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 2wa1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIcSSAPTLG EIWKRKLNQL DAKEFMAYRR RFVVXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSRGT AKLAWIDERG GVELKGTVVD LGCGRGSWSY YAASQPNVRE DATA SEQUENCE VKAYTLGTSG HEKPRLVETF GWNLITFKSK VDVTKMEPFQ ADTVLCDIGE DATA SEQUENCE SNPTAAVEAS RTLTVLNVIS RWLEYNQGCG FCVKVLNPYS cDVLEALMKM DATA SEQUENCE QARFGGGLIR VPLSRNSTHE MYFVSGIKNN IMGNVTAVSR QLLKRMEE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 I N 1.096 121.672 120.570 0.010 0.000 2.208 2 I HA -0.144 4.028 4.170 0.003 0.000 0.245 2 I C 1.761 177.888 176.117 0.016 0.000 1.097 2 I CA 1.284 62.591 61.300 0.011 0.000 1.363 2 I CB -0.108 37.894 38.000 0.003 0.000 1.051 2 I HN 0.276 nan 8.210 nan 0.000 0.413 3 c N 0.472 119.081 118.600 0.016 0.000 2.688 3 c HA 0.140 4.712 4.570 0.003 0.000 0.297 3 c C 2.618 176.723 174.090 0.025 0.000 1.308 3 c CA 0.109 56.452 56.329 0.022 0.000 1.726 3 c CB -1.667 40.854 42.510 0.017 0.000 1.982 3 c HN 0.542 nan 8.230 nan 0.000 0.604 4 S N 0.258 115.971 115.700 0.022 0.000 2.387 4 S HA -0.102 4.369 4.470 0.003 0.000 0.226 4 S C 1.718 176.332 174.600 0.024 0.000 1.026 4 S CA 1.697 59.909 58.200 0.021 0.000 0.972 4 S CB -0.174 63.037 63.200 0.018 0.000 0.814 4 S HN 0.547 nan 8.310 nan 0.000 0.477 5 S N 0.373 116.090 115.700 0.028 0.000 2.830 5 S HA 0.496 4.968 4.470 0.003 0.000 0.249 5 S C 1.927 176.547 174.600 0.033 0.000 1.084 5 S CA 0.454 58.670 58.200 0.028 0.000 0.852 5 S CB -0.536 62.680 63.200 0.027 0.000 0.802 5 S HN 0.577 nan 8.310 nan 0.000 0.481 6 A N 2.613 125.460 122.820 0.045 0.000 1.877 6 A HA 0.138 4.459 4.320 0.003 0.000 0.216 6 A C -0.347 177.283 177.584 0.077 0.000 1.186 6 A CA 1.637 53.711 52.037 0.061 0.000 0.620 6 A CB -1.846 17.200 19.000 0.076 0.000 0.822 6 A HN 0.532 nan 8.150 nan 0.000 0.443 7 P HA -0.099 nan 4.420 nan 0.000 0.215 7 P C 1.482 178.819 177.300 0.062 0.000 1.153 7 P CA 1.815 65.001 63.100 0.144 0.000 0.853 7 P CB -0.260 31.505 31.700 0.109 0.000 0.788 8 T N -0.079 114.494 114.554 0.032 0.000 2.652 8 T HA -0.132 4.220 4.350 0.003 0.000 0.267 8 T C 1.759 176.446 174.700 -0.021 0.000 1.039 8 T CA 1.253 63.359 62.100 0.011 0.000 1.153 8 T CB -1.031 67.847 68.868 0.016 0.000 0.863 8 T HN 0.053 nan 8.240 nan 0.000 0.428 9 L N 0.547 121.754 121.223 -0.027 0.000 2.046 9 L HA 0.007 4.349 4.340 0.003 0.000 0.208 9 L C 3.013 179.821 176.870 -0.103 0.000 1.077 9 L CA 1.345 56.169 54.840 -0.027 0.000 0.747 9 L CB -0.903 41.158 42.059 0.004 0.000 0.896 9 L HN 0.365 nan 8.230 nan 0.000 0.432 10 G N -0.594 107.990 108.800 -0.360 0.000 2.408 10 G HA2 -0.204 3.758 3.960 0.003 0.000 0.217 10 G HA3 -0.204 3.758 3.960 0.003 0.000 0.217 10 G C 1.449 175.936 174.900 -0.689 0.000 1.150 10 G CA 0.414 44.868 45.100 -1.076 0.000 0.776 10 G HN 0.389 nan 8.290 nan 0.000 0.542 11 E N -0.100 119.916 120.200 -0.307 0.000 2.152 11 E HA -0.001 4.351 4.350 0.003 0.000 0.192 11 E C 2.451 179.042 176.600 -0.015 0.000 0.983 11 E CA 0.271 56.648 56.400 -0.039 0.000 0.818 11 E CB -0.081 29.647 29.700 0.046 0.000 0.758 11 E HN 0.479 nan 8.360 nan 0.000 0.467 12 I N 0.157 120.719 120.570 -0.013 0.000 2.179 12 I HA -0.257 3.914 4.170 0.003 0.000 0.242 12 I C 2.350 178.480 176.117 0.021 0.000 1.088 12 I CA 1.230 62.533 61.300 0.004 0.000 1.357 12 I CB -0.327 37.684 38.000 0.019 0.000 1.051 12 I HN 0.298 nan 8.210 nan 0.000 0.409 13 W N 2.513 123.755 121.300 -0.097 0.000 2.318 13 W HA -0.332 4.330 4.660 0.003 0.000 0.313 13 W C 2.545 179.058 176.519 -0.011 0.000 1.221 13 W CA 2.110 59.427 57.345 -0.046 0.000 1.266 13 W CB -0.153 29.308 29.460 0.001 0.000 1.150 13 W HN -0.114 nan 8.180 nan 0.000 0.496 14 K N 0.542 120.833 120.400 -0.182 0.000 2.026 14 K HA -0.135 4.187 4.320 0.003 0.000 0.208 14 K C 2.241 178.662 176.600 -0.299 0.000 1.048 14 K CA 1.870 57.924 56.287 -0.388 0.000 0.929 14 K CB -0.444 32.080 32.500 0.041 0.000 0.713 14 K HN 0.109 nan 8.250 nan 0.000 0.439 15 R N 0.210 120.613 120.500 -0.162 0.000 2.092 15 R HA -0.055 4.287 4.340 0.003 0.000 0.231 15 R C 2.232 178.434 176.300 -0.164 0.000 1.119 15 R CA 1.595 57.620 56.100 -0.124 0.000 0.970 15 R CB -0.150 30.109 30.300 -0.068 0.000 0.864 15 R HN 0.171 nan 8.270 nan 0.000 0.440 16 K N 0.484 120.762 120.400 -0.203 0.000 2.057 16 K HA -0.121 4.201 4.320 0.003 0.000 0.206 16 K C 2.083 178.509 176.600 -0.290 0.000 1.050 16 K CA 0.830 56.987 56.287 -0.218 0.000 0.935 16 K CB -0.215 32.165 32.500 -0.199 0.000 0.715 16 K HN 0.022 nan 8.250 nan 0.000 0.439 17 L N 2.097 123.055 121.223 -0.441 0.000 2.012 17 L HA -0.189 4.153 4.340 0.003 0.000 0.210 17 L C 1.460 178.232 176.870 -0.164 0.000 1.073 17 L CA 1.801 56.415 54.840 -0.375 0.000 0.748 17 L CB -0.482 41.193 42.059 -0.639 0.000 0.891 17 L HN 0.128 nan 8.230 nan 0.000 0.431 18 N N -0.424 118.163 118.700 -0.188 0.000 2.453 18 N HA -0.145 4.597 4.740 0.003 0.000 0.183 18 N C 1.591 177.039 175.510 -0.103 0.000 1.041 18 N CA 0.852 53.826 53.050 -0.128 0.000 0.900 18 N CB -0.119 38.298 38.487 -0.117 0.000 0.961 18 N HN 0.615 nan 8.380 nan 0.000 0.443 19 Q N -0.256 119.481 119.800 -0.106 0.000 2.425 19 Q HA 0.183 4.525 4.340 0.003 0.000 0.204 19 Q C -0.026 175.935 176.000 -0.065 0.000 0.933 19 Q CA 0.008 55.761 55.803 -0.083 0.000 0.939 19 Q CB 0.430 29.117 28.738 -0.085 0.000 1.044 19 Q HN 0.304 nan 8.270 nan 0.000 0.513 20 L N 2.563 123.755 121.223 -0.052 0.000 2.380 20 L HA 0.079 4.421 4.340 0.003 0.000 0.273 20 L C 0.363 177.241 176.870 0.013 0.000 1.138 20 L CA -0.714 54.123 54.840 -0.003 0.000 0.832 20 L CB 0.249 42.344 42.059 0.060 0.000 1.124 20 L HN 0.167 nan 8.230 nan 0.000 0.454 21 D N 2.266 122.676 120.400 0.016 0.000 2.433 21 D HA 0.213 4.855 4.640 0.003 0.000 0.255 21 D C 0.949 177.279 176.300 0.049 0.000 1.226 21 D CA -0.061 53.943 54.000 0.007 0.000 1.015 21 D CB 0.871 41.670 40.800 -0.002 0.000 1.091 21 D HN 0.478 nan 8.370 nan 0.000 0.527 22 A N 0.246 123.081 122.820 0.025 0.000 1.883 22 A HA -0.239 4.083 4.320 0.003 0.000 0.217 22 A C 2.035 179.688 177.584 0.116 0.000 1.186 22 A CA 1.929 53.997 52.037 0.053 0.000 0.624 22 A CB -0.755 18.254 19.000 0.015 0.000 0.822 22 A HN 0.627 nan 8.150 nan 0.000 0.444 23 K N -0.549 119.895 120.400 0.075 0.000 2.057 23 K HA -0.119 4.203 4.320 0.003 0.000 0.206 23 K C 2.015 178.666 176.600 0.084 0.000 1.050 23 K CA 1.472 57.800 56.287 0.069 0.000 0.935 23 K CB -0.194 32.329 32.500 0.038 0.000 0.715 23 K HN 0.624 nan 8.250 nan 0.000 0.439 24 E N 0.203 120.453 120.200 0.083 0.000 2.085 24 E HA -0.220 4.132 4.350 0.003 0.000 0.194 24 E C 1.817 178.508 176.600 0.151 0.000 0.994 24 E CA 1.264 57.714 56.400 0.084 0.000 0.801 24 E CB -0.186 29.544 29.700 0.049 0.000 0.743 24 E HN 0.240 nan 8.360 nan 0.000 0.453 25 F N 0.995 120.967 119.950 0.038 0.000 2.146 25 F HA -0.207 4.322 4.527 0.003 0.000 0.298 25 F C 2.145 177.995 175.800 0.083 0.000 1.096 25 F CA 1.181 59.228 58.000 0.079 0.000 