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 2wo9_1_D DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGDP 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 106 G C 0.000 174.825 174.900 -0.125 0.000 0.946 106 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 107 P HA 0.518 nan 4.420 nan 0.000 0.271 107 P C -0.227 176.942 177.300 -0.218 0.000 1.218 107 P CA -0.330 62.667 63.100 -0.170 0.000 0.780 107 P CB 1.338 32.924 31.700 -0.190 0.000 0.901 108 V N -2.159 117.633 119.914 -0.205 0.000 3.141 108 V HA 0.561 4.682 4.120 0.002 0.000 0.312 108 V C -1.103 174.935 176.094 -0.093 0.000 1.157 108 V CA -1.495 60.704 62.300 -0.168 0.000 1.041 108 V CB 1.282 32.969 31.823 -0.227 0.000 1.071 108 V HN 0.466 nan 8.190 nan 0.000 0.441 109 W N 1.153 122.632 121.300 0.299 0.000 2.303 109 W HA 0.478 5.138 4.660 0.001 0.000 0.318 109 W C 1.283 177.936 176.519 0.222 0.000 1.362 109 W CA -0.520 56.973 57.345 0.247 0.000 1.234 109 W CB 0.518 30.127 29.460 0.249 0.000 1.248 109 W HN 0.395 nan 8.180 nan 0.000 0.546 110 R N 3.727 124.435 120.500 0.346 0.000 2.788 110 R HA 0.048 4.389 4.340 0.002 0.000 0.264 110 R C -0.310 176.082 176.300 0.152 0.000 1.267 110 R CA 0.199 56.416 56.100 0.194 0.000 1.213 110 R CB -0.772 29.599 30.300 0.119 0.000 1.256 110 R HN 0.601 nan 8.270 nan 0.000 0.556 111 K N -3.000 117.525 120.400 0.208 0.000 2.625 111 K HA 0.221 4.542 4.320 0.002 0.000 0.284 111 K C -0.461 176.235 176.600 0.159 0.000 0.984 111 K CA -0.814 55.518 56.287 0.075 0.000 0.865 111 K CB 0.641 33.196 32.500 0.092 0.000 1.468 111 K HN -0.025 nan 8.250 nan 0.000 0.407 112 H N -0.521 118.589 119.070 0.067 0.000 2.592 112 H HA 0.062 4.619 4.556 0.001 0.000 0.265 112 H C -0.659 174.601 175.328 -0.113 0.000 0.955 112 H CA -0.146 55.887 56.048 -0.026 0.000 1.175 112 H CB 0.373 30.132 29.762 -0.005 0.000 1.433 112 H HN 0.422 nan 8.280 nan 0.000 0.537 113 Y N 2.030 122.287 120.300 -0.072 0.000 2.454 113 Y HA 0.330 4.881 4.550 0.001 0.000 0.345 113 Y C -0.857 174.921 175.900 -0.205 0.000 0.970 113 Y CA -0.815 57.194 58.100 -0.152 0.000 1.204 113 Y CB -0.052 38.350 38.460 -0.097 0.000 1.122 113 Y HN -0.024 nan 8.280 nan 0.000 0.514 114 I N 5.341 125.585 120.570 -0.544 0.000 2.474 114 I HA 0.375 4.546 4.170 0.002 0.000 0.294 114 I C -0.144 175.709 176.117 -0.439 0.000 1.005 114 I CA -0.826 60.188 61.300 -0.477 0.000 1.113 114 I CB 2.245 39.942 38.000 -0.505 0.000 1.289 114 I HN 0.530 nan 8.210 nan 0.000 0.436 115 T N 2.206 116.568 114.554 -0.320 0.000 2.925 115 T HA 0.687 5.038 4.350 0.002 0.000 0.285 115 T C -0.752 173.871 174.700 -0.128 0.000 1.021 115 T CA -0.582 61.366 62.100 -0.254 0.000 1.042 115 T CB 1.529 70.289 68.868 -0.180 0.000 1.037 115 T HN 0.532 nan 8.240 nan 0.000 0.481 116 Y N -0.473 119.674 120.300 -0.254 0.000 2.609 116 Y HA 0.839 5.390 4.550 0.001 0.000 0.342 116 Y C -0.597 175.256 175.900 -0.078 0.000 1.058 116 Y CA -1.607 56.397 58.100 -0.160 0.000 1.055 116 Y CB 1.794 40.121 38.460 -0.223 0.000 1.292 116 Y HN 0.967 nan 8.280 nan 0.000 0.476 117 R N 2.595 123.174 120.500 0.132 0.000 2.604 117 R HA 0.597 4.938 4.340 0.002 0.000 0.281 117 R C -2.073 174.304 176.300 0.128 0.000 1.020 117 R CA -0.735 55.393 56.100 0.047 0.000 0.899 117 R CB 1.616 31.929 30.300 0.021 0.000 1.205 117 R HN 0.946 nan 8.270 nan 0.000 0.450 118 I N 4.534 125.148 120.570 0.073 0.000 2.301 118 I HA 0.058 4.229 4.170 0.002 0.000 0.292 118 I C 1.076 177.166 176.117 -0.046 0.000 1.046 118 I CA -0.282 60.999 61.300 -0.030 0.000 1.282 118 I CB 1.245 39.119 38.000 -0.210 0.000 1.409 118 I HN 0.763 nan 8.210 nan 0.000 0.484 119 N N 5.640 124.336 118.700 -0.006 0.000 2.084 119 N HA -0.135 4.606 4.740 0.002 0.000 0.190 119 N C 0.136 175.672 175.510 0.043 0.000 1.030 119 N CA 1.279 54.350 53.050 0.035 0.000 0.849 119 N CB 0.284 38.804 38.487 0.054 0.000 1.012 119 N HN 0.794 nan 8.380 nan 0.000 0.423 120 N N -2.248 116.462 118.700 0.016 0.000 2.823 120 N HA 0.069 4.810 4.740 0.002 0.000 0.251 120 N C -1.933 173.586 175.510 0.014 0.000 1.392 120 N CA -0.563 52.540 53.050 0.089 0.000 0.864 120 N CB 0.498 39.062 38.487 0.130 0.000 1.481 120 N HN -0.051 nan 8.380 nan 0.000 0.508 121 Y N -0.126 120.199 120.300 0.042 0.000 2.341 121 Y HA 0.334 4.885 4.550 0.002 0.000 0.338 121 Y C 1.010 176.686 175.900 -0.373 0.000 0.965 121 Y CA -0.533 57.482 58.100 -0.142 0.000 1.108 121 Y CB 1.894 40.287 38.460 -0.112 0.000 1.180 121 Y HN 0.584 nan 8.280 nan 0.000 0.458 122 T N 5.662 119.685 114.554 -0.884 0.000 2.933 122 T HA 0.020 4.371 4.350 0.002 0.000 0.306 122 T C -1.428 173.100 174.700 -0.287 0.000 1.045 122 T CA -1.002 60.687 62.100 -0.685 0.000 1.143 122 T CB 0.497 68.756 68.868 -1.016 0.000 1.003 122 T HN 0.495 nan 8.240 nan 0.000 0.540 123 P HA 0.074 nan 4.420 nan 0.000 0.242 123 P C 0.495 177.724 177.300 -0.118 0.000 1.197 123 P CA 0.366 63.413 63.100 -0.089 0.000 0.765 123 P CB 0.227 31.911 31.700 -0.028 0.000 0.936 124 D N -0.555 119.727 120.400 -0.197 0.000 2.224 124 D HA 0.031 4.672 4.640 0.002 0.000 0.205 124 D C 1.059 177.175 176.300 -0.307 0.000 0.965 124 D CA 1.142 54.925 54.000 -0.362 0.000 0.852 124 D CB -0.007 40.488 40.800 -0.508 0.000 0.947 124 D HN 0.289 nan 8.370 nan 0.000 0.494 125 M N 0.090 119.571 119.600 -0.198 0.000 2.619 125 M HA 0.224 4.705 4.480 0.002 0.000 0.297 125 M C -0.582 175.664 176.300 -0.090 0.000 1.229 125 M CA -1.186 54.040 55.300 -0.124 0.000 0.860 125 M CB 2.279 34.822 32.600 -0.095 0.000 1.741 125 M HN -0.259 nan 8.290 nan 0.000 0.462 126 N N 0.522 119.185 118.700 -0.063 0.000 2.444 126 N HA 0.202 4.943 4.740 0.002 0.000 