nan 8.180 nan 0.000 0.577 142 S N 0.925 116.956 115.700 0.553 0.000 2.374 142 S HA -0.227 4.243 4.470 0.000 0.000 0.227 142 S C 1.613 176.321 174.600 0.180 0.000 1.037 142 S CA 1.783 60.214 58.200 0.385 0.000 1.024 142 S CB -0.471 62.974 63.200 0.408 0.000 0.861 142 S HN 0.216 nan 8.310 nan 0.000 0.456 143 N N 0.790 119.580 118.700 0.150 0.000 2.520 143 N HA -0.049 4.691 4.740 0.000 0.000 0.185 143 N C 0.962 176.515 175.510 0.072 0.000 1.068 143 N CA 1.194 54.293 53.050 0.083 0.000 0.911 143 N CB 0.090 38.609 38.487 0.053 0.000 0.961 143 N HN 0.542 nan 8.380 nan 0.000 0.446 144 V N -3.697 116.284 119.914 0.111 0.000 3.111 144 V HA 0.414 4.534 4.120 0.000 0.000 0.343 144 V C 0.193 176.360 176.094 0.121 0.000 1.417 144 V CA -0.189 62.174 62.300 0.104 0.000 1.142 144 V CB -0.105 31.786 31.823 0.113 0.000 1.114 144 V HN 0.141 nan 8.190 nan 0.000 0.520 145 T N -3.674 110.931 114.554 0.086 0.000 2.762 145 T HA 0.586 4.936 4.350 0.000 0.000 0.301 145 T C -2.805 171.844 174.700 -0.085 0.000 1.299 145 T CA -0.744 61.376 62.100 0.033 0.000 1.005 145 T CB 1.711 70.595 68.868 0.026 0.000 1.377 145 T HN -0.051 nan 8.240 nan 0.000 0.504 146 P HA 0.237 nan 4.420 nan 0.000 0.241 146 P C 0.336 177.297 177.300 -0.565 0.000 1.191 146 P CA 0.016 62.841 63.100 -0.459 0.000 0.771 146 P CB -0.093 31.146 31.700 -0.767 0.000 0.929 147 L N 0.213 121.159 121.223 -0.461 0.000 2.426 147 L HA 0.188 4.528 4.340 0.000 0.000 0.271 147 L C 0.710 177.179 176.870 -0.669 0.000 1.169 147 L CA 0.274 54.759 54.840 -0.591 0.000 0.836 147 L CB 0.016 41.666 42.059 -0.681 0.000 1.112 147 L HN -0.151 nan 8.230 nan 0.000 0.465 148 K N 2.770 122.733 120.400 -0.729 0.000 2.464 148 K HA 0.621 4.941 4.320 0.000 0.000 0.253 148 K C -1.483 174.789 176.600 -0.548 0.000 0.933 148 K CA -0.533 55.441 56.287 -0.521 0.000 0.801 148 K CB 2.279 34.710 32.500 -0.115 0.000 1.271 148 K HN 0.142 nan 8.250 nan 0.000 0.430 149 F N 0.650 120.598 119.950 -0.002 0.000 2.522 149 F HA 0.544 5.070 4.527 -0.001 0.000 0.324 149 F C 0.311 176.064 175.800 -0.080 0.000 1.077 149 F CA -0.593 57.338 58.000 -0.115 0.000 0.944 149 F CB 2.238 41.042 39.000 -0.326 0.000 1.175 149 F HN 0.517 nan 8.300 nan 0.000 0.468 150 S N 0.530 116.248 115.700 0.030 0.000 2.579 150 S HA 0.496 4.967 4.470 0.000 0.000 0.272 150 S C -1.287 172.977 174.600 -0.561 0.000 1.141 150 S CA -1.283 56.840 58.200 -0.128 0.000 0.843 150 S CB 1.926 65.057 63.200 -0.115 0.000 1.122 150 S HN 0.644 nan 8.310 nan 0.000 0.468 151 K N 1.659 121.623 120.400 -0.727 0.000 2.297 151 K HA 0.480 4.800 4.320 0.000 0.000 0.286 151 K C -0.230 176.102 176.600 -0.447 0.000 1.053 151 K CA -0.646 55.059 56.287 -0.970 0.000 0.940 151 K CB 0.056 32.170 32.500 -0.643 0.000 1.019 151 K HN 0.715 nan 8.250 nan 0.000 0.475 152 I N 1.043 121.393 120.570 -0.367 0.000 2.750 152 I HA 0.400 4.570 4.170 0.000 0.000 0.308 152 I C -0.303 175.749 176.117 -0.109 0.000 1.016 152 I CA -0.928 60.263 61.300 -0.182 0.000 1.098 152 I CB 1.957 39.876 38.000 -0.135 0.000 1.279 152 I HN 0.489 nan 8.210 nan 0.000 0.454 153 N N 1.575 120.239 118.700 -0.060 0.000 2.184 153 N HA 0.245 4.985 4.740 0.000 0.000 0.206 153 N C -0.513 174.993 175.510 -0.008 0.000 1.151 153 N CA 0.149 53.188 53.050 -0.018 0.000 0.878 153 N CB 1.141 39.627 38.487 -0.002 0.000 1.014 153 N HN 0.733 nan 8.380 nan 0.000 0.512 154 T N -1.258 113.284 114.554 -0.020 0.000 2.802 154 T HA 0.585 4.935 4.350 0.000 0.000 0.311 154 T C -0.371 174.323 174.700 -0.010 0.000 1.405 154 T CA 0.084 62.180 62.100 -0.007 0.000 1.016 154 T CB 1.548 70.413 68.868 -0.005 0.000 1.352 154 T HN 0.300 nan 8.240 nan 0.000 0.498 155 G N 1.641 110.441 108.800 0.000 0.000 2.796 155 G HA2 -0.057 3.903 3.960 0.000 0.000 0.226 155 G HA3 -0.057 3.903 3.960 0.000 0.000 0.226 155 G C -0.420 174.484 174.900 0.006 0.000 1.381 155 G CA 0.069 45.169 45.100 0.001 0.000 0.867 155 G HN 0.872 nan 8.290 nan 0.000 0.552 156 M N 1.255 120.861 119.600 0.010 0.000 2.120 156 M HA 0.679 5.159 4.480 0.000 0.000 0.354 156 M C 0.556 176.863 176.300 0.013 0.000 1.287 156 M CA 0.630 55.943 55.300 0.021 0.000 1.103 156 M CB 0.512 33.129 32.600 0.028 0.000 1.623 156 M HN 1.740 nan 8.290 nan 0.000 0.471 157 A N 3.812 126.645 122.820 0.022 0.000 2.281 157 A HA 0.482 4.802 4.320 0.000 0.000 0.329 157 A C 0.482 178.080 177.584 0.024 0.000 1.122 157 A CA -0.706 51.333 52.037 0.004 0.000 0.850 157 A CB 0.586 19.595 19.000 0.014 0.000 1.207 157 A HN 0.878 nan 