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_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHAIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGH 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 3.939 3.960 -0.035 0.000 0.244 106 G C 0.000 174.825 174.900 -0.125 0.000 0.946 106 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 107 P HA 0.552 nan 4.420 nan 0.000 0.274 107 P C -0.208 176.961 177.300 -0.217 0.000 1.231 107 P CA -0.428 62.576 63.100 -0.159 0.000 0.790 107 P CB 1.438 33.044 31.700 -0.157 0.000 0.951 108 V N -2.416 117.384 119.914 -0.190 0.000 2.994 108 V HA 0.534 4.633 4.120 -0.035 0.000 0.318 108 V C -0.750 175.321 176.094 -0.037 0.000 1.085 108 V CA -1.464 60.733 62.300 -0.171 0.000 0.998 108 V CB 0.956 32.592 31.823 -0.312 0.000 1.063 108 V HN 0.486 nan 8.190 nan 0.000 0.447 109 W N 1.639 123.119 121.300 0.299 0.000 2.322 109 W HA 0.410 5.049 4.660 -0.036 0.000 0.328 109 W C 1.613 178.306 176.519 0.290 0.000 1.395 109 W CA 0.007 57.513 57.345 0.269 0.000 1.267 109 W CB 0.180 29.783 29.460 0.238 0.000 1.259 109 W HN 0.617 nan 8.180 nan 0.000 0.560 110 R N 1.784 122.518 120.500 0.391 0.000 2.115 110 R HA -0.077 4.242 4.340 -0.035 0.000 0.226 110 R C 0.794 177.252 176.300 0.263 0.000 1.100 110 R CA 0.910 57.168 56.100 0.262 0.000 0.980 110 R CB -0.033 30.364 30.300 0.162 0.000 0.875 110 R HN 0.413 nan 8.270 nan 0.000 0.445 111 K N -0.554 120.034 120.400 0.314 0.000 2.087 111 K HA 0.159 4.458 4.320 -0.035 0.000 0.255 111 K C -0.337 176.479 176.600 0.360 0.000 0.988 111 K CA -0.563 55.864 56.287 0.234 0.000 0.915 111 K CB 1.059 33.666 32.500 0.179 0.000 1.043 111 K HN -0.074 nan 8.250 nan 0.000 0.457 112 H N -0.388 118.709 119.070 0.046 0.000 2.652 112 H HA 0.122 4.659 4.556 -0.032 0.000 0.274 112 H C -1.266 174.002 175.328 -0.100 0.000 1.021 112 H CA -0.308 55.713 56.048 -0.046 0.000 1.187 112 H CB -0.077 29.678 29.762 -0.011 0.000 1.505 112 H HN 0.587 nan 8.280 nan 0.000 0.530 113 Y N 0.996 121.253 120.300 -0.072 0.000 2.328 113 Y HA 0.508 5.053 4.550 -0.007 0.000 0.333 113 Y C -1.223 174.555 175.900 -0.204 0.000 0.958 113 Y CA -1.070 56.938 58.100 -0.152 0.000 1.167 113 Y CB 0.429 38.836 38.460 -0.088 0.000 1.151 113 Y HN -0.100 nan 8.280 nan 0.000 0.470 114 I N 6.083 126.195 120.570 -0.763 0.000 2.499 114 I HA 0.321 4.470 4.170 -0.035 0.000 0.288 114 I C -0.552 175.244 176.117 -0.534 0.000 1.048 114 I CA -0.820 60.114 61.300 -0.610 0.000 1.062 114 I CB 2.477 40.137 38.000 -0.567 0.000 1.238 114 I HN 0.643 nan 8.210 nan 0.000 0.426 115 T N 2.490 116.787 114.554 -0.427 0.000 2.902 115 T HA 0.682 5.011 4.350 -0.035 0.000 0.283 115 T C -0.755 173.851 174.700 -0.157 0.000 1.009 115 T CA -0.567 61.346 62.100 -0.312 0.000 1.051 115 T CB 1.481 70.208 68.868 -0.236 0.000 0.999 115 T HN 0.500 nan 8.240 nan 0.000 0.474 116 Y N -0.294 119.830 120.300 -0.293 0.000 2.512 116 Y HA 0.810 5.339 4.550 -0.035 0.000 0.348 116 Y C -0.636 175.201 175.900 -0.105 0.000 0.990 116 Y CA -1.551 56.429 58.100 -0.200 0.000 1.033 116 Y CB 1.804 40.074 38.460 -0.318 0.000 1.259 116 Y HN 0.904 nan 8.280 nan 0.000 0.461 117 R N 3.257 123.781 120.500 0.040 0.000 2.575 117 R HA 0.622 4.941 4.340 -0.035 0.000 0.293 117 R C -1.958 174.395 176.300 0.088 0.000 0.983 117 R CA -0.917 55.173 56.100 -0.017 0.000 0.887 117 R CB 1.485 31.779 30.300 -0.010 0.000 1.184 117 R HN 0.899 nan 8.270 nan 0.000 0.445 118 I N 4.202 124.799 120.570 0.045 0.000 2.308 118 I HA 0.057 4.206 4.170 -0.035 0.000 0.293 118 I C 1.316 177.399 176.117 -0.056 0.000 1.078 118 I CA -0.047 61.236 61.300 -0.028 0.000 1.292 118 I CB 1.135 39.010 38.000 -0.208 0.000 1.423 118 I HN 0.708 nan 8.210 nan 0.000 0.493 119 N N 5.281 123.981 118.700 0.001 0.000 2.069 119 N HA -0.154 4.565 4.740 -0.035 0.000 0.191 119 N C 0.132 175.657 175.510 0.025 0.000 1.031 119 N CA 1.411 54.481 53.050 0.033 0.000 0.852 119 N CB 0.231 38.758 38.487 0.068 0.000 1.018 119 N HN 0.773 nan 8.380 nan 0.000 0.423 120 N N -2.291 116.405 118.700 -0.006 0.000 2.708 120 N HA 0.074 4.793 4.740 -0.035 0.000 0.257 120 N C -1.883 173.575 175.510 -0.088 0.000 1.373 120 N CA -0.588 52.480 53.050 0.030 0.000 0.843 120 N CB 0.482 39.038 38.487 0.116 0.000 1.503 120 N HN -0.024 nan 8.380 nan 0.000 0.504 121 Y N -0.112 120.208 120.300 0.033 0.000 2.335 121 Y HA 0.314 4.843 4.550 -0.035 0.000 0.338 121 Y C 1.124 176.834 175.900 -0.317 0.000 0.977 121 Y CA -0.486 57.523 58.100 -0.151 0.000 1.114 121 Y CB 1.821 40.214 38.460 -0.112 0.000 1.182 121 Y HN 0.551 nan 8.280 nan 0.000 0.463 122 T N 5.777 119.909 114.554 -0.703 0.000 2.934 122 T HA 0.021 4.350 4.350 -0.035 0.000 0.306 122 T C -1.409 173.158 174.700 -0.221 0.000 1.042 122 T CA -1.014 60.750 62.100 -0.560 0.000 1.145 122 T CB 0.481 68.801 68.868 -0.913 0.000 0.982 122 T HN 0.517 nan 8.240 nan 0.000 0.544 123 P HA 0.121 nan 4.420 nan 0.000 0.245 123 P C 0.414 177.682 177.300 -0.053 0.000 1.212 123 P CA 0.232 63.305 63.100 -0.046 0.000 0.774 123 P CB 0.293 31.997 31.700 0.005 0.000 0.999 124 D N -0.240 120.092 120.400 -0.113 0.000 2.183 124 D HA 0.013 4.632 4.640 -0.035 0.000 0.203 124 D C 1.083 177.241 176.300 -0.237 0.000 0.969 124 D CA 1.205 55.072 54.000 -0.221 0.000 0.842 124 D CB -0.074 40.443 40.800 -0.472 0.000 0.957 124 D HN 0.292 nan 8.370 nan 0.000 0.484 125 M N 0.313 119.806 119.600 -0.179 0.000 2.662 125 M HA 0.231 4.690 4.480 -0.035 0.000 0.310 125 M C -0.339 175.906 176.300 -0.092 0.000 1.204 125 M CA -1.162 54.062 55.300 -0.127 0.000 0.891 125 M CB 2.199 34.728 32.600 -0.119 0.000 1.732 125 M HN -0.235 nan 8.290 nan 