0.255 126 N C 0.130 175.599 175.510 -0.068 0.000 1.255 126 N CA -0.175 52.834 53.050 -0.069 0.000 0.933 126 N CB 0.700 39.153 38.487 -0.056 0.000 1.143 126 N HN 0.580 nan 8.380 nan 0.000 0.453 127 R N 0.235 120.647 120.500 -0.148 0.000 2.091 127 R HA -0.209 4.132 4.340 0.002 0.000 0.238 127 R C 1.655 177.928 176.300 -0.046 0.000 1.136 127 R CA 1.784 57.736 56.100 -0.248 0.000 0.959 127 R CB -0.361 29.598 30.300 -0.567 0.000 0.856 127 R HN 0.844 nan 8.270 nan 0.000 0.437 128 E N 0.844 121.019 120.200 -0.041 0.000 2.085 128 E HA -0.225 4.126 4.350 0.002 0.000 0.194 128 E C 1.122 177.766 176.600 0.073 0.000 0.994 128 E CA 1.681 58.092 56.400 0.018 0.000 0.801 128 E CB 0.073 29.763 29.700 -0.017 0.000 0.743 128 E HN 0.246 nan 8.360 nan 0.000 0.453 129 D N -0.145 120.280 120.400 0.042 0.000 2.144 129 D HA -0.116 4.525 4.640 0.002 0.000 0.200 129 D C 2.054 178.428 176.300 0.123 0.000 0.978 129 D CA 0.804 54.843 54.000 0.064 0.000 0.833 129 D CB -0.100 40.702 40.800 0.003 0.000 0.961 129 D HN 0.113 nan 8.370 nan 0.000 0.470 130 V N 1.461 121.449 119.914 0.123 0.000 2.270 130 V HA -0.211 3.910 4.120 0.002 0.000 0.245 130 V C 1.900 178.107 176.094 0.189 0.000 1.043 130 V CA 1.662 64.049 62.300 0.144 0.000 1.014 130 V CB -0.437 31.520 31.823 0.224 0.000 0.645 130 V HN 0.041 nan 8.190 nan 0.000 0.447 131 D N -0.882 119.680 120.400 0.271 0.000 2.133 131 D HA -0.247 4.394 4.640 0.002 0.000 0.192 131 D C 1.922 178.354 176.300 0.220 0.000 1.001 131 D CA 1.895 56.051 54.000 0.260 0.000 0.844 131 D CB -0.360 40.587 40.800 0.244 0.000 0.944 131 D HN 0.592 nan 8.370 nan 0.000 0.447 132 Y N 1.149 121.500 120.300 0.085 0.000 2.163 132 Y HA -0.135 4.416 4.550 0.002 0.000 0.288 132 Y C 2.250 178.179 175.900 0.049 0.000 1.136 132 Y CA 1.740 59.871 58.100 0.053 0.000 1.147 132 Y CB -0.410 38.057 38.460 0.011 0.000 0.987 132 Y HN -0.043 nan 8.280 nan 0.000 0.509 133 A N 0.492 123.368 122.820 0.094 0.000 1.877 133 A HA -0.170 4.151 4.320 0.002 0.000 0.216 133 A C 2.136 179.725 177.584 0.009 0.000 1.186 133 A CA 1.968 54.036 52.037 0.051 0.000 0.620 133 A CB -0.931 18.132 19.000 0.105 0.000 0.822 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 I N -0.447 120.111 120.570 -0.019 0.000 2.252 134 I HA -0.168 4.003 4.170 0.002 0.000 0.245 134 I C 2.520 178.636 176.117 -0.003 0.000 1.102 134 I CA 1.672 62.926 61.300 -0.077 0.000 1.385 134 I CB -1.276 36.704 38.000 -0.034 0.000 1.064 134 I HN 0.451 nan 8.210 nan 0.000 0.414 135 R N 1.154 121.698 120.500 0.073 0.000 2.081 135 R HA -0.170 4.171 4.340 0.002 0.000 0.235 135 R C 2.235 178.548 176.300 0.022 0.000 1.131 135 R CA 1.316 57.490 56.100 0.123 0.000 0.960 135 R CB 0.076 30.440 30.300 0.106 0.000 0.856 135 R HN 0.152 nan 8.270 nan 0.000 0.436 136 K N 0.114 120.428 120.400 -0.144 0.000 2.148 136 K HA -0.037 4.284 4.320 0.002 0.000 0.204 136 K C 1.957 178.617 176.600 0.099 0.000 1.050 136 K CA 1.212 57.415 56.287 -0.140 0.000 0.942 136 K CB -0.245 31.963 32.500 -0.487 0.000 0.724 136 K HN 0.269 nan 8.250 nan 0.000 0.446 137 A N 0.547 123.406 122.820 0.065 0.000 1.933 137 A HA -0.112 4.209 4.320 0.002 0.000 0.218 137 A C 2.032 179.460 177.584 -0.260 0.000 1.175 137 A CA 1.123 53.045 52.037 -0.192 0.000 0.628 137 A CB -0.647 18.119 19.000 -0.390 0.000 0.814 137 A HN 0.165 nan 8.150 nan 0.000 0.444 138 F N -0.093 119.727 119.950 -0.217 0.000 2.186 138 F HA -0.157 4.371 4.527 0.001 0.000 0.299 138 F C 2.583 178.352 175.800 -0.052 0.000 1.090 138 F CA 1.698 59.501 58.000 -0.329 0.000 1.307 138 F CB -0.442 38.227 39.000 -0.551 0.000 1.019 138 F HN 0.345 nan 8.300 nan 0.000 0.489 139 Q N 0.298 120.205 119.800 0.180 0.000 2.135 139 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 139 Q C 2.254 178.314 176.000 0.101 0.000 0.981 139 Q CA 1.685 57.585 55.803 0.162 0.000 0.856 139 Q CB -0.202 28.589 28.738 0.088 0.000 0.902 139 Q HN 0.279 nan 8.270 nan 0.000 0.425 140 V N -0.246 119.658 119.914 -0.017 0.000 2.324 140 V HA -0.285 3.836 4.120 0.002 0.000 0.250 140 V C 1.565 177.541 176.094 -0.197 0.000 1.060 140 V CA 2.164 64.365 62.300 -0.165 0.000 1.042 140 V CB -0.592 30.994 31.823 -0.395 0.000 0.650 140 V HN 0.526 nan 8.190 nan 0.000 0.450 141 W N 0.133 121.490 121.300 0.095 0.000 2.494 141 W HA -0.083 4.578 4.660 0.001 0.000 0.286 141 W C 2.849 179.502 176.519 0.223 0.000 1.218 141 W CA 0.940 58.367 57.345 0.137 0.000 1.313 141 W CB -0.528 28.986 29.460 0.089 0.000 1.105 141 W HN 0.298 nan 8.180 nan 0.000 0.561 142 S N 0.263 116.277 115.700 0.522 0.000 2.423 142 S HA -0.181 4.290 4.470 0.002 0.000 0.231 142 S C 1.525 176.232 174.600 0.179 0.000 1.014 142 S CA 1.211 59.615 58.200 0.341 0.000 0.965 142 S CB -0.718 62.692 63.200 0.350 0.000 0.785 142 S HN 0.203 nan 8.310 nan 0.000 0.495 143 N N 1.874 120.667 118.700 0.154 0.000 2.348 143 N HA -0.060 4.681 4.740 0.002 0.000 0.185 143 N C 1.451 177.011 175.510 0.084 0.000 1.019 143 N CA 1.543 54.648 53.050 0.091 0.000 0.880 143 N CB -0.291 38.231 38.487 0.058 0.000 0.965 143 N HN 0.700 nan 8.380 nan 0.000 0.437 144 V N -3.731 116.256 119.914 0.121 0.000 3.253 144 V HA 0.371 4.492 4.120 0.002 0.000 0.320 144 V C 0.415 176.586 176.094 0.129 0.000 1.442 144 V CA 0.005 62.375 62.300 0.117 0.000 1.097 144 V CB -0.057 31.843 31.823 0.128 0.000 1.008 144 V HN 0.168 nan 8.190 nan 0.000 0.463 145 T N -3.223 111.397 114.554 0.109 0.000 2.778 145 T HA 0.614 4.965 4.350 0.002 0.000 0.293 145 T C -2.837 171.840 174.700 -0.039 0.000 1.144 145 T CA -1.106 61.025 62.100 0.051 0.000 1.010 145 T CB 1.891 70.789 68.868 0.051 0.000 1.325 145 T HN -0.004 nan 8.240 nan 0.000 