8.150 nan 0.000 0.495 158 D N 0.003 120.382 120.400 -0.036 0.000 2.117 158 D HA -0.019 4.622 4.640 0.000 0.000 0.198 158 D C 0.182 176.521 176.300 0.065 0.000 0.982 158 D CA 1.637 55.592 54.000 -0.076 0.000 0.828 158 D CB 0.059 40.542 40.800 -0.528 0.000 0.967 158 D HN 0.487 nan 8.370 nan 0.000 0.464 159 I N 1.700 122.326 120.570 0.093 0.000 2.354 159 I HA 0.152 4.322 4.170 0.000 0.000 0.286 159 I C -0.675 175.599 176.117 0.261 0.000 1.007 159 I CA -0.798 60.642 61.300 0.235 0.000 1.167 159 I CB 1.984 40.180 38.000 0.327 0.000 1.320 159 I HN -0.178 nan 8.210 nan 0.000 0.458 160 L N 8.137 129.502 121.223 0.237 0.000 2.292 160 L HA 0.459 4.799 4.340 0.000 0.000 0.284 160 L C -0.385 176.644 176.870 0.264 0.000 1.065 160 L CA -0.164 54.815 54.840 0.232 0.000 0.806 160 L CB 1.495 43.682 42.059 0.213 0.000 1.175 160 L HN 0.272 nan 8.230 nan 0.000 0.431 161 V N 5.874 125.934 119.914 0.244 0.000 2.398 161 V HA 0.595 4.715 4.120 0.000 0.000 0.286 161 V C -0.547 175.642 176.094 0.158 0.000 1.026 161 V CA -0.553 61.874 62.300 0.212 0.000 0.868 161 V CB 1.793 33.714 31.823 0.164 0.000 0.982 161 V HN 0.504 nan 8.190 nan 0.000 0.443 162 V N 5.440 125.450 119.914 0.161 0.000 2.686 162 V HA 0.525 4.645 4.120 0.000 0.000 0.306 162 V C -0.951 175.109 176.094 -0.056 0.000 1.065 162 V CA -0.647 61.707 62.300 0.090 0.000 0.894 162 V CB 1.931 33.777 31.823 0.039 0.000 1.004 162 V HN 0.638 nan 8.190 nan 0.000 0.424 163 F N 2.833 122.796 119.950 0.021 0.000 2.421 163 F HA 0.876 5.403 4.527 -0.000 0.000 0.337 163 F C 0.527 176.336 175.800 0.016 0.000 1.105 163 F CA -0.166 57.843 58.000 0.015 0.000 1.049 163 F CB 1.949 40.924 39.000 -0.041 0.000 1.139 163 F HN 0.684 nan 8.300 nan 0.000 0.479 164 A N 3.323 126.238 122.820 0.159 0.000 2.608 164 A HA 0.799 5.119 4.320 0.000 0.000 0.292 164 A C -1.283 176.427 177.584 0.210 0.000 1.066 164 A CA -1.175 50.940 52.037 0.130 0.000 0.676 164 A CB 1.664 20.646 19.000 -0.029 0.000 1.277 164 A HN 0.813 nan 8.150 nan 0.000 0.413 165 R N 0.878 121.522 120.500 0.241 0.000 2.732 165 R HA 0.814 5.155 4.340 0.000 0.000 0.278 165 R C 0.683 177.193 176.300 0.351 0.000 0.976 165 R CA -0.072 56.191 56.100 0.272 0.000 0.963 165 R CB 1.144 31.551 30.300 0.179 0.000 1.150 165 R HN 2.480 nan 8.270 nan 0.000 0.478 166 G N 1.172 110.199 108.800 0.378 0.000 2.582 166 G HA2 -0.255 3.705 3.960 0.000 0.000 0.288 166 G HA3 -0.255 3.705 3.960 0.000 0.000 0.288 166 G C -0.213 174.898 174.900 0.353 0.000 1.247 166 G CA -0.032 45.248 45.100 0.300 0.000 0.972 166 G HN 1.057 nan 8.290 nan 0.000 0.557 167 A N 1.068 123.997 122.820 0.182 0.000 2.409 167 A HA 0.631 4.951 4.320 0.000 0.000 0.262 167 A C 0.677 178.313 177.584 0.086 0.000 1.113 167 A CA 0.862 52.923 52.037 0.039 0.000 0.790 167 A CB -0.041 18.961 19.000 0.003 0.000 1.046 167 A HN 1.810 nan 8.150 nan 0.000 0.496 168 H N 1.622 120.709 119.070 0.029 0.000 3.038 168 H HA 0.386 4.942 4.556 0.000 0.000 0.238 168 H C 0.696 176.021 175.328 -0.004 0.000 1.246 168 H CA 0.132 56.190 56.048 0.017 0.000 0.966 168 H CB -0.362 29.409 29.762 0.015 0.000 2.394 168 H HN 1.526 nan 8.280 nan 0.000 0.633 169 G N 1.616 110.359 108.800 -0.095 0.000 2.176 169 G HA2 -0.287 3.674 3.960 0.000 0.000 0.232 169 G HA3 -0.287 3.674 3.960 0.000 0.000 0.232 169 G C -0.181 174.682 174.900 -0.061 0.000 0.986 169 G CA 0.372 45.446 45.100 -0.044 0.000 0.643 169 G HN 0.729 nan 8.290 nan 0.000 0.522 170 D N -0.803 119.523 120.400 -0.124 0.000 2.627 170 D HA 0.568 5.208 4.640 0.000 0.000 0.259 170 D C 0.212 176.474 176.300 -0.062 0.000 1.164 170 D CA -0.559 53.420 54.000 -0.035 0.000 1.087 170 D CB 0.290 41.170 40.800 0.133 0.000 1.217 170 D HN -0.138 nan 8.370 nan 0.000 0.630 171 D N -1.396 119.022 120.400 0.029 0.000 2.358 171 D HA 0.052 4.692 4.640 0.000 0.000 0.224 171 D C -0.299 175.685 176.300 -0.526 0.000 1.123 171 D CA 0.163 54.020 54.000 -0.239 0.000 0.833 171 D CB -0.099 40.522 40.800 -0.300 0.000 0.946 171 D HN 0.367 nan 8.370 nan 0.000 0.505 172 H N 0.387 119.360 119.070 -0.161 0.000 2.675 172 H HA 0.450 5.007 4.556 0.000 0.000 0.258 172 H C -0.022 175.192 175.328 -0.189 0.000 1.271 172 H CA -0.689 55.266 56.048 -0.155 0.000 1.462 172 H CB 0.833 30.447 29.762 -0.247 0.000 1.467 172 H HN -0.048 nan 8.280 nan 0.000 0.501 173 A N 2.978 125.749 122.820 -0.081 0.000 2.540 173 A HA 0.129 4.449 4.320 0.000 0.000 0.239 173 A C -0.069 177.604 177.584 0.150 0.000 1.061 173 A CA 0.112 52.135 52.037 -0.023 