0.000 0.467 126 N N 0.518 119.176 118.700 -0.071 0.000 2.444 126 N HA 0.184 4.903 4.740 -0.035 0.000 0.255 126 N C 0.345 175.799 175.510 -0.092 0.000 1.255 126 N CA -0.197 52.805 53.050 -0.079 0.000 0.933 126 N CB 0.730 39.178 38.487 -0.066 0.000 1.143 126 N HN 0.629 nan 8.380 nan 0.000 0.453 127 R N 0.183 120.586 120.500 -0.162 0.000 2.096 127 R HA -0.193 4.126 4.340 -0.035 0.000 0.240 127 R C 1.303 177.542 176.300 -0.102 0.000 1.139 127 R CA 2.051 57.983 56.100 -0.280 0.000 0.952 127 R CB -0.157 29.856 30.300 -0.479 0.000 0.854 127 R HN 0.772 nan 8.270 nan 0.000 0.436 128 E N -0.176 119.983 120.200 -0.069 0.000 2.110 128 E HA -0.184 4.145 4.350 -0.035 0.000 0.193 128 E C 1.518 178.151 176.600 0.054 0.000 0.988 128 E CA 1.139 57.539 56.400 0.000 0.000 0.804 128 E CB -0.048 29.637 29.700 -0.025 0.000 0.745 128 E HN 0.373 nan 8.360 nan 0.000 0.458 129 D N 0.370 120.778 120.400 0.013 0.000 2.144 129 D HA -0.094 4.525 4.640 -0.035 0.000 0.200 129 D C 2.082 178.444 176.300 0.103 0.000 0.978 129 D CA 0.607 54.624 54.000 0.028 0.000 0.833 129 D CB -0.033 40.744 40.800 -0.038 0.000 0.961 129 D HN 0.015 nan 8.370 nan 0.000 0.470 130 V N 1.565 121.536 119.914 0.096 0.000 2.295 130 V HA -0.212 3.887 4.120 -0.035 0.000 0.246 130 V C 1.929 178.138 176.094 0.191 0.000 1.049 130 V CA 1.674 64.052 62.300 0.129 0.000 1.024 130 V CB -0.406 31.535 31.823 0.198 0.000 0.648 130 V HN 0.066 nan 8.190 nan 0.000 0.447 131 D N -0.931 119.622 120.400 0.256 0.000 2.104 131 D HA -0.227 4.392 4.640 -0.035 0.000 0.194 131 D C 1.938 178.373 176.300 0.224 0.000 0.994 131 D CA 1.817 55.971 54.000 0.257 0.000 0.830 131 D CB -0.397 40.542 40.800 0.233 0.000 0.959 131 D HN 0.570 nan 8.370 nan 0.000 0.452 132 Y N 1.603 121.951 120.300 0.080 0.000 2.097 132 Y HA -0.261 4.269 4.550 -0.034 0.000 0.282 132 Y C 2.334 178.261 175.900 0.046 0.000 1.152 132 Y CA 2.159 60.288 58.100 0.048 0.000 1.136 132 Y CB -0.437 38.025 38.460 0.004 0.000 0.975 132 Y HN -0.036 nan 8.280 nan 0.000 0.498 133 A N 0.476 123.403 122.820 0.179 0.000 1.883 133 A HA -0.200 4.099 4.320 -0.035 0.000 0.217 133 A C 2.154 179.773 177.584 0.058 0.000 1.186 133 A CA 2.097 54.205 52.037 0.119 0.000 0.624 133 A CB -0.971 18.106 19.000 0.127 0.000 0.822 133 A HN 0.517 nan 8.150 nan 0.000 0.444 134 I N -0.470 120.116 120.570 0.027 0.000 2.202 134 I HA -0.169 3.980 4.170 -0.035 0.000 0.242 134 I C 2.541 178.674 176.117 0.027 0.000 1.091 134 I CA 1.605 62.888 61.300 -0.030 0.000 1.368 134 I CB -1.312 36.703 38.000 0.025 0.000 1.058 134 I HN 0.459 nan 8.210 nan 0.000 0.410 135 R N 1.296 121.857 120.500 0.103 0.000 2.096 135 R HA -0.206 4.113 4.340 -0.035 0.000 0.240 135 R C 2.193 178.518 176.300 0.041 0.000 1.139 135 R CA 1.525 57.700 56.100 0.124 0.000 0.952 135 R CB 0.002 30.362 30.300 0.099 0.000 0.854 135 R HN 0.176 nan 8.270 nan 0.000 0.436 136 K N 0.223 120.571 120.400 -0.087 0.000 2.097 136 K HA -0.064 4.235 4.320 -0.035 0.000 0.206 136 K C 1.983 178.671 176.600 0.146 0.000 1.049 136 K CA 1.309 57.548 56.287 -0.081 0.000 0.933 136 K CB -0.418 31.863 32.500 -0.365 0.000 0.717 136 K HN 0.303 nan 8.250 nan 0.000 0.442 137 A N 0.423 123.302 122.820 0.099 0.000 1.877 137 A HA -0.105 4.194 4.320 -0.035 0.000 0.216 137 A C 2.160 179.613 177.584 -0.218 0.000 1.186 137 A CA 1.162 53.096 52.037 -0.172 0.000 0.620 137 A CB -0.764 18.012 19.000 -0.373 0.000 0.822 137 A HN 0.210 nan 8.150 nan 0.000 0.443 138 F N -0.108 119.721 119.950 -0.202 0.000 2.134 138 F HA -0.205 4.304 4.527 -0.030 0.000 0.299 138 F C 2.770 178.562 175.800 -0.013 0.000 1.097 138 F CA 1.780 59.589 58.000 -0.318 0.000 1.264 138 F CB -0.275 38.367 39.000 -0.598 0.000 1.001 138 F HN 0.267 nan 8.300 nan 0.000 0.479 139 Q N -0.107 119.818 119.800 0.209 0.000 2.135 139 Q HA -0.198 4.121 4.340 -0.035 0.000 0.204 139 Q C 2.372 178.455 176.000 0.140 0.000 0.981 139 Q CA 1.638 57.554 55.803 0.188 0.000 0.856 139 Q CB -0.355 28.446 28.738 0.104 0.000 0.902 139 Q HN 0.271 nan 8.270 nan 0.000 0.425 140 V N -0.598 119.346 119.914 0.049 0.000 2.324 140 V HA -0.284 3.815 4.120 -0.035 0.000 0.250 140 V C 1.531 177.540 176.094 -0.141 0.000 1.060 140 V CA 2.071 64.317 62.300 -0.090 0.000 1.042 140 V CB -0.542 31.135 31.823 -0.244 0.000 0.650 140 V HN 0.505 nan 8.190 nan 0.000 0.450 141 W N 0.165 121.534 121.300 0.114 0.000 2.453 141 W HA -0.086 4.553 4.660 -0.035 0.000 0.289 141 W C 2.865 179.516 176.519 0.220 0.000 1.215 141 W CA 1.003 58.438 57.345 0.150 0.000 1.297 141 W CB -0.586 28.948 29.460 0.123 0.000 1.113 141 W HN 0.301 nan 8.180 nan 0.000 0.551 142 S N -0.322 115.697 115.700 0.532 0.000 2.447 142 S HA -0.208 4.241 4.470 -0.035 0.000 0.233 142 S C 1.425 176.125 174.600 0.167 0.000 1.006 142 S CA 1.410 59.798 58.200 0.313 0.000 0.957 142 S CB -0.945 62.444 63.200 0.315 0.000 0.773 142 S HN 0.446 nan 8.310 nan 0.000 0.507 143 N N 0.856 119.650 118.700 0.156 0.000 2.289 143 N HA -0.071 4.648 4.740 -0.035 0.000 0.184 143 N C 1.238 176.794 175.510 0.077 0.000 1.016 143 N CA 1.358 54.462 53.050 0.090 0.000 0.872 143 N CB 0.035 38.559 38.487 0.061 0.000 0.973 143 N HN 0.540 nan 8.380 nan 0.000 0.433 144 V N -2.881 117.098 119.914 0.108 0.000 3.276 144 V HA 0.335 4.434 4.120 -0.035 0.000 0.319 144 V C 0.172 176.342 176.094 0.126 0.000 1.427 144 V CA -0.136 62.227 62.300 0.104 0.000 1.102 144 V CB -0.091 31.794 31.823 0.104 0.000 1.020 144 V HN 0.156 nan 8.190 nan 0.000 0.456 145 T N -3.182 111.439 114.554 0.112 0.000 2.865 145 T HA 0.599 4.928 4.350 -0.035 0.000 0.294 145 T C -2.463 172.225 174.700 -0.021 0.000 1.119 145 T CA -1.106 61.031 62.100 