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 2c8c_1_C DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.596 175.510 0.144 0.000 1.280 44 N CA 0.000 53.113 53.050 0.105 0.000 0.885 44 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 45 T N 0.969 115.521 114.554 -0.004 0.000 2.767 45 T HA 0.553 4.904 4.350 0.002 0.000 0.284 45 T C -1.387 173.258 174.700 -0.091 0.000 0.973 45 T CA -0.042 62.073 62.100 0.026 0.000 0.996 45 T CB 0.631 69.483 68.868 -0.027 0.000 0.927 45 T HN 0.250 nan 8.240 nan 0.000 0.456 46 Y N 1.970 122.240 120.300 -0.050 0.000 2.328 46 Y HA 0.418 4.969 4.550 0.003 0.000 0.336 46 Y C 0.415 176.245 175.900 -0.115 0.000 0.960 46 Y CA -1.238 56.821 58.100 -0.067 0.000 1.134 46 Y CB 1.595 40.021 38.460 -0.057 0.000 1.166 46 Y HN 0.528 nan 8.280 nan 0.000 0.464 47 Q N 2.968 122.717 119.800 -0.085 0.000 2.271 47 Q HA 0.099 4.440 4.340 0.002 0.000 0.273 47 Q C -0.834 174.996 176.000 -0.283 0.000 1.051 47 Q CA 0.306 55.954 55.803 -0.258 0.000 0.901 47 Q CB 0.529 29.015 28.738 -0.419 0.000 1.174 47 Q HN 0.678 nan 8.270 nan 0.000 0.385 48 E N 4.284 124.328 120.200 -0.260 0.000 2.155 48 E HA 0.260 4.612 4.350 0.002 0.000 0.264 48 E C -1.211 175.263 176.600 -0.210 0.000 0.886 48 E CA -0.747 55.583 56.400 -0.117 0.000 0.752 48 E CB 0.638 30.364 29.700 0.042 0.000 1.133 48 E HN 0.577 nan 8.360 nan 0.000 0.414 49 F N 1.818 121.764 119.950 -0.007 0.000 2.443 49 F HA 0.092 4.621 4.527 0.003 0.000 0.353 49 F C 1.778 177.561 175.800 -0.027 0.000 1.101 49 F CA 0.236 58.207 58.000 -0.048 0.000 1.226 49 F CB 1.468 40.424 39.000 -0.073 0.000 1.140 49 F HN 0.481 nan 8.300 nan 0.000 0.557 50 T N -1.687 112.956 114.554 0.148 0.000 2.975 50 T HA 0.217 4.568 4.350 0.002 0.000 0.257 50 T C -0.155 174.579 174.700 0.056 0.000 1.003 50 T CA -0.142 61.997 62.100 0.065 0.000 0.932 50 T CB -0.640 68.247 68.868 0.031 0.000 1.087 50 T HN 0.596 nan 8.240 nan 0.000 0.512 51 N N -0.125 118.628 118.700 0.088 0.000 2.264 51 N HA 0.436 5.178 4.740 0.002 0.000 0.288 51 N C 0.477 176.015 175.510 0.047 0.000 1.094 51 N CA -1.036 52.047 53.050 0.054 0.000 0.817 51 N CB 1.137 39.652 38.487 0.047 0.000 1.604 51 N HN -0.263 nan 8.380 nan 0.000 0.473 52 I N 0.504 121.086 120.570 0.020 0.000 2.185 52 I HA -0.268 3.903 4.170 0.002 0.000 0.246 52 I C 1.276 177.395 176.117 0.004 0.000 1.088 52 I CA 1.399 62.704 61.300 0.008 0.000 1.347 52 I CB -1.016 36.990 38.000 0.009 0.000 1.041 52 I HN 0.730 nan 8.210 nan 0.000 0.415 53 D N 0.269 120.680 120.400 0.018 0.000 2.097 53 D HA -0.203 4.438 4.640 0.002 0.000 0.195 53 D C 2.244 178.559 176.300 0.025 0.000 0.989 53 D CA 1.172 55.184 54.000 0.020 0.000 0.827 53 D CB -0.149 40.666 40.800 0.026 0.000 0.966 53 D HN 0.377 nan 8.370 nan 0.000 0.456 54 Q N 0.321 120.156 119.800 0.058 0.000 2.061 54 Q HA -0.123 4.219 4.340 0.002 0.000 0.204 54 Q C 2.081 178.088 176.000 0.012 0.000 0.984 54 Q CA 1.884 57.755 55.803 0.113 0.000 0.846 54 Q CB -0.154 28.717 28.738 0.222 0.000 0.902 54 Q HN 0.247 nan 8.270 nan 0.000 0.421 55 A N 0.721 123.429 122.820 -0.186 0.000 1.858 55 A HA -0.242 4.080 4.320 0.002 0.000 0.216 55 A C 1.960 179.309 177.584 -0.391 0.000 1.190 55 A CA 1.751 53.367 52.037 -0.703 0.000 0.617 55 A CB -0.583 18.102 19.000 -0.526 0.000 0.827 55 A HN 0.299 nan 8.150 nan 0.000 0.443 56 K N -0.405 119.895 120.400 -0.167 0.000 2.152 56 K HA -0.139 4.183 4.320 0.002 0.000 0.206 56 K C 2.027 178.559 176.600 -0.113 0.000 1.048 56 K CA 1.334 57.576 56.287 -0.076 0.000 0.933 56 K CB -0.278 32.234 32.500 0.020 0.000 0.721 56 K HN 0.411 nan 8.250 nan 0.000 0.447 57 A N 0.133 122.918 122.820 -0.058 0.000 1.874 57 A HA -0.133 4.188 4.320 0.002 0.000 0.214 57 A C 1.871 179.441 177.584 -0.023 0.000 1.189 57 A CA 1.010 53.036 52.037 -0.019 0.000 0.615 57 A CB -1.027 17.993 19.000 0.034 0.000 0.830 57 A HN 0.667 nan 8.150 nan 0.000 0.443 58 W N 0.957 122.142 121.300 -0.191 0.000 2.318 58 W HA -0.167 4.495 4.660 0.003 0.000 0.313 58 W C 2.177 178.517 176.519 -0.299 0.000 1.221 58 W CA 2.447 59.697 57.345 -0.160 0.000 1.266 58 W CB -0.447 28.951 29.460 -0.102 0.000 1.150 58 W HN 0.258 nan 8.180 nan 0.000 0.496 59 G N -0.166 108.411 108.800 -0.371 0.000 2.408 59 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 59 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 59 G C 1.433 175.932 174.900 -0.668 0.000 1.150 59 G CA 1.140 45.633 45.100 -1.011 0.000 0.776 59 G HN 0.230 nan 8.290 nan 0.000 0.542 60 N N 0.955 119.439 118.700 -0.360 0.000 2.270 60 N HA 0.019 4.761 4.740 0.002 0.000 0.181 60 N C 2.485 177.914 175.510 -0.134 0.000 1.016 60 N CA 1.014 54.010 53.050 -0.090 0.000 0.870 60 N CB -0.305 38.166 38.487 -0.027 0.000 0.979 60 N HN 0.277 nan 8.380 nan 0.000 0.431 61 A N 1.172 123.853 122.820 -0.232 0.000 1.877 61 A HA -0.154 4.167 4.320 0.002 0.000 0.216 61 A C 2.104 179.468 177.584 -0.366 0.000 1.186 61 A CA 1.163 53.045 52.037 -0.257 0.000 0.620 61 A CB -0.379 18.462 19.000 -0.265 0.000 0.822 61 A HN 0.150 nan 8.150 nan 0.000 0.443 62 Q N -1.280 118.193 119.800 -0.545 0.000 2.030 62 Q HA -0.211 4.131 4.340 0.002 0.000 0.204 62 Q C 1.952 177.459 176.000 -0.822 0.000 0.986 62 Q CA 1.977 57.422 55.803 -0.596 0.000 0.843 62 Q CB -0.979 27.377 28.738 -0.636 0.000 0.904 62 Q HN 0.831 nan 8.270 nan 0.000 0.420 63 Y N 2.007 121.811 120.300 -0.828 0.000 2.193 63 Y HA -0.262 4.289 4.550 0.002 0.000 0.285 63 Y C 1.827 177.353 175.900 -0.624 0.000 1.166 63 Y CA 1.624 59.154 58.100 -0.950 0.000 1.181 63 Y CB 0.045 38.315 38.460 -0.317 0.000 0.976 63 Y HN -0.042 nan 8.280 nan 0.000 0.520 64 K N 0.706 120.835 120.400 -0.452 0.000 2.097 64 K HA -0.143 4.179 4.320 0.002 0.000 0.206 64 K C 1.736 178.144 176.600 -0.321 0.000 1.049 64 K CA 1.688 57.768 56.287 -0.345 0.000 0.933 64 K CB -0.310 32.088 32.500 -0.169 0.000 0.717 64 K HN 0.450 nan 8.250 nan 0.000 0.442 65 K N -0.268 119.955 120.400 -0.294 0.000 2.504 65 K HA -0.059 4.262 4.320 0.002 0.000 0.195 65 K C 1.739 178.336 176.600 -0.004 0.000 1.036 65 K CA 0.509 56.717 56.287 -0.131 0.000 0.984 65 K CB -0.044 32.407 32.500 -0.081 0.000 0.788 65 K HN 0.051 nan 8.250 nan 0.000 0.488 66 Y N 0.760 120.916 120.300 -0.241 0.000 2.130 66 Y HA 0.039 4.590 4.550 0.002 0.000 0.287 66 Y C 1.766 177.549 175.900 -0.194 0.000 1.124 66 Y CA 0.613 58.583 58.100 -0.217 0.000 1.118 66 Y CB -1.005 37.295 38.460 -0.267 0.000 0.994 66 Y HN 0.215 nan 8.280 nan 0.000 0.497 67 G N 1.244 109.991 108.800 -0.088 0.000 2.359 67 G HA2 -0.259 3.703 3.960 0.002 0.000 0.298 67 G HA3 -0.259 3.703 3.960 0.002 0.000 0.298 67 G C -0.102 174.767 174.900 -0.051 0.000 1.030 67 G CA 0.130 45.179 45.100 -0.086 0.000 1.149 67 G HN 0.228 nan 8.290 nan 0.000 0.512 68 L N 0.193 121.389 121.223 -0.046 0.000 2.466 68 L HA 0.534 4.875 4.340 0.002 0.000 0.257 68 L C 1.469 178.332 176.870 -0.011 0.000 1.189 68 L CA 0.003 54.830 54.840 -0.022 0.000 0.813 68 L CB 0.905 42.970 42.059 0.010 0.000 1.118 68 L HN 0.602 nan 8.230 nan 0.000 0.471 69 S N -0.205 115.489 115.700 -0.010 0.000 2.646 69 S HA 0.203 4.674 4.470 0.002 0.000 0.276 69 S C 0.685 175.289 174.600 0.007 0.000 1.222 69 S CA -0.714 57.484 58.200 -0.003 0.000 1.014 69 S CB 1.777 64.974 63.200 -0.006 0.000 0.991 69 S HN 0.657 nan 8.310 nan 0.000 0.533 70 K N 