0.515 146 P HA 0.320 nan 4.420 nan 0.000 0.261 146 P C -0.019 177.124 177.300 -0.262 0.000 1.352 146 P CA -0.289 62.698 63.100 -0.189 0.000 0.891 146 P CB -0.129 31.424 31.700 -0.245 0.000 1.383 147 L N 0.551 121.583 121.223 -0.318 0.000 2.417 147 L HA 0.259 4.600 4.340 0.002 0.000 0.268 147 L C 0.869 177.395 176.870 -0.573 0.000 1.158 147 L CA -0.046 54.502 54.840 -0.487 0.000 0.819 147 L CB 0.293 41.946 42.059 -0.676 0.000 1.112 147 L HN -0.222 nan 8.230 nan 0.000 0.458 148 K N 3.044 123.035 120.400 -0.681 0.000 2.324 148 K HA 0.561 4.882 4.320 0.002 0.000 0.253 148 K C -1.214 174.847 176.600 -0.898 0.000 0.932 148 K CA -0.449 55.499 56.287 -0.564 0.000 0.799 148 K CB 2.049 34.410 32.500 -0.232 0.000 1.154 148 K HN 0.181 nan 8.250 nan 0.000 0.425 149 F N 0.342 120.140 119.950 -0.253 0.000 2.477 149 F HA 0.347 4.875 4.527 0.002 0.000 0.335 149 F C 0.157 175.775 175.800 -0.303 0.000 1.130 149 F CA -0.581 57.205 58.000 -0.356 0.000 0.948 149 F CB 2.075 40.832 39.000 -0.404 0.000 1.154 149 F HN 0.193 nan 8.300 nan 0.000 0.439 150 S N 2.702 118.244 115.700 -0.263 0.000 2.519 150 S HA 0.361 4.832 4.470 0.002 0.000 0.309 150 S C -0.598 173.637 174.600 -0.608 0.000 1.100 150 S CA -1.022 56.978 58.200 -0.333 0.000 1.059 150 S CB 1.674 64.662 63.200 -0.353 0.000 1.008 150 S HN 0.551 nan 8.310 nan 0.000 0.478 151 K N 3.846 123.778 120.400 -0.779 0.000 2.322 151 K HA 0.459 4.780 4.320 0.002 0.000 0.283 151 K C -0.420 175.903 176.600 -0.462 0.000 1.042 151 K CA -0.301 55.361 56.287 -1.042 0.000 0.958 151 K CB 0.198 32.241 32.500 -0.760 0.000 0.984 151 K HN 0.734 nan 8.250 nan 0.000 0.473 152 I N 0.794 121.144 120.570 -0.367 0.000 2.785 152 I HA 0.405 4.576 4.170 0.002 0.000 0.302 152 I C -0.453 175.597 176.117 -0.111 0.000 1.069 152 I CA -0.976 60.219 61.300 -0.175 0.000 1.045 152 I CB 2.243 40.166 38.000 -0.128 0.000 1.236 152 I HN 0.493 nan 8.210 nan 0.000 0.429 153 N N 1.479 120.147 118.700 -0.053 0.000 2.177 153 N HA 0.169 4.910 4.740 0.002 0.000 0.218 153 N C -0.320 175.192 175.510 0.003 0.000 1.182 153 N CA 0.161 53.205 53.050 -0.011 0.000 0.882 153 N CB 1.326 39.817 38.487 0.007 0.000 1.052 153 N HN 0.775 nan 8.380 nan 0.000 0.519 154 T N -0.869 113.681 114.554 -0.007 0.000 2.889 154 T HA 0.574 4.926 4.350 0.002 0.000 0.315 154 T C -0.378 174.322 174.700 -0.000 0.000 1.291 154 T CA 0.288 62.389 62.100 0.002 0.000 1.028 154 T CB 1.435 70.305 68.868 0.003 0.000 1.235 154 T HN 0.381 nan 8.240 nan 0.000 0.491 155 G N 2.728 111.533 108.800 0.008 0.000 2.728 155 G HA2 -0.090 3.871 3.960 0.002 0.000 0.294 155 G HA3 -0.090 3.871 3.960 0.002 0.000 0.294 155 G C -0.609 174.300 174.900 0.014 0.000 1.342 155 G CA -0.320 44.786 45.100 0.010 0.000 0.866 155 G HN 0.883 nan 8.290 nan 0.000 0.534 156 M N 1.200 120.811 119.600 0.018 0.000 2.080 156 M HA 0.582 5.063 4.480 0.002 0.000 0.350 156 M C 0.724 177.038 176.300 0.023 0.000 1.173 156 M CA -0.089 55.227 55.300 0.028 0.000 1.052 156 M CB 1.432 34.053 32.600 0.035 0.000 1.577 156 M HN 1.147 nan 8.290 nan 0.000 0.455 157 A N 2.263 125.097 122.820 0.024 0.000 2.272 157 A HA 0.278 4.599 4.320 0.002 0.000 0.275 157 A C 0.578 178.175 177.584 0.021 0.000 1.096 157 A CA -0.600 51.441 52.037 0.005 0.000 0.822 157 A CB 0.453 19.456 19.000 0.005 0.000 1.088 157 A HN 0.865 nan 8.150 nan 0.000 0.495 158 D N -0.229 120.140 120.400 -0.050 0.000 2.117 158 D HA -0.013 4.629 4.640 0.002 0.000 0.198 158 D C 0.213 176.546 176.300 0.055 0.000 0.982 158 D CA 1.620 55.561 54.000 -0.099 0.000 0.828 158 D CB 0.004 40.478 40.800 -0.544 0.000 0.967 158 D HN 0.478 nan 8.370 nan 0.000 0.464 159 I N 1.386 121.992 120.570 0.060 0.000 2.410 159 I HA 0.174 4.345 4.170 0.002 0.000 0.286 159 I C -0.846 175.397 176.117 0.210 0.000 1.009 159 I CA -0.865 60.552 61.300 0.194 0.000 1.111 159 I CB 2.312 40.462 38.000 0.250 0.000 1.262 159 I HN -0.190 nan 8.210 nan 0.000 0.443 160 L N 8.271 129.613 121.223 0.199 0.000 2.282 160 L HA 0.506 4.847 4.340 0.002 0.000 0.288 160 L C -0.517 176.478 176.870 0.209 0.000 1.033 160 L CA -0.316 54.635 54.840 0.186 0.000 0.807 160 L CB 1.586 43.742 42.059 0.162 0.000 1.209 160 L HN 0.279 nan 8.230 nan 0.000 0.423 161 V N 6.134 126.155 119.914 0.178 0.000 2.407 161 V HA 0.514 4.635 4.120 0.002 0.000 0.278 161 V C -0.283 175.844 176.094 0.055 0.000 1.037 161 V CA -0.485 61.894 62.300 0.132 0.000 0.900 161 V CB 1.524 33.376 31.823 0.049 0.000 0.983 161 V HN 0.541 nan 8.190 nan 0.000 0.459 162 V N 5.457 125.414 119.914 0.072 0.000 2.656 162 V HA 0.531 4.652 4.120 0.002 0.000 0.307 162 V C -0.804 175.189 176.094 -0.168 0.000 1.051 162 V CA -0.673 61.622 62.300 -0.009 0.000 0.893 162 V CB 1.964 33.764 31.823 -0.038 0.000 0.999 162 V HN 0.647 nan 8.190 nan 0.000 0.426 163 F N 2.932 122.882 119.950 0.001 0.000 2.404 163 F HA 0.826 5.355 4.527 0.002 0.000 0.354 163 F C 0.486 176.287 175.800 0.001 0.000 1.122 163 F CA -0.149 57.850 58.000 -0.001 0.000 1.080 163 F CB 1.805 40.766 39.000 -0.065 0.000 1.131 163 F HN 0.655 nan 8.300 nan 0.000 0.471 164 A N 4.092 127.001 122.820 0.149 0.000 2.606 164 A HA 0.870 5.191 4.320 0.002 0.000 0.293 164 A C -1.156 176.531 177.584 0.171 0.000 1.082 164 A CA -1.099 50.984 52.037 0.077 0.000 0.685 164 A CB 1.822 20.729 19.000 -0.155 0.000 1.284 164 A HN 0.824 nan 8.150 nan 0.000 0.408 165 R N 0.689 121.307 120.500 0.196 0.000 2.832 165 R HA 0.822 5.163 4.340 0.002 0.000 0.271 165 R C 0.678 177.167 176.300 0.315 0.000 0.996 165 R CA -0.066 56.192 56.100 0.263 0.000 0.977 165 R CB 0.977 31.386 30.300 0.180 0.000 1.168 165 R HN 2.381 nan 8.270 nan 0.000 0.482 166 G N 