0.063 0.000 1.007 145 T CB 1.796 70.692 68.868 0.046 0.000 1.225 145 T HN 0.017 nan 8.240 nan 0.000 0.515 146 P HA 0.228 nan 4.420 nan 0.000 0.245 146 P C 0.091 177.231 177.300 -0.266 0.000 1.212 146 P CA -0.108 62.919 63.100 -0.122 0.000 0.774 146 P CB -0.033 31.627 31.700 -0.066 0.000 0.999 147 L N 0.648 121.637 121.223 -0.390 0.000 2.380 147 L HA 0.214 4.533 4.340 -0.035 0.000 0.273 147 L C 0.874 177.365 176.870 -0.631 0.000 1.138 147 L CA 0.026 54.502 54.840 -0.607 0.000 0.832 147 L CB 0.288 41.863 42.059 -0.807 0.000 1.124 147 L HN -0.210 nan 8.230 nan 0.000 0.454 148 K N 3.741 123.743 120.400 -0.663 0.000 2.292 148 K HA 0.552 4.851 4.320 -0.035 0.000 0.257 148 K C -1.079 175.074 176.600 -0.743 0.000 0.940 148 K CA -0.474 55.519 56.287 -0.490 0.000 0.811 148 K CB 2.081 34.499 32.500 -0.137 0.000 1.120 148 K HN 0.171 nan 8.250 nan 0.000 0.428 149 F N 0.089 119.933 119.950 -0.178 0.000 2.508 149 F HA 0.421 4.929 4.527 -0.031 0.000 0.325 149 F C 0.654 176.309 175.800 -0.242 0.000 1.090 149 F CA -0.744 57.074 58.000 -0.304 0.000 0.945 149 F CB 2.181 40.966 39.000 -0.359 0.000 1.156 149 F HN 0.272 nan 8.300 nan 0.000 0.463 150 S N 2.604 118.214 115.700 -0.150 0.000 2.619 150 S HA 0.355 4.804 4.470 -0.035 0.000 0.280 150 S C -1.099 173.242 174.600 -0.431 0.000 1.150 150 S CA -0.845 57.229 58.200 -0.211 0.000 0.978 150 S CB 0.971 64.019 63.200 -0.255 0.000 1.041 150 S HN 0.658 nan 8.310 nan 0.000 0.485 151 K N 5.130 125.182 120.400 -0.579 0.000 2.234 151 K HA 0.533 4.832 4.320 -0.035 0.000 0.282 151 K C -0.242 176.090 176.600 -0.447 0.000 1.039 151 K CA -0.465 55.242 56.287 -0.966 0.000 0.928 151 K CB 0.322 32.324 32.500 -0.831 0.000 1.039 151 K HN 0.733 nan 8.250 nan 0.000 0.470 152 I N 0.223 120.564 120.570 -0.381 0.000 3.002 152 I HA 0.428 4.577 4.170 -0.035 0.000 0.310 152 I C -0.231 175.810 176.117 -0.128 0.000 1.087 152 I CA -0.919 60.270 61.300 -0.185 0.000 1.017 152 I CB 2.079 40.005 38.000 -0.124 0.000 1.226 152 I HN 0.470 nan 8.210 nan 0.000 0.443 153 N N 0.935 119.597 118.700 -0.063 0.000 2.160 153 N HA 0.245 4.964 4.740 -0.035 0.000 0.226 153 N C -0.850 174.655 175.510 -0.008 0.000 1.256 153 N CA 0.236 53.273 53.050 -0.023 0.000 0.890 153 N CB 1.080 39.568 38.487 0.001 0.000 1.116 153 N HN 0.768 nan 8.380 nan 0.000 0.517 154 T N -0.645 113.900 114.554 -0.016 0.000 2.912 154 T HA 0.647 4.976 4.350 -0.035 0.000 0.299 154 T C -0.005 174.692 174.700 -0.005 0.000 1.052 154 T CA 0.268 62.365 62.100 -0.005 0.000 0.996 154 T CB 1.618 70.484 68.868 -0.003 0.000 1.070 154 T HN 0.388 nan 8.240 nan 0.000 0.465 155 G N 3.014 111.815 108.800 0.003 0.000 2.542 155 G HA2 -0.140 3.799 3.960 -0.035 0.000 0.235 155 G HA3 -0.140 3.799 3.960 -0.035 0.000 0.235 155 G C -0.670 174.235 174.900 0.008 0.000 1.286 155 G CA -0.442 44.661 45.100 0.006 0.000 0.904 155 G HN 0.730 nan 8.290 nan 0.000 0.577 156 M N 1.321 120.927 119.600 0.011 0.000 2.125 156 M HA 0.585 5.044 4.480 -0.035 0.000 0.321 156 M C 0.555 176.860 176.300 0.009 0.000 0.983 156 M CA -0.287 55.023 55.300 0.017 0.000 0.934 156 M CB 1.276 33.892 32.600 0.026 0.000 1.542 156 M HN 1.250 nan 8.290 nan 0.000 0.424 157 A N 3.014 125.838 122.820 0.006 0.000 2.340 157 A HA 0.271 4.570 4.320 -0.035 0.000 0.268 157 A C 0.668 178.261 177.584 0.014 0.000 1.100 157 A CA -0.402 51.628 52.037 -0.011 0.000 0.803 157 A CB 0.391 19.388 19.000 -0.006 0.000 1.043 157 A HN 0.844 nan 8.150 nan 0.000 0.488 158 D N 0.741 121.117 120.400 -0.040 0.000 2.097 158 D HA -0.052 4.567 4.640 -0.035 0.000 0.197 158 D C 0.263 176.620 176.300 0.096 0.000 0.984 158 D CA 1.650 55.629 54.000 -0.034 0.000 0.826 158 D CB 0.017 40.571 40.800 -0.410 0.000 0.973 158 D HN 0.544 nan 8.370 nan 0.000 0.460 159 I N 1.603 122.219 120.570 0.078 0.000 2.354 159 I HA 0.148 4.297 4.170 -0.035 0.000 0.286 159 I C -0.646 175.583 176.117 0.187 0.000 1.007 159 I CA -0.805 60.604 61.300 0.183 0.000 1.167 159 I CB 1.947 40.092 38.000 0.241 0.000 1.320 159 I HN -0.172 nan 8.210 nan 0.000 0.458 160 L N 8.439 129.768 121.223 0.176 0.000 2.276 160 L HA 0.445 4.764 4.340 -0.035 0.000 0.286 160 L C -0.415 176.575 176.870 0.200 0.000 1.061 160 L CA -0.178 54.765 54.840 0.171 0.000 0.807 160 L CB 1.408 43.559 42.059 0.154 0.000 1.177 160 L HN 0.269 nan 8.230 nan 0.000 0.429 161 V N 6.222 126.245 119.914 0.183 0.000 2.370 161 V HA 0.499 4.598 4.120 -0.035 0.000 0.279 161 V C -0.318 175.828 176.094 0.087 0.000 1.029 161 V CA -0.520 61.871 62.300 0.153 0.000 0.870 161 V CB 1.505 33.395 31.823 0.112 0.000 0.984 161 V HN 0.526 nan 8.190 nan 0.000 0.451 162 V N 5.598 125.573 119.914 0.102 0.000 2.588 162 V HA 0.530 4.629 4.120 -0.035 0.000 0.304 162 V C -0.816 175.220 176.094 -0.096 0.000 1.042 162 V CA -0.627 61.710 62.300 0.062 0.000 0.877 162 V CB 1.895 33.772 31.823 0.090 0.000 0.996 162 V HN 0.654 nan 8.190 nan 0.000 0.425 163 F N 3.098 123.080 119.950 0.052 0.000 2.411 163 F HA 0.836 5.342 4.527 -0.035 0.000 0.352 163 F C 0.477 176.313 175.800 0.060 0.000 1.123 163 F CA -0.200 57.827 58.000 0.045 0.000 1.044 163 F CB 1.845 40.824 39.000 -0.035 0.000 1.135 163 F HN 0.649 nan 8.300 nan 0.000 0.461 164 A N 3.953 126.911 122.820 0.230 0.000 2.604 164 A HA 0.825 5.124 4.320 -0.035 0.000 0.295 164 A C -1.144 176.601 177.584 0.269 0.000 1.067 164 A CA -1.145 51.003 52.037 0.185 0.000 0.683 164 A CB 1.694 20.724 19.000 0.050 0.000 1.281 164 A HN 0.816 nan 8.150 nan 0.000 0.407 165 R N 1.008 121.667 120.500 0.265 0.000 2.720 165 R HA 0.806 5.125 4.340 -0.035 0.000 0.272 165 R C 0.727 177.231 176.300 0.341 0.000 0.991 165 R CA -0.030 