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 2w0d_1_D DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHAIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGH 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.254 176.300 -0.077 0.000 1.140 105 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 105 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 106 G N 0.795 109.539 108.800 -0.093 0.000 3.013 106 G HA2 0.914 4.876 3.960 0.003 0.000 0.278 106 G HA3 0.914 4.876 3.960 0.003 0.000 0.278 106 G C -2.904 171.924 174.900 -0.120 0.000 1.353 106 G CA -1.002 44.036 45.100 -0.103 0.000 1.043 106 G HN 0.430 nan 8.290 nan 0.000 0.523 107 P HA 0.346 nan 4.420 nan 0.000 0.270 107 P C -0.036 177.151 177.300 -0.189 0.000 1.223 107 P CA -0.361 62.649 63.100 -0.149 0.000 0.785 107 P CB 0.992 32.598 31.700 -0.157 0.000 0.923 108 V N -2.538 117.279 119.914 -0.162 0.000 2.994 108 V HA 0.522 4.644 4.120 0.003 0.000 0.318 108 V C -0.684 175.397 176.094 -0.022 0.000 1.085 108 V CA -1.425 60.804 62.300 -0.119 0.000 0.998 108 V CB 0.836 32.520 31.823 -0.233 0.000 1.063 108 V HN 0.447 nan 8.190 nan 0.000 0.447 109 W N 1.145 122.619 121.300 0.291 0.000 2.223 109 W HA 0.418 5.078 4.660 0.000 0.000 0.334 109 W C 1.301 177.976 176.519 0.261 0.000 1.334 109 W CA -0.248 57.251 57.345 0.257 0.000 1.246 109 W CB 0.302 29.906 29.460 0.240 0.000 1.184 109 W HN 0.532 nan 8.180 nan 0.000 0.563 110 R N 2.333 123.068 120.500 0.391 0.000 2.426 110 R HA 0.085 4.427 4.340 0.003 0.000 0.263 110 R C -0.087 176.332 176.300 0.197 0.000 0.961 110 R CA -0.066 56.179 56.100 0.240 0.000 1.086 110 R CB -0.170 30.214 30.300 0.140 0.000 1.186 110 R HN 0.420 nan 8.270 nan 0.000 0.537 111 K N -1.749 118.813 120.400 0.269 0.000 2.482 111 K HA 0.313 4.635 4.320 0.003 0.000 0.257 111 K C -0.409 176.334 176.600 0.238 0.000 0.969 111 K CA -0.900 55.479 56.287 0.154 0.000 0.842 111 K CB 1.355 33.933 32.500 0.130 0.000 1.359 111 K HN -0.000 nan 8.250 nan 0.000 0.441 112 H N -0.587 118.496 119.070 0.022 0.000 2.652 112 H HA 0.073 4.630 4.556 0.003 0.000 0.274 112 H C -0.953 174.295 175.328 -0.132 0.000 1.021 112 H CA -0.287 55.717 56.048 -0.074 0.000 1.187 112 H CB 0.525 30.270 29.762 -0.029 0.000 1.505 112 H HN 0.457 nan 8.280 nan 0.000 0.530 113 Y N 2.278 122.521 120.300 -0.094 0.000 2.402 113 Y HA 0.281 4.833 4.550 0.002 0.000 0.332 113 Y C -1.219 174.539 175.900 -0.236 0.000 0.960 113 Y CA -1.144 56.852 58.100 -0.174 0.000 1.228 113 Y CB 0.332 38.729 38.460 -0.104 0.000 1.120 113 Y HN -0.015 nan 8.280 nan 0.000 0.491 114 I N 5.975 126.181 120.570 -0.606 0.000 2.389 114 I HA 0.248 4.420 4.170 0.003 0.000 0.288 114 I C 0.106 175.960 176.117 -0.438 0.000 0.999 114 I CA -0.607 60.378 61.300 -0.524 0.000 1.129 114 I CB 1.468 39.161 38.000 -0.512 0.000 1.288 114 I HN 0.624 nan 8.210 nan 0.000 0.444 115 T N 4.101 118.455 114.554 -0.334 0.000 2.928 115 T HA 0.714 5.066 4.350 0.003 0.000 0.284 115 T C -0.591 174.033 174.700 -0.127 0.000 1.008 115 T CA -0.456 61.489 62.100 -0.258 0.000 1.057 115 T CB 1.555 70.324 68.868 -0.165 0.000 1.018 115 T HN 0.480 nan 8.240 nan 0.000 0.493 116 Y N -0.420 119.715 120.300 -0.275 0.000 2.545 116 Y HA 0.804 5.355 4.550 0.003 0.000 0.348 116 Y C -0.621 175.216 175.900 -0.104 0.000 1.002 116 Y CA -1.568 56.413 58.100 -0.197 0.000 1.039 116 Y CB 1.821 40.055 38.460 -0.376 0.000 1.271 116 Y HN 0.870 nan 8.280 nan 0.000 0.467 117 R N 3.473 124.019 120.500 0.078 0.000 2.574 117 R HA 0.528 4.870 4.340 0.003 0.000 0.288 117 R C -1.836 174.536 176.300 0.120 0.000 1.004 117 R CA -0.845 55.263 56.100 0.013 0.000 0.895 117 R CB 1.622 31.928 30.300 0.009 0.000 1.191 117 R HN 0.996 nan 8.270 nan 0.000 0.444 118 I N 4.565 125.181 120.570 0.076 0.000 2.347 118 I HA -0.011 4.160 4.170 0.003 0.000 0.294 118 I C 1.439 177.545 176.117 -0.019 0.000 1.090 118 I CA -0.092 61.197 61.300 -0.018 0.000 1.314 118 I CB 0.848 38.703 38.000 -0.241 0.000 1.423 118 I HN 0.695 nan 8.210 nan 0.000 0.503 119 N N 5.564 124.282 118.700 0.030 0.000 2.120 119 N HA -0.157 4.585 4.740 0.003 0.000 0.188 119 N C 0.157 175.717 175.510 0.083 0.000 1.024 119 N CA 1.297 54.386 53.050 0.065 0.000 0.852 119 N CB 0.271 38.804 38.487 0.077 0.000 1.003 119 N HN 0.791 nan 8.380 nan 0.000 0.424 120 N N -2.226 116.518 118.700 0.073 0.000 2.823 120 N HA 0.064 4.806 4.740 0.003 0.000 0.251 120 N C -1.931 173.631 175.510 0.086 0.000 1.392 120 N CA -0.585 52.551 53.050 0.143 0.000 0.864 120 N CB 0.430 39.010 38.487 0.155 0.000 1.481 120 N HN -0.019 nan 8.380 nan 0.000 0.508 121 Y N -0.096 120.232 120.300 0.047 0.000 2.352 121 Y HA 0.327 4.878 4.550 0.003 0.000 0.339 121 Y C 1.118 176.817 175.900 -0.335 0.000 0.992 121 Y CA -0.572 57.448 58.100 -0.134 0.000 1.100 121 Y CB 1.943 40.347 38.460 -0.094 0.000 1.192 121 Y HN 0.585 nan 8.280 nan 0.000 0.458 122 T N 5.433 119.516 114.554 -0.786 0.000 2.934 122 T HA 0.027 4.379 4.350 0.003 0.000 0.306 122 T C -1.369 173.201 174.700 -0.216 0.000 1.042 122 T CA -1.146 60.589 62.100 -0.608 0.000 1.145 122 T CB 0.572 68.881 68.868 -0.932 0.000 0.982 122 T HN 0.515 nan 8.240 nan 0.000 0.544 123 P HA 0.071 nan 4.420 nan 0.000 0.237 123 P C 0.554 177.862 177.300 0.014 0.000 1.178 123 P CA 0.418 63.512 63.100 -0.011 0.000 0.766 123 P CB 0.247 31.965 31.700 0.030 0.000 0.876 124 D N -0.354 120.043 120.400 -0.006 0.000 2.178 124 D HA -0.006 4.636 4.640 0.003 0.000 0.202 124 D C 1.095 177.344 176.300 -0.085 0.000 0.974 124 D CA 1.215 55.213 54.000 -0.004 0.000 0.841 124 D CB -0.093 40.605 40.800 -0.171 0.000 0.953 124 D HN 0.291 nan 8.370 nan 0.000 0.478 125 M N 0.198 