1.000 110.012 108.800 0.353 0.000 2.614 166 G HA2 -0.310 3.651 3.960 0.002 0.000 0.303 166 G HA3 -0.310 3.651 3.960 0.002 0.000 0.303 166 G C -0.085 175.009 174.900 0.324 0.000 1.270 166 G CA 0.173 45.449 45.100 0.293 0.000 0.988 166 G HN 1.096 nan 8.290 nan 0.000 0.551 167 A N 1.229 124.159 122.820 0.183 0.000 2.404 167 A HA 0.567 4.888 4.320 0.002 0.000 0.273 167 A C 0.779 178.425 177.584 0.104 0.000 1.144 167 A CA 0.952 53.034 52.037 0.076 0.000 0.806 167 A CB -0.202 18.808 19.000 0.016 0.000 1.080 167 A HN 1.707 nan 8.150 nan 0.000 0.509 168 H N 2.045 121.101 119.070 -0.023 0.000 2.665 168 H HA 0.373 4.930 4.556 0.002 0.000 0.248 168 H C 0.755 176.034 175.328 -0.083 0.000 1.175 168 H CA 0.159 56.184 56.048 -0.037 0.000 0.952 168 H CB -0.411 29.337 29.762 -0.023 0.000 1.883 168 H HN 1.423 nan 8.280 nan 0.000 0.623 169 G N 2.656 111.274 108.800 -0.304 0.000 2.143 169 G HA2 -0.309 3.652 3.960 0.002 0.000 0.249 169 G HA3 -0.309 3.652 3.960 0.002 0.000 0.249 169 G C 0.163 174.775 174.900 -0.479 0.000 0.981 169 G CA 0.494 45.384 45.100 -0.349 0.000 0.665 169 G HN 0.615 nan 8.290 nan 0.000 0.528 170 D N -1.137 118.995 120.400 -0.447 0.000 2.571 170 D HA 0.383 5.024 4.640 0.002 0.000 0.239 170 D C 1.078 177.371 176.300 -0.011 0.000 1.267 170 D CA -0.708 53.162 54.000 -0.216 0.000 0.823 170 D CB -0.787 40.110 40.800 0.161 0.000 1.056 170 D HN 0.656 nan 8.370 nan 0.000 0.494 171 F N -0.531 119.383 119.950 -0.059 0.000 2.871 171 F HA -0.248 4.280 4.527 0.002 0.000 0.326 171 F C -0.217 175.372 175.800 -0.351 0.000 0.675 171 F CA 0.557 58.466 58.000 -0.152 0.000 1.188 171 F CB -2.300 36.622 39.000 -0.129 0.000 1.567 171 F HN 0.263 nan 8.300 nan 0.000 0.325 172 H N -0.441 118.578 119.070 -0.085 0.000 2.380 172 H HA 0.676 5.233 4.556 0.002 0.000 0.231 172 H C 0.273 175.520 175.328 -0.134 0.000 1.415 172 H CA -0.098 55.880 56.048 -0.117 0.000 1.433 172 H CB 0.430 30.017 29.762 -0.291 0.000 1.544 172 H HN 0.323 nan 8.280 nan 0.000 0.503 173 A N 1.422 124.219 122.820 -0.039 0.000 2.445 173 A HA 0.281 4.603 4.320 0.002 0.000 0.242 173 A C -0.259 177.408 177.584 0.139 0.000 1.075 173 A CA -0.104 51.939 52.037 0.010 0.000 0.777 173 A CB 0.013 19.038 19.000 0.042 0.000 1.013 173 A HN 0.389 nan 8.150 nan 0.000 0.493 174 F N 0.420 120.571 119.950 0.334 0.000 2.399 174 F HA 0.261 4.789 4.527 0.002 0.000 0.313 174 F C 1.277 177.163 175.800 0.143 0.000 1.202 174 F CA 0.188 58.318 58.000 0.217 0.000 1.192 174 F CB 0.685 39.779 39.000 0.157 0.000 1.256 174 F HN 0.665 nan 8.300 nan 0.000 0.558 175 D N -1.059 119.552 120.400 0.351 0.000 2.571 175 D HA 0.368 5.009 4.640 0.002 0.000 0.239 175 D C 0.688 177.062 176.300 0.124 0.000 1.267 175 D CA 0.260 54.377 54.000 0.194 0.000 0.823 175 D CB -0.010 40.889 40.800 0.165 0.000 1.056 175 D HN 0.771 nan 8.370 nan 0.000 0.494 176 G N 1.046 109.918 108.800 0.119 0.000 2.693 176 G HA2 -0.268 3.693 3.960 0.002 0.000 0.226 176 G HA3 -0.268 3.693 3.960 0.002 0.000 0.226 176 G C -0.445 174.463 174.900 0.012 0.000 1.354 176 G CA -0.471 44.666 45.100 0.062 0.000 0.873 176 G HN 0.517 nan 8.290 nan 0.000 0.562 177 K N 0.896 121.289 120.400 -0.012 0.000 2.484 177 K HA 0.463 4.785 4.320 0.002 0.000 0.280 177 K C 1.245 177.808 176.600 -0.061 0.000 1.013 177 K CA 1.342 57.596 56.287 -0.056 0.000 1.029 177 K CB -0.257 32.209 32.500 -0.057 0.000 0.902 177 K HN 2.565 nan 8.250 nan 0.000 0.481 178 G N 2.658 111.396 108.800 -0.102 0.000 2.642 178 G HA2 -0.010 3.951 3.960 0.002 0.000 0.231 178 G HA3 -0.010 3.951 3.960 0.002 0.000 0.231 178 G C 0.542 175.412 174.900 -0.049 0.000 1.338 178 G CA -0.358 44.687 45.100 -0.092 0.000 0.883 178 G HN 1.445 nan 8.290 nan 0.000 0.570 179 G N -0.733 108.050 108.800 -0.028 0.000 2.622 179 G HA2 -0.123 3.838 3.960 0.002 0.000 0.307 179 G HA3 -0.123 3.838 3.960 0.002 0.000 0.307 179 G C 0.697 175.610 174.900 0.021 0.000 1.226 179 G CA 0.827 45.933 45.100 0.009 0.000 0.997 179 G HN 1.781 nan 8.290 nan 0.000 0.551 180 I N 2.035 122.650 120.570 0.075 0.000 2.598 180 I HA 0.133 4.304 4.170 0.002 0.000 0.284 180 I C 1.684 177.823 176.117 0.037 0.000 1.140 180 I CA 0.027 61.397 61.300 0.116 0.000 1.420 180 I CB 0.762 38.915 38.000 0.255 0.000 1.387 180 I HN 0.413 nan 8.210 nan 0.000 0.553 181 L N 6.476 127.711 121.223 0.020 0.000 2.354 181 L HA 0.397 4.738 4.340 0.002 0.000 0.212 181 L C 0.782 177.620 176.870 -0.053 0.000 1.091 181 L CA 0.194 55.026 54.840 -0.013 0.000 0.828 181 L CB -0.148 41.966 42.059 0.092 0.000 0.973 181 L HN 0.792 nan 8.230 nan 0.000 0.461 182 A N -0.982 121.814 122.820 -0.040 0.000 2.544 182 A HA 0.586 4.907 4.320 0.002 0.000 0.291 182 A C -1.487 176.126 177.584 0.048 0.000 1.055 182 A CA -0.614 51.327 52.037 -0.160 0.000 0.651 182 A CB 0.874 19.673 19.000 -0.335 0.000 1.296 182 A HN 0.314 nan 8.150 nan 0.000 0.431 183 H N -1.250 117.850 119.070 0.051 0.000 2.981 183 H HA 0.873 5.430 4.556 0.002 0.000 0.327 183 H C -0.789 174.346 175.328 -0.323 0.000 1.342 183 H CA -0.710 55.266 56.048 -0.120 0.000 1.123 183 H CB 1.525 31.190 29.762 -0.163 0.000 1.851 183 H HN 1.924 nan 8.280 nan 0.000 0.531 184 A N 1.310 123.974 122.820 -0.260 0.000 2.574 184 A HA 0.557 4.878 4.320 0.002 0.000 0.297 184 A C -1.996 175.285 177.584 -0.504 0.000 1.062 184 A CA -0.764 51.094 52.037 -0.298 0.000 0.686 184 A CB 1.453 20.390 19.000 -0.105 0.000 1.285 184 A HN 0.406 nan 8.150 nan 0.000 0.403 185 F N 1.167 120.987 119.950 -0.216 0.000 2.399 185 F HA 0.565 5.093 4.527 0.001 0.000 0.334 185 F C 1.369 177.090 175.800 -0.132 0.000 1.097 185 F CA 0.331 58.210 58.000 -0.201 0.000 1.076 185 F CB 1.601 