56.248 56.100 0.298 0.000 1.010 165 R CB 0.940 31.359 30.300 0.199 0.000 1.141 165 R HN 2.350 nan 8.270 nan 0.000 0.494 166 G N 1.142 110.163 108.800 0.368 0.000 2.614 166 G HA2 -0.333 3.606 3.960 -0.035 0.000 0.303 166 G HA3 -0.333 3.606 3.960 -0.035 0.000 0.303 166 G C -0.088 175.010 174.900 0.331 0.000 1.270 166 G CA 0.173 45.454 45.100 0.302 0.000 0.988 166 G HN 1.080 nan 8.290 nan 0.000 0.551 167 A N 1.247 124.185 122.820 0.196 0.000 2.454 167 A HA 0.570 4.869 4.320 -0.035 0.000 0.260 167 A C 0.797 178.463 177.584 0.135 0.000 1.106 167 A CA 1.005 53.101 52.037 0.099 0.000 0.780 167 A CB -0.184 18.848 19.000 0.054 0.000 1.044 167 A HN 1.745 nan 8.150 nan 0.000 0.498 168 H N 1.785 120.869 119.070 0.023 0.000 2.777 168 H HA 0.391 4.926 4.556 -0.035 0.000 0.244 168 H C 0.727 176.038 175.328 -0.029 0.000 1.185 168 H CA 0.305 56.351 56.048 -0.003 0.000 0.945 168 H CB -0.236 29.508 29.762 -0.030 0.000 1.994 168 H HN 1.419 nan 8.280 nan 0.000 0.638 169 G N 1.568 110.289 108.800 -0.132 0.000 2.201 169 G HA2 -0.275 3.664 3.960 -0.035 0.000 0.212 169 G HA3 -0.275 3.664 3.960 -0.035 0.000 0.212 169 G C -0.147 174.667 174.900 -0.144 0.000 0.994 169 G CA 0.226 45.279 45.100 -0.078 0.000 0.644 169 G HN 0.708 nan 8.290 nan 0.000 0.508 170 D N -0.663 119.602 120.400 -0.226 0.000 2.588 170 D HA 0.664 5.283 4.640 -0.035 0.000 0.268 170 D C 0.258 176.554 176.300 -0.006 0.000 1.176 170 D CA -1.416 52.464 54.000 -0.199 0.000 1.080 170 D CB -0.039 40.779 40.800 0.029 0.000 1.186 170 D HN -0.107 nan 8.370 nan 0.000 0.619 171 F N -0.567 119.329 119.950 -0.090 0.000 2.819 171 F HA 0.234 4.741 4.527 -0.033 0.000 0.294 171 F C 0.193 175.666 175.800 -0.545 0.000 1.166 171 F CA -0.533 57.300 58.000 -0.278 0.000 1.374 171 F CB -0.621 38.211 39.000 -0.279 0.000 0.956 171 F HN 0.268 nan 8.300 nan 0.000 0.509 172 H N -0.174 118.901 119.070 0.009 0.000 2.511 172 H HA 0.464 4.999 4.556 -0.035 0.000 0.228 172 H C 0.293 175.607 175.328 -0.024 0.000 1.424 172 H CA -0.481 55.548 56.048 -0.032 0.000 1.321 172 H CB 0.572 30.203 29.762 -0.218 0.000 1.720 172 H HN 0.112 nan 8.280 nan 0.000 0.512 173 A N 1.307 124.145 122.820 0.030 0.000 2.520 173 A HA 0.230 4.529 4.320 -0.035 0.000 0.235 173 A C -0.074 177.619 177.584 0.182 0.000 1.065 173 A CA 0.096 52.162 52.037 0.049 0.000 0.764 173 A CB 0.040 19.080 19.000 0.067 0.000 1.002 173 A HN 0.265 nan 8.150 nan 0.000 0.502 174 F N 0.516 120.678 119.950 0.354 0.000 2.399 174 F HA 0.276 4.782 4.527 -0.036 0.000 0.313 174 F C 1.291 177.184 175.800 0.154 0.000 1.202 174 F CA 0.079 58.217 58.000 0.230 0.000 1.192 174 F CB 0.664 39.764 39.000 0.166 0.000 1.256 174 F HN 0.669 nan 8.300 nan 0.000 0.558 175 D N -1.116 119.489 120.400 0.343 0.000 2.623 175 D HA 0.368 4.987 4.640 -0.035 0.000 0.252 175 D C 0.656 177.030 176.300 0.123 0.000 1.294 175 D CA 0.242 54.358 54.000 0.193 0.000 0.824 175 D CB -0.007 40.890 40.800 0.161 0.000 1.070 175 D HN 0.774 nan 8.370 nan 0.000 0.487 176 G N 1.069 109.942 108.800 0.122 0.000 2.693 176 G HA2 -0.236 3.703 3.960 -0.035 0.000 0.226 176 G HA3 -0.236 3.703 3.960 -0.035 0.000 0.226 176 G C -0.527 174.382 174.900 0.015 0.000 1.354 176 G CA -0.688 44.452 45.100 0.066 0.000 0.873 176 G HN 0.331 nan 8.290 nan 0.000 0.562 177 K N 1.232 121.627 120.400 -0.009 0.000 2.447 177 K HA 0.460 4.759 4.320 -0.035 0.000 0.281 177 K C 0.956 177.521 176.600 -0.059 0.000 1.031 177 K CA 0.665 56.920 56.287 -0.053 0.000 1.019 177 K CB 0.316 32.786 32.500 -0.050 0.000 0.918 177 K HN 2.376 nan 8.250 nan 0.000 0.476 178 G N 1.650 110.389 108.800 -0.101 0.000 2.760 178 G HA2 0.052 3.991 3.960 -0.035 0.000 0.246 178 G HA3 0.052 3.991 3.960 -0.035 0.000 0.246 178 G C 0.402 175.268 174.900 -0.057 0.000 1.359 178 G CA -0.142 44.905 45.100 -0.088 0.000 0.861 178 G HN 1.083 nan 8.290 nan 0.000 0.541 179 G N -0.812 107.967 108.800 -0.035 0.000 2.561 179 G HA2 -0.099 3.840 3.960 -0.035 0.000 0.289 179 G HA3 -0.099 3.840 3.960 -0.035 0.000 0.289 179 G C 0.674 175.574 174.900 -0.000 0.000 1.169 179 G CA 0.746 45.846 45.100 0.001 0.000 0.980 179 G HN 1.853 nan 8.290 nan 0.000 0.550 180 I N 2.340 122.940 120.570 0.049 0.000 2.598 180 I HA 0.175 4.324 4.170 -0.035 0.000 0.284 180 I C 1.661 177.755 176.117 -0.039 0.000 1.140 180 I CA 0.065 61.413 61.300 0.079 0.000 1.420 180 I CB 0.641 38.788 38.000 0.245 0.000 1.387 180 I HN 0.428 nan 8.210 nan 0.000 0.553 181 L N 6.192 127.385 121.223 -0.051 0.000 2.388 181 L HA 0.471 4.790 4.340 -0.035 0.000 0.209 181 L C 0.755 177.580 176.870 -0.074 0.000 1.061 181 L CA 0.198 54.994 54.840 -0.074 0.000 0.834 181 L CB -0.104 41.949 42.059 -0.010 0.000 1.029 181 L HN 0.763 nan 8.230 nan 0.000 0.473 182 A N -0.706 122.064 122.820 -0.084 0.000 2.599 182 A HA 0.596 4.895 4.320 -0.035 0.000 0.294 182 A C -1.479 176.078 177.584 -0.046 0.000 1.055 182 A CA -0.601 51.307 52.037 -0.216 0.000 0.683 182 A CB 0.831 19.628 19.000 -0.337 0.000 1.278 182 A HN 0.319 nan 8.150 nan 0.000 0.412 183 H N -0.552 118.514 119.070 -0.006 0.000 3.016 183 H HA 0.903 5.438 4.556 -0.035 0.000 0.362 183 H C -0.689 174.416 175.328 -0.371 0.000 1.233 183 H CA -0.727 55.219 56.048 -0.170 0.000 1.124 183 H CB 1.911 31.537 29.762 -0.227 0.000 1.850 183 H HN 1.583 nan 8.280 nan 0.000 0.549 184 A N 1.558 124.199 122.820 -0.299 0.000 2.572 184 A HA 0.571 4.870 4.320 -0.035 0.000 0.295 184 A C -1.934 175.312 177.584 -0.563 0.000 1.072 184 A CA -0.766 51.059 52.037 -0.353 0.000 0.691 184 A CB 1.513 20.426 19.000 -0.145 0.000 1.291 184 A HN 0.440 nan 8.150 nan 0.000 0.404 185 F N 1.062 120.879 119.950 -0.223 0.000 2.399 