119.746 119.600 -0.088 0.000 2.644 125 M HA 0.229 4.710 4.480 0.003 0.000 0.304 125 M C -0.589 175.692 176.300 -0.031 0.000 1.215 125 M CA -1.141 54.124 55.300 -0.058 0.000 0.871 125 M CB 2.348 34.911 32.600 -0.060 0.000 1.740 125 M HN -0.237 nan 8.290 nan 0.000 0.464 126 N N 0.551 119.242 118.700 -0.015 0.000 2.444 126 N HA 0.210 4.952 4.740 0.003 0.000 0.255 126 N C 0.234 175.731 175.510 -0.021 0.000 1.255 126 N CA -0.258 52.776 53.050 -0.026 0.000 0.933 126 N CB 0.675 39.147 38.487 -0.026 0.000 1.143 126 N HN 0.566 nan 8.380 nan 0.000 0.453 127 R N -0.066 120.379 120.500 -0.091 0.000 2.103 127 R HA -0.229 4.112 4.340 0.003 0.000 0.242 127 R C 1.650 177.946 176.300 -0.006 0.000 1.142 127 R CA 2.104 58.096 56.100 -0.179 0.000 0.960 127 R CB -0.323 29.711 30.300 -0.444 0.000 0.858 127 R HN 0.900 nan 8.270 nan 0.000 0.439 128 E N 0.213 120.409 120.200 -0.007 0.000 2.106 128 E HA -0.187 4.165 4.350 0.003 0.000 0.192 128 E C 0.999 177.665 176.600 0.110 0.000 0.984 128 E CA 1.353 57.783 56.400 0.050 0.000 0.806 128 E CB -0.110 29.600 29.700 0.017 0.000 0.750 128 E HN 0.240 nan 8.360 nan 0.000 0.458 129 D N 0.984 121.432 120.400 0.081 0.000 2.149 129 D HA -0.078 4.563 4.640 0.003 0.000 0.201 129 D C 2.215 178.608 176.300 0.154 0.000 0.972 129 D CA 0.941 55.004 54.000 0.106 0.000 0.835 129 D CB -0.018 40.811 40.800 0.049 0.000 0.966 129 D HN 0.117 nan 8.370 nan 0.000 0.476 130 V N 1.573 121.572 119.914 0.142 0.000 2.295 130 V HA -0.212 3.910 4.120 0.003 0.000 0.246 130 V C 1.929 178.137 176.094 0.189 0.000 1.049 130 V CA 1.663 64.048 62.300 0.142 0.000 1.024 130 V CB -0.409 31.529 31.823 0.190 0.000 0.648 130 V HN 0.053 nan 8.190 nan 0.000 0.447 131 D N -0.978 119.591 120.400 0.280 0.000 2.104 131 D HA -0.215 4.427 4.640 0.003 0.000 0.194 131 D C 1.939 178.367 176.300 0.213 0.000 0.994 131 D CA 1.714 55.874 54.000 0.267 0.000 0.830 131 D CB -0.351 40.604 40.800 0.258 0.000 0.959 131 D HN 0.566 nan 8.370 nan 0.000 0.452 132 Y N 1.548 121.906 120.300 0.097 0.000 2.097 132 Y HA -0.237 4.315 4.550 0.003 0.000 0.282 132 Y C 2.301 178.236 175.900 0.059 0.000 1.152 132 Y CA 2.044 60.182 58.100 0.064 0.000 1.136 132 Y CB -0.482 37.995 38.460 0.029 0.000 0.975 132 Y HN -0.040 nan 8.280 nan 0.000 0.498 133 A N 0.490 123.390 122.820 0.133 0.000 1.892 133 A HA -0.211 4.111 4.320 0.003 0.000 0.218 133 A C 2.145 179.741 177.584 0.021 0.000 1.188 133 A CA 2.164 54.250 52.037 0.082 0.000 0.631 133 A CB -0.982 18.082 19.000 0.107 0.000 0.822 133 A HN 0.516 nan 8.150 nan 0.000 0.447 134 I N -0.579 119.985 120.570 -0.011 0.000 2.286 134 I HA -0.148 4.023 4.170 0.003 0.000 0.245 134 I C 2.517 178.636 176.117 0.003 0.000 1.104 134 I CA 1.639 62.901 61.300 -0.063 0.000 1.397 134 I CB -1.319 36.677 38.000 -0.007 0.000 1.072 134 I HN 0.469 nan 8.210 nan 0.000 0.417 135 R N 1.250 121.786 120.500 0.060 0.000 2.083 135 R HA -0.181 4.161 4.340 0.003 0.000 0.237 135 R C 2.252 178.554 176.300 0.004 0.000 1.137 135 R CA 1.415 57.567 56.100 0.087 0.000 0.951 135 R CB 0.037 30.378 30.300 0.069 0.000 0.851 135 R HN 0.107 nan 8.270 nan 0.000 0.434 136 K N 0.354 120.668 120.400 -0.144 0.000 2.097 136 K HA -0.074 4.248 4.320 0.003 0.000 0.206 136 K C 1.980 178.659 176.600 0.132 0.000 1.049 136 K CA 1.370 57.588 56.287 -0.115 0.000 0.933 136 K CB -0.433 31.815 32.500 -0.420 0.000 0.717 136 K HN 0.317 nan 8.250 nan 0.000 0.442 137 A N 0.538 123.411 122.820 0.089 0.000 1.877 137 A HA -0.117 4.205 4.320 0.003 0.000 0.216 137 A C 2.175 179.612 177.584 -0.246 0.000 1.186 137 A CA 1.230 53.157 52.037 -0.183 0.000 0.620 137 A CB -0.822 17.940 19.000 -0.396 0.000 0.822 137 A HN 0.213 nan 8.150 nan 0.000 0.443 138 F N -0.093 119.709 119.950 -0.246 0.000 2.126 138 F HA -0.238 4.290 4.527 0.003 0.000 0.299 138 F C 2.693 178.457 175.800 -0.059 0.000 1.096 138 F CA 1.890 59.662 58.000 -0.380 0.000 1.255 138 F CB -0.273 38.308 39.000 -0.698 0.000 0.997 138 F HN 0.355 nan 8.300 nan 0.000 0.479 139 Q N 0.328 120.232 119.800 0.173 0.000 2.181 139 Q HA -0.183 4.159 4.340 0.003 0.000 0.205 139 Q C 2.211 178.281 176.000 0.118 0.000 0.980 139 Q CA 1.538 57.442 55.803 0.168 0.000 0.862 139 Q CB -0.215 28.580 28.738 0.097 0.000 0.905 139 Q HN 0.295 nan 8.270 nan 0.000 0.429 140 V N -0.128 119.799 119.914 0.021 0.000 2.392 140 V HA -0.268 3.854 4.120 0.003 0.000 0.249 140 V C 1.459 177.451 176.094 -0.171 0.000 1.059 140 V CA 2.073 64.301 62.300 -0.120 0.000 1.051 140 V CB -0.508 31.178 31.823 -0.228 0.000 0.658 140 V HN 0.531 nan 8.190 nan 0.000 0.455 141 W N -0.023 121.337 121.300 0.100 0.000 2.494 141 W HA -0.070 4.592 4.660 0.004 0.000 0.286 141 W C 2.816 179.459 176.519 0.206 0.000 1.218 141 W CA 0.942 58.373 57.345 0.144 0.000 1.313 141 W CB -0.631 28.910 29.460 0.136 0.000 1.105 141 W HN 0.283 nan 8.180 nan 0.000 0.561 142 S N 0.307 116.315 115.700 0.514 0.000 2.447 142 S HA -0.184 4.287 4.470 0.003 0.000 0.233 142 S C 1.531 176.227 174.600 0.159 0.000 1.006 142 S CA 1.284 59.664 58.200 0.301 0.000 0.957 142 S CB -0.658 62.727 63.200 0.308 0.000 0.773 142 S HN 0.199 nan 8.310 nan 0.000 0.507 143 N N 1.737 120.525 118.700 0.145 0.000 2.289 143 N HA -0.042 4.700 4.740 0.003 0.000 0.184 143 N C 1.481 177.033 175.510 0.070 0.000 1.016 143 N CA 1.503 54.602 53.050 0.082 0.000 0.872 143 N CB -0.214 38.303 38.487 0.050 0.000 0.973 143 N HN 0.679 nan 8.380 nan 0.000 0.433 144 V N -3.405 116.569 119.914 0.101 0.000 3.276 144 V HA 0.389 4.511 4.120 0.003 0.000 0.319 144 V C 0.315 176.475 176.094 0.110 0.000 1.427 144 V CA 0.041 62.397 62.300 0.094 0.000 1.102 144 V CB -0.115 31.763 31.823 0.092 0.000 