1.275 25 F CB 0.050 39.073 39.000 0.037 0.000 1.008 25 F HN -0.056 nan 8.300 nan 0.000 0.480 26 M N 0.527 120.226 119.600 0.165 0.000 2.117 26 M HA -0.110 4.372 4.480 0.003 0.000 0.262 26 M C 2.558 178.830 176.300 -0.047 0.000 1.065 26 M CA 1.638 56.962 55.300 0.040 0.000 1.114 26 M CB -2.073 30.584 32.600 0.094 0.000 1.361 26 M HN 0.315 nan 8.290 nan 0.000 0.408 27 A N -0.786 122.030 122.820 -0.007 0.000 1.877 27 A HA -0.218 4.104 4.320 0.003 0.000 0.216 27 A C 2.176 179.718 177.584 -0.069 0.000 1.186 27 A CA 1.556 53.572 52.037 -0.034 0.000 0.620 27 A CB -1.179 17.818 19.000 -0.004 0.000 0.822 27 A HN 0.504 nan 8.150 nan 0.000 0.443 28 Y N 1.657 121.858 120.300 -0.165 0.000 2.145 28 Y HA -0.252 4.300 4.550 0.003 0.000 0.286 28 Y C 2.547 178.307 175.900 -0.235 0.000 1.145 28 Y CA 2.180 60.164 58.100 -0.193 0.000 1.148 28 Y CB -0.437 37.930 38.460 -0.154 0.000 0.981 28 Y HN 0.452 nan 8.280 nan 0.000 0.507 29 R N 1.208 121.396 120.500 -0.520 0.000 2.193 29 R HA -0.154 4.188 4.340 0.003 0.000 0.229 29 R C 1.910 177.939 176.300 -0.453 0.000 1.110 29 R CA 1.818 57.539 56.100 -0.633 0.000 0.988 29 R CB -0.683 29.236 30.300 -0.635 0.000 0.871 29 R HN 0.530 nan 8.270 nan 0.000 0.458 30 R N 0.516 120.810 120.500 -0.344 0.000 2.334 30 R HA 0.171 4.513 4.340 0.003 0.000 0.212 30 R C 0.442 176.582 176.300 -0.267 0.000 0.897 30 R CA -0.469 55.486 56.100 -0.243 0.000 1.056 30 R CB -0.013 30.193 30.300 -0.158 0.000 1.046 30 R HN -0.018 nan 8.270 nan 0.000 0.513 31 R N 1.515 121.778 120.500 -0.394 0.000 2.446 31 R HA -0.054 4.288 4.340 0.003 0.000 0.314 31 R C -0.636 175.347 176.300 -0.528 0.000 1.003 31 R CA 0.257 56.007 56.100 -0.584 0.000 1.018 31 R CB -0.048 29.807 30.300 -0.742 0.000 0.945 31 R HN 0.290 nan 8.270 nan 0.000 0.419 32 F N 0.530 120.437 119.950 -0.072 0.000 3.006 32 F HA -0.240 4.289 4.527 0.003 0.000 0.289 32 F C -0.140 175.608 175.800 -0.087 0.000 0.772 32 F CA 0.022 57.984 58.000 -0.064 0.000 1.162 32 F CB -2.289 36.682 39.000 -0.048 0.000 1.382 32 F HN 0.219 nan 8.300 nan 0.000 0.406 33 V N 1.065 120.979 119.914 -0.001 0.000 2.546 33 V HA 0.401 4.523 4.120 0.003 0.000 0.284 33 V C 1.002 177.075 176.094 -0.036 0.000 1.050 33 V CA -0.874 61.393 62.300 -0.056 0.000 0.981 33 V CB 1.563 33.314 31.823 -0.120 0.000 0.990 33 V HN 0.071 nan 8.190 nan 0.000 0.474 58 R N 1.283 121.824 120.500 0.068 0.000 2.091 58 R HA -0.040 4.302 4.340 0.003 0.000 0.238 58 R C 2.359 178.724 176.300 0.108 0.000 1.136 58 R CA 1.998 58.138 56.100 0.066 0.000 0.959 58 R CB -0.932 29.400 30.300 0.054 0.000 0.856 58 R HN 0.833 nan 8.270 nan 0.000 0.437 59 G N 0.096 108.989 108.800 0.154 0.000 2.421 59 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 59 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 59 G C 1.363 176.487 174.900 0.373 0.000 1.171 59 G CA 1.257 46.530 45.100 0.289 0.000 0.775 59 G HN 0.244 nan 8.290 nan 0.000 0.543 60 T N 1.842 116.537 114.554 0.236 0.000 2.684 60 T HA -0.056 4.296 4.350 0.003 0.000 0.267 60 T C 2.815 177.469 174.700 -0.076 0.000 1.036 60 T CA 1.731 63.888 62.100 0.096 0.000 1.148 60 T CB -0.485 68.470 68.868 0.145 0.000 0.863 60 T HN 0.378 nan 8.240 nan 0.000 0.436 61 A N 1.562 124.386 122.820 0.007 0.000 1.940 61 A HA -0.164 4.158 4.320 0.003 0.000 0.219 61 A C 2.263 179.825 177.584 -0.036 0.000 1.176 61 A CA 1.809 53.840 52.037 -0.010 0.000 0.631 61 A CB -0.467 18.549 19.000 0.026 0.000 0.814 61 A HN 0.485 nan 8.150 nan 0.000 0.446 62 K N -1.026 119.358 120.400 -0.025 0.000 2.025 62 K HA -0.063 4.259 4.320 0.003 0.000 0.207 62 K C 1.907 178.372 176.600 -0.224 0.000 1.049 62 K CA 1.292 57.536 56.287 -0.071 0.000 0.933 62 K CB -0.334 32.158 32.500 -0.014 0.000 0.714 62 K HN 0.364 nan 8.250 nan 0.000 0.438 63 L N 1.117 122.069 121.223 -0.451 0.000 2.046 63 L HA -0.117 4.225 4.340 0.003 0.000 0.208 63 L C 2.148 178.573 176.870 -0.741 0.000 1.077 63 L CA 1.780 56.086 54.840 -0.890 0.000 0.747 63 L CB -0.748 40.397 42.059 -1.523 0.000 0.896 63 L HN 0.158 nan 8.230 nan 0.000 0.432 64 A N -1.248 121.107 122.820 -0.774 0.000 1.908 64 A HA -0.309 4.013 4.320 0.003 0.000 0.218 64 A C 2.193 179.670 177.584 -0.180 0.000 1.181 64 A CA 1.902 53.614 52.037 -0.541 0.000 0.627 64 A CB -1.548 17.271 19.000 -0.301 0.000 0.818 64 A HN 0.733 nan 8.150 nan 0.000 0.445 65 W N 0.489 121.634 121.300 -0.258 0.000 2.355 65 W HA -0.172 4.490 4.660 0.003 0.000 0.309 65 W C 1.838 178.251 176.519 -0.175 0.000 1.206 65 W CA 2.017 59.261 57.345 -0.169 0.000 1.284 65 W CB -0.177 29.201 29.460 -0.136 0.000 1.145 65 W HN 0.316 nan 8.180 nan 0.000 0.502 66 I N 0.243 120.860 120.570 0.079 0.000 2.179 66 I HA -0.311 3.861 4.170 0.003 0.000 0.242 66 I C 2.284 178.268 176.117 -0.221 0.000 1.088 66 I CA 1.885 63.151 61.300 -0.057 0.000 1.357 66 I CB -0.815 37.118 38.000 -0.112 0.000 1.051 66 I HN -0.035 nan 8.210 nan 0.000 0.409 67 D N 1.301 121.567 120.400 -0.224 0.000 2.103 67 D HA -0.245 4.396 4.640 0.003 0.000 0.190 67 D C 2.025 178.221 176.300 -0.174 0.000 0.997 67 D CA 1.746 55.650 54.000 -0.159 0.000 0.833 67 D CB -0.085 40.682 40.800 -0.055 0.000 0.961 67 D HN 0.351 nan 8.370 nan 0.000 0.447 68 E N -0.868 119.207 120.200 -0.208 0.000 2.265 68 E HA -0.135 4.217 4.350 0.003 0.000 0.196 68 E C 1.774 178.182 176.600 -0.320 0.000 0.996 68 E CA 0.562 56.823 56.400 -0.232 0.000 0.832 68 E CB 0.071 29.632 29.700 -0.232 0.000 0.756 68 E HN 0.196 nan 8.360 nan 0.000 0.491 69 R N -0.396 119.831 120.500 -0.455 0.000 2.317 69 R HA 0.113 4.455 4.340 0.003 0.000 0.208 69 R C 1.110 177.245 176.300 -0.274 0.000 0.914 69 R CA 0.649 56.475 56.100 -0.457 0.000 1.060 69 R CB 0.291 30.134 30.300 -0.761 0.000 1.015 69 R HN 0.270 nan 8.270 nan 0.000 0.498 70 G N 0.111 108.779 108.800 -0.220 0.000 2.137 70 G HA2 -0.247 3.715 3.960 0.003 0.000 0.237 70 G HA3 -0.247 3.715 3.960 0.003 0.000 0.237 70 G C 0.887 175.697 174.900 -0.151 0.000 1.002 70 G CA 0.261 45.266 45.100 -0.159 0.000 0.702 70 G HN 0.474 nan 8.290 nan 0.000 0.515 71 G N -1.408 107.295 108.800 -0.162 0.000 2.464 71 G HA2 0.389 4.351 3.960 0.003 0.000 0.217 71 G HA3 0.389 4.351 3.960 0.003 0.000 0.217 71 G C 0.599 175.391 174.900 -0.180 0.000 1.138 71 G CA 1.334 46.352 45.100 -0.137 0.000 0.793 71 G HN 1.506 nan 8.290 nan 0.000 0.539 72 V N -0.105 119.702 119.914 -0.179 0.000 2.711 72 V HA 0.393 4.515 4.120 0.003 0.000 0.304 72 V C -1.374 174.634 176.094 -0.144 0.000 1.097 72 V CA -1.050 61.134 62.300 -0.193 0.000 0.906 72 V CB 2.026 33.736 31.823 -0.190 0.000 1.015 72 V HN 0.280 nan 8.190 nan 0.000 0.427 73 E N 6.334 126.452 120.200 -0.136 0.000 2.104 73 E HA 0.289 4.641 4.350 0.003 0.000 0.278 73 E C -0.866 175.692 176.600 -0.071 0.000 1.127 73 E CA -0.391 55.953 56.400 -0.093 0.000 0.897 73 E CB 0.565 30.214 29.700 -0.084 0.000 1.043 73 E HN 0.688 nan 8.360 nan 0.000 0.410 74 L N 6.818 128.008 121.223 -0.055 0.000 2.325 74 L HA 0.286 4.628 4.340 0.003 0.000 0.284 74 L C 0.095 176.945 176.870 -0.033 0.000 1.089 74 L CA 0.103 54.922 54.840 -0.036 0.000 0.836 74 L CB -0.033 42.015 42.059 -0.018 0.000 1.184 74 L HN 0.543 nan 8.230 nan 0.000 0.444 75 K N 1.930 122.318 120.400 -0.021 0.000 2.607 75 K HA 0.755 5.077 4.320 0.003 0.000 0.287 75 K C 0.146 176.746 176.600 0.000 0.000 0.996 75 K CA -0.340 55.937 56.287 -0.017 0.000 0.876 75 K CB 1.476 33.965 32.500 -0.019 0.000 1.496 75 K HN 0.467 nan 8.250 nan 0.000 0.415 76 G N 0.866 109.666 108.800 -0.000 0.000 2.596 76 G HA2 -0.285 3.677 3.960 0.003 0.000 0.295 76 G HA3 -0.285 3.677 3.960 0.003 0.000 0.295 76 G C -0.569 174.344 174.900 0.022 0.000 1.240 76 G CA 0.267 45.375 45.100 0.014 0.000 0.985 76 G HN 0.798 nan 8.290 nan 0.000 0.555 77 T N 1.101 115.686 114.554 0.052 0.000 2.749 77 T HA 0.494 4.846 4.350 0.003 0.000 0.295 77 T C 0.230 174.983 174.700 0.088 0.000 0.936 77 T CA -0.076 62.069 62.100 0.076 0.000 1.060 77 T CB 1.417 70.360 68.868 0.125 0.000 0.904 77 T HN 0.769 nan 8.240 nan 0.000 0.500 78 V N 5.016 124.968 119.914 0.063 0.000 2.398 78 V HA 0.348 4.470 4.120 0.003 0.000 0.286 78 V C 0.112 176.248 176.094 0.070 0.000 1.026 78 V CA -0.730 61.602 62.300 0.053 0.000 0.868 78 V CB 1.651 33.489 31.823 0.025 0.000 0.982 78 V HN 0.651 nan 8.190 nan 0.000 0.443 79 V N 3.795 123.736 119.914 0.046 0.000 2.394 79 V HA 0.377 4.499 4.120 0.003 0.000 0.282 79 V C -0.281 175.792 176.094 -0.034 0.000 1.031 79 V CA -0.431 61.872 62.300 0.005 0.000 0.881 79 V CB 1.791 33.472 31.823 -0.236 0.000 0.982 79 V HN 0.886 nan 8.190 nan 0.000 0.451 80 D N 5.024 125.446 120.400 0.036 0.000 2.473 80 D HA 0.367 5.009 4.640 0.003 0.000 0.226 80 D C -0.451 175.884 176.300 0.059 0.000 1.089 80 D CA -0.231 53.811 54.000 0.071 0.000 0.883 80 D CB 0.762 41.629 40.800 0.111 0.000 1.029 80 D HN 0.387 nan 8.370 nan 0.000 0.517 81 L N 2.863 124.053 121.223 -0.054 0.000 2.281 81 L HA 0.468 4.810 4.340 0.003 0.000 0.285 81 L C 1.416 178.264 176.870 -0.037 0.000 1.074 81 L CA -0.546 54.247 54.840 -0.080 0.000 0.817 81 L CB 1.296 43.194 42.059 -0.268 0.000 1.168 81 L HN 0.663 nan 8.230 nan 0.000 0.434 82 G N 2.095 110.903 108.800 0.013 0.000 2.326 82 G HA2 -0.272 3.690 3.960 0.003 0.000 0.286 82 G HA3 -0.272 3.690 3.960 0.003 0.000 0.286 82 G C 0.842 175.737 174.900 -0.009 0.000 1.096 82 G CA 0.124 45.221 45.100 -0.005 0.000 1.003 82 G HN 1.000 nan 8.290 nan 0.000 0.503 83 C N -1.072 118.262 119.300 0.057 0.000 2.419 83 C HA 0.437 4.899 4.460 0.003 0.000 0.283 83 C C 2.736 177.761 174.990 0.058 0.000 1.373 83 C CA 0.878 59.948 59.018 0.086 0.000 1.781 83 C CB -1.257 26.607 27.740 0.208 0.000 1.886 83 C HN 2.529 nan 8.230 nan 0.000 0.520 84 G N 2.359 111.181 108.800 0.036 0.000 2.591 84 G HA2 -0.395 3.567 3.960 0.003 0.000 0.298 84 G HA3 -0.395 3.567 3.960 0.003 0.000 0.298 84 G C 0.916 175.821 174.900 0.008 0.000 1.195 84 G CA 1.106 46.217 45.100 0.018 0.000 0.989 84 G HN 0.916 nan 8.290 nan 0.000 0.551 85 R N 1.697 122.207 120.500 0.018 0.000 2.280 85 R HA 0.370 4.712 4.340 0.003 0.000 0.207 85 R C 1.818 178.167 176.300 0.081 0.000 1.043 85 R CA 1.407 57.515 56.100 0.014 0.000 1.006 85 R CB -0.271 30.051 30.300 0.036 0.000 0.885 85 R HN 2.438 nan 8.270 nan 0.000 0.467 86 G N 0.035 108.938 108.800 0.172 0.000 2.144 86 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 86 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 86 G C 0.732 175.914 174.900 0.470 0.000 0.988 86 G CA 0.236 45.552 45.100 0.361 0.000 0.659 86 G HN 0.278 nan 8.290 nan 0.000 0.522 87 S N -0.736 115.199 115.700 0.392 0.000 2.365 87 S HA -0.153 4.319 4.470 0.003 0.000 0.225 87 S C 1.890 176.817 174.600 0.544 0.000 1.039 87 S CA 2.122 60.589 58.200 0.446 0.000 1.033 87 S CB -0.247 63.164 63.200 0.353 0.000 0.887 87 S HN 0.601 nan 8.310 nan 0.000 0.447 88 W N 1.771 123.182 121.300 0.187 0.000 2.402 88 W HA 0.102 4.764 4.660 0.004 0.000 0.286 88 W C 2.834 179.453 176.519 0.166 0.000 1.221 88 W CA 0.177 57.616 57.345 0.158 0.000 1.257 88 W CB -1.229 28.289 29.460 0.097 0.000 1.120 88 W HN 0.209 nan 8.180 nan 0.000 0.551 89 S N -0.928 114.967 115.700 0.325 0.000 2.355 89 S HA -0.193 4.279 4.470 0.003 0.000 0.222 89 S C 1.617 176.222 174.600 0.008 0.000 1.031 89 S CA 1.260 59.503 58.200 0.071 0.000 0.993 89 S CB -0.691 62.448 63.200 -0.102 0.000 0.859 89 S HN 0.183 nan 8.310 nan 0.000 0.453 90 Y N 0.146 120.588 120.300 0.237 0.000 2.181 90 Y HA -0.142 4.410 4.550 0.003 0.000 0.288 90 Y C 2.241 178.231 175.900 0.150 0.000 1.146 90 Y CA 1.089 59.304 58.100 0.190 0.000 1.164 90 Y CB -0.818 37.771 38.460 0.216 0.000 0.982 90 Y HN 0.347 nan 8.280 nan 0.000 0.515 91 Y N 0.049 120.491 120.300 0.235 0.000 2.114 91 Y HA -0.239 4.312 4.550 0.003 0.000 0.284 91 Y C 2.480 178.408 175.900 0.046 0.000 1.143 91 Y CA 1.555 59.722 58.100 0.113 0.000 1.135 91 Y CB -0.682 37.803 38.460 0.043 0.000 0.980 91 Y HN 0.034 nan 8.280 nan 0.000 0.499 92 A N 0.546 123.445 122.820 0.131 0.000 1.940 92 A HA -0.161 4.161 4.320 0.003 0.000 0.219 92 A C 2.299 179.837 177.584 -0.076 0.000 1.176 92 A CA 1.871 53.915 52.037 0.010 0.000 0.631 92 A CB -1.498 17.538 19.000 0.060 0.000 0.814 92 A HN 0.625 nan 8.150 nan 0.000 0.446 93 A N -1.110 121.685 122.820 -0.041 0.000 2.168 93 A HA 0.125 4.447 4.320 0.003 0.000 0.215 93 A C 1.993 179.558 177.584 -0.030 0.000 1.152 93 A CA 1.488 53.500 52.037 -0.041 0.000 0.716 93 A CB -0.359 18.623 19.000 -0.029 0.000 0.794 93 A HN 0.384 nan 8.150 nan 0.000 0.465 94 S N -0.155 115.495 115.700 -0.082 0.000 2.540 94 S HA 0.125 4.597 4.470 0.003 0.000 0.218 94 S C 0.274 174.776 174.600 -0.163 0.000 0.977 94 S CA -0.178 57.970 58.200 -0.087 0.000 0.918 94 S CB 0.086 63.226 63.200 -0.101 0.000 0.806 94 S HN 0.520 nan 8.310 nan 0.000 0.496 95 Q N 1.761 121.441 119.800 -0.201 0.000 2.230 95 Q HA 0.296 4.638 4.340 0.003 0.000 0.253 95 Q C -1.785 174.151 176.000 -0.107 0.000 0.919 95 Q CA -2.452 53.237 55.803 -0.190 0.000 0.908 95 Q CB 0.701 29.309 28.738 -0.216 0.000 1.245 95 Q HN 0.063 nan 8.270 nan 0.000 0.437 96 P HA -0.108 nan 4.420 nan 0.000 0.220 96 P C -0.159 177.108 177.300 -0.055 0.000 1.148 96 P CA 1.202 64.264 63.100 -0.063 0.000 0.803 96 P CB 0.457 32.124 31.700 -0.056 0.000 0.782 97 N N -0.976 117.692 118.700 -0.054 0.000 2.230 97 N HA 0.110 4.852 4.740 0.003 0.000 0.202 97 N C -0.306 175.180 175.510 -0.039 0.000 1.119 97 N CA -0.246 52.778 53.050 -0.043 0.000 0.851 97 N CB 0.470 38.934 38.487 -0.039 0.000 0.990 97 N HN -0.067 nan 8.380 nan 0.000 0.497 98 V N 1.263 121.148 119.914 -0.047 0.000 2.498 98 V HA 0.206 4.328 4.120 0.003 0.000 0.279 98 V C 1.006 177.074 176.094 -0.044 0.000 1.048 98 V CA -0.182 62.093 62.300 -0.042 0.000 0.967 98 V CB 1.538 33.330 31.823 -0.052 0.000 0.988 98 V HN 0.237 nan 8.190 nan 0.000 0.473 99 R N 2.442 122.921 120.500 -0.035 0.000 2.225 99 R HA 0.342 4.684 4.340 0.003 0.000 0.194 99 R C 0.422 176.690 176.300 -0.052 0.000 0.957 99 R CA 0.153 56.229 56.100 -0.041 0.000 1.042 99 R CB 