1.060 121.466 120.400 0.010 0.000 2.032 70 K HA -0.141 4.181 4.320 0.002 0.000 0.209 70 K C 2.301 178.909 176.600 0.013 0.000 1.048 70 K CA 1.913 58.209 56.287 0.014 0.000 0.927 70 K CB -0.598 31.909 32.500 0.012 0.000 0.712 70 K HN 0.811 nan 8.250 nan 0.000 0.441 71 S N -0.101 115.605 115.700 0.010 0.000 2.447 71 S HA -0.113 4.358 4.470 0.002 0.000 0.233 71 S C 1.652 176.257 174.600 0.008 0.000 1.006 71 S CA 1.044 59.251 58.200 0.012 0.000 0.957 71 S CB -0.111 63.096 63.200 0.012 0.000 0.773 71 S HN 0.364 nan 8.310 nan 0.000 0.507 72 E N 1.224 121.423 120.200 -0.001 0.000 2.086 72 E HA 0.018 4.369 4.350 0.002 0.000 0.190 72 E C 2.121 178.711 176.600 -0.017 0.000 0.975 72 E CA 0.656 57.045 56.400 -0.018 0.000 0.813 72 E CB -0.007 29.672 29.700 -0.034 0.000 0.768 72 E HN 0.565 nan 8.360 nan 0.000 0.457 73 K N 0.842 121.246 120.400 0.007 0.000 2.032 73 K HA -0.166 4.155 4.320 0.002 0.000 0.209 73 K C 2.124 178.736 176.600 0.020 0.000 1.048 73 K CA 1.023 57.324 56.287 0.023 0.000 0.927 73 K CB 0.004 32.530 32.500 0.044 0.000 0.712 73 K HN -0.035 nan 8.250 nan 0.000 0.441 74 E N 0.582 120.795 120.200 0.021 0.000 2.150 74 E HA -0.119 4.233 4.350 0.002 0.000 0.193 74 E C 1.910 178.531 176.600 0.035 0.000 0.985 74 E CA 0.993 57.410 56.400 0.029 0.000 0.814 74 E CB -0.022 29.694 29.700 0.027 0.000 0.752 74 E HN 0.311 nan 8.360 nan 0.000 0.466 75 A N 0.717 123.550 122.820 0.022 0.000 1.898 75 A HA -0.123 4.198 4.320 0.002 0.000 0.216 75 A C 2.298 179.900 177.584 0.030 0.000 1.181 75 A CA 1.025 53.077 52.037 0.024 0.000 0.620 75 A CB -0.500 18.502 19.000 0.004 0.000 0.819 75 A HN 0.215 nan 8.150 nan 0.000 0.442 76 I N -0.638 119.937 120.570 0.008 0.000 2.353 76 I HA -0.167 4.004 4.170 0.002 0.000 0.248 76 I C 2.315 178.493 176.117 0.103 0.000 1.119 76 I CA 0.671 61.983 61.300 0.020 0.000 1.417 76 I CB -0.209 37.773 38.000 -0.029 0.000 1.078 76 I HN 0.138 nan 8.210 nan 0.000 0.421 77 V N 1.081 121.044 119.914 0.081 0.000 2.255 77 V HA -0.326 3.796 4.120 0.002 0.000 0.247 77 V C 2.664 178.846 176.094 0.146 0.000 1.051 77 V CA 2.469 64.839 62.300 0.118 0.000 1.018 77 V CB -0.921 30.955 31.823 0.089 0.000 0.641 77 V HN 0.605 nan 8.190 nan 0.000 0.445 78 S N -0.483 115.282 115.700 0.110 0.000 2.383 78 S HA -0.325 4.147 4.470 0.002 0.000 0.229 78 S C 1.966 176.610 174.600 0.074 0.000 1.030 78 S CA 1.964 60.214 58.200 0.083 0.000 1.002 78 S CB -0.932 62.309 63.200 0.068 0.000 0.829 78 S HN 0.659 nan 8.310 nan 0.000 0.467 79 Y N 3.845 124.138 120.300 -0.012 0.000 2.207 79 Y HA -0.203 4.348 4.550 0.002 0.000 0.287 79 Y C 2.729 178.626 175.900 -0.005 0.000 1.156 79 Y CA 2.036 60.114 58.100 -0.036 0.000 1.182 79 Y CB -1.047 37.339 38.460 -0.124 0.000 0.979 79 Y HN 0.504 nan 8.280 nan 0.000 0.521 80 T N -2.301 112.257 114.554 0.006 0.000 2.915 80 T HA -0.120 4.231 4.350 0.002 0.000 0.269 80 T C 1.722 176.361 174.700 -0.100 0.000 1.071 80 T CA 1.329 63.407 62.100 -0.035 0.000 1.132 80 T CB -0.275 68.695 68.868 0.170 0.000 0.878 80 T HN 0.304 nan 8.240 nan 0.000 0.479 81 K N 1.449 121.793 120.400 -0.092 0.000 2.288 81 K HA 0.062 4.384 4.320 0.002 0.000 0.201 81 K C 0.779 177.244 176.600 -0.224 0.000 1.048 81 K CA 1.137 57.284 56.287 -0.233 0.000 0.956 81 K CB 0.173 32.581 32.500 -0.154 0.000 0.746 81 K HN 0.553 nan 8.250 nan 0.000 0.461 82 S N -1.473 114.097 115.700 -0.218 0.000 2.801 82 S HA 0.318 4.790 4.470 0.002 0.000 0.236 82 S C 0.701 175.154 174.600 -0.245 0.000 0.852 82 S CA -0.210 57.877 58.200 -0.188 0.000 1.089 82 S CB 0.891 64.020 63.200 -0.118 0.000 1.376 82 S HN 0.169 nan 8.310 nan 0.000 0.470 83 A N 2.186 124.747 122.820 -0.432 0.000 1.908 83 A HA -0.043 4.279 4.320 0.002 0.000 0.218 83 A C 2.228 179.714 177.584 -0.163 0.000 1.181 83 A CA 2.188 53.871 52.037 -0.591 0.000 0.627 83 A CB -0.933 17.605 19.000 -0.771 0.000 0.818 83 A HN 0.541 nan 8.150 nan 0.000 0.445 84 S N -0.994 114.644 115.700 -0.103 0.000 2.368 84 S HA -0.139 4.333 4.470 0.002 0.000 0.224 84 S C 1.976 176.577 174.600 0.003 0.000 1.029 84 S CA 1.204 59.394 58.200 -0.016 0.000 0.988 84 S CB -0.248 62.946 63.200 -0.009 0.000 0.838 84 S HN 0.732 nan 8.310 nan 0.000 0.462 85 E N 1.006 121.188 120.200 -0.030 0.000 2.023 85 E HA -0.161 4.190 4.350 0.002 0.000 0.196 85 E C 1.998 178.593 176.600 -0.008 0.000 1.003 85 E CA 1.273 57.656 56.400 -0.028 0.000 0.809 85 E CB -0.225 29.442 29.700 -0.056 0.000 0.755 85 E HN 0.449 nan 8.360 nan 0.000 0.449 86 I N 1.397 121.975 120.570 0.014 0.000 2.127 86 I HA -0.323 3.848 4.170 0.002 0.000 0.241 86 I C 2.316 178.544 176.117 0.185 0.000 1.075 86 I CA 1.119 62.473 61.300 0.091 0.000 1.334 86 I CB -0.518 37.604 38.000 0.203 0.000 1.040 86 I HN 0.164 nan 8.210 nan 0.000 0.405 87 N N 1.217 120.058 118.700 0.235 0.000 2.104 87 N HA -0.147 4.595 4.740 0.002 0.000 0.190 87 N C 1.886 177.506 175.510 0.183 0.000 1.024 87 N CA 1.702 54.906 53.050 0.256 0.000 0.853 87 N CB -0.829 37.809 38.487 0.252 0.000 1.008 87 N HN 0.470 nan 8.380 nan 0.000 0.424 88 G N 1.219 110.094 108.800 0.125 0.000 2.440 88 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 88 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 88 G C 1.641 176.598 174.900 0.094 0.000 1.154 88 G CA 0.747 45.905 45.100 0.096 0.000 0.767 88 G HN 0.335 nan 8.290 nan 0.000 0.552 89 K N -0.253 120.191 120.400 0.073 0.000 2.062 89 K HA 0.148 4.469 4.320 0.002 0.000 0.205 89 K C 2.515 179.270 176.600 0.258 0.000 1.051 89 K CA 0.492 56.825 56.287 0.077 0.000 0.941 89 K CB -0.261 32.128 32.500 -0.186 0.000 0.719 89 K HN 0.244 nan 8.250 nan 0.000 0.440 90 L N 0.784 122.184 121.223 0.295 0.000 2.079 90 L HA -0.199 4.143 4.340 0.002 0.000 0.210 90 L C 2.481 179.442 176.870 0.152 0.000 1.081 90 L CA 1.325 56.341 54.840 0.294 0.000 0.752 90 L CB -0.270 41.957 42.059 0.280 0.000 0.896 90 L HN 0.159 nan 8.230 nan 0.000 0.433 91 R N -0.775 119.823 120.500 0.164 0.000 2.090 91 R HA -0.155 4.186 4.340 0.002 0.000 0.228 91 R C 2.225 178.538 176.300 0.022 0.000 1.110 91 R CA 1.000 57.186 56.100 0.143 0.000 0.973 91 R CB -0.274 30.143 30.300 0.195 0.000 0.869 91 R HN 0.432 nan 8.270 nan 0.000 0.440 92 Q N 0.914 120.749 119.800 0.058 0.000 2.124 92 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 92 Q C 0.235 176.232 176.000 -0.005 0.000 0.977 92 Q CA 1.377 57.203 55.803 0.039 0.000 0.850 92 Q CB 0.180 28.958 28.738 0.066 0.000 0.901 92 Q HN 0.217 nan 8.270 nan 0.000 0.429 93 N N 0.593 119.292 118.700 -0.002 0.000 2.376 93 N HA 0.096 4.837 4.740 0.002 0.000 0.249 93 N C -0.977 174.395 175.510 -0.230 0.000 1.140 93 N CA 0.034 53.051 53.050 -0.054 0.000 0.870 93 N CB 0.500 39.014 38.487 0.045 0.000 1.124 93 N HN 0.120 nan 8.380 nan 0.000 0.505 94 K N -0.151 119.987 120.400 -0.436 0.000 3.077 94 K HA -0.293 4.028 4.320 0.002 0.000 0.254 94 K C 1.052 177.068 176.600 -0.974 0.000 0.879 94 K CA 0.699 56.343 56.287 -1.072 0.000 0.647 94 K CB -1.401 30.750 32.500 -0.581 0.000 1.373 94 K HN 0.551 nan 8.250 nan 0.000 0.478 95 G N -1.364 107.150 108.800 -0.477 0.000 2.313 95 G HA2 -0.293 3.669 3.960 0.002 0.000 0.215 95 G HA3 -0.293 3.669 3.960 0.002 0.000 0.215 95 G C 0.130 174.971 174.900 -0.099 0.000 1.023 95 G CA -0.250 44.834 45.100 -0.027 0.000 0.626 95 G HN 0.699 nan 8.290 nan 0.000 0.503 96 V