1.020 144 V HN 0.171 nan 8.190 nan 0.000 0.456 145 T N -3.379 111.232 114.554 0.094 0.000 2.841 145 T HA 0.593 4.944 4.350 0.003 0.000 0.296 145 T C -2.589 172.084 174.700 -0.045 0.000 1.166 145 T CA -0.996 61.132 62.100 0.046 0.000 1.007 145 T CB 1.676 70.576 68.868 0.053 0.000 1.253 145 T HN 0.004 nan 8.240 nan 0.000 0.511 146 P HA 0.219 nan 4.420 nan 0.000 0.247 146 P C 0.108 177.204 177.300 -0.340 0.000 1.225 146 P CA -0.110 62.864 63.100 -0.210 0.000 0.768 146 P CB -0.125 31.433 31.700 -0.236 0.000 1.020 147 L N 0.318 121.303 121.223 -0.397 0.000 2.416 147 L HA 0.222 4.564 4.340 0.003 0.000 0.272 147 L C 0.863 177.410 176.870 -0.538 0.000 1.161 147 L CA -0.053 54.451 54.840 -0.560 0.000 0.845 147 L CB 0.269 41.893 42.059 -0.726 0.000 1.119 147 L HN -0.112 nan 8.230 nan 0.000 0.464 148 K N 2.836 122.869 120.400 -0.611 0.000 2.345 148 K HA 0.551 4.873 4.320 0.003 0.000 0.255 148 K C -1.498 174.659 176.600 -0.738 0.000 0.934 148 K CA -0.491 55.520 56.287 -0.460 0.000 0.801 148 K CB 1.171 33.582 32.500 -0.149 0.000 1.137 148 K HN 0.192 nan 8.250 nan 0.000 0.424 149 F N 1.221 121.038 119.950 -0.222 0.000 2.480 149 F HA 0.452 4.981 4.527 0.002 0.000 0.329 149 F C 0.255 175.866 175.800 -0.315 0.000 1.091 149 F CA -0.724 57.077 58.000 -0.331 0.000 0.972 149 F CB 2.340 41.153 39.000 -0.311 0.000 1.150 149 F HN 0.348 nan 8.300 nan 0.000 0.467 150 S N 2.677 118.224 115.700 -0.256 0.000 2.647 150 S HA 0.335 4.807 4.470 0.003 0.000 0.300 150 S C -0.924 173.364 174.600 -0.519 0.000 1.129 150 S CA -0.838 57.174 58.200 -0.313 0.000 1.029 150 S CB 0.740 63.704 63.200 -0.394 0.000 1.007 150 S HN 0.658 nan 8.310 nan 0.000 0.484 151 K N 4.542 124.575 120.400 -0.613 0.000 2.322 151 K HA 0.457 4.779 4.320 0.003 0.000 0.283 151 K C -0.283 176.058 176.600 -0.432 0.000 1.042 151 K CA -0.417 55.321 56.287 -0.915 0.000 0.958 151 K CB 0.205 32.312 32.500 -0.655 0.000 0.984 151 K HN 0.672 nan 8.250 nan 0.000 0.473 152 I N 1.297 121.640 120.570 -0.377 0.000 2.646 152 I HA 0.392 4.563 4.170 0.003 0.000 0.299 152 I C -0.019 176.030 176.117 -0.113 0.000 1.036 152 I CA -0.457 60.738 61.300 -0.175 0.000 1.074 152 I CB 2.082 40.014 38.000 -0.114 0.000 1.258 152 I HN 0.511 nan 8.210 nan 0.000 0.430 153 N N 1.829 120.499 118.700 -0.051 0.000 2.407 153 N HA 0.089 4.831 4.740 0.003 0.000 0.182 153 N C -0.190 175.327 175.510 0.012 0.000 1.079 153 N CA 0.646 53.692 53.050 -0.007 0.000 0.882 153 N CB 0.513 39.003 38.487 0.004 0.000 1.106 153 N HN 0.871 nan 8.380 nan 0.000 0.461 154 T N -1.025 113.531 114.554 0.004 0.000 2.863 154 T HA 0.721 5.073 4.350 0.003 0.000 0.285 154 T C 0.554 175.261 174.700 0.013 0.000 1.009 154 T CA -0.354 61.755 62.100 0.015 0.000 0.989 154 T CB 2.619 71.496 68.868 0.015 0.000 1.004 154 T HN 0.344 nan 8.240 nan 0.000 0.455 155 G N 2.388 111.201 108.800 0.022 0.000 2.660 155 G HA2 -0.002 3.960 3.960 0.003 0.000 0.215 155 G HA3 -0.002 3.960 3.960 0.003 0.000 0.215 155 G C -0.589 174.329 174.900 0.029 0.000 1.345 155 G CA -0.711 44.404 45.100 0.025 0.000 0.877 155 G HN 0.806 nan 8.290 nan 0.000 0.549 156 M N 0.653 120.273 119.600 0.034 0.000 2.368 156 M HA 0.753 5.235 4.480 0.003 0.000 0.311 156 M C 0.798 177.119 176.300 0.035 0.000 1.168 156 M CA 0.175 55.502 55.300 0.044 0.000 1.044 156 M CB 0.939 33.572 32.600 0.054 0.000 1.506 156 M HN 1.887 nan 8.290 nan 0.000 0.475 157 A N 0.701 123.549 122.820 0.046 0.000 2.564 157 A HA 0.545 4.866 4.320 0.003 0.000 0.288 157 A C 0.296 177.914 177.584 0.058 0.000 1.164 157 A CA -0.598 51.453 52.037 0.024 0.000 0.712 157 A CB 0.899 19.892 19.000 -0.011 0.000 1.303 157 A HN 0.774 nan 8.150 nan 0.000 0.418 158 D N -0.082 120.321 120.400 0.005 0.000 2.092 158 D HA -0.080 4.561 4.640 0.003 0.000 0.193 158 D C 0.320 176.714 176.300 0.156 0.000 0.994 158 D CA 1.873 55.876 54.000 0.005 0.000 0.828 158 D CB -0.031 40.529 40.800 -0.400 0.000 0.963 158 D HN 0.479 nan 8.370 nan 0.000 0.450 159 I N 1.478 122.130 120.570 0.137 0.000 2.354 159 I HA 0.142 4.314 4.170 0.003 0.000 0.286 159 I C -0.548 175.720 176.117 0.250 0.000 1.007 159 I CA -0.799 60.655 61.300 0.256 0.000 1.167 159 I CB 1.809 40.003 38.000 0.323 0.000 1.320 159 I HN -0.155 nan 8.210 nan 0.000 0.458 160 L N 8.467 129.835 121.223 0.242 0.000 2.276 160 L HA 0.426 4.768 4.340 0.003 0.000 0.286 160 L C -0.387 176.635 176.870 0.253 0.000 1.061 160 L CA -0.161 54.812 54.840 0.221 0.000 0.807 160 L CB 1.372 43.550 42.059 0.198 0.000 1.177 160 L HN 0.268 nan 8.230 nan 0.000 0.429 161 V N 6.290 126.328 119.914 0.207 0.000 2.383 161 V HA 0.470 4.592 4.120 0.003 0.000 0.275 161 V C -0.267 175.863 176.094 0.060 0.000 1.036 161 V CA -0.514 61.878 62.300 0.153 0.000 0.889 161 V CB 1.456 33.325 31.823 0.075 0.000 0.985 161 V HN 0.525 nan 8.190 nan 0.000 0.459 162 V N 5.655 125.604 119.914 0.058 0.000 2.588 162 V HA 0.538 4.660 4.120 0.003 0.000 0.304 162 V C -0.758 175.239 176.094 -0.162 0.000 1.042 162 V CA -0.634 61.655 62.300 -0.017 0.000 0.877 162 V CB 1.875 33.642 31.823 -0.094 0.000 0.996 162 V HN 0.649 nan 8.190 nan 0.000 0.425 163 F N 2.999 122.958 119.950 0.016 0.000 2.427 163 F HA 0.843 5.372 4.527 0.003 0.000 0.346 163 F C 0.467 176.290 175.800 0.039 0.000 1.120 163 F CA -0.202 57.812 58.000 0.024 0.000 1.033 163 F CB 1.878 40.855 39.000 -0.038 0.000 1.126 163 F HN 0.656 nan 8.300 nan 0.000 0.462 164 A N 3.826 126.771 122.820 0.209 0.000 2.612 164 A HA 0.845 5.167 4.320 0.003 0.000 0.293 164 A C -1.188 176.537 177.584 0.235 0.000 1.075 164 A CA -1.153 50.980 52.037 0.161 0.000 0.680 164 A CB 1.737 20.752 19.000 0.025 0.000 1.279 164 A HN 0.816 nan 8.150 nan 