0.854 31.138 30.300 -0.027 0.000 1.004 99 R HN 0.778 nan 8.270 nan 0.000 0.509 100 E N 0.140 120.314 120.200 -0.045 0.000 2.380 100 E HA 0.253 4.605 4.350 0.003 0.000 0.281 100 E C -1.830 174.738 176.600 -0.053 0.000 0.999 100 E CA -0.531 55.833 56.400 -0.059 0.000 0.800 100 E CB 2.410 32.085 29.700 -0.041 0.000 1.228 100 E HN -0.187 nan 8.360 nan 0.000 0.436 101 V N 3.479 123.332 119.914 -0.101 0.000 2.443 101 V HA 0.415 4.537 4.120 0.003 0.000 0.293 101 V C -0.846 175.146 176.094 -0.170 0.000 1.021 101 V CA -0.775 61.454 62.300 -0.119 0.000 0.848 101 V CB 1.600 33.319 31.823 -0.173 0.000 0.998 101 V HN 0.524 nan 8.190 nan 0.000 0.424 102 K N 3.837 124.193 120.400 -0.073 0.000 2.367 102 K HA 0.804 5.125 4.320 0.003 0.000 0.263 102 K C -0.386 176.100 176.600 -0.191 0.000 1.000 102 K CA -0.208 56.015 56.287 -0.107 0.000 0.891 102 K CB 2.085 34.722 32.500 0.229 0.000 1.117 102 K HN 0.779 nan 8.250 nan 0.000 0.443 103 A N 3.532 126.053 122.820 -0.498 0.000 2.331 103 A HA 0.677 4.999 4.320 0.003 0.000 0.320 103 A C -1.463 175.874 177.584 -0.413 0.000 1.138 103 A CA -0.602 51.254 52.037 -0.301 0.000 0.790 103 A CB 0.427 19.255 19.000 -0.287 0.000 1.206 103 A HN 0.653 nan 8.150 nan 0.000 0.470 104 Y N 0.235 120.586 120.300 0.085 0.000 2.442 104 Y HA 0.748 5.300 4.550 0.003 0.000 0.344 104 Y C 0.491 176.429 175.900 0.064 0.000 0.976 104 Y CA -0.396 57.758 58.100 0.089 0.000 1.040 104 Y CB 2.877 41.379 38.460 0.070 0.000 1.228 104 Y HN 0.707 nan 8.280 nan 0.000 0.451 105 T N 1.849 116.522 114.554 0.198 0.000 2.802 105 T HA 0.249 4.601 4.350 0.003 0.000 0.311 105 T C -0.142 174.592 174.700 0.056 0.000 1.405 105 T CA -0.464 61.697 62.100 0.100 0.000 1.016 105 T CB 1.325 70.239 68.868 0.076 0.000 1.352 105 T HN 0.536 nan 8.240 nan 0.000 0.498 106 L N 3.340 124.553 121.223 -0.018 0.000 1.988 106 L HA 0.311 4.652 4.340 0.003 0.000 0.207 106 L C 2.291 179.144 176.870 -0.027 0.000 1.071 106 L CA 3.037 57.828 54.840 -0.082 0.000 0.744 106 L CB -1.162 40.719 42.059 -0.297 0.000 0.893 106 L HN 1.183 nan 8.230 nan 0.000 0.433 107 G N -1.463 107.345 108.800 0.013 0.000 2.205 107 G HA2 -0.381 3.581 3.960 0.003 0.000 0.269 107 G HA3 -0.381 3.581 3.960 0.003 0.000 0.269 107 G C 0.681 175.623 174.900 0.071 0.000 0.977 107 G CA 1.133 46.265 45.100 0.054 0.000 0.652 107 G HN 0.754 nan 8.290 nan 0.000 0.539 108 T N -1.969 112.637 114.554 0.087 0.000 2.801 108 T HA 0.571 4.923 4.350 0.003 0.000 0.324 108 T C 0.990 175.779 174.700 0.148 0.000 1.088 108 T CA 0.531 62.691 62.100 0.100 0.000 0.975 108 T CB 0.862 69.778 68.868 0.080 0.000 1.316 108 T HN 1.061 nan 8.240 nan 0.000 0.533 109 S N -0.249 115.516 115.700 0.110 0.000 2.596 109 S HA 0.381 4.852 4.470 0.003 0.000 0.298 109 S C 1.554 176.188 174.600 0.057 0.000 1.255 109 S CA 0.774 59.016 58.200 0.070 0.000 1.083 109 S CB -1.281 61.946 63.200 0.044 0.000 0.837 109 S HN 1.867 nan 8.310 nan 0.000 0.499 110 G N 4.118 112.893 108.800 -0.042 0.000 2.213 110 G HA2 -0.183 3.778 3.960 0.003 0.000 0.236 110 G HA3 -0.183 3.778 3.960 0.003 0.000 0.236 110 G C -0.132 174.538 174.900 -0.383 0.000 0.991 110 G CA 0.320 45.282 45.100 -0.230 0.000 0.629 110 G HN 0.831 nan 8.290 nan 0.000 0.517 111 H N 0.422 119.491 119.070 -0.001 0.000 2.710 111 H HA 0.654 5.212 4.556 0.003 0.000 0.361 111 H C -0.301 175.023 175.328 -0.007 0.000 1.175 111 H CA -0.868 55.178 56.048 -0.003 0.000 1.206 111 H CB 0.927 30.690 29.762 0.001 0.000 1.750 111 H HN 0.052 nan 8.280 nan 0.000 0.553 112 E N 2.071 122.341 120.200 0.116 0.000 2.366 112 E HA 0.053 4.405 4.350 0.003 0.000 0.266 112 E C -0.344 176.278 176.600 0.036 0.000 1.015 112 E CA -0.100 56.330 56.400 0.050 0.000 0.906 112 E CB 0.544 30.263 29.700 0.031 0.000 0.979 112 E HN 0.528 nan 8.360 nan 0.000 0.443 113 K N 2.496 122.896 120.400 0.001 0.000 2.156 113 K HA 0.565 4.887 4.320 0.003 0.000 0.254 113 K C -2.638 173.894 176.600 -0.114 0.000 0.950 113 K CA -2.245 54.020 56.287 -0.037 0.000 0.849 113 K CB 0.731 33.215 32.500 -0.027 0.000 1.100 113 K HN -0.009 nan 8.250 nan 0.000 0.434 114 P HA -0.051 nan 4.420 nan 0.000 0.262 114 P C -0.886 176.198 177.300 -0.360 0.000 1.182 114 P CA 0.161 62.937 63.100 -0.541 0.000 0.761 114 P CB 0.408 31.442 31.700 -1.110 0.000 0.795 115 R N 3.789 124.155 120.500 -0.223 0.000 2.265 115 R HA 0.373 4.714 4.340 0.003 0.000 0.319 115 R C -0.463 175.850 176.300 0.022 0.000 1.006 115 R CA -0.696 55.360 56.100 -0.073 0.000 0.880 115 R CB 0.345 30.636 30.300 -0.016 0.000 1.077 115 R HN 0.482 nan 8.270 nan 0.000 0.454 116 L N 6.057 127.294 121.223 0.024 0.000 2.281 116 L HA 0.321 4.663 4.340 0.003 0.000 0.285 116 L C -0.163 176.734 176.870 0.044 0.000 1.074 116 L CA -0.661 54.256 54.840 0.128 0.000 0.817 116 L CB 1.169 43.283 42.059 0.093 0.000 1.168 116 L HN 0.429 nan 8.230 nan 0.000 0.434 117 V N 0.487 120.413 119.914 0.019 0.000 2.914 117 V HA 0.498 4.620 4.120 0.003 0.000 0.314 117 V C -0.264 175.795 176.094 -0.058 0.000 1.084 117 V CA -0.945 61.270 62.300 -0.141 0.000 0.963 117 V CB 2.027 33.632 31.823 -0.362 0.000 1.025 117 V HN 0.729 nan 8.190 nan 0.000 0.432 118 E N 1.618 121.754 120.200 -0.107 0.000 2.070 118 E HA 0.394 4.746 4.350 0.003 0.000 0.282 118 E C -0.212 176.311 176.600 -0.127 0.000 1.104 118 E CA -0.001 56.322 56.400 -0.129 0.000 0.876 118 E CB 0.997 30.588 29.700 -0.181 0.000 1.055 118 E HN 0.876 nan 8.360 nan 0.000 0.401 119 T N 1.798 116.353 114.554 0.001 0.000 2.903 119 T HA 0.375 4.727 4.350 0.003 0.000 0.299 119 T C 0.157 174.996 174.700 0.232 0.000 1.093 119 T CA -0.701 61.422 62.100 0.037 0.000 1.002 119 T CB 0.536 69.509 68.868 0.174 0.000 1.127 119 T HN 0.192 nan 8.240 nan 0.000 0.488 120 F N 2.419 122.505 119.950 0.227 0.000 2.269 120 F HA 0.182 4.711 4.527 0.003 0.000 0.301 120 F C 2.533 178.462 175.800 0.216 0.000 1.082 120 F CA 1.397 59.548 58.000 0.252 0.000 1.360 120 F CB -0.653 38.424 39.000 0.128 0.000 1.041 120 F HN 0.752 nan 8.300 nan 0.000 0.512 121 G N -0.235 108.779 108.800 0.357 0.000 2.848 121 G HA2 -0.165 3.797 3.960 0.003 0.000 0.208 121 G HA3 -0.165 3.797 3.960 0.003 0.000 0.208 121 G C 1.449 176.446 174.900 0.162 0.000 1.152 121 G CA 0.248 45.462 45.100 0.190 0.000 0.789 121 G HN 0.554 nan 8.290 nan 0.000 0.531 122 W N 2.743 124.138 121.300 0.158 0.000 2.304 122 W HA -0.231 4.430 4.660 0.003 0.000 0.315 122 W C 1.337 177.896 176.519 0.068 0.000 1.233 122 W CA 1.255 58.689 57.345 0.148 0.000 1.261 122 W CB -1.038 28.511 29.460 0.148 0.000 1.150 122 W HN 0.354 nan 8.180 nan 0.000 0.494 123 N N 1.541 119.755 118.700 -0.811 0.000 2.467 123 N HA -0.080 4.662 4.740 0.003 0.000 0.184 123 N C 1.690 176.947 175.510 -0.422 0.000 1.106 123 N CA 0.812 53.328 53.050 -0.890 0.000 0.892 123 N CB -0.991 36.664 38.487 -1.386 0.000 0.969 123 N HN 0.328 nan 8.380 nan 0.000 0.454 124 L N 0.262 121.315 121.223 -0.282 0.000 2.395 124 L HA 0.239 4.581 4.340 0.003 0.000 0.218 124 L C 0.573 177.319 176.870 -0.207 0.000 1.130 