N 1.529 121.336 119.914 -0.179 0.000 2.470 96 V HA 0.601 4.723 4.120 0.002 0.000 0.276 96 V C 1.644 177.475 176.094 -0.438 0.000 1.040 96 V CA -0.012 62.149 62.300 -0.232 0.000 1.008 96 V CB 0.806 32.526 31.823 -0.173 0.000 0.990 96 V HN 0.933 nan 8.190 nan 0.000 0.477 97 I N 0.473 120.728 120.570 -0.526 0.000 3.749 97 I HA 0.312 4.484 4.170 0.002 0.000 0.314 97 I C 0.535 176.230 176.117 -0.703 0.000 1.267 97 I CA -0.250 60.433 61.300 -1.028 0.000 1.169 97 I CB -0.752 36.898 38.000 -0.583 0.000 1.009 97 I HN 0.557 nan 8.210 nan 0.000 0.444 98 N N 3.197 121.664 118.700 -0.389 0.000 2.411 98 N HA 0.132 4.873 4.740 0.002 0.000 0.265 98 N C 1.244 176.692 175.510 -0.103 0.000 1.266 98 N CA 1.287 54.228 53.050 -0.182 0.000 0.889 98 N CB 0.597 39.011 38.487 -0.121 0.000 1.069 98 N HN 0.576 nan 8.380 nan 0.000 0.476 99 G N 1.680 110.475 108.800 -0.008 0.000 2.221 99 G HA2 -0.292 3.669 3.960 0.002 0.000 0.265 99 G HA3 -0.292 3.669 3.960 0.002 0.000 0.265 99 G C 0.006 175.047 174.900 0.235 0.000 1.041 99 G CA -0.325 44.824 45.100 0.082 0.000 0.807 99 G HN 0.541 nan 8.290 nan 0.000 0.502 100 F N 0.529 120.490 119.950 0.018 0.000 2.406 100 F HA 0.314 4.843 4.527 0.002 0.000 0.327 100 F C -0.888 174.927 175.800 0.024 0.000 1.153 100 F CA -2.317 55.699 58.000 0.025 0.000 1.218 100 F CB 0.721 39.743 39.000 0.036 0.000 1.215 100 F HN -0.043 nan 8.300 nan 0.000 0.570 101 P HA -0.124 nan 4.420 nan 0.000 0.259 101 P C 0.439 177.806 177.300 0.112 0.000 1.163 101 P CA 0.514 63.669 63.100 0.091 0.000 0.760 101 P CB 0.699 32.418 31.700 0.032 0.000 0.762 102 S N 3.751 119.501 115.700 0.084 0.000 2.408 102 S HA -0.314 4.157 4.470 0.002 0.000 0.241 102 S C 1.788 176.435 174.600 0.078 0.000 1.080 102 S CA 2.062 60.306 58.200 0.074 0.000 1.109 102 S CB -0.541 62.689 63.200 0.051 0.000 0.966 102 S HN 0.452 nan 8.310 nan 0.000 0.449 103 N N 0.837 119.577 118.700 0.066 0.000 2.036 103 N HA -0.106 4.635 4.740 0.002 0.000 0.195 103 N C 1.702 177.262 175.510 0.083 0.000 1.037 103 N CA 1.581 54.668 53.050 0.061 0.000 0.855 103 N CB -0.795 37.719 38.487 0.045 0.000 1.033 103 N HN 0.353 nan 8.380 nan 0.000 0.423 104 L N 1.764 123.048 121.223 0.102 0.000 2.012 104 L HA -0.058 4.283 4.340 0.002 0.000 0.210 104 L C 2.216 179.202 176.870 0.194 0.000 1.073 104 L CA 1.150 56.075 54.840 0.142 0.000 0.748 104 L CB -0.734 41.405 42.059 0.133 0.000 0.891 104 L HN 0.173 nan 8.230 nan 0.000 0.431 105 I N -0.781 119.910 120.570 0.202 0.000 2.194 105 I HA -0.409 3.763 4.170 0.002 0.000 0.246 105 I C 2.582 178.767 176.117 0.114 0.000 1.093 105 I CA 1.654 63.049 61.300 0.158 0.000 1.355 105 I CB -0.356 37.710 38.000 0.109 0.000 1.046 105 I HN 0.311 nan 8.210 nan 0.000 0.413 106 K N 0.509 120.966 120.400 0.094 0.000 2.026 106 K HA -0.236 4.085 4.320 0.002 0.000 0.208 106 K C 2.194 178.842 176.600 0.079 0.000 1.048 106 K CA 1.567 57.897 56.287 0.072 0.000 0.929 106 K CB -0.029 32.505 32.500 0.056 0.000 0.713 106 K HN 0.318 nan 8.250 nan 0.000 0.439 107 Q N -0.086 119.769 119.800 0.092 0.000 2.020 107 Q HA -0.154 4.188 4.340 0.002 0.000 0.202 107 Q C 2.072 178.139 176.000 0.112 0.000 0.982 107 Q CA 1.785 57.642 55.803 0.090 0.000 0.838 107 Q CB -0.035 28.760 28.738 0.095 0.000 0.899 107 Q HN 0.119 nan 8.270 nan 0.000 0.423 108 V N 1.289 121.305 119.914 0.169 0.000 2.392 108 V HA -0.292 3.829 4.120 0.002 0.000 0.249 108 V C 1.823 178.031 176.094 0.190 0.000 1.059 108 V CA 2.107 64.548 62.300 0.235 0.000 1.051 108 V CB -0.493 31.505 31.823 0.293 0.000 0.658 108 V HN 0.382 nan 8.190 nan 0.000 0.455 109 E N -0.266 120.011 120.200 0.128 0.000 2.107 109 E HA -0.099 4.252 4.350 0.002 0.000 0.191 109 E C 2.231 178.881 176.600 0.084 0.000 0.982 109 E CA 0.803 57.260 56.400 0.096 0.000 0.809 109 E CB -0.141 29.598 29.700 0.064 0.000 0.756 109 E HN 0.491 nan 8.360 nan 0.000 0.459 110 L N 0.785 122.049 121.223 0.067 0.000 2.083 110 L HA -0.184 4.158 4.340 0.002 0.000 0.209 110 L C 2.416 179.301 176.870 0.026 0.000 1.083 110 L CA 0.795 55.657 54.840 0.037 0.000 0.752 110 L CB -0.206 41.867 42.059 0.023 0.000 0.899 110 L HN 0.203 nan 8.230 nan 0.000 0.433 111 L N -0.512 120.739 121.223 0.046 0.000 2.027 111 L HA -0.237 4.104 4.340 0.002 0.000 0.206 111 L C 2.259 179.241 176.870 0.186 0.000 1.074 111 L CA 1.271 56.118 54.840 0.013 0.000 0.745 111 L CB -0.457 41.569 42.059 -0.056 0.000 0.898 111 L HN 0.314 nan 8.230 nan 0.000 0.433 112 D N -0.206 120.369 120.400 0.291 0.000 2.149 112 D HA -0.245 4.397 4.640 0.002 0.000 0.198 112 D C 2.032 178.491 176.300 0.264 0.000 0.990 112 D CA 1.299 55.503 54.000 0.340 0.000 0.839 112 D CB -0.027 40.890 40.800 0.195 0.000 0.948 112 D HN 0.242 nan 8.370 nan 0.000 0.460 113 K N 0.684 121.169 120.400 0.141 0.000 2.228 113 K HA -0.057 4.265 4.320 0.002 0.000 0.202 113 K C 2.036 178.655 176.600 0.031 0.000 1.051 113 K CA 0.930 57.264 56.287 0.078 0.000 0.960 113 K CB 0.154 32.679 32.500 0.042 0.000 0.743 113 K HN 0.070 nan 8.250 nan 0.000 0.458 114 S N -0.146 115.533 115.700 -0.036 0.000 2.419 114 S HA -0.118 4.354 4.470 0.002 0.000 0.233 114 S C 1.621 176.060 174.600 -0.268 0.000 1.016 114 S CA 0.645 58.737 58.200 -0.180 0.000 0.974 114 S CB -0.556 62.479 63.200 -0.276 0.000 0.786 114 S HN 0.255 nan 8.310 nan 0.000 0.492 115 F N 2.762 122.673 119.950 -0.065 0.000 2.451 115 F HA 0.121 4.650 4.527 0.003 0.000 0.299 115 F C 2.134 177.887 175.800 -0.079 0.000 1.101 115 F CA 0.388 58.342 58.000 -0.078 0.000 1.436 115 F CB -0.662 38.321 39.000 -0.028 0.000 1.074 115 F HN 0.206 nan 8.300 nan 0.000 0.553 116 N N 0.358 119.107 118.700 0.081 0.000 2.364 116 N HA -0.127 4.615 4.740 0.002 0.000 0.183 116 N C 1.403 176.904 175.510 -0.014 0.000 1.022 116 N CA 1.011 54.083 53.050 0.037 0.000 0.883 116 N CB -0.192 38.309 38.487 0.025 0.000 0.965 116 N HN 0.349 nan 8.380 nan 0.000 0.438 117 K N -0.535 119.817 120.400 -0.080 0.000 2.354 117 K HA 0.269 4.590 4.320 0.002 0.000 0.194 117 K C 0.170 176.614 176.600 -0.260 0.000 1.038 117 K CA 0.196 56.406 56.287 -0.128 0.000 1.052 117 K CB 0.505 32.923 32.500 -0.137 0.000 0.861 117 K HN 0.083 nan 8.250 nan 0.000 0.535 118 M N 2.458 121.859 119.600 -0.332 0.000 2.268 118 M HA 0.227 4.709 4.480 0.002 0.000 0.340 118 M C -0.924 175.323 176.300 -0.088 0.000 1.099 118 M CA -0.251 54.726 55.300 -0.537 0.000 1.053 118 M CB 0.805 32.966 32.600 -0.731 0.000 1.284 118 M HN -0.247 nan 8.290 nan 0.000 0.410 119 K N 1.131 121.536 120.400 0.008 0.000 2.259 119 K HA 0.454 4.775 4.320 0.002 0.000 0.249 119 K C -0.152 176.544 176.600 0.159 0.000 0.942 119 K CA -0.592 55.753 56.287 0.097 0.000 0.816 119 K CB 2.406 34.949 32.500 0.072 0.000 1.155 119 K HN 0.313 nan 8.250 nan 0.000 0.428 120 T N 2.481 117.152 114.554 0.195 0.000 2.884 120 T HA 0.165 4.517 4.350 0.002 0.000 0.298 120 T C -1.476 173.347 174.700 0.205 0.000 0.998 120 T CA -1.480 60.781 62.100 0.267 0.000 1.124 120 T CB 0.512 69.579 68.868 0.332 0.000 0.931 120 T HN 0.305 nan 8.240 nan 0.000 0.531 121 P HA 0.127 nan 4.420 nan 0.000 0.235 121 P C -0.038 177.360 177.300 0.163 0.000 1.177 121 P CA 0.476 63.670 63.100 0.157 0.000 0.785 121 P CB 0.263 32.035 31.700 0.121 0.000 0.885 122 E N -1.113 119.217 120.200 0.216 0.000 2.429 122 E HA 0.333 4.684 4.350 0.002 0.000 0.276 122 E C -0.902 