0.000 0.411 165 R N 0.814 121.452 120.500 0.232 0.000 2.787 165 R HA 0.819 5.161 4.340 0.003 0.000 0.271 165 R C 0.734 177.215 176.300 0.301 0.000 0.993 165 R CA -0.105 56.153 56.100 0.262 0.000 0.993 165 R CB 0.894 31.296 30.300 0.171 0.000 1.155 165 R HN 2.359 nan 8.270 nan 0.000 0.486 166 G N 1.020 110.014 108.800 0.324 0.000 2.614 166 G HA2 -0.321 3.641 3.960 0.003 0.000 0.303 166 G HA3 -0.321 3.641 3.960 0.003 0.000 0.303 166 G C -0.063 175.012 174.900 0.291 0.000 1.270 166 G CA 0.180 45.438 45.100 0.263 0.000 0.988 166 G HN 1.067 nan 8.290 nan 0.000 0.551 167 A N 1.130 124.040 122.820 0.149 0.000 2.450 167 A HA 0.568 4.890 4.320 0.003 0.000 0.255 167 A C 0.815 178.434 177.584 0.059 0.000 1.096 167 A CA 1.042 53.094 52.037 0.026 0.000 0.778 167 A CB -0.139 18.840 19.000 -0.035 0.000 1.031 167 A HN 1.788 nan 8.150 nan 0.000 0.494 168 H N 1.617 120.641 119.070 -0.078 0.000 2.985 168 H HA 0.382 4.939 4.556 0.003 0.000 0.246 168 H C 0.699 175.957 175.328 -0.116 0.000 1.181 168 H CA 0.318 56.322 56.048 -0.073 0.000 0.972 168 H CB -0.265 29.466 29.762 -0.050 0.000 2.016 168 H HN 1.503 nan 8.280 nan 0.000 0.672 169 G N 2.508 111.100 108.800 -0.347 0.000 2.179 169 G HA2 -0.285 3.676 3.960 0.003 0.000 0.220 169 G HA3 -0.285 3.676 3.960 0.003 0.000 0.220 169 G C 0.329 174.952 174.900 -0.461 0.000 0.990 169 G CA 0.357 45.240 45.100 -0.361 0.000 0.646 169 G HN 0.561 nan 8.290 nan 0.000 0.517 170 D N -0.884 119.243 120.400 -0.455 0.000 2.503 170 D HA 0.366 5.007 4.640 0.003 0.000 0.218 170 D C 1.094 177.394 176.300 -0.000 0.000 1.183 170 D CA -0.424 53.481 54.000 -0.159 0.000 0.827 170 D CB -0.458 40.425 40.800 0.139 0.000 1.034 170 D HN 0.674 nan 8.370 nan 0.000 0.510 171 F N 0.424 120.289 119.950 -0.142 0.000 2.884 171 F HA -0.216 4.312 4.527 0.001 0.000 0.294 171 F C -0.140 175.379 175.800 -0.469 0.000 0.723 171 F CA 0.512 58.365 58.000 -0.246 0.000 1.294 171 F CB -2.441 36.424 39.000 -0.225 0.000 1.551 171 F HN 0.322 nan 8.300 nan 0.000 0.363 172 H N -0.286 118.744 119.070 -0.068 0.000 2.569 172 H HA 0.712 5.269 4.556 0.002 0.000 0.247 172 H C 0.286 175.573 175.328 -0.068 0.000 1.346 172 H CA -0.074 55.951 56.048 -0.039 0.000 1.502 172 H CB 0.726 30.438 29.762 -0.083 0.000 1.512 172 H HN 0.239 nan 8.280 nan 0.000 0.502 173 A N 2.564 125.385 122.820 0.002 0.000 2.371 173 A HA 0.397 4.719 4.320 0.003 0.000 0.257 173 A C -0.182 177.488 177.584 0.143 0.000 1.089 173 A CA -0.214 51.837 52.037 0.022 0.000 0.794 173 A CB 0.239 19.264 19.000 0.040 0.000 1.029 173 A HN 0.324 nan 8.150 nan 0.000 0.488 174 F N 0.558 120.691 119.950 0.304 0.000 2.390 174 F HA 0.271 4.800 4.527 0.003 0.000 0.307 174 F C 1.254 177.125 175.800 0.117 0.000 1.227 174 F CA 0.108 58.210 58.000 0.171 0.000 1.179 174 F CB 0.650 39.707 39.000 0.096 0.000 1.280 174 F HN 0.664 nan 8.300 nan 0.000 0.548 175 D N -1.220 119.366 120.400 0.310 0.000 2.650 175 D HA 0.364 5.006 4.640 0.003 0.000 0.265 175 D C 0.649 177.010 176.300 0.102 0.000 1.339 175 D CA 0.272 54.373 54.000 0.169 0.000 0.816 175 D CB -0.002 40.883 40.800 0.141 0.000 1.091 175 D HN 0.774 nan 8.370 nan 0.000 0.483 176 G N 0.936 109.795 108.800 0.099 0.000 2.693 176 G HA2 -0.267 3.695 3.960 0.003 0.000 0.226 176 G HA3 -0.267 3.695 3.960 0.003 0.000 0.226 176 G C -0.540 174.357 174.900 -0.005 0.000 1.354 176 G CA -0.471 44.657 45.100 0.046 0.000 0.873 176 G HN 0.494 nan 8.290 nan 0.000 0.562 177 K N 0.823 121.207 120.400 -0.027 0.000 2.350 177 K HA 0.512 4.833 4.320 0.003 0.000 0.279 177 K C 1.056 177.612 176.600 -0.073 0.000 1.027 177 K CA 1.159 57.404 56.287 -0.071 0.000 0.969 177 K CB 0.100 32.557 32.500 -0.071 0.000 0.954 177 K HN 2.488 nan 8.250 nan 0.000 0.474 178 G N 2.145 110.875 108.800 -0.117 0.000 2.698 178 G HA2 0.079 4.041 3.960 0.003 0.000 0.225 178 G HA3 0.079 4.041 3.960 0.003 0.000 0.225 178 G C 0.429 175.283 174.900 -0.077 0.000 1.345 178 G CA -0.436 44.602 45.100 -0.104 0.000 0.871 178 G HN 1.315 nan 8.290 nan 0.000 0.540 179 G N -0.776 107.994 108.800 -0.050 0.000 2.561 179 G HA2 -0.091 3.871 3.960 0.003 0.000 0.289 179 G HA3 -0.091 3.871 3.960 0.003 0.000 0.289 179 G C 0.698 175.587 174.900 -0.019 0.000 1.169 179 G CA 0.777 45.868 45.100 -0.015 0.000 0.980 179 G HN 1.890 nan 8.290 nan 0.000 0.550 180 I N 2.299 122.887 120.570 0.029 0.000 2.742 180 I HA 0.102 4.274 4.170 0.003 0.000 0.287 180 I C 1.716 177.793 176.117 -0.066 0.000 1.186 180 I CA 0.193 61.526 61.300 0.056 0.000 1.417 180 I CB 0.383 38.518 38.000 0.225 0.000 1.377 180 I HN 0.422 nan 8.210 nan 0.000 0.556 181 L N 6.262 127.437 121.223 -0.079 0.000 2.388 181 L HA 0.460 4.801 4.340 0.003 0.000 0.209 181 L C 0.807 177.617 176.870 -0.100 0.000 1.061 181 L CA 0.199 54.972 54.840 -0.110 0.000 0.834 181 L CB -0.060 41.958 42.059 -0.068 0.000 1.029 181 L HN 0.782 nan 8.230 nan 0.000 0.473 182 A N -0.739 122.016 122.820 -0.109 0.000 2.597 182 A HA 0.580 4.902 4.320 0.003 0.000 0.292 182 A C -1.510 176.049 177.584 -0.042 0.000 1.057 182 A CA -0.573 51.319 52.037 -0.242 0.000 0.674 182 A CB 0.890 19.599 19.000 -0.485 0.000 1.278 182 A HN 0.342 nan 8.150 nan 0.000 0.416 183 H N -0.621 118.427 119.070 -0.037 0.000 3.016 183 H HA 0.895 5.453 4.556 0.003 0.000 0.362 183 H C -0.742 174.349 175.328 -0.394 0.000 1.233 183 H CA -0.727 55.210 56.048 -0.185 0.000 1.124 183 H CB 1.953 31.595 29.762 -0.199 0.000 1.850 183 H HN 1.557 nan 8.280 nan 0.000 0.549 184 A N 1.926 124.551 122.820 -0.324 0.000 2.549 184 A HA 0.569 4.891 4.320 0.003 0.000 0.297 184 A C -1.871 175.382 177.584 -0.552 0.000 1.061 184 A CA -0.773 51.041 52.037 -0.371 0.000 0.690 184 A