0.000 0.758 173 A CB -0.144 18.868 19.000 0.021 0.000 0.991 173 A HN 0.397 nan 8.150 nan 0.000 0.502 174 F N 0.790 120.965 119.950 0.375 0.000 2.426 174 F HA 0.251 4.778 4.527 0.000 0.000 0.309 174 F C 1.370 177.267 175.800 0.163 0.000 1.246 174 F CA 0.399 58.556 58.000 0.262 0.000 1.229 174 F CB 0.643 39.765 39.000 0.203 0.000 1.255 174 F HN 0.689 nan 8.300 nan 0.000 0.558 175 D N -0.989 119.636 120.400 0.374 0.000 2.650 175 D HA 0.366 5.006 4.640 0.000 0.000 0.265 175 D C 0.492 176.877 176.300 0.142 0.000 1.339 175 D CA 0.258 54.385 54.000 0.212 0.000 0.816 175 D CB -0.011 40.899 40.800 0.184 0.000 1.091 175 D HN 0.773 nan 8.370 nan 0.000 0.483 176 G N 1.048 109.930 108.800 0.137 0.000 2.796 176 G HA2 -0.243 3.717 3.960 0.000 0.000 0.571 176 G HA3 -0.243 3.717 3.960 0.000 0.000 0.571 176 G C -0.472 174.441 174.900 0.021 0.000 1.370 176 G CA -0.520 44.621 45.100 0.070 0.000 0.856 176 G HN 0.516 nan 8.290 nan 0.000 0.538 177 K N 0.682 121.078 120.400 -0.006 0.000 2.448 177 K HA 0.483 4.803 4.320 0.000 0.000 0.278 177 K C 1.354 177.927 176.600 -0.044 0.000 1.009 177 K CA 1.360 57.619 56.287 -0.046 0.000 0.995 177 K CB -0.081 32.392 32.500 -0.045 0.000 0.917 177 K HN 2.571 nan 8.250 nan 0.000 0.481 178 G N 2.543 111.294 108.800 -0.083 0.000 2.645 178 G HA2 -0.008 3.952 3.960 0.000 0.000 0.239 178 G HA3 -0.008 3.952 3.960 0.000 0.000 0.239 178 G C 0.570 175.455 174.900 -0.026 0.000 1.331 178 G CA -0.353 44.709 45.100 -0.064 0.000 0.890 178 G HN 1.536 nan 8.290 nan 0.000 0.572 179 G N -0.859 107.940 108.800 -0.002 0.000 2.591 179 G HA2 -0.106 3.854 3.960 0.000 0.000 0.298 179 G HA3 -0.106 3.854 3.960 0.000 0.000 0.298 179 G C 0.604 175.526 174.900 0.037 0.000 1.195 179 G CA 0.756 45.874 45.100 0.030 0.000 0.989 179 G HN 1.786 nan 8.290 nan 0.000 0.551 180 I N 2.256 122.877 120.570 0.085 0.000 2.533 180 I HA 0.196 4.366 4.170 0.000 0.000 0.284 180 I C 1.647 177.787 176.117 0.037 0.000 1.109 180 I CA -0.074 61.296 61.300 0.117 0.000 1.412 180 I CB 0.811 38.961 38.000 0.251 0.000 1.396 180 I HN 0.419 nan 8.210 nan 0.000 0.543 181 L N 6.241 127.465 121.223 0.001 0.000 2.357 181 L HA 0.439 4.779 4.340 0.000 0.000 0.211 181 L C 0.777 177.629 176.870 -0.030 0.000 1.075 181 L CA 0.157 54.966 54.840 -0.051 0.000 0.830 181 L CB -0.136 41.899 42.059 -0.040 0.000 0.996 181 L HN 0.764 nan 8.230 nan 0.000 0.467 182 A N -0.677 122.127 122.820 -0.028 0.000 2.597 182 A HA 0.597 4.917 4.320 0.000 0.000 0.292 182 A C -1.443 176.152 177.584 0.018 0.000 1.057 182 A CA -0.576 51.348 52.037 -0.188 0.000 0.674 182 A CB 0.931 19.727 19.000 -0.339 0.000 1.278 182 A HN 0.342 nan 8.150 nan 0.000 0.416 183 H N -0.817 118.260 119.070 0.011 0.000 3.017 183 H HA 0.891 5.447 4.556 0.000 0.000 0.346 183 H C -0.753 174.339 175.328 -0.393 0.000 1.286 183 H CA -0.694 55.251 56.048 -0.172 0.000 1.120 183 H CB 1.725 31.369 29.762 -0.197 0.000 1.860 183 H HN 1.710 nan 8.280 nan 0.000 0.542 184 A N 1.410 124.027 122.820 -0.338 0.000 2.587 184 A HA 0.618 4.938 4.320 0.000 0.000 0.293 184 A C -2.027 175.152 177.584 -0.675 0.000 1.087 184 A CA -0.775 51.045 52.037 -0.362 0.000 0.692 184 A CB 1.623 20.540 19.000 -0.139 0.000 1.291 184 A HN 0.436 nan 8.150 nan 0.000 0.407 185 F N 0.532 120.353 119.950 -0.215 0.000 2.492 185 F HA 0.609 5.136 4.527 -0.000 0.000 0.327 185 F C 1.207 176.929 175.800 -0.131 0.000 1.079 185 F CA -0.036 57.841 58.000 -0.205 0.000 0.967 185 F CB 2.016 40.912 39.000 -0.174 0.000 1.169 185 F HN 0.775 nan 8.300 nan 0.000 0.472 186 G N 1.446 110.244 108.800 -0.004 0.000 2.572 186 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 186 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 186 G C -2.806 171.994 174.900 -0.167 0.000 1.197 186 G CA -1.534 43.520 45.100 -0.077 0.000 0.870 186 G HN 0.297 nan 8.290 nan 0.000 0.548 187 P HA 0.311 nan 4.420 nan 0.000 0.264 187 P C 0.510 177.393 177.300 -0.695 0.000 1.179 187 P CA 1.098 63.597 63.100 -1.001 0.000 0.763 187 P CB 0.889 31.875 31.700 -1.191 0.000 0.806 188 G N 0.702 109.060 108.800 -0.737 0.000 2.339 188 G HA2 0.213 4.174 3.960 0.000 0.000 0.302 188 G HA3 0.213 4.174 3.960 0.000 0.000 0.302 188 G C -0.943 173.909 174.900 -0.079 0.000 1.425 188 G CA -0.693 44.227 45.100 -0.299 0.000 0.899 188 G HN 0.332 nan 8.290 nan 0.000 0.619 189 S N -0.035 115.665 115.700 -0.000 0.000 2.550 189 S HA 0.434 4.905 4.470 0.000 0.000 0.285 189 S C 1.492 176.125 174.600 0.054 0.000 1.326 189 S CA 1.959 60.198 