175.727 176.600 0.048 0.000 0.953 122 E CA -1.146 55.318 56.400 0.107 0.000 0.787 122 E CB 0.250 30.018 29.700 0.114 0.000 1.307 122 E HN -0.306 nan 8.360 nan 0.000 0.458 123 N N 1.241 119.872 118.700 -0.114 0.000 2.359 123 N HA 0.151 4.892 4.740 0.002 0.000 0.261 123 N C -0.218 175.227 175.510 -0.109 0.000 1.267 123 N CA 0.586 53.473 53.050 -0.272 0.000 0.864 123 N CB -0.086 37.940 38.487 -0.769 0.000 1.063 123 N HN 0.495 nan 8.380 nan 0.000 0.474 124 I N -2.305 118.315 120.570 0.083 0.000 3.095 124 I HA 0.532 4.703 4.170 0.002 0.000 0.310 124 I C -0.794 175.443 176.117 0.200 0.000 1.196 124 I CA -1.103 60.253 61.300 0.093 0.000 0.985 124 I CB 2.001 40.032 38.000 0.051 0.000 1.250 124 I HN -0.008 nan 8.210 nan 0.000 0.446 125 M N 4.119 123.771 119.600 0.086 0.000 2.268 125 M HA 0.604 5.086 4.480 0.002 0.000 0.344 125 M C -1.007 175.262 176.300 -0.052 0.000 1.106 125 M CA -0.374 54.898 55.300 -0.047 0.000 1.010 125 M CB 1.725 34.246 32.600 -0.132 0.000 1.649 125 M HN 0.548 nan 8.290 nan 0.000 0.443 126 L N 2.718 123.849 121.223 -0.152 0.000 2.354 126 L HA 0.706 5.048 4.340 0.002 0.000 0.264 126 L C -1.267 175.477 176.870 -0.210 0.000 1.008 126 L CA -0.638 54.220 54.840 0.031 0.000 0.819 126 L CB 2.281 44.440 42.059 0.167 0.000 1.339 126 L HN 0.481 nan 8.230 nan 0.000 0.420 127 F N 0.639 120.654 119.950 0.110 0.000 2.577 127 F HA 0.789 5.317 4.527 0.002 0.000 0.318 127 F C -0.087 175.730 175.800 0.027 0.000 1.065 127 F CA -0.738 57.278 58.000 0.027 0.000 0.929 127 F CB 2.040 41.053 39.000 0.023 0.000 1.237 127 F HN 0.389 nan 8.300 nan 0.000 0.468 128 R N 0.194 120.765 120.500 0.119 0.000 2.663 128 R HA 0.799 5.141 4.340 0.002 0.000 0.267 128 R C -1.362 174.906 176.300 -0.054 0.000 1.038 128 R CA -1.185 54.924 56.100 0.016 0.000 0.886 128 R CB 1.469 31.753 30.300 -0.027 0.000 1.249 128 R HN 0.833 nan 8.270 nan 0.000 0.463 129 G N 0.523 109.295 108.800 -0.047 0.000 2.441 129 G HA2 0.579 4.540 3.960 0.002 0.000 0.334 129 G HA3 0.579 4.540 3.960 0.002 0.000 0.334 129 G C -1.240 173.588 174.900 -0.120 0.000 1.161 129 G CA -0.453 44.627 45.100 -0.034 0.000 0.935 129 G HN 0.612 nan 8.290 nan 0.000 0.488 130 D N -0.380 119.947 120.400 -0.122 0.000 2.602 130 D HA 0.271 4.912 4.640 0.002 0.000 0.236 130 D C -1.228 175.070 176.300 -0.003 0.000 1.209 130 D CA -0.426 53.496 54.000 -0.131 0.000 0.831 130 D CB 2.817 43.376 40.800 -0.402 0.000 1.478 130 D HN 0.234 nan 8.370 nan 0.000 0.438 131 D N 0.204 120.638 120.400 0.056 0.000 2.268 131 D HA 0.242 4.883 4.640 0.002 0.000 0.249 131 D C -1.531 174.848 176.300 0.131 0.000 1.008 131 D CA -1.613 52.443 54.000 0.093 0.000 0.939 131 D CB 1.517 42.375 40.800 0.097 0.000 1.170 131 D HN -0.105 nan 8.370 nan 0.000 0.468 132 P HA -0.204 nan 4.420 nan 0.000 0.218 132 P C 0.986 178.390 177.300 0.173 0.000 1.152 132 P CA 1.852 65.048 63.100 0.159 0.000 0.857 132 P CB 0.136 31.944 31.700 0.180 0.000 0.787 133 A N -1.621 121.299 122.820 0.167 0.000 2.139 133 A HA -0.258 4.064 4.320 0.002 0.000 0.221 133 A C 2.121 179.802 177.584 0.161 0.000 1.159 133 A CA 1.451 53.586 52.037 0.164 0.000 0.662 133 A CB -1.843 17.240 19.000 0.139 0.000 0.796 133 A HN 0.227 nan 8.150 nan 0.000 0.463 134 Y N 0.504 120.820 120.300 0.025 0.000 2.224 134 Y HA -0.146 4.405 4.550 0.002 0.000 0.289 134 Y C 1.735 177.600 175.900 -0.059 0.000 1.146 134 Y CA 1.828 59.916 58.100 -0.021 0.000 1.182 134 Y CB -0.259 38.164 38.460 -0.062 0.000 0.983 134 Y HN 0.256 nan 8.280 nan 0.000 0.524 135 L N -0.331 120.753 121.223 -0.232 0.000 2.395 135 L HA 0.203 4.545 4.340 0.002 0.000 0.218 135 L C 1.058 177.945 176.870 0.029 0.000 1.130 135 L CA 0.599 55.250 54.840 -0.315 0.000 0.826 135 L CB -0.831 40.775 42.059 -0.756 0.000 0.941 135 L HN 0.431 nan 8.230 nan 0.000 0.451 136 G N -1.098 107.780 108.800 0.129 0.000 2.339 136 G HA2 -0.089 3.873 3.960 0.002 0.000 0.381 136 G HA3 -0.089 3.873 3.960 0.002 0.000 0.381 136 G C 0.274 175.331 174.900 0.261 0.000 1.400 136 G CA -0.186 45.048 45.100 0.223 0.000 1.002 136 G HN -0.043 nan 8.290 nan 0.000 0.633 137 T N -1.804 112.856 114.554 0.177 0.000 3.228 137 T HA 0.080 4.431 4.350 0.002 0.000 0.261 137 T C 1.382 176.153 174.700 0.119 0.000 1.171 137 T CA 1.785 63.966 62.100 0.136 0.000 1.056 137 T CB -0.098 68.823 68.868 0.089 0.000 0.938 137 T HN 0.751 nan 8.240 nan 0.000 0.539 138 E N -0.122 120.170 120.200 0.154 0.000 2.431 138 E HA 0.084 4.435 4.350 0.002 0.000 0.200 138 E C 0.647 177.174 176.600 -0.122 0.000 0.995 138 E CA 0.030 56.424 56.400 -0.010 0.000 0.915 138 E CB -0.286 29.354 29.700 -0.101 0.000 0.930 138 E HN 0.599 nan 8.360 nan 0.000 0.496 139 F N 1.611 121.595 119.950 0.057 0.000 2.695 139 F HA 0.270 4.798 4.527 0.002 0.000 0.303 139 F C 2.399 178.240 175.800 0.067 0.000 1.091 139 F CA -0.204 57.838 58.000 0.069 0.000 1.300 139 F CB 0.239 39.296 39.000 0.094 0.000 1.071 139 F HN -0.078 nan 8.300 nan 0.000 0.578 140 Q N 0.749 120.676 119.800 0.212 0.000 2.062 140 Q HA -0.213 4.129 4.340 0.002 0.000 0.209 140 Q C 0.925 176.993 176.000 0.113 0.000 0.996 140 Q CA 1.847 57.740 55.803 0.151 0.000 0.859 140 Q CB -0.029 28.775 28.738 0.111 0.000 0.920 140 Q HN 0.315 nan 8.270 nan 0.000 0.415 141 N N -1.421 117.326 118.700 0.079 0.000 2.235 141 N HA 0.035 4.776 4.740 0.002 0.000 0.231 141 N C 0.467 176.006 175.510 0.047 0.000 1.177 141 N CA 0.732 53.817 53.050 0.058 0.000 0.874 141 N CB 1.312 39.822 38.487 0.038 0.000 1.097 141 N HN 0.330 nan 8.380 nan 0.000 0.518 142 T N -2.424 112.164 114.554 0.058 0.000 3.058 142 T HA 0.054 4.405 4.350 0.002 0.000 0.247 142 T C 1.725 176.477 174.700 0.087 0.000 0.987 142 T CA -0.093 62.025 62.100 0.031 0.000 1.062 142 T CB -0.231 68.603 68.868 -0.057 0.000 1.048 142 T HN -0.045 nan 8.240 nan 0.000 0.468 143 L N 1.231 122.561 121.223 0.179 0.000 2.081 143 L HA 0.314 4.655 4.340 0.002 0.000 0.212 143 L C 0.440 177.407 176.870 0.162 0.000 1.080 143 L CA 1.534 56.529 54.840 0.257 0.000 0.754 143 L CB -0.725 41.536 42.059 0.338 0.000 0.893 143 L HN 0.396 nan 8.230 nan 0.000 0.433 144 L N 0.446 121.739 121.223 0.117 0.000 2.295 144 L HA 0.308 4.650 4.340 0.002 0.000 0.285 144 L C -0.252 176.653 176.870 0.059 0.000 1.035 144 L CA -0.784 54.104 54.840 0.080 0.000 0.806 144 L CB 1.238 43.338 42.059 0.069 0.000 1.214 144 L HN 0.272 nan 8.230 nan 0.000 0.426 145 N N 0.473 119.200 118.700 0.046 0.000 2.476 145 N HA 0.286 5.027 4.740 0.002 0.000 0.276 145 N C 0.568 176.094 175.510 0.026 0.000 1.204 145 N CA -0.777 52.293 53.050 0.033 0.000 0.974 145 N CB 0.888 39.392 38.487 0.028 0.000 1.204 145 N HN 0.398 nan 8.380 nan 0.000 0.543 146 S N 0.141 115.853 115.700 0.020 0.000 2.393 146 S HA -0.317 4.154 4.470 0.002 0.000 0.235 146 S C 1.533 176.141 174.600 0.014 0.000 1.061 146 S CA 1.842 60.052 58.200 0.016 0.000 1.129 146 S CB -0.948 62.259 63.200 0.013 0.000 1.011 146 S HN 0.863 nan 8.310 nan 0.000 0.436 147 N N 1.284 119.991 118.700 0.012 0.000 2.205 147 N HA -0.075 4.667 4.740 0.002 0.000 0.186 147 N C 1.149 176.664 175.510 0.009 0.000 1.015 147 N CA 1.553 54.608 53.050 0.008 0.000 0.862 147 N CB -0.382 38.109 38.487 0.006 0.000 0.986 147 N HN 0.598 nan 8.380 nan 0.000 0.429 148 G N -0.199 108.608 108.800 0.012 0.000 2.174 148 G HA2 -0.136 3.826 3.960 0.002 0.000 