185 F HA 0.565 5.071 4.527 -0.035 0.000 0.334 185 F C 1.372 177.086 175.800 -0.144 0.000 1.097 185 F CA 0.271 58.142 58.000 -0.215 0.000 1.076 185 F CB 1.670 40.548 39.000 -0.203 0.000 1.162 185 F HN 0.774 nan 8.300 nan 0.000 0.495 186 G N 1.826 110.618 108.800 -0.014 0.000 2.667 186 G HA2 0.344 4.283 3.960 -0.035 0.000 0.250 186 G HA3 0.344 4.283 3.960 -0.035 0.000 0.250 186 G C -2.741 172.061 174.900 -0.163 0.000 1.212 186 G CA -1.304 43.747 45.100 -0.081 0.000 0.874 186 G HN 0.331 nan 8.290 nan 0.000 0.561 187 P HA 0.341 nan 4.420 nan 0.000 0.264 187 P C 0.474 177.347 177.300 -0.712 0.000 1.183 187 P CA 0.942 63.450 63.100 -0.988 0.000 0.763 187 P CB 0.965 31.856 31.700 -1.348 0.000 0.807 188 G N 0.774 109.125 108.800 -0.748 0.000 2.321 188 G HA2 0.379 4.318 3.960 -0.035 0.000 0.298 188 G HA3 0.379 4.318 3.960 -0.035 0.000 0.298 188 G C -0.752 174.094 174.900 -0.090 0.000 1.385 188 G CA -0.370 44.537 45.100 -0.321 0.000 0.856 188 G HN 0.538 nan 8.290 nan 0.000 0.584 189 S N -0.517 115.175 115.700 -0.013 0.000 2.608 189 S HA 0.729 5.178 4.470 -0.035 0.000 0.261 189 S C 1.525 176.136 174.600 0.017 0.000 1.314 189 S CA 1.024 59.259 58.200 0.058 0.000 0.992 189 S CB 1.010 64.234 63.200 0.041 0.000 0.935 189 S HN 2.843 nan 8.310 nan 0.000 0.564 190 G N 1.274 110.091 108.800 0.029 0.000 2.591 190 G HA2 -0.332 3.607 3.960 -0.035 0.000 0.298 190 G HA3 -0.332 3.607 3.960 -0.035 0.000 0.298 190 G C 0.667 175.548 174.900 -0.031 0.000 1.195 190 G CA 0.357 45.448 45.100 -0.014 0.000 0.989 190 G HN 1.225 nan 8.290 nan 0.000 0.551 191 I N 3.176 123.666 120.570 -0.133 0.000 2.700 191 I HA 0.135 4.284 4.170 -0.035 0.000 0.261 191 I C 2.034 178.034 176.117 -0.195 0.000 1.219 191 I CA 1.122 62.274 61.300 -0.246 0.000 1.463 191 I CB -0.771 36.898 38.000 -0.552 0.000 1.092 191 I HN 0.758 nan 8.210 nan 0.000 0.452 192 G N 0.031 108.772 108.800 -0.098 0.000 2.321 192 G HA2 0.275 4.214 3.960 -0.035 0.000 0.237 192 G HA3 0.275 4.214 3.960 -0.035 0.000 0.237 192 G C 1.050 176.045 174.900 0.159 0.000 1.282 192 G CA 0.191 45.284 45.100 -0.011 0.000 0.886 192 G HN 0.659 nan 8.290 nan 0.000 0.528 193 G N 2.084 111.011 108.800 0.211 0.000 2.267 193 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.257 193 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.257 193 G C 0.300 175.354 174.900 0.257 0.000 0.998 193 G CA 0.524 45.853 45.100 0.381 0.000 0.620 193 G HN 0.830 nan 8.290 nan 0.000 0.529 194 D N 1.103 121.620 120.400 0.195 0.000 2.372 194 D HA 0.599 5.218 4.640 -0.035 0.000 0.243 194 D C 0.478 176.785 176.300 0.012 0.000 1.121 194 D CA 1.099 55.174 54.000 0.126 0.000 0.898 194 D CB 1.332 42.194 40.800 0.103 0.000 1.202 194 D HN 0.914 nan 8.370 nan 0.000 0.428 195 A N 2.243 125.046 122.820 -0.029 0.000 2.335 195 A HA 0.491 4.790 4.320 -0.035 0.000 0.304 195 A C -1.101 176.405 177.584 -0.131 0.000 1.118 195 A CA -0.653 51.281 52.037 -0.170 0.000 0.757 195 A CB 0.577 19.511 19.000 -0.109 0.000 1.188 195 A HN 0.677 nan 8.150 nan 0.000 0.460 196 H N 0.878 119.798 119.070 -0.249 0.000 2.489 196 H HA 0.573 5.108 4.556 -0.035 0.000 0.343 196 H C -1.535 173.486 175.328 -0.512 0.000 1.086 196 H CA -0.472 55.467 56.048 -0.183 0.000 1.198 196 H CB 1.825 31.634 29.762 0.078 0.000 1.490 196 H HN 0.587 nan 8.280 nan 0.000 0.504 197 F N 1.068 120.871 119.950 -0.245 0.000 2.482 197 F HA 0.100 4.605 4.527 -0.036 0.000 0.331 197 F C 0.265 175.852 175.800 -0.356 0.000 1.115 197 F CA -1.007 56.706 58.000 -0.477 0.000 0.955 197 F CB 1.379 39.693 39.000 -1.143 0.000 1.136 197 F HN 0.516 nan 8.300 nan 0.000 0.452 198 D N 2.664 122.782 120.400 -0.469 0.000 2.363 198 D HA -0.025 4.594 4.640 -0.035 0.000 0.263 198 D C 1.098 177.540 176.300 0.237 0.000 1.258 198 D CA 0.393 54.022 54.000 -0.619 0.000 0.907 198 D CB 0.914 41.194 40.800 -0.866 0.000 1.107 198 D HN 0.572 nan 8.370 nan 0.000 0.495 199 E N 2.562 122.932 120.200 0.283 0.000 2.265 199 E HA -0.148 4.181 4.350 -0.035 0.000 0.196 199 E C 0.768 177.486 176.600 0.196 0.000 0.996 199 E CA 0.962 57.588 56.400 0.378 0.000 0.832 199 E CB 0.139 30.010 29.700 0.286 0.000 0.756 199 E HN 0.445 nan 8.360 nan 0.000 0.491 200 D N 0.568 121.024 120.400 0.092 0.000 2.350 200 D HA -0.077 4.542 4.640 -0.035 0.000 0.216 200 D C 0.018 176.269 176.300 -0.082 0.000 0.968 200 D CA 0.545 54.559 54.000 0.023 0.000 0.894 200 D CB 0.058 40.876 40.800 0.030 0.000 0.909 200 D HN 0.226 nan 8.370 nan 0.000 0.520 201 E N -0.007 120.060 120.200 -0.221 0.000 2.374 201 E HA 0.110 4.439 4.350 -0.035 0.000 0.260 201 E C -0.364 175.910 176.600 -0.543 0.000 1.101 201 E CA -0.526 55.551 56.400 -0.539 0.000 0.907 201 E CB 0.680 29.717 29.700 -1.106 0.000 1.014 201 E HN -0.028 nan 8.360 nan 0.000 0.427 202 F N 2.016 121.608 119.950 -0.597 0.000 2.313 202 F HA 0.248 4.755 4.527 -0.034 0.000 0.369 202 F C -0.783 174.775 175.800 -0.405 0.000 1.109 202 F CA -0.968 56.802 58.000 -0.383 0.000 1.132 202 F CB 0.289 39.163 39.000 -0.211 0.000 1.291 202 F HN 0.311 nan 8.300 nan 0.000 0.496 203 W N 5.181 126.221 121.300 -0.434 0.000 2.266 203 W HA 0.439 5.080 4.660 -0.033 0.000 0.317 203 W C 0.106 176.372 176.519 -0.423 0.000 1.310 203 W CA -0.386 56.775 57.345 -0.307 0.000 1.207 203 W CB 1.144 30.483 29.460 -0.203 0.000 1.199 203 W HN 0.542 nan 8.180 nan 0.000 0.544 204 T N -2.145 112.430 114.554 0.036 0.000 2.906 204 T HA 0.304 4.633 4.350 -0.035 0.000 0.295 204 T C 0.837 175.568 174.700 0.051 0.000 1.061 204 T CA -0.400 61.698 62.100 -0.004 0.000 1.000 204 T CB 1.546 70.451 68.868 0.061 0.000 1.103 204 T HN 0.466 nan 8.240 nan 0.000 0.486 205 T N -1.250 113.279 114.554 -0.041 0.000 2.995 205 T HA 0.104 4.433 4.350 -0.035 0.000 0.269 205 T C 0.642 175.117 174.700 -0.375 0.000 1.091 205 T CA 0.907 62.880 62.100 -0.210 0.000 1.128 205 T CB -0.571 68.076 68.868 -0.368 0.000 0.891 205 T HN 0.844 nan 8.240 nan 0.000 0.492 206 H N 0.300 119.453 119.070 0.138 0.000 4.156 206 H HA 0.525 5.060 4.556 -0.034 0.000 0.407 206 H C 1.713 177.019 175.328 -0.037 0.000 1.457 206 H CA -0.145 55.987 56.048 0.140 0.000 1.102 206 H CB 0.636 30.436 29.762 0.064 0.000 0.981 206 H HN 0.115 nan 8.280 nan 0.000 0.776 207 S N -0.298 115.273 115.700 -0.216 0.000 2.501 207 S HA 0.139 4.588 4.470 -0.035 0.000 0.220 207 S C 1.277 175.704 174.600 -0.288 0.000 0.997 207 S CA 0.133 57.845 58.200 -0.814 0.000 0.919 207 S CB -0.329 62.307 63.200 -0.940 0.000 0.778 207 S HN 0.646 nan 8.310 nan 0.000 0.523 208 G N 0.934 109.692 108.800 -0.071 0.000 2.667 208 G HA2 0.447 4.386 3.960 -0.035 0.000 0.250 208 G HA3 0.447 4.386 3.960 -0.035 0.000 0.250 208 G C 0.938 175.886 174.900 0.080 0.000 1.212 208 G CA -0.215 44.901 45.100 0.026 0.000 0.874 208 G HN 0.792 nan 8.290 nan 0.000 0.561 209 G N -0.448 108.417 108.800 0.108 0.000 2.616 209 G HA2 -0.197 3.742 3.960 -0.035 0.000 0.361 209 G HA3 -0.197 3.742 3.960 -0.035 0.000 0.361 209 G C 0.340 175.206 174.900 -0.058 0.000 1.361 209 G CA 0.929 46.073 45.100 0.074 0.000 0.969 209 G HN 1.338 nan 8.290 nan 0.000 0.528 210 T N 1.595 116.035 114.554 -0.189 0.000 2.772 210 T HA 0.410 4.739 4.350 -0.035 0.000 0.288 210 T C 0.286 175.037 174.700 0.085 0.000 0.994 210 T CA -0.458 61.454 62.100 -0.314 0.000 0.951 210 T CB 1.167 69.588 68.868 -0.744 0.000 0.933 210 T HN 0.675 nan 8.240 nan 0.000 0.447 211 N N 3.257 122.181 118.700 0.373 0.000 2.440 211 N HA -0.015 4.704 4.740 -0.035 0.000 0.265 211 N C 0.960 176.763 175.510 0.487 0.000 1.239 211 N CA -0.272 53.062 53.050 0.473 0.000 0.909 211 N CB 0.727 39.594 38.487 0.633 0.000 1.066 211 N HN 0.442 nan 8.380 nan 0.000 0.474 212 L N 6.876 128.339 121.223 0.401 0.000 2.017 212 L HA -0.077 4.242 4.340 -0.035 0.000 0.208 212 L C 1.977 178.921 176.870 0.123 0.000 1.073 212 L CA 1.655 56.638 54.840 0.238 0.000 0.745 212 L CB -1.086 41.001 42.059 0.046 0.000 0.894 212 L HN 0.694 nan 8.230 nan 0.000 0.432 213 F N -0.197 119.753 119.950 0.000 0.000 2.063 213 F HA -0.315 4.190 4.527 -0.036 0.000 0.298 213 F C 2.085 177.810 175.800 -0.125 0.000 1.109 213 F CA 2.248 60.184 58.000 -0.107 0.000 1.212 213 F CB -0.365 38.548 39.000 -0.145 0.000 0.973 213 F HN 0.081 nan 8.300 nan 0.000 0.480 214 L N -0.303 120.804 121.223 -0.193 0.000 2.046 214 L HA -0.226 4.093 4.340 -0.035 0.000 0.208 214 L C 2.384 179.200 176.870 -0.090 0.000 1.077 214 L CA 1.834 56.475 54.840 -0.332 0.000 0.747 214 L CB -1.135 40.910 42.059 -0.022 0.000 0.896 214 L HN 0.220 nan 8.230 nan 0.000 0.432 215 T N -0.234 114.425 114.554 0.174 0.000 2.777 215 T HA -0.118 4.211 4.350 -0.035 0.000 0.266 215 T C 2.004 176.842 174.700 0.230 0.000 1.040 215 T CA 1.214 63.491 62.100 0.295 0.000 1.141 215 T CB -0.205 68.971 68.868 0.512 0.000 0.868 215 T HN 0.432 nan 8.240 nan 0.000 0.444 216 A N 1.011 123.906 122.820 0.126 0.000 1.969 216 A HA -0.004 4.295 4.320 -0.035 0.000 0.218 216 A C 2.555 180.063 177.584 -0.127 0.000 1.169 216 A CA 1.051 53.126 52.037 0.062 0.000 0.635 216 A CB -0.915 17.995 19.000 -0.149 0.000 0.810 216 A HN 0.352 nan 8.150 nan 0.000 0.445 217 V N -0.516 119.229 119.914 -0.281 0.000 2.295 217 V HA -0.308 3.791 4.120 -0.035 0.000 0.246 217 V C 2.425 178.623 176.094 0.173 0.000 1.049 217 V CA 2.525 64.715 62.300 -0.184 0.000 1.024 217 V CB -1.046 30.439 31.823 -0.563 0.000 0.648 217 V HN 0.850 nan 8.190 nan 0.000 0.447 218 H N 0.553 119.638 119.070 0.025 0.000 2.267 218 H HA -0.172 4.364 4.556 -0.034 0.000 0.297 218 H C 2.196 177.488 175.328 -0.061 0.000 1.080 218 H CA 2.294 58.368 56.048 0.043 0.000 1.278 218 H CB -0.304 29.499 29.762 0.068 0.000 1.365 218 H HN 0.350 nan 8.280 nan 0.000 0.489 219 A N 0.664 123.550 122.820 0.110 0.000 1.892 219 A HA -0.187 4.112 4.320 -0.035 0.000 0.218 219 A C 2.567 180.074 177.584 -0.130 0.000 1.188 219 A CA 1.988 54.024 52.037 -0.002 0.000 0.631 219 A CB -1.012 17.888 19.000 -0.167 0.000 0.822 219 A HN 0.554 nan 8.150 nan 0.000 0.447 220 I N -0.219 120.230 120.570 -0.201 0.000 2.361 220 I HA -0.212 3.937 4.170 -0.035 0.000 0.251 220 I C 2.645 178.462 176.117 -0.500 0.000 1.133 220 I CA 0.936 62.016 61.300 -0.367 0.000 1.413 220 I CB -0.567 37.059 38.000 -0.623 0.000 1.073 220 I HN 0.414 nan 8.210 nan 0.000 0.424 221 G N 0.277 108.753 108.800 -0.540 0.000 2.476 221 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.218 221 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.218 221 G C 1.514 176.097 174.900 -0.528 0.000 1.164 221 G CA 0.860 45.460 45.100 -0.834 0.000 0.768 221 G HN 0.358 nan 8.290 nan 0.000 0.560 222 H N 0.749 119.618 119.070 -0.334 0.000 2.352 222 H HA -0.022 4.513 4.556 -0.036 0.000 0.299 222 H C 3.038 178.258 175.328 -0.179 0.000 1.097 222 H CA 1.432 57.322 56.048 -0.264 0.000 1.311 222 H CB -0.573 29.031 29.762 -0.263 0.000 1.377 222 H HN 0.285 nan 8.280 nan 0.000 0.504 223 S N 0.409 116.102 115.700 -0.012 0.000 2.419 223 S HA -0.066 4.383 4.470 -0.035 0.000 0.235 223 S C 2.150 176.891 174.600 0.235 0.000 1.019 223 S CA 0.667 58.927 58.200 0.100 0.000 0.982 223 S CB -0.107 63.151 63.200 0.096 0.000 0.789 223 S HN 0.290 nan 8.310 nan 0.000 0.490 224 L N -0.150 121.120 121.223 0.079 0.000 2.607 224 L HA 0.287 4.606 4.340 -0.035 0.000 0.228 224 L C 1.594 178.555 176.870 0.151 0.000 1.123 224 