58.200 0.065 0.000 1.037 189 S CB 0.475 63.690 63.200 0.025 0.000 0.838 189 S HN 2.520 nan 8.310 nan 0.000 0.519 190 G N 1.855 110.700 108.800 0.074 0.000 2.536 190 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 190 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 190 G C 0.685 175.589 174.900 0.005 0.000 1.152 190 G CA 0.291 45.408 45.100 0.029 0.000 0.970 190 G HN 0.811 nan 8.290 nan 0.000 0.549 191 I N 3.676 124.183 120.570 -0.105 0.000 2.657 191 I HA 0.201 4.371 4.170 0.000 0.000 0.261 191 I C 2.067 178.061 176.117 -0.204 0.000 1.212 191 I CA 1.779 62.911 61.300 -0.280 0.000 1.453 191 I CB -0.815 36.849 38.000 -0.559 0.000 1.092 191 I HN 1.049 nan 8.210 nan 0.000 0.452 192 G N -0.191 108.576 108.800 -0.055 0.000 2.353 192 G HA2 0.350 4.310 3.960 0.000 0.000 0.239 192 G HA3 0.350 4.310 3.960 0.000 0.000 0.239 192 G C 1.099 176.135 174.900 0.228 0.000 1.295 192 G CA 0.064 45.178 45.100 0.024 0.000 0.884 192 G HN 0.887 nan 8.290 nan 0.000 0.537 193 G N 2.144 111.107 108.800 0.272 0.000 2.267 193 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 193 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 193 G C 0.290 175.399 174.900 0.349 0.000 0.998 193 G CA 0.509 45.914 45.100 0.509 0.000 0.620 193 G HN 0.801 nan 8.290 nan 0.000 0.529 194 D N 1.108 121.670 120.400 0.271 0.000 2.372 194 D HA 0.607 5.247 4.640 0.000 0.000 0.243 194 D C 0.507 176.848 176.300 0.069 0.000 1.121 194 D CA 1.001 55.114 54.000 0.188 0.000 0.898 194 D CB 1.376 42.260 40.800 0.141 0.000 1.202 194 D HN 0.853 nan 8.370 nan 0.000 0.428 195 A N 2.174 125.001 122.820 0.012 0.000 2.343 195 A HA 0.537 4.857 4.320 0.000 0.000 0.316 195 A C -1.007 176.545 177.584 -0.053 0.000 1.104 195 A CA -0.646 51.309 52.037 -0.137 0.000 0.768 195 A CB 0.672 19.607 19.000 -0.108 0.000 1.213 195 A HN 0.678 nan 8.150 nan 0.000 0.456 196 H N 0.413 119.361 119.070 -0.202 0.000 2.524 196 H HA 0.633 5.189 4.556 -0.000 0.000 0.353 196 H C -1.580 173.421 175.328 -0.544 0.000 1.136 196 H CA -0.490 55.451 56.048 -0.178 0.000 1.193 196 H CB 1.966 31.770 29.762 0.070 0.000 1.558 196 H HN 0.585 nan 8.280 nan 0.000 0.515 197 F N 0.720 120.484 119.950 -0.309 0.000 2.540 197 F HA 0.118 4.646 4.527 0.001 0.000 0.317 197 F C 0.010 175.492 175.800 -0.531 0.000 1.104 197 F CA -0.975 56.687 58.000 -0.564 0.000 0.913 197 F CB 1.686 39.922 39.000 -1.274 0.000 1.170 197 F HN 0.502 nan 8.300 nan 0.000 0.450 198 D N 2.303 122.367 120.400 -0.560 0.000 2.343 198 D HA 0.018 4.658 4.640 0.000 0.000 0.255 198 D C 0.884 177.247 176.300 0.106 0.000 1.187 198 D CA 0.280 53.819 54.000 -0.768 0.000 0.875 198 D CB 1.295 41.554 40.800 -0.903 0.000 1.136 198 D HN 0.590 nan 8.370 nan 0.000 0.469 199 E N 2.449 122.745 120.200 0.161 0.000 2.347 199 E HA -0.110 4.240 4.350 0.000 0.000 0.196 199 E C 0.652 177.355 176.600 0.173 0.000 1.008 199 E CA 0.750 57.344 56.400 0.324 0.000 0.852 199 E CB 0.127 29.986 29.700 0.264 0.000 0.783 199 E HN 0.418 nan 8.360 nan 0.000 0.505 200 D N 0.718 121.154 120.400 0.059 0.000 2.378 200 D HA -0.070 4.570 4.640 0.000 0.000 0.222 200 D C 0.083 176.332 176.300 -0.085 0.000 0.980 200 D CA 0.557 54.561 54.000 0.006 0.000 0.907 200 D CB 0.147 40.954 40.800 0.012 0.000 0.899 200 D HN 0.273 nan 8.370 nan 0.000 0.527 201 E N -0.118 119.956 120.200 -0.210 0.000 2.292 201 E HA 0.214 4.564 4.350 0.000 0.000 0.258 201 E C -0.416 175.916 176.600 -0.446 0.000 1.115 201 E CA -0.777 55.344 56.400 -0.466 0.000 0.929 201 E CB 0.797 29.907 29.700 -0.984 0.000 1.161 201 E HN -0.089 nan 8.360 nan 0.000 0.453 202 F N 1.259 120.834 119.950 -0.625 0.000 2.311 202 F HA 0.297 4.824 4.527 0.001 0.000 0.371 202 F C -1.118 174.429 175.800 -0.422 0.000 1.083 202 F CA -1.436 56.344 58.000 -0.366 0.000 1.113 202 F CB 0.208 39.082 39.000 -0.210 0.000 1.349 202 F HN 0.317 nan 8.300 nan 0.000 0.470 203 W N 4.810 125.873 121.300 -0.394 0.000 2.216 203 W HA 0.442 5.102 4.660 0.001 0.000 0.326 203 W C 0.462 176.618 176.519 -0.604 0.000 1.319 203 W CA 0.044 57.167 57.345 -0.370 0.000 1.213 203 W CB 1.061 30.407 29.460 -0.190 0.000 1.171 203 W HN 0.606 nan 8.180 nan 0.000 0.557 204 T N -2.290 112.129 114.554 -0.224 0.000 2.787 204 T HA 0.418 4.768 4.350 0.000 0.000 0.297 204 T C 0.272 174.850 174.700 -0.204 0.000 1.221 204 T CA -0.499 61.350 62.100 -0.418 0.000 1.006 204 T CB 1.497 69.826 68.868 -0.899 0.000 1.328 204 T HN 0.376 nan 8.240 nan 0.000 0.509 205 T N -1.369 113.086 114.554 -0.166 