CB 1.460 20.388 19.000 -0.119 0.000 1.287 184 A HN 0.465 nan 8.150 nan 0.000 0.402 185 F N 1.040 120.876 119.950 -0.191 0.000 2.397 185 F HA 0.567 5.097 4.527 0.005 0.000 0.331 185 F C 1.372 177.097 175.800 -0.125 0.000 1.090 185 F CA 0.272 58.157 58.000 -0.192 0.000 1.065 185 F CB 1.633 40.526 39.000 -0.178 0.000 1.184 185 F HN 0.759 nan 8.300 nan 0.000 0.499 186 G N 1.518 110.322 108.800 0.006 0.000 2.651 186 G HA2 0.375 4.337 3.960 0.003 0.000 0.260 186 G HA3 0.375 4.337 3.960 0.003 0.000 0.260 186 G C -2.771 172.015 174.900 -0.190 0.000 1.216 186 G CA -1.459 43.595 45.100 -0.078 0.000 0.913 186 G HN 0.322 nan 8.290 nan 0.000 0.535 187 P HA 0.322 nan 4.420 nan 0.000 0.263 187 P C 0.489 177.296 177.300 -0.822 0.000 1.175 187 P CA 1.091 63.494 63.100 -1.162 0.000 0.761 187 P CB 0.893 31.776 31.700 -1.362 0.000 0.794 188 G N 1.023 109.286 108.800 -0.894 0.000 2.320 188 G HA2 0.275 4.236 3.960 0.003 0.000 0.297 188 G HA3 0.275 4.236 3.960 0.003 0.000 0.297 188 G C -1.052 173.790 174.900 -0.097 0.000 1.344 188 G CA -0.616 44.264 45.100 -0.366 0.000 0.851 188 G HN 0.319 nan 8.290 nan 0.000 0.567 189 S N -0.403 115.293 115.700 -0.007 0.000 2.600 189 S HA 0.614 5.086 4.470 0.003 0.000 0.265 189 S C 1.438 176.062 174.600 0.040 0.000 1.325 189 S CA 1.294 59.536 58.200 0.070 0.000 1.002 189 S CB 0.779 64.008 63.200 0.048 0.000 0.921 189 S HN 2.503 nan 8.310 nan 0.000 0.554 190 G N 1.407 110.244 108.800 0.062 0.000 2.596 190 G HA2 -0.321 3.641 3.960 0.003 0.000 0.304 190 G HA3 -0.321 3.641 3.960 0.003 0.000 0.304 190 G C 0.751 175.662 174.900 0.018 0.000 1.189 190 G CA 0.432 45.548 45.100 0.028 0.000 0.986 190 G HN 0.732 nan 8.290 nan 0.000 0.548 191 I N 3.240 123.761 120.570 -0.081 0.000 2.756 191 I HA 0.184 4.356 4.170 0.003 0.000 0.262 191 I C 1.984 178.002 176.117 -0.165 0.000 1.225 191 I CA 1.100 62.286 61.300 -0.190 0.000 1.472 191 I CB -0.830 36.887 38.000 -0.472 0.000 1.094 191 I HN 0.754 nan 8.210 nan 0.000 0.454 192 G N 0.196 108.944 108.800 -0.086 0.000 2.287 192 G HA2 0.251 4.213 3.960 0.003 0.000 0.235 192 G HA3 0.251 4.213 3.960 0.003 0.000 0.235 192 G C 1.053 176.063 174.900 0.184 0.000 1.258 192 G CA 0.223 45.320 45.100 -0.005 0.000 0.884 192 G HN 0.675 nan 8.290 nan 0.000 0.518 193 G N 2.065 111.007 108.800 0.236 0.000 2.267 193 G HA2 -0.277 3.685 3.960 0.003 0.000 0.257 193 G HA3 -0.277 3.685 3.960 0.003 0.000 0.257 193 G C 0.302 175.405 174.900 0.339 0.000 0.998 193 G CA 0.524 45.890 45.100 0.444 0.000 0.620 193 G HN 0.832 nan 8.290 nan 0.000 0.529 194 D N 1.182 121.761 120.400 0.299 0.000 2.372 194 D HA 0.598 5.240 4.640 0.003 0.000 0.243 194 D C 0.471 176.876 176.300 0.175 0.000 1.121 194 D CA 1.073 55.237 54.000 0.273 0.000 0.898 194 D CB 1.366 42.342 40.800 0.293 0.000 1.202 194 D HN 0.874 nan 8.370 nan 0.000 0.428 195 A N 2.616 125.543 122.820 0.179 0.000 2.319 195 A HA 0.456 4.778 4.320 0.003 0.000 0.310 195 A C -0.964 176.709 177.584 0.148 0.000 1.152 195 A CA -0.650 51.402 52.037 0.025 0.000 0.783 195 A CB 0.569 19.580 19.000 0.018 0.000 1.184 195 A HN 0.669 nan 8.150 nan 0.000 0.474 196 H N 0.963 119.943 119.070 -0.151 0.000 2.469 196 H HA 0.570 5.128 4.556 0.002 0.000 0.342 196 H C -1.527 173.546 175.328 -0.425 0.000 1.115 196 H CA -0.465 55.527 56.048 -0.094 0.000 1.204 196 H CB 1.798 31.634 29.762 0.124 0.000 1.492 196 H HN 0.593 nan 8.280 nan 0.000 0.499 197 F N 1.008 120.829 119.950 -0.215 0.000 2.507 197 F HA 0.087 4.616 4.527 0.002 0.000 0.325 197 F C 0.213 175.799 175.800 -0.356 0.000 1.116 197 F CA -1.010 56.725 58.000 -0.441 0.000 0.930 197 F CB 1.506 39.858 39.000 -1.081 0.000 1.146 197 F HN 0.513 nan 8.300 nan 0.000 0.447 198 D N 2.616 122.738 120.400 -0.463 0.000 2.346 198 D HA -0.011 4.631 4.640 0.003 0.000 0.260 198 D C 1.025 177.438 176.300 0.188 0.000 1.252 198 D CA 0.338 53.933 54.000 -0.674 0.000 0.895 198 D CB 1.053 41.275 40.800 -0.964 0.000 1.097 198 D HN 0.582 nan 8.370 nan 0.000 0.489 199 E N 2.519 122.865 120.200 0.243 0.000 2.338 199 E HA -0.138 4.214 4.350 0.003 0.000 0.197 199 E C 0.687 177.395 176.600 0.179 0.000 1.007 199 E CA 0.897 57.510 56.400 0.355 0.000 0.849 199 E CB 0.151 30.017 29.700 0.275 0.000 0.774 199 E HN 0.430 nan 8.360 nan 0.000 0.506 200 D N 0.501 120.942 120.400 0.067 0.000 2.348 200 D HA -0.060 4.582 4.640 0.003 0.000 0.216 200 D C -0.029 176.213 176.300 -0.097 0.000 0.970 200 D CA 0.458 54.460 54.000 0.003 0.000 0.889 200 D CB 0.059 40.862 40.800 0.006 0.000 0.912 200 D HN 0.189 nan 8.370 nan 0.000 0.524 201 E N 0.004 120.068 120.200 -0.228 0.000 2.374 201 E HA 0.103 4.454 4.350 0.003 0.000 0.260 201 E C -0.324 175.979 176.600 -0.494 0.000 1.101 201 E CA -0.535 55.543 56.400 -0.538 0.000 0.907 201 E CB 0.557 29.558 29.700 -1.166 0.000 1.014 201 E HN -0.042 nan 8.360 nan 0.000 0.427 202 F N 2.185 121.790 119.950 -0.574 0.000 2.335 202 F HA 0.257 4.786 4.527 0.003 0.000 0.365 202 F C -0.840 174.732 175.800 -0.379 0.000 1.122 202 F CA -1.204 56.576 58.000 -0.367 0.000 1.151 202 F CB 0.196 39.076 39.000 -0.200 0.000 1.282 202 F HN 0.306 nan 8.300 nan 0.000 0.513 203 W N 5.212 126.252 121.300 -0.434 0.000 2.287 203 W HA 0.451 5.113 4.660 0.004 0.000 0.313 203 W C 0.174 176.377 176.519 -0.527 0.000 1.267 203 W CA -0.323 56.817 57.345 -0.343 0.000 1.201 203 W CB 1.167 30.515 29.460 -0.187 0.000 1.196 203 W HN 0.571 nan 8.180 nan 0.000 0.536 204 T N -2.178 112.346 114.554 -0.050 0.000 2.896 204 T HA 0.324 4.676 4.350 0.003 0.000 0.297 204 T C 0.857 175.602 174.700 0.074 0.000 1.108 204 T CA -0.289 61.761 62.100 -0.083 0.000 1.004 204 T CB 1.520 70.344 68.868 -0.073 0.000 