0.140 148 G HA3 -0.136 3.826 3.960 0.002 0.000 0.140 148 G C -0.039 174.868 174.900 0.012 0.000 1.031 148 G CA 0.121 45.230 45.100 0.013 0.000 0.728 148 G HN 0.753 nan 8.290 nan 0.000 0.496 149 T N -1.126 113.435 114.554 0.012 0.000 2.949 149 T HA 0.766 5.117 4.350 0.002 0.000 0.287 149 T C 0.241 174.952 174.700 0.018 0.000 1.034 149 T CA -1.072 61.030 62.100 0.004 0.000 1.018 149 T CB 2.037 70.900 68.868 -0.007 0.000 1.135 149 T HN 0.230 nan 8.240 nan 0.000 0.532 150 I N 2.718 123.291 120.570 0.006 0.000 2.421 150 I HA 0.157 4.329 4.170 0.002 0.000 0.291 150 I C 0.753 176.899 176.117 0.049 0.000 1.089 150 I CA -0.458 60.861 61.300 0.032 0.000 1.354 150 I CB -0.511 37.478 38.000 -0.019 0.000 1.413 150 I HN 0.781 nan 8.210 nan 0.000 0.513 151 N N 5.474 124.226 118.700 0.087 0.000 2.386 151 N HA -0.135 4.607 4.740 0.002 0.000 0.273 151 N C 1.052 176.635 175.510 0.122 0.000 1.331 151 N CA 0.380 53.483 53.050 0.088 0.000 0.891 151 N CB 0.479 39.018 38.487 0.088 0.000 1.139 151 N HN 0.267 nan 8.380 nan 0.000 0.487 152 K N 1.689 122.143 120.400 0.090 0.000 2.228 152 K HA -0.116 4.205 4.320 0.002 0.000 0.205 152 K C 1.269 177.975 176.600 0.176 0.000 1.045 152 K CA 1.625 57.984 56.287 0.119 0.000 0.931 152 K CB -0.104 32.439 32.500 0.072 0.000 0.727 152 K HN 0.604 nan 8.250 nan 0.000 0.458 153 T N -0.797 113.834 114.554 0.128 0.000 2.976 153 T HA 0.099 4.451 4.350 0.002 0.000 0.257 153 T C 1.716 176.492 174.700 0.125 0.000 1.051 153 T CA 0.784 62.945 62.100 0.102 0.000 1.141 153 T CB -0.102 68.796 68.868 0.049 0.000 0.881 153 T HN 0.277 nan 8.240 nan 0.000 0.461 154 A N 1.403 124.316 122.820 0.155 0.000 1.902 154 A HA -0.058 4.263 4.320 0.002 0.000 0.217 154 A C 1.958 179.773 177.584 0.384 0.000 1.181 154 A CA 1.357 53.531 52.037 0.228 0.000 0.623 154 A CB -1.019 18.135 19.000 0.257 0.000 0.818 154 A HN 0.462 nan 8.150 nan 0.000 0.443 155 F N 1.268 121.325 119.950 0.178 0.000 2.126 155 F HA -0.190 4.338 4.527 0.001 0.000 0.299 155 F C 2.196 178.073 175.800 0.128 0.000 1.096 155 F CA 2.154 60.240 58.000 0.145 0.000 1.255 155 F CB -0.112 38.942 39.000 0.090 0.000 0.997 155 F HN 0.266 nan 8.300 nan 0.000 0.479 156 E N 0.514 120.764 120.200 0.083 0.000 2.150 156 E HA -0.178 4.174 4.350 0.002 0.000 0.193 156 E C 2.134 178.703 176.600 -0.053 0.000 0.985 156 E CA 1.120 57.484 56.400 -0.059 0.000 0.814 156 E CB -0.412 29.305 29.700 0.029 0.000 0.752 156 E HN 0.521 nan 8.360 nan 0.000 0.466 157 K N 0.555 120.986 120.400 0.052 0.000 2.155 157 K HA 0.027 4.349 4.320 0.002 0.000 0.203 157 K C 2.137 178.807 176.600 0.117 0.000 1.052 157 K CA 0.895 57.229 56.287 0.078 0.000 0.948 157 K CB -0.001 32.558 32.500 0.099 0.000 0.728 157 K HN 0.025 nan 8.250 nan 0.000 0.448 158 A N 1.920 124.841 122.820 0.168 0.000 1.872 158 A HA -0.151 4.170 4.320 0.002 0.000 0.214 158 A C 1.909 179.476 177.584 -0.028 0.000 1.187 158 A CA 1.294 53.380 52.037 0.082 0.000 0.614 158 A CB -0.258 18.767 19.000 0.042 0.000 0.826 158 A HN 0.133 nan 8.150 nan 0.000 0.442 159 K N -0.319 119.957 120.400 -0.207 0.000 2.074 159 K HA -0.183 4.139 4.320 0.002 0.000 0.209 159 K C 2.220 178.738 176.600 -0.138 0.000 1.048 159 K CA 1.368 57.513 56.287 -0.237 0.000 0.926 159 K CB -0.311 31.950 32.500 -0.399 0.000 0.713 159 K HN 0.467 nan 8.250 nan 0.000 0.444 160 A N 1.147 123.890 122.820 -0.129 0.000 1.929 160 A HA -0.150 4.172 4.320 0.002 0.000 0.216 160 A C 1.974 179.459 177.584 -0.165 0.000 1.176 160 A CA 1.316 53.284 52.037 -0.115 0.000 0.628 160 A CB -0.221 18.726 19.000 -0.088 0.000 0.816 160 A HN 0.179 nan 8.150 nan 0.000 0.444 161 K N -2.266 117.982 120.400 -0.254 0.000 2.155 161 K HA -0.037 4.285 4.320 0.002 0.000 0.203 161 K C 0.896 177.087 176.600 -0.683 0.000 1.052 161 K CA 1.404 57.366 56.287 -0.542 0.000 0.948 161 K CB -0.075 31.931 32.500 -0.823 0.000 0.728 161 K HN 0.460 nan 8.250 nan 0.000 0.448 162 F N -0.345 119.537 119.950 -0.113 0.000 2.581 162 F HA 0.171 4.700 4.527 0.002 0.000 0.278 162 F C 0.247 175.966 175.800 -0.135 0.000 1.000 162 F CA -0.786 57.136 58.000 -0.130 0.000 1.230 162 F CB -0.300 38.613 39.000 -0.144 0.000 1.008 162 F HN -0.158 nan 8.300 nan 0.000 0.695 163 L N 2.329 123.574 121.223 0.037 0.000 2.593 163 L HA -0.019 4.322 4.340 0.002 0.000 0.287 163 L C 0.854 177.676 176.870 -0.080 0.000 1.243 163 L CA 0.129 54.945 54.840 -0.039 0.000 0.890 163 L CB -0.558 41.465 42.059 -0.060 0.000 1.134 163 L HN 0.466 nan 8.230 nan 0.000 0.502 164 N N 1.851 120.456 118.700 -0.159 0.000 2.710 164 N HA -0.246 4.496 4.740 0.002 0.000 0.249 164 N C -1.113 174.299 175.510 -0.164 0.000 1.059 164 N CA 1.384 54.310 53.050 -0.206 0.000 0.720 164 N CB -0.531 37.957 38.487 0.002 0.000 0.983 164 N HN 0.723 nan 8.380 nan 0.000 0.544 165 K N -0.309 119.931 120.400 -0.266 0.000 2.385 165 K HA 0.351 4.672 4.320 0.002 0.000 0.248 165 K C -0.909 175.670 176.600 -0.035 0.000 0.955 165 K CA -0.962 55.289 56.287 -0.059 0.000 0.816 165 K CB 1.084 33.574 32.500 -0.017 0.000 1.250 165 K HN -0.011 nan 8.250 nan 0.000 0.434 166 D N 1.465 121.919 120.400 0.091 0.000 2.341 166 D HA 0.165 4.806 4.640 0.002 0.000 0.245 166 D C -0.332 175.906 176.300 -0.102 0.000 1.106 166 D CA 0.199 54.216 54.000 0.029 0.000 0.905 166 D CB 0.789 41.603 40.800 0.024 0.000 1.202 166 D HN 0.269 nan 8.370 nan 0.000 0.426 167 R N 1.743 122.073 120.500 -0.283 0.000 2.538 167 R HA 0.454 4.796 4.340 0.002 0.000 0.292 167 R C -1.707 174.269 176.300 -0.539 0.000 1.008 167 R CA -0.842 55.017 56.100 -0.401 0.000 0.896 167 R CB 0.889 30.863 30.300 -0.543 0.000 1.187 167 R HN 0.276 nan 8.270 nan 0.000 0.440 168 L N 2.813 123.780 121.223 -0.428 0.000 2.325 168 L HA 0.516 4.858 4.340 0.002 0.000 0.279 168 L C -0.953 175.574 176.870 -0.572 0.000 1.054 168 L CA -0.038 54.489 54.840 -0.522 0.000 0.804 168 L CB 1.515 43.235 42.059 -0.566 0.000 1.200 168 L HN 0.734 nan 8.230 nan 0.000 0.436 169 E N 2.530 122.408 120.200 -0.537 0.000 2.220 169 E HA 0.250 4.601 4.350 0.002 0.000 0.256 169 E C -0.647 175.723 176.600 -0.384 0.000 0.881 169 E CA -0.214 55.980 56.400 -0.344 0.000 0.766 169 E CB 0.683 30.338 29.700 -0.075 0.000 1.187 169 E HN 0.511 nan 8.360 nan 0.000 0.419 170 Y N 2.046 122.271 120.300 -0.125 0.000 2.373 170 Y HA 0.201 4.752 4.550 0.003 0.000 0.293 170 Y C 1.512 177.372 175.900 -0.066 0.000 1.129 170 Y CA 1.025 59.068 58.100 -0.094 0.000 1.226 170 Y CB -0.072 38.383 38.460 -0.009 0.000 1.000 170 Y HN 0.524 nan 8.280 nan 0.000 0.549 171 G N -1.555 107.307 108.800 0.104 0.000 2.580 171 G HA2 0.253 4.214 3.960 0.002 0.000 0.278 171 G HA3 0.253 4.214 3.960 0.002 0.000 0.278 171 G C -1.238 173.624 174.900 -0.064 0.000 1.212 171 G CA -0.589 44.562 45.100 0.086 0.000 0.939 171 G HN 0.076 nan 8.290 nan 0.000 0.513 172 Y N -0.907 119.469 120.300 0.127 0.000 2.397 172 Y HA 0.275 4.826 4.550 0.002 0.000 0.335 172 Y C 0.897 176.846 175.900 0.082 0.000 1.213 172 Y CA 0.190 58.317 58.100 0.044 0.000 1.391 172 Y CB 0.793 39.205 38.460 -0.081 0.000 1.293 172 Y HN 0.128 nan 8.280 nan 0.000 0.557 173 I N 2.614 123.274 120.570 0.148 0.000 2.307 173 I HA 0.164 4.336 4.170 0.002 0.000 0.289 173 I C -0.366 175.816 176.117 0.109 0.000 1.021 173 I CA -0.193 61.156 61.300 0.081 0.000 1.224 173 I CB 0.671 38.629 38.000 -0.069 0.000 