L CA 0.412 55.387 54.840 0.225 0.000 0.890 224 L CB -0.009 42.051 42.059 0.003 0.000 1.103 224 L HN 0.479 nan 8.230 nan 0.000 0.468 225 G N 0.147 108.938 108.800 -0.016 0.000 2.168 225 G HA2 -0.191 3.748 3.960 -0.035 0.000 0.197 225 G HA3 -0.191 3.748 3.960 -0.035 0.000 0.197 225 G C 0.069 174.916 174.900 -0.089 0.000 0.997 225 G CA -0.581 44.478 45.100 -0.069 0.000 0.658 225 G HN 0.118 nan 8.290 nan 0.000 0.513 226 L N 1.019 122.165 121.223 -0.128 0.000 2.395 226 L HA 0.627 4.946 4.340 -0.035 0.000 0.269 226 L C 1.455 178.278 176.870 -0.079 0.000 1.133 226 L CA -0.001 54.760 54.840 -0.132 0.000 0.812 226 L CB 1.053 42.982 42.059 -0.216 0.000 1.125 226 L HN 0.218 nan 8.230 nan 0.000 0.452 227 G N 0.129 108.895 108.800 -0.056 0.000 2.583 227 G HA2 0.311 4.250 3.960 -0.035 0.000 0.280 227 G HA3 0.311 4.250 3.960 -0.035 0.000 0.280 227 G C -0.665 174.233 174.900 -0.004 0.000 1.376 227 G CA -0.556 44.517 45.100 -0.045 0.000 1.043 227 G HN 0.640 nan 8.290 nan 0.000 0.538 228 H N -1.039 118.085 119.070 0.090 0.000 2.629 228 H HA 0.391 4.926 4.556 -0.034 0.000 0.357 228 H C 0.255 175.633 175.328 0.083 0.000 1.121 228 H CA 0.024 56.126 56.048 0.088 0.000 1.406 228 H CB 1.304 31.129 29.762 0.105 0.000 1.456 228 H HN 0.375 nan 8.280 nan 0.000 0.579 229 S N 0.434 116.297 115.700 0.271 0.000 2.565 229 S HA 0.090 4.539 4.470 -0.035 0.000 0.290 229 S C 1.111 175.892 174.600 0.302 0.000 1.150 229 S CA -0.424 57.918 58.200 0.236 0.000 1.058 229 S CB 0.903 64.243 63.200 0.233 0.000 1.032 229 S HN 0.750 nan 8.310 nan 0.000 0.510 230 S N 1.974 117.822 115.700 0.247 0.000 2.558 230 S HA 0.074 4.524 4.470 -0.035 0.000 0.217 230 S C 0.202 174.979 174.600 0.295 0.000 0.975 230 S CA -0.038 58.332 58.200 0.284 0.000 0.912 230 S CB -0.277 63.020 63.200 0.162 0.000 0.776 230 S HN 0.745 nan 8.310 nan 0.000 0.526 231 D N 3.262 123.772 120.400 0.184 0.000 2.336 231 D HA 0.283 4.902 4.640 -0.035 0.000 0.249 231 D C -1.532 174.555 176.300 -0.355 0.000 1.213 231 D CA -2.468 51.514 54.000 -0.030 0.000 0.870 231 D CB 1.498 42.290 40.800 -0.013 0.000 1.076 231 D HN 0.028 nan 8.370 nan 0.000 0.483 232 P HA -0.165 nan 4.420 nan 0.000 0.221 232 P C 0.662 177.482 177.300 -0.799 0.000 1.145 232 P CA 1.172 63.268 63.100 -1.674 0.000 0.795 232 P CB -0.066 31.043 31.700 -0.986 0.000 0.775 233 K N -1.156 119.001 120.400 -0.404 0.000 2.444 233 K HA 0.346 4.645 4.320 -0.035 0.000 0.193 233 K C 0.842 177.357 176.600 -0.142 0.000 1.024 233 K CA -0.147 56.002 56.287 -0.230 0.000 1.077 233 K CB 0.002 32.397 32.500 -0.175 0.000 0.833 233 K HN -0.106 nan 8.250 nan 0.000 0.517 234 A N 1.672 124.438 122.820 -0.090 0.000 2.388 234 A HA 0.238 4.537 4.320 -0.035 0.000 0.257 234 A C 1.369 179.026 177.584 0.122 0.000 1.095 234 A CA -0.317 51.735 52.037 0.026 0.000 0.791 234 A CB 0.723 19.781 19.000 0.096 0.000 1.029 234 A HN 0.206 nan 8.150 nan 0.000 0.489 235 V N 0.436 120.426 119.914 0.128 0.000 2.594 235 V HA -0.172 3.927 4.120 -0.035 0.000 0.253 235 V C 1.433 177.746 176.094 0.365 0.000 1.069 235 V CA 1.823 64.265 62.300 0.236 0.000 1.082 235 V CB -0.810 31.150 31.823 0.229 0.000 0.680 235 V HN 0.715 nan 8.190 nan 0.000 0.469 236 M N -0.401 119.373 119.600 0.290 0.000 2.618 236 M HA 0.323 4.782 4.480 -0.035 0.000 0.240 236 M C 0.607 177.135 176.300 0.380 0.000 1.123 236 M CA -0.865 54.571 55.300 0.226 0.000 1.060 236 M CB -1.239 31.416 32.600 0.092 0.000 1.535 236 M HN 0.472 nan 8.290 nan 0.000 0.507 237 F N 4.775 124.832 119.950 0.178 0.000 2.578 237 F HA 0.134 4.640 4.527 -0.035 0.000 0.381 237 F C -1.408 174.408 175.800 0.027 0.000 1.069 237 F CA -1.967 56.082 58.000 0.083 0.000 1.231 237 F CB 0.613 39.638 39.000 0.041 0.000 1.086 237 F HN 0.024 nan 8.300 nan 0.000 0.564 238 P HA 0.067 nan 4.420 nan 0.000 0.243 238 P C -0.870 176.159 177.300 -0.451 0.000 1.668 238 P CA 0.133 62.870 63.100 -0.606 0.000 0.898 238 P CB -0.150 30.970 31.700 -0.965 0.000 1.637 239 T N 0.428 114.800 114.554 -0.303 0.000 2.879 239 T HA 0.214 4.543 4.350 -0.035 0.000 0.290 239 T C -1.129 173.614 174.700 0.072 0.000 0.993 239 T CA -0.384 61.669 62.100 -0.079 0.000 0.975 239 T CB 0.964 69.838 68.868 0.010 0.000 0.981 239 T HN -0.025 nan 8.240 nan 0.000 0.439 240 Y N 3.578 123.865 120.300 -0.022 0.000 2.377 240 Y HA 0.476 5.005 4.550 -0.035 0.000 0.330 240 Y C 0.244 176.195 175.900 0.085 0.000 1.108 240 Y CA 0.081 58.198 58.100 0.028 0.000 1.308 240 Y CB 0.430 38.901 38.460 0.018 0.000 1.216 240 Y HN 0.439 nan 8.280 nan 0.000 0.518 241 K N 6.903 127.000 120.400 -0.505 0.000 2.581 241 K HA 0.138 4.437 4.320 -0.035 0.000 0.249 241 K C -1.915 174.394 176.600 -0.486 0.000 0.966 241 K CA -0.844 55.255 56.287 -0.313 0.000 0.811 241 K CB 0.866 33.320 32.500 -0.076 0.000 1.223 241 K HN 0.733 nan 8.250 nan 0.000 0.438 242 Y N 4.343 124.402 120.300 -0.402 0.000 2.620 242 Y HA 0.187 4.716 4.550 -0.035 0.000 0.330 242 Y C -0.494 175.368 175.900 -0.063 0.000 1.186 242 Y CA 0.385 58.366 58.100 -0.197 0.000 1.467 242 Y CB 0.561 39.057 38.460 0.060 0.000 1.262 242 Y HN 0.245 nan 8.280 nan 0.000 0.550 243 V N 3.382 122.865 119.914 -0.719 0.000 2.735 243 V HA 0.327 4.426 4.120 -0.035 0.000 0.310 243 V C -0.355 175.264 176.094 -0.791 0.000 1.061 243 V CA -1.431 60.544 62.300 -0.541 0.000 0.913 243 V CB 1.793 33.518 31.823 -0.164 0.000 1.005 243 V HN 0.745 nan 8.190 nan 0.000 0.428 244 D N 1.976 122.144 120.400 -0.387 0.000 2.793 244 D HA -0.032 4.587 4.640 -0.035 0.000 0.230 244 D C 0.908 177.177 176.300 -0.050 0.000 1.139 244 D CA 0.835 54.771 54.000 -0.107 0.000 0.838 244 D CB 0.805 41.618 40.800 0.021 