1.159 204 T HN 0.461 nan 8.240 nan 0.000 0.499 205 T N -1.625 112.979 114.554 0.084 0.000 2.857 205 T HA 0.035 4.387 4.350 0.003 0.000 0.266 205 T C 0.924 175.622 174.700 -0.004 0.000 1.048 205 T CA 0.761 62.917 62.100 0.093 0.000 1.139 205 T CB -0.540 68.419 68.868 0.152 0.000 0.874 205 T HN 0.764 nan 8.240 nan 0.000 0.455 206 H N 0.654 119.790 119.070 0.111 0.000 3.941 206 H HA 0.420 4.978 4.556 0.003 0.000 0.343 206 H C 1.699 176.994 175.328 -0.056 0.000 1.508 206 H CA 0.259 56.386 56.048 0.132 0.000 1.343 206 H CB 0.468 30.266 29.762 0.061 0.000 0.810 206 H HN 0.344 nan 8.280 nan 0.000 0.757 207 S N 0.126 115.650 115.700 -0.293 0.000 2.575 207 S HA 0.052 4.524 4.470 0.003 0.000 0.215 207 S C 1.822 176.303 174.600 -0.198 0.000 0.966 207 S CA 0.385 58.190 58.200 -0.658 0.000 0.911 207 S CB -0.275 62.275 63.200 -1.082 0.000 0.780 207 S HN 0.646 nan 8.310 nan 0.000 0.514 208 G N 1.054 109.826 108.800 -0.045 0.000 2.448 208 G HA2 0.347 4.308 3.960 0.003 0.000 0.219 208 G HA3 0.347 4.308 3.960 0.003 0.000 0.219 208 G C 0.714 175.680 174.900 0.110 0.000 1.127 208 G CA 0.643 45.770 45.100 0.045 0.000 0.766 208 G HN 0.753 nan 8.290 nan 0.000 0.552 209 G N -1.270 107.582 108.800 0.087 0.000 3.382 209 G HA2 0.440 4.402 3.960 0.003 0.000 0.183 209 G HA3 0.440 4.402 3.960 0.003 0.000 0.183 209 G C -0.892 173.969 174.900 -0.064 0.000 1.246 209 G CA 0.134 45.277 45.100 0.072 0.000 0.828 209 G HN 0.095 nan 8.290 nan 0.000 0.728 210 T N 2.101 116.520 114.554 -0.225 0.000 2.743 210 T HA 0.336 4.687 4.350 0.003 0.000 0.292 210 T C 0.002 174.735 174.700 0.055 0.000 0.972 210 T CA -0.463 61.441 62.100 -0.327 0.000 0.967 210 T CB 0.875 69.267 68.868 -0.793 0.000 0.926 210 T HN 0.403 nan 8.240 nan 0.000 0.459 211 N N 3.210 122.124 118.700 0.357 0.000 2.440 211 N HA -0.022 4.720 4.740 0.003 0.000 0.265 211 N C 0.951 176.746 175.510 0.475 0.000 1.239 211 N CA -0.302 53.013 53.050 0.441 0.000 0.909 211 N CB 0.671 39.509 38.487 0.584 0.000 1.066 211 N HN 0.438 nan 8.380 nan 0.000 0.474 212 L N 6.911 128.376 121.223 0.404 0.000 2.027 212 L HA -0.064 4.278 4.340 0.003 0.000 0.206 212 L C 1.958 178.886 176.870 0.096 0.000 1.074 212 L CA 1.617 56.599 54.840 0.237 0.000 0.745 212 L CB -1.051 41.034 42.059 0.043 0.000 0.898 212 L HN 0.693 nan 8.230 nan 0.000 0.433 213 F N -0.148 119.789 119.950 -0.023 0.000 2.043 213 F HA -0.324 4.205 4.527 0.003 0.000 0.297 213 F C 2.103 177.809 175.800 -0.156 0.000 1.118 213 F CA 2.295 60.219 58.000 -0.126 0.000 1.202 213 F CB -0.389 38.521 39.000 -0.151 0.000 0.965 213 F HN 0.075 nan 8.300 nan 0.000 0.482 214 L N -0.250 120.809 121.223 -0.273 0.000 2.042 214 L HA -0.247 4.095 4.340 0.003 0.000 0.210 214 L C 2.396 179.148 176.870 -0.196 0.000 1.076 214 L CA 1.937 56.503 54.840 -0.456 0.000 0.749 214 L CB -1.183 40.776 42.059 -0.167 0.000 0.893 214 L HN 0.236 nan 8.230 nan 0.000 0.432 215 T N -0.265 114.356 114.554 0.111 0.000 2.821 215 T HA -0.130 4.222 4.350 0.003 0.000 0.267 215 T C 1.954 176.772 174.700 0.197 0.000 1.046 215 T CA 1.242 63.492 62.100 0.252 0.000 1.139 215 T CB -0.199 68.973 68.868 0.506 0.000 0.871 215 T HN 0.443 nan 8.240 nan 0.000 0.454 216 A N 0.915 123.785 122.820 0.083 0.000 1.968 216 A HA 0.052 4.374 4.320 0.003 0.000 0.217 216 A C 2.540 180.032 177.584 -0.153 0.000 1.169 216 A CA 0.805 52.867 52.037 0.041 0.000 0.638 216 A CB -0.802 18.079 19.000 -0.199 0.000 0.812 216 A HN 0.349 nan 8.150 nan 0.000 0.446 217 V N -0.438 119.281 119.914 -0.325 0.000 2.343 217 V HA -0.311 3.811 4.120 0.003 0.000 0.247 217 V C 2.431 178.605 176.094 0.132 0.000 1.051 217 V CA 2.525 64.684 62.300 -0.234 0.000 1.036 217 V CB -1.018 30.408 31.823 -0.663 0.000 0.654 217 V HN 0.858 nan 8.190 nan 0.000 0.451 218 H N 0.446 119.498 119.070 -0.029 0.000 2.293 218 H HA -0.113 4.445 4.556 0.003 0.000 0.300 218 H C 2.200 177.482 175.328 -0.077 0.000 1.082 218 H CA 2.025 58.077 56.048 0.008 0.000 1.308 218 H CB -0.243 29.534 29.762 0.026 0.000 1.375 218 H HN 0.344 nan 8.280 nan 0.000 0.495 219 A N 0.736 123.620 122.820 0.106 0.000 1.892 219 A HA -0.177 4.144 4.320 0.003 0.000 0.218 219 A C 2.524 180.046 177.584 -0.104 0.000 1.188 219 A CA 1.941 53.984 52.037 0.010 0.000 0.631 219 A CB -0.945 17.971 19.000 -0.140 0.000 0.822 219 A HN 0.555 nan 8.150 nan 0.000 0.447 220 I N -0.358 120.106 120.570 -0.176 0.000 2.315 220 I HA -0.178 3.994 4.170 0.003 0.000 0.248 220 I C 2.672 178.506 176.117 -0.471 0.000 1.117 220 I CA 0.884 61.988 61.300 -0.328 0.000 1.404 220 I CB -0.611 37.041 38.000 -0.581 0.000 1.071 220 I HN 0.406 nan 8.210 nan 0.000 0.419 221 G N 0.406 108.875 108.800 -0.552 0.000 2.476 221 G HA2 -0.281 3.680 3.960 0.003 0.000 0.218 221 G HA3 -0.281 3.680 3.960 0.003 0.000 0.218 221 G C 1.520 176.109 174.900 -0.518 0.000 1.164 221 G CA 0.898 45.486 45.100 -0.854 0.000 0.768 221 G HN 0.362 nan 8.290 nan 0.000 0.560 222 H N 0.639 119.515 119.070 -0.323 0.000 2.353 222 H HA 0.002 4.560 4.556 0.003 0.000 0.300 222 H C 3.037 178.271 175.328 -0.157 0.000 1.090 222 H CA 1.371 57.269 56.048 -0.250 0.000 1.327 222 H CB -0.510 29.104 29.762 -0.246 0.000 1.383 222 H HN 0.287 nan 8.280 nan 0.000 0.508 223 S N 0.435 116.147 115.700 0.019 0.000 2.419 223 S HA -0.069 4.403 4.470 0.003 0.000 0.235 223 S C 2.162 176.925 174.600 0.272 0.000 1.019 223 S CA 0.684 58.968 58.200 0.140 0.000 0.982 223 S CB -0.116 63.172 63.200 0.148 0.000 0.789 223 S HN 0.286 nan 8.310 nan 0.000 0.490 224 L N -0.132 121.161 121.223 0.118 0.000 2.567 224 L HA 0.278 4.620 4.340 0.003 0.000 0.225 224 L C 1.594 178.585 176.870 0.201 0.000 1.119 224 L CA 0.422 55.422 54.840 