1.376 173 I HN 0.538 nan 8.210 nan 0.000 0.470 174 S N 4.538 120.316 115.700 0.131 0.000 2.499 174 S HA 0.439 4.911 4.470 0.002 0.000 0.275 174 S C 0.311 174.939 174.600 0.046 0.000 1.257 174 S CA -0.613 57.652 58.200 0.109 0.000 1.050 174 S CB 0.860 64.110 63.200 0.084 0.000 0.937 174 S HN 0.773 nan 8.310 nan 0.000 0.490 175 T N 0.054 114.664 114.554 0.093 0.000 2.831 175 T HA 0.761 5.112 4.350 0.002 0.000 0.287 175 T C -0.533 174.268 174.700 0.168 0.000 1.070 175 T CA -0.834 61.342 62.100 0.127 0.000 1.010 175 T CB 1.466 70.438 68.868 0.174 0.000 1.264 175 T HN 0.352 nan 8.240 nan 0.000 0.532 176 S N 0.242 116.079 115.700 0.228 0.000 2.542 176 S HA 0.478 4.949 4.470 0.002 0.000 0.293 176 S C 1.191 175.998 174.600 0.344 0.000 1.089 176 S CA -0.972 57.380 58.200 0.254 0.000 0.961 176 S CB 1.441 64.771 63.200 0.217 0.000 1.062 176 S HN 0.688 nan 8.310 nan 0.000 0.483 177 L N 0.818 122.218 121.223 0.295 0.000 2.450 177 L HA 0.054 4.395 4.340 0.002 0.000 0.224 177 L C 0.265 177.328 176.870 0.321 0.000 1.149 177 L CA 1.274 56.301 54.840 0.312 0.000 0.816 177 L CB -0.356 41.770 42.059 0.111 0.000 0.932 177 L HN 0.505 nan 8.230 nan 0.000 0.449 178 M N -1.848 117.821 119.600 0.114 0.000 2.618 178 M HA 0.204 4.685 4.480 0.002 0.000 0.281 178 M C -0.469 175.560 176.300 -0.452 0.000 1.267 178 M CA -0.677 54.440 55.300 -0.304 0.000 0.845 178 M CB 1.927 34.433 32.600 -0.157 0.000 1.732 178 M HN -0.297 nan 8.290 nan 0.000 0.461 179 N N 1.998 120.199 118.700 -0.831 0.000 2.744 179 N HA 0.227 4.968 4.740 0.002 0.000 0.290 179 N C -0.783 174.638 175.510 -0.149 0.000 1.206 179 N CA -0.229 52.586 53.050 -0.391 0.000 1.119 179 N CB -0.239 38.023 38.487 -0.376 0.000 1.449 179 N HN 0.512 nan 8.380 nan 0.000 0.514 180 V N 0.880 120.773 119.914 -0.036 0.000 3.376 180 V HA 0.172 4.293 4.120 0.002 0.000 0.303 180 V C 1.427 177.523 176.094 0.003 0.000 1.100 180 V CA 0.294 62.595 62.300 0.001 0.000 1.126 180 V CB 0.792 32.652 31.823 0.062 0.000 1.085 180 V HN 0.537 nan 8.190 nan 0.000 0.480 181 S N -0.540 115.140 115.700 -0.034 0.000 2.446 181 S HA -0.136 4.335 4.470 0.002 0.000 0.225 181 S C 1.706 176.226 174.600 -0.134 0.000 1.016 181 S CA 1.102 59.264 58.200 -0.063 0.000 0.943 181 S CB -0.595 62.567 63.200 -0.063 0.000 0.786 181 S HN 0.886 nan 8.310 nan 0.000 0.508 182 Q N -0.208 119.462 119.800 -0.216 0.000 2.368 182 Q HA -0.007 4.335 4.340 0.002 0.000 0.210 182 Q C 0.222 175.674 176.000 -0.913 0.000 0.982 182 Q CA 1.268 56.733 55.803 -0.563 0.000 0.884 182 Q CB -0.068 28.267 28.738 -0.672 0.000 0.933 182 Q HN 0.800 nan 8.270 nan 0.000 0.460 183 F N -3.566 116.383 119.950 -0.003 0.000 2.974 183 F HA 0.350 4.879 4.527 0.002 0.000 0.357 183 F C 1.303 177.097 175.800 -0.010 0.000 1.114 183 F CA 0.063 58.062 58.000 -0.003 0.000 1.099 183 F CB 0.307 39.311 39.000 0.008 0.000 1.205 183 F HN -0.024 nan 8.300 nan 0.000 0.535 184 A N 0.352 123.230 122.820 0.095 0.000 2.067 184 A HA 0.168 4.490 4.320 0.002 0.000 0.217 184 A C 2.287 179.885 177.584 0.024 0.000 1.156 184 A CA 1.314 53.380 52.037 0.048 0.000 0.683 184 A CB -1.101 17.901 19.000 0.002 0.000 0.808 184 A HN 0.315 nan 8.150 nan 0.000 0.455 185 G N -0.521 108.284 108.800 0.009 0.000 2.990 185 G HA2 0.086 4.047 3.960 0.002 0.000 0.206 185 G HA3 0.086 4.047 3.960 0.002 0.000 0.206 185 G C 0.738 175.651 174.900 0.023 0.000 1.169 185 G CA -0.287 44.815 45.100 0.003 0.000 0.819 185 G HN 0.433 nan 8.290 nan 0.000 0.517 186 R N -0.307 120.220 120.500 0.046 0.000 2.536 186 R HA 0.268 4.610 4.340 0.002 0.000 0.279 186 R C -1.349 174.973 176.300 0.037 0.000 1.001 186 R CA -1.844 54.290 56.100 0.056 0.000 1.027 186 R CB 1.525 31.879 30.300 0.091 0.000 1.096 186 R HN -0.076 nan 8.270 nan 0.000 0.502 187 P HA -0.061 nan 4.420 nan 0.000 0.221 187 P C 0.004 177.322 177.300 0.030 0.000 1.150 187 P CA 1.362 64.484 63.100 0.038 0.000 0.800 187 P CB 0.395 32.129 31.700 0.057 0.000 0.787 188 I N -0.096 120.484 120.570 0.016 0.000 2.465 188 I HA 0.339 4.510 4.170 0.002 0.000 0.291 188 I C -0.034 176.050 176.117 -0.055 0.000 1.014 188 I CA -0.946 60.347 61.300 -0.012 0.000 1.093 188 I CB 2.356 40.349 38.000 -0.011 0.000 1.267 188 I HN -0.313 nan 8.210 nan 0.000 0.431 189 I N 4.890 125.424 120.570 -0.059 0.000 2.436 189 I HA 0.344 4.516 4.170 0.002 0.000 0.289 189 I C -0.331 175.690 176.117 -0.161 0.000 1.010 189 I CA -0.311 60.946 61.300 -0.072 0.000 1.098 189 I CB 2.111 40.111 38.000 0.001 0.000 1.266 189 I HN 0.468 nan 8.210 nan 0.000 0.434 190 T N 6.019 120.398 114.554 -0.291 0.000 2.794 190 T HA 0.378 4.729 4.350 0.002 0.000 0.280 190 T C -0.321 174.022 174.700 -0.596 0.000 0.987 190 T CA -0.777 60.995 62.100 -0.548 0.000 0.993 190 T CB 0.958 69.285 68.868 -0.903 0.000 0.939 190 T HN 0.388 nan 8.240 nan 0.000 0.449 191 K N 3.063 123.101 120.400 -0.603 0.000 2.316 191 K HA 0.396 4.717 4.320 0.002 0.000 0.267 191 K C -1.165 175.070 176.600 -0.609 0.000 1.025 191 K CA -0.506 55.407 56.287 -0.623 0.000 0.896 191 K CB 0.934 33.164 32.500 -0.449 0.000 1.124 191 K HN 0.392 nan 8.250 nan 0.000 0.451 192 F N 2.362 122.071 119.950 -0.402 0.000 2.404 192 F HA 0.255 4.783 4.527 0.003 0.000 0.354 192 F C 0.602 176.241 175.800 -0.268 0.000 1.122 192 F CA -0.781 57.035 58.000 -0.307 0.000 1.080 192 F CB 1.150 39.993 39.000 -0.261 0.000 1.131 192 F HN 0.143 nan 8.300 nan 0.000 0.471 193 K N 3.573 123.919 120.400 -0.090 0.000 2.273 193 K HA 0.437 4.758 4.320 0.002 0.000 0.287 193 K C -0.951 175.720 176.600 0.117 0.000 1.089 193 K CA -0.328 55.823 56.287 -0.227 0.000 0.909 193 K CB 0.924 32.961 32.500 -0.773 0.000 1.123 193 K HN 0.315 nan 8.250 nan 0.000 0.473 194 V N 2.885 122.972 119.914 0.287 0.000 2.384 194 V HA 0.332 4.453 4.120 0.002 0.000 0.287 194 V C 0.217 176.476 176.094 0.274 0.000 1.020 194 V CA -1.060 61.382 62.300 0.238 0.000 0.850 194 V CB 1.297 33.210 31.823 0.151 0.000 0.987 194 V HN 0.833 nan 8.190 nan 0.000 0.436 195 A N 4.298 127.240 122.820 0.204 0.000 2.388 195 A HA 0.428 4.749 4.320 0.002 0.000 0.257 195 A C 0.429 178.044 177.584 0.052 0.000 1.095 195 A CA -0.336 51.756 52.037 0.092 0.000 0.791 195 A CB 0.131 19.184 19.000 0.088 0.000 1.029 195 A HN 0.930 nan 8.150 nan 0.000 0.489 196 K N 0.984 121.380 120.400 -0.007 0.000 2.548 196 K HA 0.125 4.446 4.320 0.002 0.000 0.277 196 K C 1.259 177.887 176.600 0.047 0.000 1.001 196 K CA 1.590 57.893 56.287 0.027 0.000 1.102 196 K CB -0.291 32.205 32.500 -0.008 0.000 0.848 196 K HN 1.801 nan 8.250 nan 0.000 0.487 197 G N 2.070 110.911 108.800 0.070 0.000 2.225 197 G HA2 -0.272 3.690 3.960 0.002 0.000 0.254 197 G HA3 -0.272 3.690 3.960 0.002 0.000 0.254 197 G C 0.074 175.012 174.900 0.064 0.000 0.988 197 G CA 0.262 45.398 45.100 0.060 0.000 0.625 197 G HN 0.674 nan 8.290 nan 0.000 0.527 198 S N 0.732 116.476 115.700 0.073 0.000 2.593 198 S HA 0.425 4.897 4.470 0.002 0.000 0.269 198 S C 0.627 175.275 174.600 0.080 0.000 1.334 198 S CA -0.121 58.117 58.200 0.063 0.000 1.015 198 S CB 0.863 64.102 63.200 0.065 0.000 0.912 198 S HN 0.453 nan 8.310 nan 0.000 0.541 199 K N 1.576 122.006 120.400 0.051 0.000 2.412 199 K HA 0.472 4.793 4.320 0.002 0.000 0.281 199 K C -0.390 176.287 176.600 0.128 0.000 1.027 199 K CA 0.085 56.429 56.287 0.095 0.000 0.989 199 K CB 0.500 32.992 