40.495 39.000 -0.177 0.000 1.162 185 F HN 0.764 nan 8.300 nan 0.000 0.495 186 G N 1.800 110.594 108.800 -0.009 0.000 2.634 186 G HA2 0.384 4.345 3.960 0.002 0.000 0.255 186 G HA3 0.384 4.345 3.960 0.002 0.000 0.255 186 G C -2.749 172.042 174.900 -0.183 0.000 1.205 186 G CA -1.411 43.635 45.100 -0.090 0.000 0.884 186 G HN 0.335 nan 8.290 nan 0.000 0.549 187 P HA 0.334 nan 4.420 nan 0.000 0.264 187 P C 0.532 177.466 177.300 -0.609 0.000 1.179 187 P CA 1.024 63.510 63.100 -1.024 0.000 0.763 187 P CB 0.930 31.827 31.700 -1.338 0.000 0.806 188 G N 0.682 109.150 108.800 -0.554 0.000 2.324 188 G HA2 0.379 4.340 3.960 0.002 0.000 0.293 188 G HA3 0.379 4.340 3.960 0.002 0.000 0.293 188 G C -0.859 174.023 174.900 -0.030 0.000 1.297 188 G CA -0.308 44.669 45.100 -0.206 0.000 0.853 188 G HN 0.546 nan 8.290 nan 0.000 0.535 189 S N -0.734 114.971 115.700 0.007 0.000 2.681 189 S HA 0.806 5.277 4.470 0.002 0.000 0.270 189 S C 1.447 176.065 174.600 0.030 0.000 1.209 189 S CA 0.861 59.094 58.200 0.055 0.000 0.988 189 S CB 1.069 64.291 63.200 0.037 0.000 1.006 189 S HN 2.845 nan 8.310 nan 0.000 0.558 190 G N 1.054 109.876 108.800 0.038 0.000 2.591 190 G HA2 -0.321 3.640 3.960 0.002 0.000 0.298 190 G HA3 -0.321 3.640 3.960 0.002 0.000 0.298 190 G C 0.630 175.525 174.900 -0.008 0.000 1.195 190 G CA 0.355 45.459 45.100 0.006 0.000 0.989 190 G HN 1.121 nan 8.290 nan 0.000 0.551 191 I N 3.357 123.868 120.570 -0.098 0.000 2.916 191 I HA 0.159 4.330 4.170 0.002 0.000 0.267 191 I C 2.028 178.044 176.117 -0.168 0.000 1.263 191 I CA 0.920 62.095 61.300 -0.209 0.000 1.471 191 I CB -0.800 36.897 38.000 -0.506 0.000 1.089 191 I HN 0.712 nan 8.210 nan 0.000 0.468 192 G N 0.207 108.969 108.800 -0.063 0.000 2.265 192 G HA2 0.271 4.232 3.960 0.002 0.000 0.240 192 G HA3 0.271 4.232 3.960 0.002 0.000 0.240 192 G C 1.035 176.050 174.900 0.192 0.000 1.270 192 G CA 0.285 45.399 45.100 0.023 0.000 0.901 192 G HN 0.621 nan 8.290 nan 0.000 0.507 193 G N 2.260 111.202 108.800 0.237 0.000 2.268 193 G HA2 -0.265 3.696 3.960 0.002 0.000 0.240 193 G HA3 -0.265 3.696 3.960 0.002 0.000 0.240 193 G C 0.271 175.349 174.900 0.296 0.000 1.010 193 G CA 0.328 45.678 45.100 0.417 0.000 0.618 193 G HN 0.816 nan 8.290 nan 0.000 0.516 194 D N 1.405 121.942 120.400 0.228 0.000 2.443 194 D HA 0.549 5.191 4.640 0.002 0.000 0.239 194 D C 0.532 176.880 176.300 0.080 0.000 1.136 194 D CA 1.174 55.278 54.000 0.174 0.000 0.879 194 D CB 1.292 42.181 40.800 0.149 0.000 1.195 194 D HN 0.877 nan 8.370 nan 0.000 0.443 195 A N 3.006 125.869 122.820 0.071 0.000 2.304 195 A HA 0.466 4.787 4.320 0.002 0.000 0.314 195 A C -0.888 176.696 177.584 -0.001 0.000 1.187 195 A CA -0.643 51.354 52.037 -0.066 0.000 0.810 195 A CB 0.516 19.501 19.000 -0.025 0.000 1.183 195 A HN 0.673 nan 8.150 nan 0.000 0.487 196 H N 0.976 119.930 119.070 -0.192 0.000 2.489 196 H HA 0.548 5.105 4.556 0.002 0.000 0.343 196 H C -1.514 173.526 175.328 -0.479 0.000 1.086 196 H CA -0.478 55.485 56.048 -0.141 0.000 1.198 196 H CB 1.790 31.625 29.762 0.120 0.000 1.490 196 H HN 0.600 nan 8.280 nan 0.000 0.504 197 F N 1.043 120.839 119.950 -0.257 0.000 2.482 197 F HA 0.094 4.622 4.527 0.002 0.000 0.331 197 F C 0.339 175.946 175.800 -0.321 0.000 1.115 197 F CA -1.008 56.717 58.000 -0.458 0.000 0.955 197 F CB 1.343 39.656 39.000 -1.145 0.000 1.136 197 F HN 0.520 nan 8.300 nan 0.000 0.452 198 D N 2.645 122.776 120.400 -0.447 0.000 2.363 198 D HA -0.030 4.611 4.640 0.002 0.000 0.263 198 D C 1.054 177.493 176.300 0.233 0.000 1.258 198 D CA 0.377 54.017 54.000 -0.600 0.000 0.907 198 D CB 0.913 41.133 40.800 -0.967 0.000 1.107 198 D HN 0.570 nan 8.370 nan 0.000 0.495 199 E N 2.499 122.856 120.200 0.261 0.000 2.338 199 E HA -0.138 4.213 4.350 0.002 0.000 0.197 199 E C 0.729 177.443 176.600 0.189 0.000 1.007 199 E CA 0.841 57.452 56.400 0.352 0.000 0.849 199 E CB 0.152 30.005 29.700 0.255 0.000 0.774 199 E HN 0.432 nan 8.360 nan 0.000 0.506 200 D N 0.529 120.985 120.400 0.092 0.000 2.348 200 D HA -0.068 4.573 4.640 0.002 0.000 0.216 200 D C 0.073 176.339 176.300 -0.056 0.000 0.970 200 D CA 0.509 54.528 54.000 0.031 0.000 0.889 200 D CB 0.072 40.890 40.800 0.031 0.000 0.912 200 D HN 0.240 nan 8.370 nan 0.000 0.524 201 E N -0.112 119.984 120.200 -0.173 0.000 2.345 201 E HA 0.127 4.478 4.350 0.002 0.000 0.259 201 E C -0.385 175.970 176.600 -0.408 0.000 1.117 201 E CA -0.540 55.601 56.400 -0.433 0.000 0.913 201 E CB 0.676 29.817 29.700 -0.931 0.000 1.057 201 E HN -0.043 nan 8.360 nan 0.000 0.432 202 F N 1.558 121.182 119.950 -0.544 0.000 2.293 202 F HA 0.251 4.779 4.527 0.002 0.000 0.370 202 F C -0.832 174.741 175.800 -0.378 0.000 1.090 202 F CA -1.068 56.729 58.000 -0.339 0.000 1.133 202 F CB 0.258 39.138 39.000 -0.199 0.000 1.360 202 F HN 0.310 nan 8.300 nan 0.000 0.489 203 W N 4.619 125.770 121.300 -0.249 0.000 2.251 203 W HA 0.371 5.032 4.660 0.002 0.000 0.327 203 W C 0.364 176.728 176.519 -0.258 0.000 1.361 203 W CA -0.182 57.063 57.345 -0.167 0.000 1.234 203 W CB 0.689 30.078 29.460 -0.118 0.000 1.212 203 W HN 0.509 nan 8.180 nan 0.000 0.557 204 T N -1.386 113.244 114.554 0.127 0.000 2.906 204 T HA 0.340 4.691 4.350 0.002 0.000 0.295 204 T C 0.498 175.262 174.700 0.108 0.000 1.075 204 T CA -0.827 61.316 62.100 0.070 0.000 1.005 204 T CB 1.777 70.708 68.868 0.105 0.000 1.136 204 T HN 0.286 nan 8.240 nan 0.000 0.498 205 T N 0.700 115.255 114.554 0.003 0.000 2.857 205 T HA 0.031 4.382 4.350 0.002 0.000 0.266 205 T C 0.751 175.324 174.700 -0.211 0.000 1.048 205 T CA 1.155 63.168 62.100 -0.145 0.000 1.139 205 T CB -0.309 68.345 68.868 -0.357 