0.000 3.176 205 T HA 0.323 4.673 4.350 0.000 0.000 0.263 205 T C 0.556 175.310 174.700 0.090 0.000 1.021 205 T CA -0.206 61.905 62.100 0.018 0.000 0.905 205 T CB -0.855 68.047 68.868 0.057 0.000 1.057 205 T HN 0.983 nan 8.240 nan 0.000 0.558 206 H N -1.156 117.969 119.070 0.092 0.000 3.448 206 H HA 0.511 5.067 4.556 -0.000 0.000 0.311 206 H C 0.785 176.018 175.328 -0.159 0.000 1.666 206 H CA -0.115 55.961 56.048 0.045 0.000 1.221 206 H CB 0.792 30.548 29.762 -0.010 0.000 1.749 206 H HN 0.089 nan 8.280 nan 0.000 0.659 207 S N -0.518 114.992 115.700 -0.317 0.000 2.562 207 S HA 0.185 4.655 4.470 0.000 0.000 0.221 207 S C 0.983 175.443 174.600 -0.234 0.000 0.975 207 S CA 0.154 57.774 58.200 -0.966 0.000 0.918 207 S CB -0.614 62.001 63.200 -0.977 0.000 0.772 207 S HN 0.794 nan 8.310 nan 0.000 0.531 208 G N -0.139 108.788 108.800 0.212 0.000 2.528 208 G HA2 0.532 4.493 3.960 0.000 0.000 0.289 208 G HA3 0.532 4.493 3.960 0.000 0.000 0.289 208 G C 0.809 175.713 174.900 0.007 0.000 1.192 208 G CA -0.192 45.011 45.100 0.171 0.000 0.921 208 G HN 1.005 nan 8.290 nan 0.000 0.512 209 G N -0.606 108.239 108.800 0.074 0.000 2.634 209 G HA2 -0.160 3.800 3.960 0.000 0.000 0.309 209 G HA3 -0.160 3.800 3.960 0.000 0.000 0.309 209 G C 0.220 174.997 174.900 -0.206 0.000 1.265 209 G CA 0.803 45.901 45.100 -0.003 0.000 0.998 209 G HN 1.407 nan 8.290 nan 0.000 0.551 210 T N 0.731 115.060 114.554 -0.375 0.000 2.809 210 T HA 0.492 4.842 4.350 0.000 0.000 0.284 210 T C -0.004 174.610 174.700 -0.142 0.000 0.992 210 T CA -0.211 61.563 62.100 -0.543 0.000 0.957 210 T CB 1.442 69.727 68.868 -0.972 0.000 0.942 210 T HN 0.740 nan 8.240 nan 0.000 0.439 211 N N 2.662 121.446 118.700 0.140 0.000 2.431 211 N HA 0.118 4.858 4.740 0.000 0.000 0.265 211 N C 1.193 176.929 175.510 0.377 0.000 1.184 211 N CA -0.389 52.852 53.050 0.320 0.000 0.943 211 N CB 0.496 39.304 38.487 0.535 0.000 1.080 211 N HN 0.472 nan 8.380 nan 0.000 0.477 212 L N 5.646 127.068 121.223 0.331 0.000 1.989 212 L HA -0.082 4.258 4.340 0.000 0.000 0.211 212 L C 1.663 178.580 176.870 0.080 0.000 1.071 212 L CA 1.782 56.734 54.840 0.187 0.000 0.749 212 L CB -0.937 41.114 42.059 -0.013 0.000 0.890 212 L HN 0.777 nan 8.230 nan 0.000 0.431 213 F N -0.621 119.321 119.950 -0.013 0.000 2.091 213 F HA -0.290 4.237 4.527 0.001 0.000 0.299 213 F C 2.061 177.790 175.800 -0.118 0.000 1.103 213 F CA 1.921 59.869 58.000 -0.087 0.000 1.228 213 F CB -0.133 38.819 39.000 -0.079 0.000 0.984 213 F HN 0.089 nan 8.300 nan 0.000 0.477 214 L N -0.321 120.807 121.223 -0.158 0.000 2.056 214 L HA -0.206 4.134 4.340 0.000 0.000 0.207 214 L C 2.401 179.199 176.870 -0.120 0.000 1.078 214 L CA 1.711 56.331 54.840 -0.368 0.000 0.749 214 L CB -1.196 40.829 42.059 -0.057 0.000 0.901 214 L HN 0.143 nan 8.230 nan 0.000 0.433 215 T N 0.058 114.707 114.554 0.158 0.000 2.699 215 T HA -0.222 4.128 4.350 0.000 0.000 0.268 215 T C 1.944 176.766 174.700 0.205 0.000 1.036 215 T CA 1.497 63.755 62.100 0.263 0.000 1.147 215 T CB -0.234 68.920 68.868 0.477 0.000 0.862 215 T HN 0.466 nan 8.240 nan 0.000 0.446 216 A N 0.803 123.670 122.820 0.078 0.000 1.930 216 A HA 0.059 4.380 4.320 0.000 0.000 0.215 216 A C 2.567 180.082 177.584 -0.115 0.000 1.176 216 A CA 0.861 52.940 52.037 0.071 0.000 0.632 216 A CB -0.788 18.124 19.000 -0.147 0.000 0.819 216 A HN 0.351 nan 8.150 nan 0.000 0.445 217 V N -0.198 119.522 119.914 -0.323 0.000 2.324 217 V HA -0.346 3.775 4.120 0.000 0.000 0.250 217 V C 2.448 178.661 176.094 0.197 0.000 1.060 217 V CA 2.608 64.794 62.300 -0.190 0.000 1.042 217 V CB -1.128 30.365 31.823 -0.549 0.000 0.650 217 V HN 0.851 nan 8.190 nan 0.000 0.450 218 H N 0.274 119.361 119.070 0.028 0.000 2.321 218 H HA -0.147 4.409 4.556 0.000 0.000 0.300 218 H C 2.354 177.655 175.328 -0.046 0.000 1.087 218 H CA 1.966 58.045 56.048 0.052 0.000 1.319 218 H CB 0.123 29.923 29.762 0.063 0.000 1.379 218 H HN 0.342 nan 8.280 nan 0.000 0.501 219 E N 0.537 120.807 120.200 0.116 0.000 2.051 219 E HA -0.145 4.206 4.350 0.000 0.000 0.192 219 E C 2.539 179.076 176.600 -0.105 0.000 0.991 219 E CA 1.193 57.594 56.400 0.003 0.000 0.799 219 E CB -0.352 29.250 29.700 -0.163 0.000 0.748 219 E HN 0.622 nan 8.360 nan 0.000 0.449 220 I N 0.869 121.343 120.570 -0.160 0.000 2.361 220 I HA -0.180 3.991 4.170 0.000 0.000 0.251 220 I C 2.400 178.268 176.117 -0.415 0.000 1.133 220 I CA 1.170 62.286 61.300 -0.307 0.000 1.413 220 I CB -0.546 37.132 38.000 -0.536 