32.500 -0.012 0.000 0.935 199 K HN 0.650 nan 8.250 nan 0.000 0.475 200 A N 1.946 124.940 122.820 0.290 0.000 2.540 200 A HA 0.493 4.815 4.320 0.002 0.000 0.315 200 A C -0.848 176.921 177.584 0.308 0.000 1.037 200 A CA -0.574 51.649 52.037 0.309 0.000 0.940 200 A CB 0.879 20.030 19.000 0.251 0.000 1.262 200 A HN 0.715 nan 8.150 nan 0.000 0.377 201 G N 0.466 109.459 108.800 0.322 0.000 2.566 201 G HA2 0.558 4.520 3.960 0.002 0.000 0.311 201 G HA3 0.558 4.520 3.960 0.002 0.000 0.311 201 G C -1.286 173.849 174.900 0.391 0.000 1.322 201 G CA -0.546 44.706 45.100 0.252 0.000 0.969 201 G HN 1.172 nan 8.290 nan 0.000 0.490 202 Y N 4.313 124.856 120.300 0.405 0.000 2.535 202 Y HA 0.379 4.930 4.550 0.002 0.000 0.349 202 Y C 1.299 177.333 175.900 0.223 0.000 0.992 202 Y CA -1.245 57.020 58.100 0.274 0.000 1.248 202 Y CB 0.724 39.306 38.460 0.204 0.000 1.124 202 Y HN 0.516 nan 8.280 nan 0.000 0.520 203 I N 1.067 121.551 120.570 -0.144 0.000 3.904 203 I HA 0.153 4.325 4.170 0.002 0.000 0.333 203 I C 0.826 176.763 176.117 -0.300 0.000 1.361 203 I CA 0.052 61.271 61.300 -0.136 0.000 1.116 203 I CB 0.225 38.210 38.000 -0.024 0.000 1.028 203 I HN 0.414 nan 8.210 nan 0.000 0.398 204 D N 3.342 123.401 120.400 -0.569 0.000 2.104 204 D HA -0.113 4.529 4.640 0.002 0.000 0.194 204 D C -0.434 175.649 176.300 -0.362 0.000 0.994 204 D CA 1.619 55.361 54.000 -0.431 0.000 0.830 204 D CB -1.226 39.280 40.800 -0.490 0.000 0.959 204 D HN 0.394 nan 8.370 nan 0.000 0.452 205 P HA -0.068 nan 4.420 nan 0.000 0.221 205 P C 1.524 178.526 177.300 -0.497 0.000 1.145 205 P CA 0.802 63.556 63.100 -0.577 0.000 0.795 205 P CB 0.004 31.000 31.700 -1.174 0.000 0.775 206 I N -2.660 117.683 120.570 -0.379 0.000 2.494 206 I HA -0.006 4.165 4.170 0.002 0.000 0.250 206 I C 0.983 177.019 176.117 -0.135 0.000 1.112 206 I CA 0.717 61.915 61.300 -0.171 0.000 1.438 206 I CB 0.046 38.022 38.000 -0.039 0.000 1.111 206 I HN -0.136 nan 8.210 nan 0.000 0.431 207 S N 0.095 115.707 115.700 -0.147 0.000 2.672 207 S HA 0.581 5.053 4.470 0.002 0.000 0.291 207 S C 0.400 174.885 174.600 -0.192 0.000 1.145 207 S CA -0.525 57.586 58.200 -0.148 0.000 1.013 207 S CB 1.622 64.803 63.200 -0.031 0.000 1.017 207 S HN 0.205 nan 8.310 nan 0.000 0.487 208 A N 4.126 126.754 122.820 -0.321 0.000 2.248 208 A HA 0.211 4.532 4.320 0.002 0.000 0.210 208 A C 0.909 178.365 177.584 -0.214 0.000 1.174 208 A CA 0.705 52.566 52.037 -0.293 0.000 0.750 208 A CB -0.748 18.046 19.000 -0.344 0.000 0.780 208 A HN 0.861 nan 8.150 nan 0.000 0.478 209 F N -0.255 119.675 119.950 -0.033 0.000 2.754 209 F HA 0.299 4.827 4.527 0.002 0.000 0.297 209 F C 1.702 177.493 175.800 -0.015 0.000 1.122 209 F CA -0.153 57.833 58.000 -0.024 0.000 1.400 209 F CB 0.067 39.051 39.000 -0.027 0.000 1.117 209 F HN 0.220 nan 8.300 nan 0.000 0.587 210 A N 1.128 124.028 122.820 0.134 0.000 2.547 210 A HA 0.347 4.668 4.320 0.002 0.000 0.233 210 A C 0.982 178.616 177.584 0.084 0.000 1.067 210 A CA 0.319 52.405 52.037 0.081 0.000 0.763 210 A CB -0.423 18.574 19.000 -0.004 0.000 1.007 210 A HN 0.305 nan 8.150 nan 0.000 0.506 211 G N -0.452 108.415 108.800 0.112 0.000 2.614 211 G HA2 0.542 4.503 3.960 0.002 0.000 0.239 211 G HA3 0.542 4.503 3.960 0.002 0.000 0.239 211 G C 0.515 175.464 174.900 0.082 0.000 1.240 211 G CA 0.123 45.311 45.100 0.146 0.000 0.842 211 G HN 1.710 nan 8.290 nan 0.000 0.584 212 A N 0.997 123.872 122.820 0.091 0.000 2.545 212 A HA 0.405 4.727 4.320 0.002 0.000 0.253 212 A C 1.271 178.913 177.584 0.097 0.000 1.074 212 A CA 0.140 52.217 52.037 0.067 0.000 0.760 212 A CB -0.541 18.495 19.000 0.060 0.000 1.005 212 A HN 1.559 nan 8.150 nan 0.000 0.506 213 L N -0.234 121.047 121.223 0.096 0.000 4.040 213 L HA -0.197 4.145 4.340 0.002 0.000 0.410 213 L C 0.634 177.625 176.870 0.200 0.000 1.187 213 L CA 0.866 55.841 54.840 0.226 0.000 0.956 213 L CB -2.006 40.175 42.059 0.204 0.000 2.022 213 L HN 0.985 nan 8.230 nan 0.000 0.897 214 E N 1.528 121.768 120.200 0.068 0.000 2.366 214 E HA 0.278 4.629 4.350 0.002 0.000 0.266 214 E C 0.146 176.836 176.600 0.150 0.000 1.015 214 E CA -0.203 56.261 56.400 0.107 0.000 0.906 214 E CB 0.615 30.362 29.700 0.079 0.000 0.979 214 E HN 0.149 nan 8.360 nan 0.000 0.443 215 M N 5.137 124.872 119.600 0.225 0.000 2.294 215 M HA 0.290 4.772 4.480 0.002 0.000 0.335 215 M C -0.817 175.613 176.300 0.217 0.000 1.079 215 M CA -1.025 54.437 55.300 0.271 0.000 0.982 215 M CB 1.188 33.983 32.600 0.326 0.000 1.651 215 M HN 0.545 nan 8.290 nan 0.000 0.437 216 L N 4.875 126.239 121.223 0.235 0.000 2.295 216 L HA 0.654 4.995 4.340 0.002 0.000 0.285 216 L C -1.306 175.782 176.870 0.364 0.000 1.035 216 L CA -0.207 54.786 54.840 0.256 0.000 0.806 216 L CB 1.068 43.254 42.059 0.212 0.000 1.214 216 L HN 0.639 nan 8.230 nan 0.000 0.426 217 L N 6.006 127.341 121.223 0.187 0.000 2.330 217 L HA 0.654 4.996 4.340 0.002 0.000 0.271 217 L C -2.127 174.547 176.870 -0.327 0.000 1.013 217 L CA -2.100 52.691 54.840 -0.080 0.000 0.816 217 L CB 1.671 43.641 42.059 -0.148 0.000 1.287 217 L HN 0.488 nan 8.230 nan 0.000 0.435 218 P HA 0.016 nan 4.420 nan 0.000 0.268 218 P C -0.795 176.265 177.300 -0.400 0.000 1.208 218 P CA -0.281 62.288 63.100 -0.884 0.000 0.777 218 P CB 0.460 31.630 31.700 -0.882 0.000 0.875 219 R N 1.741 121.927 120.500 -0.524 0.000 2.822 219 R HA 0.009 4.350 4.340 0.002 0.000 0.277 219 R C -0.010 176.164 176.300 -0.210 0.000 1.102 219 R CA -0.217 55.538 56.100 -0.576 0.000 1.207 219 R CB -0.693 29.020 30.300 -0.978 0.000 1.139 219 R HN 0.534 nan 8.270 nan 0.000 0.557 220 H N -1.470 117.462 119.070 -0.230 0.000 2.713 220 H HA -0.142 4.415 4.556 0.003 0.000 0.311 220 H C -1.070 174.157 175.328 -0.169 0.000 1.175 220 H CA 1.016 56.970 56.048 -0.157 0.000 1.143 220 H CB -1.120 28.586 29.762 -0.094 0.000 1.434 220 H HN 0.609 nan 8.280 nan 0.000 0.418 221 S N -0.388 115.201 115.700 -0.185 0.000 2.687 221 S HA 0.651 5.123 4.470 0.002 0.000 0.283 221 S C 0.377 174.866 174.600 -0.185 0.000 1.170 221 S CA -0.260 57.851 58.200 -0.148 0.000 1.008 221 S CB 2.034 65.156 63.200 -0.128 0.000 1.026 221 S HN 0.365 nan 8.310 nan 0.000 0.541 222 T N 2.303 116.783 114.554 -0.123 0.000 2.876 222 T HA 0.648 5.000 4.350 0.002 0.000 0.289 222 T C -1.528 173.153 174.700 -0.032 0.000 1.014 222 T CA -0.519 61.476 62.100 -0.175 0.000 0.986 222 T CB 0.839 69.634 68.868 -0.122 0.000 1.021 222 T HN 0.587 nan 8.240 nan 0.000 0.458 223 Y N -0.344 119.953 120.300 -0.004 0.000 2.544 223 Y HA 0.716 5.268 4.550 0.002 0.000 0.342 223 Y C -0.908 175.061 175.900 0.114 0.000 1.062 223 Y CA -1.487 56.651 58.100 0.063 0.000 1.023 223 Y CB 0.818 39.339 38.460 0.102 0.000 1.308 223 Y HN 0.691 nan 8.280 nan 0.000 0.457 224 H N 2.894 122.090 119.070 0.210 0.000 2.517 224 H HA 0.567 5.124 4.556 0.002 0.000 0.317 224 H C -0.929 174.498 175.328 0.165 0.000 1.080 224 H CA -0.685 55.440 56.048 0.128 0.000 1.301 224 H CB 0.778 30.582 29.762 0.070 0.000 1.425 224 H HN 0.790 nan 8.280 nan 0.000 0.471 225 I N 5.543 125.961 120.570 -0.253 0.000 2.352 225 I HA 0.034 4.206 4.170 0.002 0.000 0.290 225 I C 0.200 176.172 176.117 -0.242 0.000 1.036 225 I CA -0.147 61.069 61.300 -0.141 0.000 1.336 225 I CB 1.253 39.216 38.000 -0.061 0.000 1.407 225 I HN 0.753 nan 8.210 nan 