0.000 0.874 205 T HN 0.615 nan 8.240 nan 0.000 0.455 206 H N -0.010 119.158 119.070 0.163 0.000 3.678 206 H HA 0.353 4.910 4.556 0.002 0.000 0.241 206 H C 2.066 177.428 175.328 0.057 0.000 1.605 206 H CA 0.375 56.530 56.048 0.179 0.000 1.577 206 H CB -0.146 29.679 29.762 0.105 0.000 0.844 206 H HN 0.203 nan 8.280 nan 0.000 0.817 207 S N -0.251 115.415 115.700 -0.057 0.000 2.501 207 S HA 0.005 4.476 4.470 0.002 0.000 0.220 207 S C 2.051 176.492 174.600 -0.265 0.000 0.997 207 S CA 0.532 58.346 58.200 -0.643 0.000 0.919 207 S CB -0.546 62.193 63.200 -0.768 0.000 0.778 207 S HN 0.653 nan 8.310 nan 0.000 0.523 208 G N 1.556 110.322 108.800 -0.056 0.000 2.469 208 G HA2 0.262 4.223 3.960 0.002 0.000 0.219 208 G HA3 0.262 4.223 3.960 0.002 0.000 0.219 208 G C 0.772 175.682 174.900 0.018 0.000 1.150 208 G CA 0.787 45.888 45.100 0.001 0.000 0.763 208 G HN 0.768 nan 8.290 nan 0.000 0.561 209 G N -1.355 107.489 108.800 0.074 0.000 3.356 209 G HA2 0.451 4.412 3.960 0.002 0.000 0.178 209 G HA3 0.451 4.412 3.960 0.002 0.000 0.178 209 G C -0.760 174.104 174.900 -0.060 0.000 1.175 209 G CA 0.111 45.240 45.100 0.048 0.000 0.840 209 G HN 0.098 nan 8.290 nan 0.000 0.658 210 T N 2.004 116.459 114.554 -0.165 0.000 2.727 210 T HA 0.249 4.600 4.350 0.002 0.000 0.298 210 T C 0.239 175.065 174.700 0.210 0.000 0.942 210 T CA -0.343 61.635 62.100 -0.205 0.000 0.997 210 T CB 0.324 68.802 68.868 -0.650 0.000 0.917 210 T HN 0.401 nan 8.240 nan 0.000 0.487 211 N N 3.388 122.391 118.700 0.505 0.000 2.440 211 N HA -0.025 4.716 4.740 0.002 0.000 0.265 211 N C 0.999 176.828 175.510 0.532 0.000 1.239 211 N CA -0.344 53.017 53.050 0.518 0.000 0.909 211 N CB 0.605 39.454 38.487 0.602 0.000 1.066 211 N HN 0.431 nan 8.380 nan 0.000 0.474 212 L N 6.889 128.391 121.223 0.465 0.000 2.056 212 L HA -0.059 4.282 4.340 0.002 0.000 0.207 212 L C 1.895 178.845 176.870 0.134 0.000 1.078 212 L CA 1.605 56.632 54.840 0.311 0.000 0.749 212 L CB -0.965 41.167 42.059 0.123 0.000 0.901 212 L HN 0.669 nan 8.230 nan 0.000 0.433 213 F N -0.023 119.935 119.950 0.015 0.000 2.065 213 F HA -0.262 4.266 4.527 0.002 0.000 0.298 213 F C 2.002 177.709 175.800 -0.155 0.000 1.112 213 F CA 2.154 60.090 58.000 -0.106 0.000 1.212 213 F CB -0.590 38.337 39.000 -0.120 0.000 0.975 213 F HN 0.078 nan 8.300 nan 0.000 0.476 214 L N -0.267 120.696 121.223 -0.433 0.000 2.046 214 L HA -0.214 4.127 4.340 0.002 0.000 0.208 214 L C 2.392 179.081 176.870 -0.300 0.000 1.077 214 L CA 1.825 56.298 54.840 -0.613 0.000 0.747 214 L CB -1.202 40.669 42.059 -0.314 0.000 0.896 214 L HN 0.183 nan 8.230 nan 0.000 0.432 215 T N -0.186 114.381 114.554 0.021 0.000 2.788 215 T HA -0.155 4.196 4.350 0.002 0.000 0.268 215 T C 1.998 176.807 174.700 0.181 0.000 1.044 215 T CA 1.270 63.498 62.100 0.215 0.000 1.139 215 T CB -0.220 68.972 68.868 0.541 0.000 0.867 215 T HN 0.444 nan 8.240 nan 0.000 0.454 216 A N 0.961 123.826 122.820 0.075 0.000 1.930 216 A HA 0.003 4.324 4.320 0.002 0.000 0.217 216 A C 2.573 180.051 177.584 -0.176 0.000 1.175 216 A CA 1.035 53.083 52.037 0.018 0.000 0.627 216 A CB -0.949 17.941 19.000 -0.183 0.000 0.815 216 A HN 0.342 nan 8.150 nan 0.000 0.443 217 V N -0.342 119.350 119.914 -0.371 0.000 2.287 217 V HA -0.331 3.790 4.120 0.002 0.000 0.248 217 V C 2.459 178.593 176.094 0.067 0.000 1.053 217 V CA 2.625 64.739 62.300 -0.309 0.000 1.027 217 V CB -1.009 30.343 31.823 -0.785 0.000 0.646 217 V HN 0.859 nan 8.190 nan 0.000 0.447 218 H N 0.354 119.377 119.070 -0.078 0.000 2.293 218 H HA -0.150 4.407 4.556 0.002 0.000 0.300 218 H C 2.341 177.623 175.328 -0.077 0.000 1.082 218 H CA 2.045 58.088 56.048 -0.009 0.000 1.308 218 H CB 0.092 29.857 29.762 0.005 0.000 1.375 218 H HN 0.353 nan 8.280 nan 0.000 0.495 219 E N 0.469 120.695 120.200 0.043 0.000 2.110 219 E HA -0.140 4.211 4.350 0.002 0.000 0.193 219 E C 2.559 179.075 176.600 -0.139 0.000 0.988 219 E CA 1.120 57.506 56.400 -0.024 0.000 0.804 219 E CB -0.300 29.308 29.700 -0.152 0.000 0.745 219 E HN 0.628 nan 8.360 nan 0.000 0.458 220 I N 1.029 121.478 120.570 -0.202 0.000 2.286 220 I HA -0.186 3.985 4.170 0.002 0.000 0.248 220 I C 2.460 178.281 176.117 -0.495 0.000 1.115 220 I CA 1.179 62.270 61.300 -0.348 0.000 1.392 220 I CB -0.637 37.034 38.000 -0.549 0.000 1.065 220 I HN 0.115 nan 8.210 nan 0.000 0.418 221 G N 0.473 108.942 108.800 -0.553 0.000 2.476 221 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 221 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 221 G C 1.509 176.088 174.900 -0.535 0.000 1.164 221 G CA 0.937 45.529 45.100 -0.846 0.000 0.768 221 G HN 0.364 nan 8.290 nan 0.000 0.560 222 H N 0.737 119.603 119.070 -0.340 0.000 2.353 222 H HA -0.016 4.541 4.556 0.002 0.000 0.300 222 H C 3.028 178.253 175.328 -0.172 0.000 1.090 222 H CA 1.418 57.310 56.048 -0.261 0.000 1.327 222 H CB -0.545 29.066 29.762 -0.253 0.000 1.383 222 H HN 0.296 nan 8.280 nan 0.000 0.508 223 S N 0.458 116.158 115.700 0.001 0.000 2.442 223 S HA -0.052 4.419 4.470 0.002 0.000 0.236 223 S C 2.181 176.929 174.600 0.246 0.000 1.007 223 S CA 0.625 58.899 58.200 0.125 0.000 0.965 223 S CB -0.081 63.205 63.200 0.144 0.000 0.773 223 S HN 0.296 nan 8.310 nan 0.000 0.504 224 L N -0.219 121.059 121.223 0.093 0.000 2.585 224 L HA 0.293 4.634 4.340 0.002 0.000 0.226 224 L C 1.670 178.625 176.870 0.142 0.000 1.113 224 L CA 0.465 55.436 54.840 0.220 0.000 0.876 224 L CB -0.034 42.029 42.059 0.007 0.000 1.072 224 L HN 0.486 nan 8.230 nan 0.000 0.468 225 G N 0.037 108.822 108.800 -0.025 0.000 2.205 225 G HA2 -0.175 3.786 3.960 0.002 0.000 0.180 225 G HA3 -0.175 3.786 3.960 