0.267 0.000 0.871 224 L CB -0.033 42.048 42.059 0.037 0.000 1.036 224 L HN 0.481 nan 8.230 nan 0.000 0.459 225 G N 0.136 108.945 108.800 0.014 0.000 2.168 225 G HA2 -0.192 3.770 3.960 0.003 0.000 0.197 225 G HA3 -0.192 3.770 3.960 0.003 0.000 0.197 225 G C 0.060 174.913 174.900 -0.079 0.000 0.997 225 G CA -0.578 44.493 45.100 -0.049 0.000 0.658 225 G HN 0.119 nan 8.290 nan 0.000 0.513 226 L N 0.939 122.089 121.223 -0.121 0.000 2.395 226 L HA 0.636 4.978 4.340 0.003 0.000 0.269 226 L C 1.418 178.236 176.870 -0.087 0.000 1.133 226 L CA -0.011 54.748 54.840 -0.135 0.000 0.812 226 L CB 1.090 43.014 42.059 -0.225 0.000 1.125 226 L HN 0.217 nan 8.230 nan 0.000 0.452 227 G N 0.025 108.786 108.800 -0.065 0.000 2.583 227 G HA2 0.335 4.297 3.960 0.003 0.000 0.280 227 G HA3 0.335 4.297 3.960 0.003 0.000 0.280 227 G C -0.754 174.132 174.900 -0.023 0.000 1.376 227 G CA -0.568 44.498 45.100 -0.057 0.000 1.043 227 G HN 0.637 nan 8.290 nan 0.000 0.538 228 H N -0.974 118.146 119.070 0.082 0.000 2.629 228 H HA 0.399 4.957 4.556 0.003 0.000 0.357 228 H C 0.370 175.746 175.328 0.079 0.000 1.121 228 H CA 0.063 56.157 56.048 0.078 0.000 1.406 228 H CB 1.349 31.162 29.762 0.086 0.000 1.456 228 H HN 0.398 nan 8.280 nan 0.000 0.579 229 S N 0.468 116.331 115.700 0.272 0.000 2.654 229 S HA 0.112 4.584 4.470 0.003 0.000 0.283 229 S C 1.064 175.865 174.600 0.335 0.000 1.180 229 S CA -0.366 57.980 58.200 0.245 0.000 1.021 229 S CB 0.934 64.272 63.200 0.230 0.000 1.018 229 S HN 0.745 nan 8.310 nan 0.000 0.532 230 S N 1.484 117.348 115.700 0.273 0.000 2.535 230 S HA 0.135 4.606 4.470 0.003 0.000 0.214 230 S C 0.116 174.866 174.600 0.250 0.000 0.980 230 S CA -0.226 58.161 58.200 0.313 0.000 0.907 230 S CB -0.204 63.102 63.200 0.176 0.000 0.790 230 S HN 0.720 nan 8.310 nan 0.000 0.510 231 D N 3.287 123.775 120.400 0.147 0.000 2.316 231 D HA 0.291 4.932 4.640 0.003 0.000 0.245 231 D C -1.623 174.464 176.300 -0.355 0.000 1.171 231 D CA -2.362 51.601 54.000 -0.061 0.000 0.856 231 D CB 1.693 42.486 40.800 -0.013 0.000 1.090 231 D HN 0.021 nan 8.370 nan 0.000 0.476 232 P HA -0.112 nan 4.420 nan 0.000 0.222 232 P C 0.555 177.535 177.300 -0.533 0.000 1.147 232 P CA 1.001 63.341 63.100 -1.267 0.000 0.790 232 P CB 0.281 31.477 31.700 -0.840 0.000 0.780 233 K N -0.686 119.543 120.400 -0.285 0.000 2.418 233 K HA 0.215 4.537 4.320 0.003 0.000 0.195 233 K C 1.078 177.641 176.600 -0.062 0.000 1.035 233 K CA -0.023 56.177 56.287 -0.144 0.000 1.003 233 K CB 0.046 32.474 32.500 -0.120 0.000 0.793 233 K HN 0.067 nan 8.250 nan 0.000 0.494 234 A N 0.984 123.795 122.820 -0.016 0.000 2.354 234 A HA 0.125 4.446 4.320 0.003 0.000 0.269 234 A C 1.166 178.858 177.584 0.179 0.000 1.109 234 A CA -0.421 51.665 52.037 0.081 0.000 0.800 234 A CB 1.077 20.148 19.000 0.119 0.000 1.045 234 A HN 0.015 nan 8.150 nan 0.000 0.489 235 V N 2.518 122.551 119.914 0.198 0.000 2.759 235 V HA -0.137 3.985 4.120 0.003 0.000 0.256 235 V C 1.582 177.896 176.094 0.365 0.000 1.080 235 V CA 1.793 64.253 62.300 0.267 0.000 1.101 235 V CB -0.444 31.538 31.823 0.265 0.000 0.698 235 V HN 0.790 nan 8.190 nan 0.000 0.477 236 M N -0.852 118.925 119.600 0.295 0.000 2.618 236 M HA 0.162 4.643 4.480 0.003 0.000 0.240 236 M C 0.527 177.055 176.300 0.381 0.000 1.123 236 M CA -0.391 55.042 55.300 0.220 0.000 1.060 236 M CB -1.204 31.447 32.600 0.085 0.000 1.535 236 M HN 0.328 nan 8.290 nan 0.000 0.507 237 F N 4.633 124.697 119.950 0.189 0.000 2.578 237 F HA 0.141 4.670 4.527 0.003 0.000 0.381 237 F C -1.425 174.395 175.800 0.034 0.000 1.069 237 F CA -2.021 56.035 58.000 0.093 0.000 1.231 237 F CB 0.620 39.648 39.000 0.046 0.000 1.086 237 F HN 0.017 nan 8.300 nan 0.000 0.564 238 P HA 0.075 nan 4.420 nan 0.000 0.235 238 P C -0.949 176.059 177.300 -0.487 0.000 1.725 238 P CA 0.130 62.832 63.100 -0.663 0.000 0.894 238 P CB -0.182 30.900 31.700 -1.029 0.000 1.704 239 T N 0.354 114.733 114.554 -0.292 0.000 2.881 239 T HA 0.207 4.559 4.350 0.003 0.000 0.290 239 T C -1.181 173.543 174.700 0.041 0.000 1.000 239 T CA -0.397 61.663 62.100 -0.067 0.000 0.978 239 T CB 1.036 69.954 68.868 0.083 0.000 0.997 239 T HN -0.019 nan 8.240 nan 0.000 0.443 240 Y N 3.478 123.753 120.300 -0.041 0.000 2.402 240 Y HA 0.483 5.035 4.550 0.003 0.000 0.333 240 Y C 0.239 176.173 175.900 0.057 0.000 1.076 240 Y CA 0.145 58.243 58.100 -0.002 0.000 1.299 240 Y CB 0.386 38.839 38.460 -0.012 0.000 1.197 240 Y HN 0.477 nan 8.280 nan 0.000 0.517 241 K N 6.568 126.631 120.400 -0.562 0.000 2.581 241 K HA 0.161 4.483 4.320 0.003 0.000 0.249 241 K C -1.890 174.422 176.600 -0.479 0.000 0.966 241 K CA -0.848 55.234 56.287 -0.342 0.000 0.811 241 K CB 0.874 33.321 32.500 -0.089 0.000 1.223 241 K HN 0.684 nan 8.250 nan 0.000 0.438 242 Y N 4.191 124.255 120.300 -0.394 0.000 2.620 242 Y HA 0.214 4.765 4.550 0.003 0.000 0.330 242 Y C -0.516 175.338 175.900 -0.077 0.000 1.186 242 Y CA 0.397 58.371 58.100 -0.209 0.000 1.467 242 Y CB 0.640 39.114 38.460 0.023 0.000 1.262 242 Y HN 0.252 nan 8.280 nan 0.000 0.550 243 V N 3.268 122.627 119.914 -0.925 0.000 2.709 243 V HA 0.312 4.434 4.120 0.003 0.000 0.308 243 V C -0.471 175.118 176.094 -0.841 0.000 1.062 243 V CA -1.357 60.590 62.300 -0.589 0.000 0.901 243 V CB 1.701 33.425 31.823 -0.166 0.000 1.003 243 V HN 0.760 nan 8.190 nan 0.000 0.425 244 D N 4.258 124.469 120.400 -0.315 0.000 2.899 244 D HA -0.103 4.539 4.640 0.003 0.000 0.254 244 D C 1.494 177.778 176.300 -0.027 0.000 1.320 244 D CA 0.418 54.411 54.000 -0.012 0.000 0.929 244 D CB 0.624 41.487 40.800 0.106 0.000 1.148 244 D HN 0.754 nan 8.370 nan 0.000 0.571 245 I N 1.461 122.008 