0.000 1.073 220 I HN 0.114 nan 8.210 nan 0.000 0.424 221 G N 0.204 108.718 108.800 -0.478 0.000 2.440 221 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 221 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 221 G C 1.518 176.102 174.900 -0.526 0.000 1.154 221 G CA 0.760 45.327 45.100 -0.888 0.000 0.767 221 G HN 0.350 nan 8.290 nan 0.000 0.552 222 H N 0.850 119.714 119.070 -0.343 0.000 2.353 222 H HA 0.004 4.560 4.556 0.000 0.000 0.300 222 H C 3.031 178.254 175.328 -0.175 0.000 1.090 222 H CA 1.328 57.214 56.048 -0.271 0.000 1.327 222 H CB -0.500 29.102 29.762 -0.267 0.000 1.383 222 H HN 0.279 nan 8.280 nan 0.000 0.508 223 S N 0.578 116.281 115.700 0.006 0.000 2.419 223 S HA -0.089 4.381 4.470 0.000 0.000 0.235 223 S C 2.095 176.838 174.600 0.238 0.000 1.019 223 S CA 0.803 59.079 58.200 0.127 0.000 0.982 223 S CB -0.167 63.121 63.200 0.147 0.000 0.789 223 S HN 0.310 nan 8.310 nan 0.000 0.490 224 L N 0.017 121.286 121.223 0.076 0.000 2.592 224 L HA 0.326 4.666 4.340 0.000 0.000 0.227 224 L C 1.634 178.612 176.870 0.180 0.000 1.127 224 L CA 0.364 55.338 54.840 0.225 0.000 0.884 224 L CB -0.194 41.873 42.059 0.014 0.000 1.065 224 L HN 0.465 nan 8.230 nan 0.000 0.457 225 G N 0.070 108.875 108.800 0.008 0.000 2.184 225 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 225 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 225 G C 0.213 175.070 174.900 -0.072 0.000 0.995 225 G CA -0.508 44.562 45.100 -0.049 0.000 0.651 225 G HN 0.146 nan 8.290 nan 0.000 0.511 226 L N 0.805 121.957 121.223 -0.118 0.000 2.473 226 L HA 0.543 4.884 4.340 0.000 0.000 0.268 226 L C 1.547 178.378 176.870 -0.066 0.000 1.215 226 L CA 0.319 55.080 54.840 -0.132 0.000 0.823 226 L CB 0.340 42.256 42.059 -0.239 0.000 1.099 226 L HN 0.246 nan 8.230 nan 0.000 0.483 227 G N -0.759 108.000 108.800 -0.068 0.000 2.671 227 G HA2 0.361 4.321 3.960 0.000 0.000 0.275 227 G HA3 0.361 4.321 3.960 0.000 0.000 0.275 227 G C -0.777 174.093 174.900 -0.050 0.000 1.368 227 G CA -0.606 44.453 45.100 -0.070 0.000 1.044 227 G HN 0.639 nan 8.290 nan 0.000 0.543 228 H N -1.113 117.993 119.070 0.060 0.000 2.607 228 H HA 0.422 4.978 4.556 0.000 0.000 0.367 228 H C 0.089 175.455 175.328 0.064 0.000 1.181 228 H CA 0.042 56.124 56.048 0.057 0.000 1.402 228 H CB 1.356 31.156 29.762 0.062 0.000 1.474 228 H HN 0.373 nan 8.280 nan 0.000 0.596 229 S N 0.345 116.202 115.700 0.261 0.000 2.475 229 S HA 0.088 4.558 4.470 0.000 0.000 0.298 229 S C 1.023 175.782 174.600 0.266 0.000 1.119 229 S CA -0.508 57.830 58.200 0.230 0.000 1.085 229 S CB 0.878 64.224 63.200 0.244 0.000 1.028 229 S HN 0.739 nan 8.310 nan 0.000 0.489 230 S N 2.560 118.391 115.700 0.219 0.000 2.496 230 S HA 0.031 4.502 4.470 0.000 0.000 0.224 230 S C 0.414 175.224 174.600 0.349 0.000 0.996 230 S CA 0.013 58.363 58.200 0.250 0.000 0.927 230 S CB -0.286 63.002 63.200 0.147 0.000 0.774 230 S HN 0.766 nan 8.310 nan 0.000 0.524 231 D N 2.774 123.324 120.400 0.251 0.000 2.304 231 D HA 0.271 4.911 4.640 0.000 0.000 0.250 231 D C -1.871 174.404 176.300 -0.042 0.000 1.107 231 D CA -2.198 51.866 54.000 0.106 0.000 0.885 231 D CB 1.832 42.671 40.800 0.064 0.000 1.192 231 D HN 0.036 nan 8.370 nan 0.000 0.436 232 P HA 0.059 nan 4.420 nan 0.000 0.224 232 P C 0.534 177.566 177.300 -0.447 0.000 1.159 232 P CA 0.699 63.316 63.100 -0.806 0.000 0.824 232 P CB 0.347 31.698 31.700 -0.581 0.000 0.833 233 K N 0.213 120.479 120.400 -0.223 0.000 2.515 233 K HA 0.157 4.477 4.320 0.000 0.000 0.196 233 K C 1.045 177.610 176.600 -0.057 0.000 1.038 233 K CA 0.264 56.471 56.287 -0.132 0.000 0.967 233 K CB -0.669 31.770 32.500 -0.101 0.000 0.780 233 K HN 0.065 nan 8.250 nan 0.000 0.483 234 A N 0.714 123.534 122.820 0.000 0.000 2.409 234 A HA 0.090 4.411 4.320 0.000 0.000 0.262 234 A C 1.420 179.113 177.584 0.182 0.000 1.113 234 A CA -0.391 51.710 52.037 0.107 0.000 0.790 234 A CB 0.638 19.750 19.000 0.187 0.000 1.046 234 A HN 0.057 nan 8.150 nan 0.000 0.496 235 V N 3.096 123.125 119.914 0.192 0.000 2.453 235 V HA -0.212 3.908 4.120 0.000 0.000 0.252 235 V C 1.786 178.141 176.094 0.435 0.000 1.068 235 V CA 2.192 64.667 62.300 0.291 0.000 1.070 235 V CB -0.410 31.587 31.823 0.289 0.000 0.664 235 V HN 0.812 nan 8.190 nan 0.000 0.461 236 M N -1.157 118.647 119.600 0.341 0.000 2.628 236 M HA 0.142 4.622 4.480 0.000 0.000 0.232 236 M C 0.542 177.096 176.300 0.424 0.000 1.128 236 M CA -0.221 55.237 55.300 0.264 0.000 1.040 236 M CB -1.263 