124 L CA 0.424 55.144 54.840 -0.199 0.000 0.826 124 L CB -0.141 41.833 42.059 -0.142 0.000 0.941 124 L HN 0.030 nan 8.230 nan 0.000 0.451 125 I N -0.425 120.000 120.570 -0.242 0.000 2.359 125 I HA 0.197 4.369 4.170 0.003 0.000 0.294 125 I C -0.242 175.657 176.117 -0.364 0.000 0.987 125 I CA -0.047 61.023 61.300 -0.384 0.000 1.225 125 I CB 1.759 39.399 38.000 -0.601 0.000 1.366 125 I HN -0.183 nan 8.210 nan 0.000 0.466 126 T N 5.919 120.228 114.554 -0.408 0.000 2.791 126 T HA 0.484 4.836 4.350 0.003 0.000 0.288 126 T C -0.529 173.912 174.700 -0.431 0.000 0.999 126 T CA -0.366 61.547 62.100 -0.312 0.000 0.952 126 T CB 0.355 69.100 68.868 -0.205 0.000 0.938 126 T HN 0.074 nan 8.240 nan 0.000 0.444 127 F N 2.745 122.607 119.950 -0.147 0.000 2.404 127 F HA 0.485 5.014 4.527 0.003 0.000 0.345 127 F C 0.795 176.507 175.800 -0.147 0.000 1.110 127 F CA -0.761 57.143 58.000 -0.160 0.000 1.130 127 F CB 1.131 40.085 39.000 -0.077 0.000 1.129 127 F HN 0.219 nan 8.300 nan 0.000 0.500 128 K N 2.563 122.963 120.400 -0.001 0.000 2.450 128 K HA 0.492 4.814 4.320 0.003 0.000 0.257 128 K C -0.620 176.048 176.600 0.114 0.000 0.953 128 K CA -0.286 56.026 56.287 0.042 0.000 0.844 128 K CB 1.369 33.889 32.500 0.033 0.000 1.103 128 K HN 0.685 nan 8.250 nan 0.000 0.429 129 S N 1.993 117.753 115.700 0.100 0.000 2.713 129 S HA 0.257 4.729 4.470 0.003 0.000 0.277 129 S C -0.487 174.163 174.600 0.084 0.000 1.168 129 S CA -0.565 57.684 58.200 0.082 0.000 0.994 129 S CB 0.777 64.007 63.200 0.050 0.000 1.054 129 S HN 0.674 nan 8.310 nan 0.000 0.555 130 K N -0.531 119.904 120.400 0.059 0.000 3.069 130 K HA -0.140 4.181 4.320 0.003 0.000 0.267 130 K C -1.125 175.511 176.600 0.060 0.000 1.082 130 K CA 0.101 56.416 56.287 0.047 0.000 0.782 130 K CB -1.775 30.752 32.500 0.045 0.000 1.230 130 K HN 0.238 nan 8.250 nan 0.000 0.488 131 V N 1.091 121.052 119.914 0.079 0.000 2.398 131 V HA 0.140 4.262 4.120 0.003 0.000 0.286 131 V C 0.157 176.278 176.094 0.044 0.000 1.026 131 V CA -0.784 61.573 62.300 0.096 0.000 0.868 131 V CB 1.698 33.642 31.823 0.202 0.000 0.982 131 V HN 0.111 nan 8.190 nan 0.000 0.443 132 D N 3.761 124.174 120.400 0.022 0.000 2.393 132 D HA 0.124 4.766 4.640 0.003 0.000 0.232 132 D C 1.049 177.353 176.300 0.006 0.000 1.192 132 D CA -0.211 53.788 54.000 -0.002 0.000 0.882 132 D CB 1.727 42.522 40.800 -0.008 0.000 1.038 132 D HN 0.420 nan 8.370 nan 0.000 0.499 133 V N 2.238 122.153 119.914 0.003 0.000 3.078 133 V HA -0.124 3.998 4.120 0.003 0.000 0.265 133 V C 1.889 177.997 176.094 0.023 0.000 1.122 133 V CA 1.902 64.203 62.300 0.002 0.000 1.141 133 V CB -1.223 30.586 31.823 -0.023 0.000 0.735 133 V HN 0.628 nan 8.190 nan 0.000 0.498 134 T N -2.060 112.500 114.554 0.010 0.000 3.035 134 T HA -0.041 4.311 4.350 0.003 0.000 0.268 134 T C 1.636 176.344 174.700 0.014 0.000 1.109 134 T CA 1.425 63.534 62.100 0.016 0.000 1.119 134 T CB -0.360 68.510 68.868 0.003 0.000 0.900 134 T HN 0.610 nan 8.240 nan 0.000 0.503 135 K N -0.194 120.210 120.400 0.008 0.000 2.355 135 K HA 0.362 4.684 4.320 0.003 0.000 0.198 135 K C 0.460 177.054 176.600 -0.010 0.000 1.039 135 K CA -0.213 56.073 56.287 -0.002 0.000 1.075 135 K CB 0.253 32.753 32.500 -0.001 0.000 0.870 135 K HN 0.382 nan 8.250 nan 0.000 0.540 136 M N 2.091 121.690 119.600 -0.002 0.000 2.238 136 M HA 0.028 4.510 4.480 0.003 0.000 0.350 136 M C -0.047 176.194 176.300 -0.099 0.000 1.321 136 M CA 0.644 55.931 55.300 -0.022 0.000 1.097 136 M CB 0.467 33.067 32.600 -0.000 0.000 1.713 136 M HN 0.039 nan 8.290 nan 0.000 0.455 137 E N 4.393 124.503 120.200 -0.149 0.000 2.360 137 E HA 0.155 4.507 4.350 0.003 0.000 0.269 137 E C -2.160 174.043 176.600 -0.662 0.000 1.022 137 E CA -1.590 54.630 56.400 -0.301 0.000 0.887 137 E CB 0.372 29.958 29.700 -0.190 0.000 0.990 137 E HN 0.324 nan 8.360 nan 0.000 0.426 138 P HA 0.054 nan 4.420 nan 0.000 0.272 138 P C -0.968 175.326 177.300 -1.677 0.000 1.223 138 P CA 0.150 61.897 63.100 -2.255 0.000 0.784 138 P CB 0.355 30.851 31.700 -2.007 0.000 0.923 139 F N -2.232 116.909 119.950 -1.348 0.000 2.824 139 F HA 0.487 5.015 4.527 0.003 0.000 0.330 139 F C -0.366 175.297 175.800 -0.228 0.000 1.175 139 F CA -1.680 55.897 58.000 -0.705 0.000 0.974 139 F CB 0.220 39.065 39.000 -0.258 0.000 1.430 139 F HN 0.083 nan 8.300 nan 0.000 0.507 140 Q N 1.474 121.557 119.800 0.471 0.000 2.286 140 Q HA 0.451 4.793 4.340 0.003 0.000 0.290 140 Q C -1.016 175.249 176.000 0.443 0.000 1.049 140 Q CA 0.694 56.751 55.803 0.424 0.000 0.923 140 Q CB 0.627 29.549 28.738 0.308 0.000 1.183 140 Q HN 1.007 nan 8.270 nan 0.000 0.383 141 A N 4.440 127.457 122.820 0.329 0.000 2.488 141 A HA 0.308 4.630 4.320 0.003 0.000 0.295 141 A C -0.332 177.366 177.584 0.191 0.000 1.045 141 A CA -0.654 51.545 52.037 0.271 0.000 0.703 141 A CB 1.098 20.264 19.000 0.277 0.000 1.271 141 A HN 0.785 nan 8.150 nan 0.000 0.400 142 D N 0.847 121.331 120.400 0.140 0.000 2.305 142 D HA 0.079 4.721 4.640 0.003 0.000 0.206 142 D C -0.111 176.238 176.300 0.082 0.000 0.974 142 D CA 1.417 55.476 54.000 0.099 0.000 0.871 142 D CB 0.620 41.461 40.800 0.069 0.000 0.947 142 D HN 0.507 nan 8.370 nan 0.000 0.516 143 T N 0.750 115.352 114.554 0.081 0.000 3.011 143 T HA 0.348 4.700 4.350 0.003 0.000 0.303 143 T C -0.438 174.298 174.700 0.060 0.000 0.997 143 T CA -0.523 61.613 62.100 0.059 0.000 1.007 143 T CB 2.941 71.826 68.868 0.028 0.000 1.017 143 T HN -0.330 nan 8.240 nan 0.000 0.443 144 V N 5.109 125.070 119.914 0.078 0.000 2.347 144 V HA 0.525 4.647 4.120 0.003 0.000 0.280 144 V C -0.379 175.760 176.094 0.074 0.000 1.021 144 V CA -0.678 61.627 62.300 0.008 0.000 0.847 144 V CB 1.053 32.864 31.823 -0.020 0.000 0.990 144 V HN 0.709 nan 8.190 nan 0.000 0.444 145 L N 4.585 125.846 121.223 0.065 0.000 2.346 145 L HA 0.749 5.091 4.340 0.003 0.000 0.274 145 L C -0.617 176.367 176.870 0.190 0.000 1.007 145 L CA -0.407 54.581 54.840 0.246 0.000 0.818 145 L CB 2.045 44.310 42.059 0.343 0.000 1.284 145 L HN 0.705 nan 8.230 nan 0.000 0.424 146 C N 1.695 121.163 119.300 0.280 0.000 2.817 146 C HA 0.290 4.752 4.460 0.003 0.000 0.385 146 C C -0.271 174.693 174.990 -0.043 0.000 1.050 146 C CA -0.577 58.472 59.018 0.053 0.000 1.245 146 C CB 1.038 28.773 27.740 -0.009 0.000 1.706 146 C HN 0.926 nan 8.230 nan 0.000 0.488 147 D N 4.100 124.269 120.400 -0.384 0.000 2.615 147 D HA 0.356 4.998 4.640 0.003 0.000 0.236 147 D C 0.359 176.506 176.300 -0.256 0.000 1.233 147 D CA -0.006 53.682 54.000 -0.519 0.000 0.829 147 D CB -0.074 39.944 40.800 -1.304 0.000 1.024 147 D HN 0.676 nan 8.370 nan 0.000 0.490 148 I N 0.453 120.934 120.570 -0.149 0.000 2.496 148 I HA 0.454 4.626 4.170 0.003 0.000 0.285 148 I C 0.783 176.856 176.117 -0.073 0.000 1.080 148 I CA 0.098 61.341 61.300 -0.095 0.000 1.404 148 I CB 1.327 39.288 38.000 -0.066 0.000 1.403 148 I HN 0.186 nan 8.210 nan 0.000 0.539 149 G N 5.390 114.161 108.800 -0.049 0.000 1.873 149 G HA2 0.002 3.964 3.960 0.003 0.000 