0.002 0.000 0.180 225 G C 0.093 174.941 174.900 -0.086 0.000 1.004 225 G CA -0.609 44.446 45.100 -0.075 0.000 0.670 225 G HN 0.098 nan 8.290 nan 0.000 0.496 226 L N 1.059 122.210 121.223 -0.121 0.000 2.395 226 L HA 0.631 4.972 4.340 0.002 0.000 0.269 226 L C 1.416 178.239 176.870 -0.078 0.000 1.133 226 L CA 0.009 54.771 54.840 -0.130 0.000 0.812 226 L CB 0.969 42.893 42.059 -0.225 0.000 1.125 226 L HN 0.212 nan 8.230 nan 0.000 0.452 227 G N -0.269 108.494 108.800 -0.063 0.000 2.642 227 G HA2 0.364 4.325 3.960 0.002 0.000 0.291 227 G HA3 0.364 4.325 3.960 0.002 0.000 0.291 227 G C -0.748 174.143 174.900 -0.015 0.000 1.345 227 G CA -0.580 44.483 45.100 -0.061 0.000 1.043 227 G HN 0.637 nan 8.290 nan 0.000 0.528 228 H N -1.150 117.979 119.070 0.097 0.000 2.615 228 H HA 0.427 4.984 4.556 0.002 0.000 0.363 228 H C 0.298 175.678 175.328 0.087 0.000 1.148 228 H CA 0.070 56.176 56.048 0.097 0.000 1.401 228 H CB 1.378 31.201 29.762 0.101 0.000 1.461 228 H HN 0.400 nan 8.280 nan 0.000 0.588 229 S N -0.007 115.862 115.700 0.281 0.000 2.638 229 S HA 0.144 4.615 4.470 0.002 0.000 0.298 229 S C 0.894 175.664 174.600 0.282 0.000 1.111 229 S CA -0.404 57.940 58.200 0.240 0.000 1.027 229 S CB 0.919 64.269 63.200 0.250 0.000 1.064 229 S HN 0.734 nan 8.310 nan 0.000 0.525 230 S N 1.233 117.088 115.700 0.259 0.000 2.535 230 S HA 0.161 4.632 4.470 0.002 0.000 0.214 230 S C 0.049 174.864 174.600 0.360 0.000 0.980 230 S CA -0.278 58.109 58.200 0.312 0.000 0.907 230 S CB -0.147 63.160 63.200 0.178 0.000 0.790 230 S HN 0.695 nan 8.310 nan 0.000 0.510 231 D N 3.076 123.621 120.400 0.242 0.000 2.339 231 D HA 0.333 4.974 4.640 0.002 0.000 0.241 231 D C -1.884 174.277 176.300 -0.232 0.000 1.183 231 D CA -2.368 51.651 54.000 0.032 0.000 0.859 231 D CB 1.621 42.439 40.800 0.031 0.000 1.067 231 D HN -0.020 nan 8.370 nan 0.000 0.484 232 P HA -0.122 nan 4.420 nan 0.000 0.219 232 P C 0.762 177.720 177.300 -0.569 0.000 1.146 232 P CA 1.174 63.489 63.100 -1.308 0.000 0.808 232 P CB 0.262 31.450 31.700 -0.854 0.000 0.779 233 K N -0.843 119.381 120.400 -0.293 0.000 2.366 233 K HA 0.139 4.460 4.320 0.002 0.000 0.198 233 K C 1.020 177.568 176.600 -0.088 0.000 1.044 233 K CA 0.099 56.288 56.287 -0.165 0.000 0.973 233 K CB -0.160 32.264 32.500 -0.127 0.000 0.767 233 K HN 0.096 nan 8.250 nan 0.000 0.475 234 A N 1.061 123.863 122.820 -0.030 0.000 2.388 234 A HA 0.083 4.404 4.320 0.002 0.000 0.257 234 A C 1.179 178.865 177.584 0.171 0.000 1.095 234 A CA -0.272 51.813 52.037 0.080 0.000 0.791 234 A CB 0.994 20.078 19.000 0.140 0.000 1.029 234 A HN 0.029 nan 8.150 nan 0.000 0.489 235 V N 2.686 122.725 119.914 0.208 0.000 2.809 235 V HA -0.116 4.005 4.120 0.002 0.000 0.256 235 V C 1.567 177.904 176.094 0.405 0.000 1.080 235 V CA 1.644 64.119 62.300 0.292 0.000 1.102 235 V CB -0.453 31.566 31.823 0.327 0.000 0.705 235 V HN 0.790 nan 8.190 nan 0.000 0.475 236 M N -0.642 119.162 119.600 0.340 0.000 2.659 236 M HA 0.136 4.617 4.480 0.002 0.000 0.243 236 M C 0.585 177.143 176.300 0.430 0.000 1.111 236 M CA -0.218 55.268 55.300 0.309 0.000 1.070 236 M CB -1.311 31.371 32.600 0.137 0.000 1.525 236 M HN 0.337 nan 8.290 nan 0.000 0.517 237 F N 4.602 124.666 119.950 0.191 0.000 2.529 237 F HA 0.146 4.674 4.527 0.001 0.000 0.365 237 F C -1.430 174.368 175.800 -0.003 0.000 1.102 237 F CA -1.857 56.188 58.000 0.075 0.000 1.271 237 F CB 0.674 39.699 39.000 0.041 0.000 1.120 237 F HN 0.000 nan 8.300 nan 0.000 0.579 238 P HA 0.073 nan 4.420 nan 0.000 0.243 238 P C -0.754 176.302 177.300 -0.407 0.000 1.668 238 P CA 0.165 62.899 63.100 -0.610 0.000 0.898 238 P CB -0.362 30.742 31.700 -0.993 0.000 1.637 239 T N -3.576 110.850 114.554 -0.213 0.000 2.896 239 T HA 0.360 4.712 4.350 0.002 0.000 0.297 239 T C -1.012 173.753 174.700 0.107 0.000 1.108 239 T CA -0.897 61.193 62.100 -0.016 0.000 1.004 239 T CB 1.418 70.328 68.868 0.071 0.000 1.159 239 T HN -0.070 nan 8.240 nan 0.000 0.499 240 Y N 2.798 123.105 120.300 0.012 0.000 2.397 240 Y HA 0.485 5.037 4.550 0.002 0.000 0.335 240 Y C 0.393 176.348 175.900 0.092 0.000 1.213 240 Y CA 0.214 58.340 58.100 0.042 0.000 1.391 240 Y CB 0.594 39.077 38.460 0.039 0.000 1.293 240 Y HN 0.884 nan 8.280 nan 0.000 0.557 241 K N 5.206 125.287 120.400 -0.532 0.000 2.512 241 K HA 0.284 4.605 4.320 0.002 0.000 0.263 241 K C -2.444 173.741 176.600 -0.691 0.000 0.966 241 K CA -0.915 55.150 56.287 -0.371 0.000 0.851 241 K CB 1.862 34.291 32.500 -0.118 0.000 1.395 241 K HN 0.706 nan 8.250 nan 0.000 0.440 242 Y N 1.327 121.458 120.300 -0.282 0.000 2.352 242 Y HA 0.512 5.063 4.550 0.002 0.000 0.339 242 Y C -1.001 174.904 175.900 0.008 0.000 0.992 242 Y CA -0.504 57.530 58.100 -0.109 0.000 1.100 242 Y CB 1.495 40.037 38.460 0.136 0.000 1.192 242 Y HN 0.551 nan 8.280 nan 0.000 0.458 243 V N 2.048 121.373 119.914 -0.982 0.000 3.087 243 V HA 0.462 4.583 4.120 0.002 0.000 0.306 243 V C -1.020 174.634 176.094 -0.732 0.000 1.187 243 V CA -1.189 60.748 62.300 -0.606 0.000 0.999 243 V CB 1.800 33.528 31.823 -0.160 0.000 1.049 243 V HN 0.804 nan 8.190 nan 0.000 0.431 244 D N 1.355 121.572 120.400 -0.305 0.000 2.455 244 D HA 0.122 4.763 4.640 0.002 0.000 0.241 244 D C 1.178 177.460 176.300 -0.029 0.000 1.138 244 D CA 0.731 54.687 54.000 -0.075 0.000 0.877 244 D CB 1.116 41.947 40.800 0.051 0.000 1.187 244 D HN 0.745 nan 8.370 nan 0.000 0.451 245 I N 3.759 124.315 120.570 -0.024 0.000 2.194 245 I HA -0.344 3.827 4.170 0.002 0.000 0.246 245 I C 1.376 177.449 176.117 -0.074 0.000 1.093 245 I CA 1.297 62.503 61.300 -0.157 0.000 1.355 245 I CB -0.065 37.683 38.000 -0.421 0.000 