31.387 32.600 0.084 0.000 1.608 236 M HN 0.324 nan 8.290 nan 0.000 0.507 237 F N 4.404 124.479 119.950 0.208 0.000 2.572 237 F HA 0.111 4.638 4.527 0.000 0.000 0.370 237 F C -1.253 174.543 175.800 -0.008 0.000 1.103 237 F CA -1.453 56.596 58.000 0.081 0.000 1.286 237 F CB 0.667 39.688 39.000 0.035 0.000 1.105 237 F HN -0.007 nan 8.300 nan 0.000 0.583 238 P HA -0.079 nan 4.420 nan 0.000 0.223 238 P C 0.153 177.204 177.300 -0.415 0.000 1.151 238 P CA 0.925 63.560 63.100 -0.776 0.000 0.787 238 P CB 0.069 31.199 31.700 -0.950 0.000 0.788 239 T N 0.387 114.779 114.554 -0.270 0.000 2.767 239 T HA 0.212 4.562 4.350 0.000 0.000 0.284 239 T C -0.780 173.993 174.700 0.122 0.000 0.973 239 T CA -0.457 61.637 62.100 -0.010 0.000 0.996 239 T CB 0.030 68.973 68.868 0.124 0.000 0.927 239 T HN -0.070 nan 8.240 nan 0.000 0.456 240 Y N 5.259 125.551 120.300 -0.013 0.000 2.810 240 Y HA 0.196 4.746 4.550 -0.000 0.000 0.332 240 Y C 0.412 176.354 175.900 0.070 0.000 1.243 240 Y CA 0.205 58.311 58.100 0.010 0.000 1.537 240 Y CB 0.387 38.853 38.460 0.010 0.000 1.265 240 Y HN 0.337 nan 8.280 nan 0.000 0.572 241 K N 7.715 127.725 120.400 -0.650 0.000 2.535 241 K HA 0.159 4.479 4.320 0.000 0.000 0.250 241 K C -2.378 173.802 176.600 -0.700 0.000 0.948 241 K CA -0.732 55.213 56.287 -0.569 0.000 0.796 241 K CB 0.897 33.273 32.500 -0.206 0.000 1.216 241 K HN 0.753 nan 8.250 nan 0.000 0.432 242 Y N 4.139 124.087 120.300 -0.588 0.000 2.359 242 Y HA 0.381 4.931 4.550 -0.000 0.000 0.334 242 Y C -0.567 175.274 175.900 -0.099 0.000 1.058 242 Y CA -0.105 57.830 58.100 -0.275 0.000 1.244 242 Y CB 0.779 39.215 38.460 -0.039 0.000 1.187 242 Y HN 0.369 nan 8.280 nan 0.000 0.510 243 V N 4.423 123.816 119.914 -0.870 0.000 2.876 243 V HA 0.431 4.551 4.120 0.000 0.000 0.312 243 V C -0.701 174.919 176.094 -0.790 0.000 1.085 243 V CA -1.022 60.918 62.300 -0.599 0.000 0.945 243 V CB 1.805 33.522 31.823 -0.177 0.000 1.017 243 V HN 0.839 nan 8.190 nan 0.000 0.428 244 D N 3.126 123.298 120.400 -0.380 0.000 2.339 244 D HA 0.120 4.760 4.640 0.000 0.000 0.245 244 D C 1.160 177.452 176.300 -0.013 0.000 1.115 244 D CA -0.382 53.526 54.000 -0.154 0.000 0.917 244 D CB 2.485 43.365 40.800 0.133 0.000 1.192 244 D HN 0.694 nan 8.370 nan 0.000 0.428 245 I N 1.577 122.179 120.570 0.053 0.000 2.208 245 I HA -0.284 3.886 4.170 0.000 0.000 0.245 245 I C 1.894 178.061 176.117 0.083 0.000 1.097 245 I CA 1.195 62.537 61.300 0.069 0.000 1.363 245 I CB -0.188 37.799 38.000 -0.021 0.000 1.051 245 I HN 0.510 nan 8.210 nan 0.000 0.413 246 N N -0.669 118.065 118.700 0.057 0.000 2.467 246 N HA -0.129 4.611 4.740 0.000 0.000 0.184 246 N C 1.406 176.951 175.510 0.057 0.000 1.106 246 N CA 0.808 53.891 53.050 0.055 0.000 0.892 246 N CB 0.203 38.709 38.487 0.032 0.000 0.969 246 N HN 0.269 nan 8.380 nan 0.000 0.454 247 T N -0.092 114.496 114.554 0.056 0.000 3.129 247 T HA 0.031 4.381 4.350 0.000 0.000 0.251 247 T C 0.005 174.722 174.700 0.028 0.000 1.117 247 T CA -0.299 61.817 62.100 0.026 0.000 1.034 247 T CB -0.372 68.499 68.868 0.006 0.000 0.968 247 T HN 0.194 nan 8.240 nan 0.000 0.526 248 F N 2.660 122.600 119.950 -0.016 0.000 2.484 248 F HA 0.595 5.122 4.527 -0.000 0.000 0.360 248 F C 0.105 175.895 175.800 -0.016 0.000 1.101 248 F CA -0.690 57.306 58.000 -0.008 0.000 1.251 248 F CB 0.441 39.500 39.000 0.100 0.000 1.132 248 F HN -0.132 nan 8.300 nan 0.000 0.570 249 R N 4.387 124.105 120.500 -1.304 0.000 2.740 249 R HA 0.511 4.852 4.340 0.000 0.000 0.273 249 R C -1.430 174.211 176.300 -1.098 0.000 0.998 249 R CA -0.828 54.627 56.100 -1.075 0.000 0.900 249 R CB 1.544 31.562 30.300 -0.471 0.000 1.223 249 R HN 0.775 nan 8.270 nan 0.000 0.466 250 L N 2.065 122.867 121.223 -0.701 0.000 2.485 250 L HA 0.195 4.535 4.340 0.000 0.000 0.275 250 L C 0.419 177.140 176.870 -0.247 0.000 1.207 250 L CA 0.118 54.719 54.840 -0.398 0.000 0.855 250 L CB 0.838 42.707 42.059 -0.316 0.000 1.114 250 L HN 0.764 nan 8.230 nan 0.000 0.485 251 S N 2.024 117.641 115.700 -0.137 0.000 2.601 251 S HA 0.335 4.805 4.470 0.000 0.000 0.271 251 S C 0.978 175.561 174.600 -0.029 0.000 1.305 251 S CA -0.258 57.895 58.200 -0.077 0.000 1.022 251 S CB 1.736 64.912 63.200 -0.040 0.000 0.940 251 S HN 0.695 nan 8.310 nan 0.000 0.525 252 A N 1.358 124.164 122.820 -0.024 0.000 2.070 252 A HA -0.067 4.253 4.320 0.000 0.000 0.220 252 A C 1.724 179.325 177.584 0.028 0.000 1.159 252 A CA 1.764 53.799 52.037 -0.003 0.000 0.656 252 A CB -1.178 