0.000 1.149 244 D HN 0.623 nan 8.370 nan 0.000 0.526 245 I N 3.341 123.903 120.570 -0.014 0.000 3.334 245 I HA -0.138 4.011 4.170 -0.035 0.000 0.282 245 I C 1.690 177.811 176.117 0.008 0.000 1.313 245 I CA 0.656 61.947 61.300 -0.015 0.000 1.396 245 I CB -0.248 37.669 38.000 -0.139 0.000 1.054 245 I HN 0.367 nan 8.210 nan 0.000 0.495 246 N N -1.339 117.386 118.700 0.042 0.000 2.356 246 N HA 0.011 4.730 4.740 -0.035 0.000 0.178 246 N C 1.299 176.838 175.510 0.048 0.000 1.075 246 N CA 0.447 53.523 53.050 0.043 0.000 0.889 246 N CB 0.314 38.824 38.487 0.037 0.000 0.999 246 N HN 0.157 nan 8.380 nan 0.000 0.464 247 T N 0.357 114.941 114.554 0.049 0.000 3.081 247 T HA 0.074 4.403 4.350 -0.035 0.000 0.250 247 T C 0.126 174.843 174.700 0.029 0.000 1.100 247 T CA -0.140 61.971 62.100 0.020 0.000 1.038 247 T CB -0.164 68.704 68.868 0.001 0.000 0.962 247 T HN 0.118 nan 8.240 nan 0.000 0.516 248 F N 4.506 124.431 119.950 -0.042 0.000 2.563 248 F HA 0.334 4.840 4.527 -0.036 0.000 0.363 248 F C 0.599 176.384 175.800 -0.024 0.000 1.123 248 F CA -0.554 57.437 58.000 -0.015 0.000 1.307 248 F CB 0.394 39.457 39.000 0.105 0.000 1.115 248 F HN 0.071 nan 8.300 nan 0.000 0.592 249 R N 5.710 125.490 120.500 -1.199 0.000 2.604 249 R HA 0.431 4.750 4.340 -0.035 0.000 0.261 249 R C -2.017 173.625 176.300 -1.097 0.000 1.080 249 R CA -1.162 54.375 56.100 -0.938 0.000 0.917 249 R CB 0.690 30.741 30.300 -0.416 0.000 1.252 249 R HN 0.648 nan 8.270 nan 0.000 0.456 250 L N 2.586 123.350 121.223 -0.765 0.000 2.490 250 L HA 0.117 4.437 4.340 -0.035 0.000 0.274 250 L C 0.959 177.646 176.870 -0.306 0.000 1.201 250 L CA 0.044 54.596 54.840 -0.481 0.000 0.869 250 L CB 0.895 42.728 42.059 -0.377 0.000 1.123 250 L HN 0.911 nan 8.230 nan 0.000 0.484 251 S N 2.220 117.795 115.700 -0.208 0.000 2.645 251 S HA 0.349 4.798 4.470 -0.035 0.000 0.266 251 S C 1.115 175.671 174.600 -0.074 0.000 1.258 251 S CA -0.206 57.914 58.200 -0.132 0.000 0.990 251 S CB 1.561 64.703 63.200 -0.098 0.000 0.967 251 S HN 0.681 nan 8.310 nan 0.000 0.556 252 A N 0.398 123.186 122.820 -0.053 0.000 1.978 252 A HA -0.117 4.182 4.320 -0.035 0.000 0.220 252 A C 1.772 179.361 177.584 0.008 0.000 1.170 252 A CA 2.125 54.149 52.037 -0.022 0.000 0.636 252 A CB -1.399 17.589 19.000 -0.022 0.000 0.810 252 A HN 0.989 nan 8.150 nan 0.000 0.448 253 D N -0.444 119.963 120.400 0.012 0.000 2.149 253 D HA -0.120 4.499 4.640 -0.035 0.000 0.201 253 D C 1.336 177.683 176.300 0.078 0.000 0.972 253 D CA 1.309 55.334 54.000 0.041 0.000 0.835 253 D CB -0.060 40.766 40.800 0.043 0.000 0.966 253 D HN 0.391 nan 8.370 nan 0.000 0.476 254 D N 0.017 120.470 120.400 0.088 0.000 2.084 254 D HA -0.135 4.484 4.640 -0.035 0.000 0.194 254 D C 2.302 178.731 176.300 0.215 0.000 0.990 254 D CA 0.816 54.926 54.000 0.182 0.000 0.826 254 D CB -0.276 40.600 40.800 0.125 0.000 0.971 254 D HN 0.363 nan 8.370 nan 0.000 0.453 255 I N 0.873 121.512 120.570 0.115 0.000 2.179 255 I HA -0.235 3.914 4.170 -0.035 0.000 0.242 255 I C 2.731 178.920 176.117 0.120 0.000 1.088 255 I CA 0.869 62.240 61.300 0.118 0.000 1.357 255 I CB -0.277 37.750 38.000 0.044 0.000 1.051 255 I HN -0.059 nan 8.210 nan 0.000 0.409 256 R N 1.414 121.964 120.500 0.082 0.000 2.083 256 R HA -0.178 4.141 4.340 -0.035 0.000 0.237 256 R C 2.262 178.608 176.300 0.076 0.000 1.137 256 R CA 2.003 58.143 56.100 0.067 0.000 0.951 256 R CB -0.740 29.587 30.300 0.046 0.000 0.851 256 R HN 0.431 nan 8.270 nan 0.000 0.434 257 G N 1.299 110.153 108.800 0.091 0.000 2.480 257 G HA2 -0.288 3.651 3.960 -0.035 0.000 0.216 257 G HA3 -0.288 3.651 3.960 -0.035 0.000 0.216 257 G C 1.375 176.327 174.900 0.086 0.000 1.200 257 G CA 0.822 45.968 45.100 0.078 0.000 0.782 257 G HN 0.353 nan 8.290 nan 0.000 0.554 258 I N 0.614 121.282 120.570 0.164 0.000 2.315 258 I HA -0.082 4.067 4.170 -0.035 0.000 0.248 258 I C 2.817 179.064 176.117 0.217 0.000 1.117 258 I CA 1.233 62.659 61.300 0.210 0.000 1.404 258 I CB -0.181 38.027 38.000 0.346 0.000 1.071 258 I HN 0.247 nan 8.210 nan 0.000 0.419 259 Q N -0.680 119.222 119.800 0.169 0.000 2.230 259 Q HA -0.129 4.190 4.340 -0.035 0.000 0.202 259 Q C 2.311 178.357 176.000 0.077 0.000 0.963 259 Q CA 1.437 57.321 55.803 0.135 0.000 0.866 259 Q CB -0.187 28.617 28.738 0.109 0.000 0.931 259 Q HN 0.663 nan 8.270 nan 0.000 0.452 260 S N 0.346 116.074 115.700 0.045 0.000 2.402 260 S HA -0.076 4.373 4.470 -0.035 0.000 0.229 260 S C 1.865 176.430 174.600 -0.059 0.000 1.021 260 S CA 0.664 58.865 58.200 0.001 0.000 0.974 260 S CB -0.214 62.985 63.200 -0.003 0.000 0.800 260 S HN 0.300 nan 8.310 nan 0.000 0.484 261 L N -1.376 119.782 121.223 -0.109 0.000 2.162 261 L HA 0.175 4.494 4.340 -0.035 0.000 0.205 261 L C 1.384 177.934 176.870 -0.533 0.000 1.086 261 L CA 0.997 55.618 54.840 -0.365 0.000 0.778 261 L CB -0.267 41.488 42.059 -0.507 0.000 0.928 261 L HN 0.342 nan 8.230 nan 0.000 0.446 262 Y N -0.792 119.531 120.300 0.039 0.000 2.660 262 Y HA 0.259 4.787 4.550 -0.036 0.000 0.254 262 Y C 1.948 177.874 175.900 0.044 0.000 1.176 262 Y CA -0.359 57.760 58.100 0.032 0.000 1.195 262 Y CB 0.086 38.526 38.460 -0.033 0.000 1.190 262 Y HN 0.050 nan 8.280 nan 0.000 0.535 263 G N 0.348 109.225 108.800 0.128 0.000 3.663 263 G HA2 -0.025 3.915 3.960 -0.035 0.000 0.207 263 G HA3 -0.025 3.915 3.960 -0.035 0.000 0.207 263 G C 0.387 175.368 174.900 0.135 0.000 1.150 263 G CA 1.769 46.935 45.100 0.110 0.000 0.712 263 G HN 0.683 nan 8.290 nan 0.000 0.662 264 H N 0.000 119.188 119.070 0.197 0.000 2.539 264 H HA 0.000 4.535 4.556 -0.035 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