1.046 245 I HN 0.513 nan 8.210 nan 0.000 0.413 246 N N 0.186 118.871 118.700 -0.026 0.000 2.443 246 N HA -0.144 4.597 4.740 0.002 0.000 0.184 246 N C 1.643 177.164 175.510 0.018 0.000 1.037 246 N CA 1.869 54.918 53.050 -0.002 0.000 0.896 246 N CB -0.315 38.179 38.487 0.012 0.000 0.959 246 N HN 0.594 nan 8.380 nan 0.000 0.442 247 T N -2.926 111.647 114.554 0.031 0.000 3.069 247 T HA 0.100 4.451 4.350 0.002 0.000 0.252 247 T C 0.407 175.120 174.700 0.023 0.000 1.053 247 T CA -0.579 61.529 62.100 0.014 0.000 0.964 247 T CB -0.430 68.437 68.868 -0.002 0.000 1.005 247 T HN 0.013 nan 8.240 nan 0.000 0.532 248 F N 3.862 123.797 119.950 -0.025 0.000 2.538 248 F HA 0.494 5.022 4.527 0.002 0.000 0.371 248 F C 0.104 175.889 175.800 -0.025 0.000 1.087 248 F CA -0.693 57.307 58.000 0.000 0.000 1.250 248 F CB 0.441 39.529 39.000 0.147 0.000 1.110 248 F HN -0.057 nan 8.300 nan 0.000 0.570 249 R N 7.164 126.963 120.500 -1.169 0.000 2.574 249 R HA 0.377 4.718 4.340 0.002 0.000 0.288 249 R C -1.096 174.555 176.300 -1.083 0.000 1.004 249 R CA -1.011 54.574 56.100 -0.857 0.000 0.895 249 R CB 1.518 31.571 30.300 -0.411 0.000 1.191 249 R HN 0.746 nan 8.270 nan 0.000 0.444 250 L N 1.739 122.551 121.223 -0.685 0.000 2.467 250 L HA 0.110 4.451 4.340 0.002 0.000 0.270 250 L C 1.197 177.908 176.870 -0.265 0.000 1.205 250 L CA 0.167 54.765 54.840 -0.405 0.000 0.828 250 L CB 0.475 42.389 42.059 -0.241 0.000 1.101 250 L HN 0.740 nan 8.230 nan 0.000 0.479 251 S N 1.353 116.960 115.700 -0.155 0.000 2.632 251 S HA 0.364 4.835 4.470 0.002 0.000 0.267 251 S C 1.019 175.596 174.600 -0.039 0.000 1.276 251 S CA -0.259 57.885 58.200 -0.094 0.000 0.998 251 S CB 1.597 64.764 63.200 -0.054 0.000 0.953 251 S HN 0.691 nan 8.310 nan 0.000 0.547 252 A N 0.792 123.595 122.820 -0.029 0.000 1.940 252 A HA -0.145 4.176 4.320 0.002 0.000 0.219 252 A C 1.776 179.377 177.584 0.029 0.000 1.176 252 A CA 2.179 54.215 52.037 -0.001 0.000 0.631 252 A CB -1.449 17.547 19.000 -0.005 0.000 0.814 252 A HN 1.000 nan 8.150 nan 0.000 0.446 253 D N -0.164 120.257 120.400 0.035 0.000 2.104 253 D HA -0.159 4.482 4.640 0.002 0.000 0.194 253 D C 1.412 177.771 176.300 0.099 0.000 0.994 253 D CA 1.601 55.638 54.000 0.063 0.000 0.830 253 D CB -0.139 40.702 40.800 0.068 0.000 0.959 253 D HN 0.422 nan 8.370 nan 0.000 0.452 254 D N -0.168 120.304 120.400 0.120 0.000 2.104 254 D HA -0.141 4.500 4.640 0.002 0.000 0.194 254 D C 2.332 178.777 176.300 0.241 0.000 0.994 254 D CA 0.744 54.873 54.000 0.216 0.000 0.830 254 D CB -0.211 40.707 40.800 0.197 0.000 0.959 254 D HN 0.384 nan 8.370 nan 0.000 0.452 255 I N 0.845 121.505 120.570 0.149 0.000 2.179 255 I HA -0.237 3.934 4.170 0.002 0.000 0.242 255 I C 2.675 178.871 176.117 0.131 0.000 1.088 255 I CA 0.963 62.348 61.300 0.142 0.000 1.357 255 I CB -0.148 37.896 38.000 0.073 0.000 1.051 255 I HN -0.100 nan 8.210 nan 0.000 0.409 256 R N 0.624 121.181 120.500 0.095 0.000 2.083 256 R HA -0.153 4.188 4.340 0.002 0.000 0.237 256 R C 2.418 178.768 176.300 0.084 0.000 1.137 256 R CA 1.689 57.835 56.100 0.077 0.000 0.951 256 R CB -0.852 29.482 30.300 0.057 0.000 0.851 256 R HN 0.480 nan 8.270 nan 0.000 0.434 257 G N 1.025 109.883 108.800 0.098 0.000 2.421 257 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 257 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 257 G C 1.350 176.304 174.900 0.090 0.000 1.171 257 G CA 0.520 45.668 45.100 0.080 0.000 0.775 257 G HN 0.213 nan 8.290 nan 0.000 0.543 258 I N 0.380 121.047 120.570 0.162 0.000 2.353 258 I HA -0.044 4.127 4.170 0.002 0.000 0.248 258 I C 2.766 179.018 176.117 0.225 0.000 1.119 258 I CA 1.172 62.598 61.300 0.210 0.000 1.417 258 I CB -0.130 38.056 38.000 0.311 0.000 1.078 258 I HN 0.214 nan 8.210 nan 0.000 0.421 259 Q N -0.444 119.460 119.800 0.173 0.000 2.297 259 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 259 Q C 2.253 178.302 176.000 0.081 0.000 0.962 259 Q CA 1.491 57.376 55.803 0.137 0.000 0.879 259 Q CB -0.160 28.643 28.738 0.110 0.000 0.947 259 Q HN 0.669 nan 8.270 nan 0.000 0.462 260 S N 0.158 115.889 115.700 0.051 0.000 2.423 260 S HA -0.054 4.417 4.470 0.002 0.000 0.231 260 S C 1.831 176.401 174.600 -0.049 0.000 1.014 260 S CA 0.625 58.829 58.200 0.007 0.000 0.965 260 S CB -0.178 63.024 63.200 0.002 0.000 0.785 260 S HN 0.274 nan 8.310 nan 0.000 0.495 261 L N -1.548 119.621 121.223 -0.090 0.000 2.202 261 L HA 0.216 4.557 4.340 0.002 0.000 0.205 261 L C 1.591 178.162 176.870 -0.498 0.000 1.083 261 L CA 1.014 55.649 54.840 -0.341 0.000 0.790 261 L CB -0.170 41.602 42.059 -0.478 0.000 0.942 261 L HN 0.322 nan 8.230 nan 0.000 0.452 262 Y N -0.875 119.457 120.300 0.052 0.000 2.563 262 Y HA 0.421 4.972 4.550 0.002 0.000 0.250 262 Y C 1.204 177.110 175.900 0.010 0.000 1.126 262 Y CA 0.096 58.224 58.100 0.047 0.000 1.231 262 Y CB 0.768 39.238 38.460 0.017 0.000 1.288 262 Y HN 0.142 nan 8.280 nan 0.000 0.537 263 G N 1.613 110.497 108.800 0.139 0.000 2.782 263 G HA2 -0.206 3.755 3.960 0.002 0.000 0.228 263 G HA3 -0.206 3.755 3.960 0.002 0.000 0.228 263 G C -0.948 174.005 174.900 0.088 0.000 1.372 263 G CA -0.369 44.788 45.100 0.095 0.000 0.862 263 G HN 0.287 nan 8.290 nan 0.000 0.547 264 D N 0.142 120.580 120.400 0.063 0.000 2.432 264 D HA 0.691 5.332 4.640 0.002 0.000 0.258 264 D C -1.907 174.412 176.300 0.032 0.000 1.146 264 D CA -1.483 52.550 54.000 0.055 0.000 1.015 264 D CB -0.284 40.547 40.800 0.051 0.000 1.107 264 D HN 0.452 nan 8.370 nan 0.000 0.529 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.110 63.100 0.017 0.000 0.800 265 P CB 0.000 31.716 31.700 0.027 0.000 0.726