17.818 19.000 -0.007 0.000 0.800 252 A HN 1.009 nan 8.150 nan 0.000 0.453 253 D N -0.136 120.284 120.400 0.033 0.000 2.218 253 D HA -0.151 4.489 4.640 0.000 0.000 0.204 253 D C 1.257 177.613 176.300 0.094 0.000 0.976 253 D CA 1.563 55.597 54.000 0.056 0.000 0.853 253 D CB -0.098 40.733 40.800 0.052 0.000 0.939 253 D HN 0.415 nan 8.370 nan 0.000 0.481 254 D N -0.406 120.059 120.400 0.109 0.000 2.162 254 D HA -0.007 4.633 4.640 0.000 0.000 0.205 254 D C 2.277 178.717 176.300 0.234 0.000 0.964 254 D CA 0.288 54.411 54.000 0.205 0.000 0.847 254 D CB 0.068 40.986 40.800 0.197 0.000 0.988 254 D HN 0.330 nan 8.370 nan 0.000 0.480 255 I N 1.661 122.312 120.570 0.136 0.000 2.286 255 I HA -0.237 3.933 4.170 0.000 0.000 0.248 255 I C 2.682 178.879 176.117 0.134 0.000 1.115 255 I CA 0.904 62.285 61.300 0.135 0.000 1.392 255 I CB -0.215 37.819 38.000 0.056 0.000 1.065 255 I HN 0.023 nan 8.210 nan 0.000 0.418 256 R N 1.314 121.875 120.500 0.101 0.000 2.062 256 R HA -0.038 4.302 4.340 0.000 0.000 0.226 256 R C 2.302 178.657 176.300 0.092 0.000 1.125 256 R CA 1.414 57.564 56.100 0.082 0.000 0.966 256 R CB -1.130 29.203 30.300 0.057 0.000 0.861 256 R HN 0.207 nan 8.270 nan 0.000 0.433 257 G N 2.096 110.958 108.800 0.102 0.000 2.631 257 G HA2 -0.363 3.598 3.960 0.000 0.000 0.219 257 G HA3 -0.363 3.598 3.960 0.000 0.000 0.219 257 G C 1.370 176.335 174.900 0.109 0.000 1.214 257 G CA 1.268 46.422 45.100 0.090 0.000 0.785 257 G HN 0.361 nan 8.290 nan 0.000 0.596 258 I N 0.524 121.203 120.570 0.181 0.000 2.286 258 I HA -0.123 4.048 4.170 0.000 0.000 0.248 258 I C 2.853 179.115 176.117 0.240 0.000 1.115 258 I CA 1.692 63.124 61.300 0.221 0.000 1.392 258 I CB -0.300 37.906 38.000 0.344 0.000 1.065 258 I HN 0.300 nan 8.210 nan 0.000 0.418 259 Q N -0.434 119.478 119.800 0.187 0.000 2.124 259 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 259 Q C 2.286 178.341 176.000 0.091 0.000 0.977 259 Q CA 1.836 57.724 55.803 0.142 0.000 0.850 259 Q CB -0.265 28.537 28.738 0.107 0.000 0.901 259 Q HN 0.637 nan 8.270 nan 0.000 0.429 260 S N -0.468 115.272 115.700 0.065 0.000 2.537 260 S HA -0.056 4.414 4.470 0.000 0.000 0.240 260 S C 1.492 176.079 174.600 -0.021 0.000 0.981 260 S CA 0.605 58.819 58.200 0.022 0.000 0.948 260 S CB -0.034 63.177 63.200 0.018 0.000 0.759 260 S HN 0.333 nan 8.310 nan 0.000 0.531 261 L N -1.780 119.432 121.223 -0.019 0.000 2.425 261 L HA 0.346 4.686 4.340 0.000 0.000 0.215 261 L C 1.319 177.972 176.870 -0.362 0.000 1.065 261 L CA 0.465 55.175 54.840 -0.216 0.000 0.842 261 L CB -0.031 41.835 42.059 -0.323 0.000 1.033 261 L HN 0.279 nan 8.230 nan 0.000 0.474 262 Y N -0.896 119.427 120.300 0.039 0.000 2.527 262 Y HA 0.370 4.920 4.550 0.001 0.000 0.247 262 Y C 1.630 177.549 175.900 0.030 0.000 1.138 262 Y CA 0.352 58.480 58.100 0.047 0.000 1.228 262 Y CB 1.318 39.810 38.460 0.054 0.000 1.252 262 Y HN 0.138 nan 8.280 nan 0.000 0.531 263 G N 0.208 109.095 108.800 0.146 0.000 2.383 263 G HA2 -0.284 3.677 3.960 0.000 0.000 0.229 263 G HA3 -0.284 3.677 3.960 0.000 0.000 0.229 263 G C -0.232 174.717 174.900 0.082 0.000 1.089 263 G CA 0.129 45.286 45.100 0.095 0.000 0.640 263 G HN 0.331 nan 8.290 nan 0.000 0.510 264 D N -0.276 120.177 120.400 0.088 0.000 10.325 264 D HA -0.049 4.591 4.640 0.000 0.000 0.287 264 D C -2.614 173.696 176.300 0.017 0.000 2.942 264 D CA 0.551 54.583 54.000 0.054 0.000 2.771 264 D CB -0.457 40.370 40.800 0.045 0.000 1.107 264 D HN 0.392 nan 8.370 nan 0.000 0.842 265 P HA 0.488 nan 4.420 nan 0.000 0.289 265 P C -0.674 176.620 177.300 -0.010 0.000 1.299 265 P CA -0.180 62.903 63.100 -0.029 0.000 0.766 265 P CB 0.490 32.175 31.700 -0.026 0.000 1.226 266 K N -0.704 119.688 120.400 -0.013 0.000 2.142 266 K HA 0.205 4.525 4.320 0.000 0.000 0.290 266 K C -1.257 175.337 176.600 -0.010 0.000 1.781 266 K CA 0.055 56.326 56.287 -0.027 0.000 0.852 266 K CB -0.607 31.848 32.500 -0.077 0.000 1.396 266 K HN 0.731 nan 8.250 nan 0.000 0.398 267 E N 1.260 121.461 120.200 0.002 0.000 2.375 267 E HA 0.094 4.444 4.350 0.000 0.000 0.280 267 E C -1.651 174.955 176.600 0.009 0.000 1.219 267 E CA -0.386 56.018 56.400 0.006 0.000 0.973 267 E CB 0.654 30.357 29.700 0.005 0.000 1.166 267 E HN 0.269 nan 8.360 nan 0.000 0.416 268 N N 0.000 118.706 118.700 0.010 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.056 53.050 0.011 0.000 0.885 268 N CB 0.000 38.493 38.487 0.010 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667