0.000 0.497 226 D N 3.808 124.155 120.400 -0.087 0.000 2.369 226 D HA 0.093 4.735 4.640 0.002 0.000 0.231 226 D C 0.033 176.315 176.300 -0.030 0.000 0.967 226 D CA 0.952 54.935 54.000 -0.029 0.000 0.905 226 D CB 0.462 41.273 40.800 0.017 0.000 1.044 226 D HN 0.464 nan 8.370 nan 0.000 0.487 227 D N 0.208 120.585 120.400 -0.037 0.000 2.819 227 D HA 0.370 5.012 4.640 0.002 0.000 0.232 227 D C -0.343 175.955 176.300 -0.004 0.000 1.160 227 D CA -0.301 53.690 54.000 -0.015 0.000 0.858 227 D CB 2.636 43.431 40.800 -0.008 0.000 1.610 227 D HN -0.126 nan 8.370 nan 0.000 0.481 228 M N 2.052 121.673 119.600 0.035 0.000 2.259 228 M HA 0.445 4.926 4.480 0.002 0.000 0.304 228 M C -0.172 176.283 176.300 0.258 0.000 1.019 228 M CA -0.655 54.709 55.300 0.107 0.000 0.922 228 M CB 2.852 35.477 32.600 0.042 0.000 1.600 228 M HN 0.324 nan 8.290 nan 0.000 0.433 229 R N 2.434 123.094 120.500 0.266 0.000 2.810 229 R HA 0.878 5.220 4.340 0.002 0.000 0.266 229 R C -1.865 174.444 176.300 0.016 0.000 1.061 229 R CA -1.043 55.189 56.100 0.219 0.000 0.943 229 R CB 1.514 31.871 30.300 0.096 0.000 1.237 229 R HN 0.632 nan 8.270 nan 0.000 0.459 230 L N 1.153 122.290 121.223 -0.144 0.000 2.352 230 L HA 0.462 4.804 4.340 0.002 0.000 0.269 230 L C 0.403 177.211 176.870 -0.104 0.000 1.034 230 L CA -1.030 53.676 54.840 -0.224 0.000 0.806 230 L CB 2.046 43.902 42.059 -0.338 0.000 1.244 230 L HN 0.922 nan 8.230 nan 0.000 0.447 231 S N -0.156 115.493 115.700 -0.085 0.000 2.655 231 S HA 0.229 4.700 4.470 0.002 0.000 0.265 231 S C 1.121 175.693 174.600 -0.048 0.000 1.240 231 S CA -0.488 57.683 58.200 -0.049 0.000 0.986 231 S CB 1.272 64.451 63.200 -0.035 0.000 0.985 231 S HN 0.621 nan 8.310 nan 0.000 0.562 232 S N 1.927 117.608 115.700 -0.032 0.000 2.435 232 S HA -0.208 4.263 4.470 0.002 0.000 0.250 232 S C 0.745 175.324 174.600 -0.034 0.000 1.065 232 S CA 1.999 60.183 58.200 -0.027 0.000 1.243 232 S CB -1.287 61.901 63.200 -0.019 0.000 1.158 232 S HN 1.009 nan 8.310 nan 0.000 0.430 233 D N 1.037 121.418 120.400 -0.031 0.000 2.382 233 D HA 0.283 4.925 4.640 0.002 0.000 0.240 233 D C 0.514 176.783 176.300 -0.051 0.000 1.146 233 D CA 0.029 54.008 54.000 -0.034 0.000 0.897 233 D CB 0.396 41.180 40.800 -0.026 0.000 1.197 233 D HN 0.279 nan 8.370 nan 0.000 0.432 234 G N 0.624 109.388 108.800 -0.059 0.000 3.574 234 G HA2 -0.020 3.941 3.960 0.002 0.000 0.262 234 G HA3 -0.020 3.941 3.960 0.002 0.000 0.262 234 G C 0.779 175.638 174.900 -0.067 0.000 1.231 234 G CA -0.520 44.528 45.100 -0.088 0.000 1.608 234 G HN 0.409 nan 8.290 nan 0.000 0.628 235 K N -0.605 119.767 120.400 -0.047 0.000 2.352 235 K HA 0.134 4.456 4.320 0.002 0.000 0.194 235 K C 0.714 177.303 176.600 -0.019 0.000 1.038 235 K CA 0.456 56.728 56.287 -0.025 0.000 1.023 235 K CB 0.564 33.054 32.500 -0.016 0.000 0.840 235 K HN 0.377 nan 8.250 nan 0.000 0.519 236 Q N 0.290 120.071 119.800 -0.032 0.000 2.423 236 Q HA 0.453 4.795 4.340 0.002 0.000 0.278 236 Q C -1.021 174.959 176.000 -0.033 0.000 1.097 236 Q CA -0.612 55.180 55.803 -0.019 0.000 0.809 236 Q CB 2.803 31.535 28.738 -0.010 0.000 1.391 236 Q HN 0.025 nan 8.270 nan 0.000 0.428 237 I N 2.577 123.150 120.570 0.006 0.000 2.321 237 I HA 0.262 4.433 4.170 0.002 0.000 0.291 237 I C -0.518 175.615 176.117 0.026 0.000 0.998 237 I CA -0.693 60.633 61.300 0.043 0.000 1.227 237 I CB 0.891 38.970 38.000 0.131 0.000 1.368 237 I HN 0.360 nan 8.210 nan 0.000 0.466 238 I N 7.824 128.407 120.570 0.023 0.000 2.297 238 I HA 0.354 4.525 4.170 0.002 0.000 0.291 238 I C 0.188 176.296 176.117 -0.015 0.000 1.033 238 I CA -0.190 61.107 61.300 -0.006 0.000 1.253 238 I CB 0.472 38.469 38.000 -0.004 0.000 1.396 238 I HN 0.403 nan 8.210 nan 0.000 0.476 239 I N 5.817 126.339 120.570 -0.080 0.000 2.412 239 I HA 0.325 4.496 4.170 0.002 0.000 0.296 239 I C 0.086 176.080 176.117 -0.205 0.000 0.987 239 I CA -0.278 60.951 61.300 -0.118 0.000 1.180 239 I CB 1.867 39.779 38.000 -0.148 0.000 1.340 239 I HN 0.459 nan 8.210 nan 0.000 0.455 240 T N 5.285 119.737 114.554 -0.170 0.000 2.815 240 T HA 0.703 5.054 4.350 0.002 0.000 0.289 240 T C -0.389 174.209 174.700 -0.169 0.000 1.000 240 T CA -0.570 61.407 62.100 -0.205 0.000 0.958 240 T CB 1.525 70.307 68.868 -0.143 0.000 0.944 240 T HN 0.690 nan 8.240 nan 0.000 0.442 241 A N 2.557 125.251 122.820 -0.210 0.000 2.413 241 A HA 0.839 5.160 4.320 0.002 0.000 0.307 241 A C -0.117 177.503 177.584 0.061 0.000 1.087 241 A CA -0.865 51.154 52.037 -0.028 0.000 0.750 241 A CB 1.342 20.365 19.000 0.038 0.000 1.296 241 A HN 0.611 nan 8.150 nan 0.000 0.423 242 T N 2.347 116.986 114.554 0.143 0.000 2.749 242 T HA 0.427 4.779 4.350 0.002 0.000 0.287 242 T C 0.076 174.893 174.700 0.195 0.000 0.970 242 T CA -0.124 62.049 62.100 0.121 0.000 0.980 242 T CB 0.506 69.441 68.868 0.111 0.000 0.924 242 T HN 0.621 nan 8.240 nan 0.000 0.456 243 M N 3.648 123.333 119.600 0.141 0.000 2.243 243 M HA 0.354 4.835 4.480 0.002 0.000 0.341 243 M C -0.083 176.270 176.300 0.089 0.000 1.130 243 M CA 0.360 55.714 55.300 0.089 0.000 1.162 243 M CB 0.093 32.676 32.600 -0.028 0.000 1.497 243 M HN 0.595 nan 8.290 nan 0.000 0.456 244 M N 4.212 123.854 119.600 0.070 0.000 3.404 244 M HA 0.386 4.868 4.480 0.002 0.000 0.398 244 M C 0.311 176.614 176.300 0.004 0.000 1.599 244 M CA -0.244 55.080 55.300 0.040 0.000 0.696 244 M CB 0.127 32.752 32.600 0.043 0.000 1.427 244 M HN 0.929 nan 8.290 nan 0.000 0.502 245 G N 1.064 109.854 108.800 -0.018 0.000 2.888 245 G HA2 -0.215 3.747 3.960 0.002 0.000 0.441 245 G HA3 -0.215 3.747 3.960 0.002 0.000 0.441 245 G C -0.427 174.439 174.900 -0.057 0.000 1.461 245 G CA -0.135 44.940 45.100 -0.043 0.000 0.897 245 G HN 0.428 nan 8.290 nan 0.000 0.547 246 T N -1.178 113.335 114.554 -0.068 0.000 2.929 246 T HA 0.708 5.059 4.350 0.002 0.000 0.284 246 T C 1.291 175.983 174.700 -0.013 0.000 1.014 246 T CA 0.659 62.724 62.100 -0.058 0.000 1.051 246 T CB 1.415 70.218 68.868 -0.108 0.000 1.028 246 T HN 2.080 nan 8.240 nan 0.000 0.485 247 A N 3.941 126.788 122.820 0.045 0.000 2.327 247 A HA 0.451 4.773 4.320 0.002 0.000 0.228 247 A C 0.475 178.042 177.584 -0.029 0.000 1.275 247 A CA -0.080 51.983 52.037 0.043 0.000 0.875 247 A CB -0.689 18.407 19.000 0.160 0.000 0.925 247 A HN 0.765 nan 8.150 nan 0.000 0.493 248 I N 0.394 120.943 120.570 -0.035 0.000 2.468 248 I HA 0.225 4.396 4.170 0.002 0.000 0.284 248 I C -0.569 175.536 176.117 -0.021 0.000 1.038 248 I CA -0.250 61.020 61.300 -0.051 0.000 1.083 248 I CB 1.780 39.741 38.000 -0.065 0.000 1.223 248 I HN 0.284 nan 8.210 nan 0.000 0.443 249 N N 7.770 126.461 118.700 -0.014 0.000 2.762 249 N HA 0.405 5.147 4.740 0.002 0.000 0.252 249 N C -2.609 172.905 175.510 0.007 0.000 1.269 249 N CA -1.145 51.906 53.050 0.002 0.000 0.799 249 N CB 1.301 39.786 38.487 -0.003 0.000 1.173 249 N HN 0.294 nan 8.380 nan 0.000 0.516 250 P HA 0.139 nan 4.420 nan 0.000 0.272 250 P C -0.363 176.947 177.300 0.016 0.000 1.240 250 P CA -0.159 62.952 63.100 0.019 0.000 0.791 250 P CB 1.169 32.889 31.700 0.034 0.000 0.978 251 K N 0.000 120.407 120.400 0.011 0.000 2.780 251 K HA 0.000 4.321 4.320 0.002 0.000 0.191 251 K CA 0.000 56.292 56.287 0.008 0.000 0.838 251 K CB 0.000 32.502 32.500 0.004 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543