0.199 149 G HA3 0.002 3.964 3.960 0.003 0.000 0.199 149 G C -1.083 173.814 174.900 -0.005 0.000 1.821 149 G CA -0.817 44.264 45.100 -0.031 0.000 0.955 149 G HN 0.635 nan 8.290 nan 0.000 0.616 150 E N 2.074 122.281 120.200 0.011 0.000 2.194 150 E HA 0.493 4.845 4.350 0.003 0.000 0.284 150 E C 0.721 177.343 176.600 0.038 0.000 1.035 150 E CA -0.433 55.983 56.400 0.027 0.000 0.836 150 E CB 0.597 30.315 29.700 0.031 0.000 1.070 150 E HN 0.342 nan 8.360 nan 0.000 0.401 151 S N 4.037 119.772 115.700 0.059 0.000 2.558 151 S HA 0.017 4.489 4.470 0.003 0.000 0.291 151 S C 0.012 174.650 174.600 0.063 0.000 1.306 151 S CA -0.037 58.215 58.200 0.086 0.000 1.056 151 S CB 0.326 63.604 63.200 0.131 0.000 0.836 151 S HN 0.569 nan 8.310 nan 0.000 0.504 152 N N 1.513 120.253 118.700 0.067 0.000 2.331 152 N HA 0.295 5.037 4.740 0.003 0.000 0.280 152 N C -2.624 172.912 175.510 0.043 0.000 1.155 152 N CA -1.861 51.213 53.050 0.040 0.000 0.822 152 N CB 2.061 40.565 38.487 0.028 0.000 1.619 152 N HN 0.080 nan 8.380 nan 0.000 0.476 153 P HA 0.003 nan 4.420 nan 0.000 0.222 153 P C -0.118 177.190 177.300 0.012 0.000 1.147 153 P CA 1.204 64.303 63.100 -0.002 0.000 0.790 153 P CB 0.088 31.767 31.700 -0.034 0.000 0.780 154 T N 0.025 114.591 114.554 0.020 0.000 2.728 154 T HA 0.405 4.757 4.350 0.003 0.000 0.296 154 T C 1.379 176.109 174.700 0.050 0.000 0.940 154 T CA -0.034 62.083 62.100 0.028 0.000 1.013 154 T CB 1.354 70.231 68.868 0.014 0.000 0.912 154 T HN -0.062 nan 8.240 nan 0.000 0.484 155 A N 3.458 126.326 122.820 0.081 0.000 1.972 155 A HA 0.074 4.396 4.320 0.003 0.000 0.219 155 A C 2.475 180.082 177.584 0.039 0.000 1.169 155 A CA 1.574 53.677 52.037 0.111 0.000 0.635 155 A CB -0.798 18.337 19.000 0.225 0.000 0.810 155 A HN 0.888 nan 8.150 nan 0.000 0.446 156 A N -0.529 122.311 122.820 0.032 0.000 1.933 156 A HA 0.007 4.329 4.320 0.003 0.000 0.218 156 A C 2.215 179.796 177.584 -0.005 0.000 1.175 156 A CA 1.731 53.773 52.037 0.008 0.000 0.628 156 A CB -0.853 18.154 19.000 0.013 0.000 0.814 156 A HN 0.367 nan 8.150 nan 0.000 0.444 157 V N 0.224 120.141 119.914 0.005 0.000 2.295 157 V HA -0.283 3.839 4.120 0.003 0.000 0.246 157 V C 2.402 178.492 176.094 -0.006 0.000 1.049 157 V CA 2.315 64.616 62.300 0.001 0.000 1.024 157 V CB -0.890 30.938 31.823 0.008 0.000 0.648 157 V HN 0.649 nan 8.190 nan 0.000 0.447 158 E N 0.287 120.486 120.200 -0.002 0.000 2.118 158 E HA -0.217 4.135 4.350 0.003 0.000 0.195 158 E C 2.301 178.864 176.600 -0.061 0.000 0.992 158 E CA 1.331 57.720 56.400 -0.018 0.000 0.804 158 E CB -0.330 29.373 29.700 0.005 0.000 0.741 158 E HN 0.618 nan 8.360 nan 0.000 0.458 159 A N 1.480 124.253 122.820 -0.078 0.000 1.898 159 A HA -0.190 4.132 4.320 0.003 0.000 0.216 159 A C 2.365 179.907 177.584 -0.071 0.000 1.181 159 A CA 1.852 53.825 52.037 -0.107 0.000 0.620 159 A CB -0.558 18.377 19.000 -0.109 0.000 0.819 159 A HN 0.330 nan 8.150 nan 0.000 0.442 160 S N -0.096 115.577 115.700 -0.045 0.000 2.402 160 S HA -0.150 4.322 4.470 0.003 0.000 0.229 160 S C 1.969 176.550 174.600 -0.032 0.000 1.021 160 S CA 1.072 59.252 58.200 -0.033 0.000 0.974 160 S CB -0.431 62.757 63.200 -0.020 0.000 0.800 160 S HN 0.600 nan 8.310 nan 0.000 0.484 161 R N 0.913 121.395 120.500 -0.030 0.000 2.081 161 R HA -0.020 4.322 4.340 0.003 0.000 0.235 161 R C 2.502 178.778 176.300 -0.040 0.000 1.131 161 R CA 1.832 57.916 56.100 -0.027 0.000 0.960 161 R CB -0.972 29.317 30.300 -0.018 0.000 0.856 161 R HN 0.456 nan 8.270 nan 0.000 0.436 162 T N 1.496 116.015 114.554 -0.058 0.000 2.777 162 T HA -0.063 4.289 4.350 0.003 0.000 0.266 162 T C 1.872 176.533 174.700 -0.065 0.000 1.040 162 T CA 0.898 62.954 62.100 -0.074 0.000 1.141 162 T CB -0.103 68.700 68.868 -0.109 0.000 0.868 162 T HN 0.116 nan 8.240 nan 0.000 0.444 163 L N 0.676 121.862 121.223 -0.062 0.000 2.046 163 L HA -0.130 4.212 4.340 0.003 0.000 0.208 163 L C 2.910 179.760 176.870 -0.033 0.000 1.077 163 L CA 1.182 55.991 54.840 -0.051 0.000 0.747 163 L CB -0.904 41.127 42.059 -0.047 0.000 0.896 163 L HN 0.304 nan 8.230 nan 0.000 0.432 164 T N -0.573 113.965 114.554 -0.027 0.000 2.652 164 T HA -0.195 4.157 4.350 0.003 0.000 0.267 164 T C 1.971 176.664 174.700 -0.012 0.000 1.039 164 T CA 1.568 63.659 62.100 -0.016 0.000 1.153 164 T CB -0.273 68.586 68.868 -0.014 0.000 0.863 164 T HN 0.061 nan 8.240 nan 0.000 0.428 165 V N 1.589 121.491 119.914 -0.020 0.000 2.287 165 V HA -0.164 3.958 4.120 0.003 0.000 0.248 165 V C 2.519 178.609 176.094 -0.006 0.000 1.053 165 V CA 1.635 63.925 62.300 -0.017 0.000 1.027 165 V CB -0.705 31.101 31.823 -0.029 0.000 0.646 165 V HN 0.450 nan 8.190 nan 0.000 0.447 166 L N -0.009 121.204 121.223 -0.017 0.000 2.093 166 L HA -0.154 4.188 4.340 0.003 0.000 0.208 166 L C 2.473 179.349 176.870 0.010 0.000 1.085 166 L CA 1.416 56.247 54.840 -0.015 0.000 0.755 166 L CB -0.781 41.242 42.059 -0.060 0.000 0.904 166 L HN 0.397 nan 8.230 nan 0.000 0.435 167 N N -0.059 118.646 118.700 0.008 0.000 2.084 167 N HA -0.140 4.602 4.740 0.003 0.000 0.190 167 N C 1.931 177.470 175.510 0.049 0.000 1.030 167 N CA 1.157 54.222 53.050 0.025 0.000 0.849 167 N CB -0.607 37.887 38.487 0.011 0.000 1.012 167 N HN 0.066 nan 8.380 nan 0.000 0.423 168 V N 1.959 121.904 119.914 0.051 0.000 2.252 168 V HA -0.218 3.904 4.120 0.003 0.000 0.249 168 V C 2.257 178.457 176.094 0.177 0.000 1.056 168 V CA 1.242 63.602 62.300 0.101 0.000 1.022 168 V CB -0.417 31.452 31.823 0.077 0.000 0.641 168 V HN 0.220 nan 8.190 nan 0.000 0.445 169 I N 0.008 120.635 120.570 0.095 0.000 2.286 169 I HA -0.172 4.000 4.170 0.003 0.000 0.248 169 I C 2.609 178.751 176.117 0.041 0.000 1.115 169 I CA 1.460 62.798 61.300 0.064 0.000 1.392 169 I CB -1.463 36.541 38.000 0.006 0.000 1.065 169 I HN 0.280 nan 8.210 nan 0.000 0.418 170 S N 1.100 116.833 115.700 0.055 0.000 2.374 170 S HA -0.210 4.262 4.470 0.003 0.000 0.227 170 S C 1.961 176.598 174.600 0.062 0.000 1.037 170 S CA 1.407 59.661 58.200 0.090 0.000 1.024 170 S CB -0.202 63.107 63.200 0.182 0.000 0.861 170 S HN 0.509 nan 8.310 nan 0.000 0.456 171 R N -0.543 119.996 120.500 0.065 0.000 2.115 171 R HA -0.053 4.289 4.340 0.003 0.000 0.230 171 R C 1.847 178.103 176.300 -0.073 0.000 1.111 171 R CA 1.229 57.326 56.100 -0.004 0.000 0.976 171 R CB -0.564 29.690 30.300 -0.076 0.000 0.870 171 R HN 0.431 nan 8.270 nan 0.000 0.445 172 W N 1.719 122.936 121.300 -0.139 0.000 2.418 172 W HA 0.087 4.748 4.660 0.002 0.000 0.292 172 W C 2.091 178.507 176.519 -0.173 0.000 1.213 172 W CA 0.581 57.824 57.345 -0.170 0.000 1.283 172 W CB -0.223 29.111 29.460 -0.211 0.000 1.119 172 W HN -0.079 nan 8.180 nan 0.000 0.542 173 L N -0.288 120.844 121.223 -0.152 0.000 2.217 173 L HA -0.110 4.232 4.340 0.003 0.000 0.211 173 L C 2.288 178.915 176.870 -0.405 0.000 1.107 173 L CA 1.193 55.712 54.840 -0.535 0.000 0.783 173 L CB -0.717 40.488 42.059 -1.423 0.000 0.919 173 L HN -0.059 nan 8.230 nan 0.000 0.442 174 E N 0.139 120.251 