120.570 -0.038 0.000 2.916 245 I HA -0.181 3.991 4.170 0.003 0.000 0.267 245 I C 0.827 176.920 176.117 -0.041 0.000 1.263 245 I CA 0.821 62.094 61.300 -0.044 0.000 1.471 245 I CB -0.453 37.445 38.000 -0.170 0.000 1.089 245 I HN 0.148 nan 8.210 nan 0.000 0.468 246 N N 2.037 120.759 118.700 0.036 0.000 2.331 246 N HA -0.085 4.657 4.740 0.003 0.000 0.180 246 N C 1.515 177.050 175.510 0.042 0.000 1.019 246 N CA 1.994 55.072 53.050 0.046 0.000 0.881 246 N CB -0.165 38.376 38.487 0.091 0.000 0.972 246 N HN 0.704 nan 8.380 nan 0.000 0.435 247 T N -3.385 111.203 114.554 0.057 0.000 3.091 247 T HA 0.197 4.548 4.350 0.003 0.000 0.277 247 T C 0.304 175.022 174.700 0.029 0.000 0.996 247 T CA -0.662 61.457 62.100 0.032 0.000 0.897 247 T CB -0.640 68.238 68.868 0.017 0.000 1.109 247 T HN 0.005 nan 8.240 nan 0.000 0.534 248 F N 3.412 123.338 119.950 -0.039 0.000 2.602 248 F HA 0.459 4.988 4.527 0.003 0.000 0.367 248 F C 0.325 176.111 175.800 -0.022 0.000 1.126 248 F CA -0.194 57.796 58.000 -0.017 0.000 1.321 248 F CB 0.408 39.464 39.000 0.093 0.000 1.094 248 F HN 0.057 nan 8.300 nan 0.000 0.594 249 R N 5.702 125.386 120.500 -1.360 0.000 2.626 249 R HA 0.399 4.741 4.340 0.003 0.000 0.274 249 R C -1.348 174.204 176.300 -1.245 0.000 1.031 249 R CA -1.123 54.331 56.100 -1.076 0.000 0.898 249 R CB 1.567 31.582 30.300 -0.474 0.000 1.222 249 R HN 0.643 nan 8.270 nan 0.000 0.455 250 L N 2.564 123.316 121.223 -0.783 0.000 2.540 250 L HA 0.030 4.372 4.340 0.003 0.000 0.276 250 L C 0.744 177.443 176.870 -0.285 0.000 1.212 250 L CA 0.272 54.859 54.840 -0.422 0.000 0.893 250 L CB 0.409 42.274 42.059 -0.324 0.000 1.138 250 L HN 0.771 nan 8.230 nan 0.000 0.491 251 S N 2.295 117.888 115.700 -0.177 0.000 2.585 251 S HA 0.221 4.693 4.470 0.003 0.000 0.273 251 S C 1.215 175.777 174.600 -0.062 0.000 1.339 251 S CA -0.283 57.851 58.200 -0.109 0.000 1.028 251 S CB 1.594 64.757 63.200 -0.061 0.000 0.906 251 S HN 0.713 nan 8.310 nan 0.000 0.528 252 A N 1.638 124.428 122.820 -0.051 0.000 1.997 252 A HA -0.214 4.108 4.320 0.003 0.000 0.221 252 A C 1.766 179.357 177.584 0.012 0.000 1.172 252 A CA 2.283 54.307 52.037 -0.020 0.000 0.645 252 A CB -1.466 17.522 19.000 -0.020 0.000 0.813 252 A HN 1.031 nan 8.150 nan 0.000 0.454 253 D N -0.286 120.123 120.400 0.015 0.000 2.092 253 D HA -0.175 4.467 4.640 0.003 0.000 0.193 253 D C 1.433 177.785 176.300 0.086 0.000 0.994 253 D CA 1.715 55.742 54.000 0.045 0.000 0.828 253 D CB -0.098 40.730 40.800 0.046 0.000 0.963 253 D HN 0.451 nan 8.370 nan 0.000 0.450 254 D N -0.200 120.263 120.400 0.104 0.000 2.117 254 D HA -0.139 4.503 4.640 0.003 0.000 0.197 254 D C 2.333 178.777 176.300 0.240 0.000 0.987 254 D CA 0.735 54.859 54.000 0.206 0.000 0.829 254 D CB -0.246 40.657 40.800 0.172 0.000 0.961 254 D HN 0.399 nan 8.370 nan 0.000 0.460 255 I N 1.106 121.754 120.570 0.131 0.000 2.179 255 I HA -0.243 3.929 4.170 0.003 0.000 0.242 255 I C 2.441 178.634 176.117 0.127 0.000 1.088 255 I CA 0.981 62.358 61.300 0.128 0.000 1.357 255 I CB -0.132 37.898 38.000 0.050 0.000 1.051 255 I HN -0.111 nan 8.210 nan 0.000 0.409 256 R N 1.041 121.594 120.500 0.089 0.000 2.092 256 R HA -0.044 4.298 4.340 0.003 0.000 0.231 256 R C 2.301 178.648 176.300 0.078 0.000 1.119 256 R CA 1.366 57.509 56.100 0.072 0.000 0.970 256 R CB -1.517 28.812 30.300 0.047 0.000 0.864 256 R HN 0.448 nan 8.270 nan 0.000 0.440 257 G N 1.311 110.167 108.800 0.095 0.000 2.433 257 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 257 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 257 G C 1.484 176.436 174.900 0.086 0.000 1.186 257 G CA 0.538 45.685 45.100 0.079 0.000 0.779 257 G HN 0.261 nan 8.290 nan 0.000 0.543 258 I N 0.478 121.147 120.570 0.165 0.000 2.353 258 I HA -0.060 4.112 4.170 0.003 0.000 0.248 258 I C 2.856 179.097 176.117 0.208 0.000 1.119 258 I CA 1.236 62.661 61.300 0.207 0.000 1.417 258 I CB -0.146 38.056 38.000 0.337 0.000 1.078 258 I HN 0.229 nan 8.210 nan 0.000 0.421 259 Q N -0.606 119.294 119.800 0.166 0.000 2.224 259 Q HA -0.134 4.208 4.340 0.003 0.000 0.203 259 Q C 2.245 178.289 176.000 0.073 0.000 0.970 259 Q CA 1.592 57.471 55.803 0.128 0.000 0.865 259 Q CB -0.111 28.688 28.738 0.103 0.000 0.922 259 Q HN 0.444 nan 8.270 nan 0.000 0.445 260 S N 0.791 116.517 115.700 0.044 0.000 2.399 260 S HA -0.082 4.389 4.470 0.003 0.000 0.231 260 S C 1.834 176.399 174.600 -0.058 0.000 1.022 260 S CA 0.875 59.076 58.200 0.001 0.000 0.983 260 S CB -0.057 63.143 63.200 -0.001 0.000 0.803 260 S HN 0.301 nan 8.310 nan 0.000 0.480 261 L N -1.360 119.797 121.223 -0.111 0.000 2.127 261 L HA 0.066 4.408 4.340 0.003 0.000 0.203 261 L C 1.538 178.108 176.870 -0.500 0.000 1.080 261 L CA 1.210 55.833 54.840 -0.362 0.000 0.768 261 L CB -0.253 41.505 42.059 -0.503 0.000 0.924 261 L HN 0.337 nan 8.230 nan 0.000 0.444 262 Y N -0.824 119.506 120.300 0.049 0.000 2.471 262 Y HA 0.433 4.984 4.550 0.002 0.000 0.249 262 Y C 1.206 177.123 175.900 0.028 0.000 1.116 262 Y CA 0.141 58.268 58.100 0.045 0.000 1.240 262 Y CB 0.898 39.354 38.460 -0.006 0.000 1.251 262 Y HN 0.168 nan 8.280 nan 0.000 0.527 263 G N -0.255 108.634 108.800 0.148 0.000 2.685 263 G HA2 0.264 4.225 3.960 0.003 0.000 0.387 263 G HA3 0.264 4.225 3.960 0.003 0.000 0.387 263 G C -0.842 174.114 174.900 0.094 0.000 1.324 263 G CA -0.015 45.149 45.100 0.107 0.000 0.878 263 G HN 1.001 nan 8.290 nan 0.000 0.527 264 H N 0.000 119.113 119.070 0.072 0.000 2.539 264 H HA 0.000 4.558 4.556 0.003 0.000 0.296 264 H CA 0.000 nan 56.048 nan 0.000 1.023 264 H CB 0.000 nan 29.762 nan 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496