120.200 -0.146 0.000 2.046 174 E HA -0.242 4.110 4.350 0.003 0.000 0.190 174 E C 2.122 178.789 176.600 0.112 0.000 0.982 174 E CA 1.272 57.775 56.400 0.171 0.000 0.800 174 E CB -0.331 29.507 29.700 0.230 0.000 0.756 174 E HN 0.389 nan 8.360 nan 0.000 0.449 175 Y N 0.776 121.044 120.300 -0.054 0.000 2.181 175 Y HA -0.048 4.504 4.550 0.004 0.000 0.288 175 Y C 0.352 176.238 175.900 -0.024 0.000 1.146 175 Y CA 1.433 59.489 58.100 -0.075 0.000 1.164 175 Y CB 0.308 38.651 38.460 -0.196 0.000 0.982 175 Y HN -0.007 nan 8.280 nan 0.000 0.515 176 N N 2.114 120.943 118.700 0.216 0.000 3.194 176 N HA 0.043 4.785 4.740 0.003 0.000 0.271 176 N C -1.132 174.445 175.510 0.111 0.000 1.308 176 N CA -0.110 53.047 53.050 0.178 0.000 1.042 176 N CB 0.485 39.110 38.487 0.231 0.000 1.310 176 N HN 0.313 nan 8.380 nan 0.000 0.502 177 Q N -0.146 119.707 119.800 0.088 0.000 2.269 177 Q HA 0.074 4.416 4.340 0.003 0.000 0.300 177 Q C 1.323 177.391 176.000 0.114 0.000 1.070 177 Q CA 0.710 56.581 55.803 0.113 0.000 0.957 177 Q CB 0.408 29.198 28.738 0.087 0.000 1.131 177 Q HN 0.813 nan 8.270 nan 0.000 0.377 178 G N 1.378 110.267 108.800 0.148 0.000 2.176 178 G HA2 -0.339 3.623 3.960 0.003 0.000 0.253 178 G HA3 -0.339 3.623 3.960 0.003 0.000 0.253 178 G C 0.533 175.503 174.900 0.116 0.000 0.979 178 G CA 0.012 45.189 45.100 0.128 0.000 0.641 178 G HN 0.955 nan 8.290 nan 0.000 0.530 179 C N 1.125 120.505 119.300 0.134 0.000 2.727 179 C HA 0.693 5.155 4.460 0.003 0.000 0.401 179 C C 1.601 176.671 174.990 0.132 0.000 1.294 179 C CA -0.095 59.000 59.018 0.128 0.000 2.134 179 C CB 0.267 28.096 27.740 0.148 0.000 2.724 179 C HN 1.504 nan 8.230 nan 0.000 0.677 180 G N 1.064 109.890 108.800 0.043 0.000 2.537 180 G HA2 0.666 4.628 3.960 0.003 0.000 0.273 180 G HA3 0.666 4.628 3.960 0.003 0.000 0.273 180 G C -0.932 173.988 174.900 0.032 0.000 1.189 180 G CA -0.335 44.707 45.100 -0.097 0.000 0.881 180 G HN 1.370 nan 8.290 nan 0.000 0.535 181 F N -1.908 117.993 119.950 -0.082 0.000 2.703 181 F HA 0.618 5.147 4.527 0.003 0.000 0.308 181 F C -1.038 174.727 175.800 -0.059 0.000 1.126 181 F CA -2.012 55.944 58.000 -0.074 0.000 0.959 181 F CB 1.065 40.001 39.000 -0.108 0.000 1.297 181 F HN 0.607 nan 8.300 nan 0.000 0.441 182 C N 3.278 122.734 119.300 0.261 0.000 2.789 182 C HA 0.839 5.301 4.460 0.003 0.000 0.367 182 C C -1.742 173.543 174.990 0.493 0.000 1.062 182 C CA -0.349 58.836 59.018 0.277 0.000 1.297 182 C CB 0.312 28.092 27.740 0.066 0.000 1.794 182 C HN 0.873 nan 8.230 nan 0.000 0.474 183 V N 6.289 126.523 119.914 0.533 0.000 2.531 183 V HA 0.466 4.588 4.120 0.003 0.000 0.301 183 V C 0.006 176.301 176.094 0.336 0.000 1.034 183 V CA -0.655 61.901 62.300 0.427 0.000 0.865 183 V CB 1.881 33.911 31.823 0.344 0.000 0.995 183 V HN 0.821 nan 8.190 nan 0.000 0.424 184 K N 3.087 123.570 120.400 0.139 0.000 2.350 184 K HA 0.430 4.752 4.320 0.003 0.000 0.279 184 K C -0.973 175.511 176.600 -0.194 0.000 1.027 184 K CA -0.168 55.909 56.287 -0.350 0.000 0.969 184 K CB 1.066 33.388 32.500 -0.297 0.000 0.954 184 K HN 0.503 nan 8.250 nan 0.000 0.474 185 V N 7.365 127.125 119.914 -0.256 0.000 2.284 185 V HA 0.030 4.152 4.120 0.003 0.000 0.274 185 V C 0.946 176.942 176.094 -0.164 0.000 1.023 185 V CA -0.556 61.656 62.300 -0.146 0.000 0.808 185 V CB 0.761 32.533 31.823 -0.085 0.000 1.035 185 V HN 0.832 nan 8.190 nan 0.000 0.445 186 L N 3.771 124.912 121.223 -0.136 0.000 1.994 186 L HA 0.077 4.419 4.340 0.003 0.000 0.208 186 L C 1.175 177.997 176.870 -0.081 0.000 1.071 186 L CA 1.986 56.773 54.840 -0.089 0.000 0.745 186 L CB -0.131 41.894 42.059 -0.057 0.000 0.892 186 L HN 0.680 nan 8.230 nan 0.000 0.431 187 N N -0.207 118.392 118.700 -0.168 0.000 2.626 187 N HA 0.273 5.015 4.740 0.003 0.000 0.242 187 N C -2.285 172.970 175.510 -0.425 0.000 1.005 187 N CA -2.298 50.527 53.050 -0.376 0.000 0.905 187 N CB 1.239 39.481 38.487 -0.408 0.000 1.128 187 N HN 0.136 nan 8.380 nan 0.000 0.512 188 P HA 0.075 nan 4.420 nan 0.000 0.261 188 P C 0.245 177.419 177.300 -0.210 0.000 1.268 188 P CA 0.280 63.249 63.100 -0.219 0.000 0.833 188 P CB -0.139 31.526 31.700 -0.058 0.000 1.231 189 Y N -2.272 117.903 120.300 -0.208 0.000 2.458 189 Y HA 0.419 4.972 4.550 0.003 0.000 0.254 189 Y C 1.054 176.899 175.900 -0.092 0.000 1.120 189 Y CA -0.997 57.001 58.100 -0.169 0.000 1.282 189 Y CB -0.991 37.310 38.460 -0.266 0.000 1.109 189 Y HN -0.233 nan 8.280 nan 0.000 0.526 190 S N 0.439 115.954 115.700 -0.309 0.000 2.549 190 S HA -0.035 4.437 4.470 0.003 0.000 0.286 190 S C 1.553 176.119 174.600 -0.056 0.000 1.314 190 S CA 0.003 58.124 58.200 -0.132 0.000 1.062 190 S CB 0.657 63.727 63.200 -0.216 0.000 0.865 190 S HN 0.663 nan 8.310 nan 0.000 0.498 191 c N 4.217 122.812 118.600 -0.008 0.000 2.413 191 c HA -0.104 4.468 4.570 0.003 0.000 0.276 191 c C 2.238 176.310 174.090 -0.030 0.000 1.236 191 c CA 1.753 58.078 56.329 -0.007 0.000 1.735 191 c CB -1.716 40.798 42.510 0.006 0.000 2.031 191 c HN 1.045 nan 8.230 nan 0.000 0.474 192 D N 0.658 121.035 120.400 -0.038 0.000 2.144 192 D HA -0.115 4.527 4.640 0.003 0.000 0.199 192 D C 2.015 178.276 176.300 -0.064 0.000 0.984 192 D CA 1.634 55.607 54.000 -0.044 0.000 0.834 192 D CB -0.961 39.815 40.800 -0.040 0.000 0.955 192 D HN 0.399 nan 8.370 nan 0.000 0.465 193 V N 0.762 120.624 119.914 -0.086 0.000 2.295 193 V HA -0.198 3.924 4.120 0.003 0.000 0.246 193 V C 2.798 178.829 176.094 -0.104 0.000 1.049 193 V CA 1.229 63.463 62.300 -0.109 0.000 1.024 193 V CB -0.641 31.093 31.823 -0.150 0.000 0.648 193 V HN 0.194 nan 8.190 nan 0.000 0.447 194 L N -0.356 120.818 121.223 -0.082 0.000 2.042 194 L HA -0.242 4.100 4.340 0.003 0.000 0.210 194 L C 2.600 179.432 176.870 -0.063 0.000 1.076 194 L CA 1.833 56.636 54.840 -0.062 0.000 0.749 194 L CB -0.557 41.485 42.059 -0.029 0.000 0.893 194 L HN 0.402 nan 8.230 nan 0.000 0.432 195 E N -0.259 119.909 120.200 -0.055 0.000 2.047 195 E HA -0.209 4.143 4.350 0.003 0.000 0.191 195 E C 2.316 178.876 176.600 -0.068 0.000 0.987 195 E CA 1.077 57.447 56.400 -0.050 0.000 0.799 195 E CB -0.174 29.503 29.700 -0.038 0.000 0.752 195 E HN 0.498 nan 8.360 nan 0.000 0.449 196 A N 1.165 123.938 122.820 -0.078 0.000 1.908 196 A HA -0.192 4.130 4.320 0.003 0.000 0.218 196 A C 2.183 179.681 177.584 -0.143 0.000 1.181 196 A CA 1.169 53.151 52.037 -0.093 0.000 0.627 196 A CB -0.694 18.254 19.000 -0.086 0.000 0.818 196 A HN 0.155 nan 8.150 nan 0.000 0.445 197 L N -1.169 119.944 121.223 -0.183 0.000 2.046 197 L HA -0.207 4.134 4.340 0.003 0.000 0.208 197 L C 2.770 179.517 176.870 -0.204 0.000 1.077 197 L CA 1.055 55.721 54.840 -0.290 0.000 0.747 197 L CB -0.424 41.480 42.059 -0.259 0.000 0.896 197 L HN 0.335 nan 8.230 nan 0.000 0.432 198 M N -0.380 119.155 119.600 -0.108 0.000 2.159 198 M HA -0.204 4.278 4.480 0.003 0.000 0.263 198 M C 2.164 178.427 176.300 -0.061 0.000 1.063 198 M CA 1.685 56.951 55.300 -0.057 0.000 1.110 198 M CB -0.939 31.640 32.600 -0.035 0.000 1.374 198 M HN 0.155 nan 8.290 nan 0.000 0.411 199 K N -0.296 120.053 120.400 -0.084 0.000 2.025 199 K HA -0.058 4.264 4.320 0.003 0.000 0.207 199 K C 2.061 178.578 176.600 -0.138 0.000 1.049 199 K CA 1.292 57.521 56.287 -0.097 0.000 0.933 199 K CB -0.156 32.293 32.500 -0.084 0.000 0.714 199 K HN 0.272 nan 8.250 nan 0.000 0.438 200 M N 0.665 120.192 119.600 -0.121 0.000 2.117 200 M HA -0.219 4.263 4.480 0.003 0.000 0.262 200 M C 2.485 178.856 176.300 0.117 0.000 1.065 200 M CA 1.573 56.850 55.300 -0.039 0.000 1.114 200 M CB -0.225 32.359 32.600 -0.027 0.000 1.361 200 M HN 0.186 nan 8.290 nan 0.000 0.408 201 Q N 0.327 120.201 119.800 0.123 0.000 2.124 201 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 201 Q C 2.022 178.103 176.000 0.134 0.000 0.977 201 Q CA 1.714 57.690 55.803 0.289 0.000 0.850 201 Q CB -0.035 28.843 28.738 0.234 0.000 0.901 201 Q HN 0.554 nan 8.270 nan 0.000 0.429 202 A N 0.905 123.729 122.820 0.007 0.000 1.873 202 A HA -0.183 4.139 4.320 0.003 0.000 0.215 202 A C 2.040 179.553 177.584 -0.119 0.000 1.186 202 A CA 1.431 53.443 52.037 -0.042 0.000 0.616 202 A CB -0.389 18.574 19.000 -0.063 0.000 0.823 202 A HN 0.345 nan 8.150 nan 0.000 0.442 203 R N -1.639 118.671 120.500 -0.316 0.000 2.062 203 R HA -0.040 4.302 4.340 0.003 0.000 0.231 203 R C 1.149 177.196 176.300 -0.423 0.000 1.136 203 R CA 1.748 57.496 56.100 -0.586 0.000 0.948 203 R CB -0.312 29.225 30.300 -1.271 0.000 0.845 203 R HN 0.586 nan 8.270 nan 0.000 0.430 204 F N -0.608 119.436 119.950 0.157 0.000 2.682 204 F HA 0.410 4.939 4.527 0.003 0.000 0.308 204 F C 1.296 177.268 175.800 0.287 0.000 1.093 204 F CA 0.096 58.220 58.000 0.207 0.000 1.244 204 F CB 0.142 39.235 39.000 0.154 0.000 1.052 204 F HN 0.200 nan 8.300 nan 0.000 0.573 205 G N 0.585 109.604 108.800 0.365 0.000 2.598 205 G HA2 0.267 4.228 3.960 0.003 0.000 0.244 205 G HA3 0.267 4.228 3.960 0.003 0.000 0.244 205 G C 0.472 175.610 174.900 0.397 0.000 1.302 205 G CA -0.201 45.080 45.100 0.302 0.000 0.903 205 G HN 1.362 nan 8.290 nan 0.000 0.575 206 G N -2.239 106.694 108.800 0.222 0.000 2.632 206 G HA2 0.550 4.512 3.960 0.003 0.000 0.224 206 G HA3 0.550 4.512 3.960 0.003 0.000 0.224 206 G C 1.037 176.080 174.900 0.238 0.000 1.341 206 G CA 0.788 45.959 45.100 0.118 0.000 0.880 206 G HN 2.991 nan 8.290 nan 0.000 0.566 207 G N -2.295 106.658 108.800 0.254 0.000 2.606 207 G HA2 0.720 4.682 3.960 0.003 0.000 0.300 207 G HA3 0.720 4.682 3.960 0.003 0.000 0.300 207 G C -1.983 173.158 174.900 0.402 0.000 1.360 207 G CA 0.143 45.430 45.100 0.311 0.000 0.783 207 G HN 1.729 nan 8.290 nan 0.000 0.484 208 L N 0.852 122.258 121.223 0.306 0.000 2.372 208 L HA 0.777 5.119 4.340 0.003 0.000 0.274 208 L C -0.313 176.691 176.870 0.224 0.000 0.988 208 L CA -0.808 54.210 54.840 0.298 0.000 0.833 208 L CB 1.306 43.507 42.059 0.236 0.000 1.236 208 L HN 0.667 nan 8.230 nan 0.000 0.410 209 I N 1.001 121.720 120.570 0.248 0.000 2.693 209 I HA 0.754 4.926 4.170 0.003 0.000 0.303 209 I C -0.618 175.630 176.117 0.218 0.000 1.025 209 I CA -1.066 60.369 61.300 0.225 0.000 1.086 209 I CB 1.884 40.037 38.000 0.254 0.000 1.268 209 I HN 0.632 nan 8.210 nan 0.000 0.440 210 R N 3.839 124.425 120.500 0.143 0.000 2.294 210 R HA 0.610 4.952 4.340 0.003 0.000 0.319 210 R C -1.611 174.650 176.300 -0.065 0.000 0.984 210 R CA -0.524 55.613 56.100 0.062 0.000 0.861 210 R CB 1.486 31.778 30.300 -0.013 0.000 1.104 210 R HN 0.635 nan 8.270 nan 0.000 0.451 211 V N 8.248 128.085 119.914 -0.129 0.000 2.432 211 V HA 0.263 4.385 4.120 0.003 0.000 0.271 211 V C -1.366 174.400 176.094 -0.547 0.000 1.046 211 V CA -1.410 60.559 62.300 -0.553 0.000 0.945 211 V CB 1.517 33.120 31.823 -0.367 0.000 0.992 211 V HN 0.887 nan 8.190 nan 0.000 0.471 212 P HA -0.062 nan 4.420 nan 0.000 0.230 212 P C 1.155 178.252 177.300 -0.338 0.000 1.158 212 P CA 0.565 63.398 63.100 -0.446 0.000 0.769 212 P CB 0.329 31.803 31.700 -0.377 0.000 0.807 213 L N -0.839 120.144 121.223 -0.401 0.000 2.395 213 L HA 0.068 4.410 4.340 0.003 0.000 0.218 213 L C 1.236 178.017 176.870 -0.148 0.000 1.130 213 L CA 0.853 55.556 54.840 -0.229 0.000 0.826 213 L CB -1.446 40.492 42.059 -0.203 0.000 0.941 213 L HN -0.199 nan 8.230 nan 0.000 0.451 214 S N 0.341 115.954 115.700 -0.146 0.000 2.552 214 S HA 0.112 4.584 4.470 0.003 0.000 0.289 214 S C 0.729 175.272 174.600 -0.095 0.000 1.304 214 S CA -0.183 57.978 58.200 -0.066 0.000 1.063 214 S CB 0.246 63.430 63.200 -0.027 0.000 0.848 214 S HN 0.198 nan 8.310 nan 0.000 0.499 215 R N 2.020 122.476 120.500 -0.073 0.000 2.679 215 R HA 0.135 4.477 4.340 0.003 0.000 0.269 215 R C 1.092 177.305 176.300 -0.145 0.000 1.076 215 R CA -0.504 55.521 56.100 -0.126 0.000 1.160 215 R CB 0.220 30.455 30.300 -0.108 0.000 1.054 215 R HN 0.563 nan 8.270 nan 0.000 0.507 216 N N 0.247 118.776 118.700 -0.285 0.000 2.453 216 N HA -0.117 4.625 4.740 0.003 0.000 0.183 216 N C 1.096 176.642 175.510 0.060 0.000 1.041 216 N CA 1.189 54.050 53.050 -0.315 0.000 0.900 216 N CB -0.025 37.900 38.487 -0.935 0.000 0.961 216 N HN 0.529 nan 8.380 nan 0.000 0.443 217 S N -1.412 114.292 115.700 0.008 0.000 2.607 217 S HA 0.030 4.502 4.470 0.003 0.000 0.224 217 S C 0.883 175.785 174.600 0.504 0.000 0.969 217 S CA -0.096 58.257 58.200 0.256 0.000 0.927 217 S CB 0.075 63.193 63.200 -0.138 0.000 0.772 217 S HN 0.140 nan 8.310 nan 0.000 0.533 218 T N 0.326 115.107 114.554 0.378 0.000 2.876 218 T HA 0.306 4.658 4.350 0.003 0.000 0.289 218 T C -0.340 174.420 174.700 0.100 0.000 1.014 218 T CA -0.685 61.629 62.100 0.356 0.000 0.986 218 T CB 1.264 70.254 68.868 0.203 0.000 1.021 218 T HN 0.276 nan 8.240 nan 0.000 0.458 219 H N 3.041 122.042 119.070 -0.115 0.000 2.524 219 H HA 0.195 4.753 4.556 0.003 0.000 0.280 219 H C 0.581 175.829 175.328 -0.132 0.000 1.018 219 H CA -0.012 55.818 56.048 -0.363 0.000 1.165 219 H CB 0.295 29.777 29.762 -0.466 0.000 1.411 219 H HN 0.770 nan 8.280 nan 0.000 0.569 220 E N 0.925 121.158 120.200 0.055 0.000 2.502 220 E HA 0.045 4.397 4.350 0.003 0.000 0.261 220 E C -0.504 176.081 176.600 -0.024 0.000 0.974 220 E CA 0.404 56.793 56.400 -0.018 0.000 0.936 220 E CB 0.821 30.499 29.700 -0.038 0.000 0.926 220 E HN 0.237 nan 8.360 nan 0.000 0.459 221 M N 2.186 121.730 119.600 -0.092 0.000 2.691 221 M HA 0.409 4.891 4.480 0.003 0.000 0.293 221 M C -1.413 174.792 176.300 -0.159 0.000 1.259 221 M CA -0.941 54.362 55.300 0.005 0.000 0.827 221 M CB 2.098 34.753 32.600 0.093 0.000 1.753 221 M HN 0.496 nan 8.290 nan 0.000 0.465 222 Y N 0.407 120.819 120.300 0.187 0.000 2.331 222 Y HA 0.413 4.965 4.550 0.003 0.000 0.334 222 Y C -0.875 175.212 175.900 0.313 0.000 0.960 222 Y CA -0.568 57.679 58.100 0.246 0.000 1.130 222 Y CB 1.304 39.904 38.460 0.233 0.000 1.164 222 Y HN 0.407 nan 8.280 nan 0.000 0.458 223 F N 6.138 126.254 119.950 0.278 0.000 2.438 223 F HA 0.504 5.033 4.527 0.003 0.000 0.360 223 F C -0.390 175.681 175.800 0.452 0.000 1.118 223 F CA -1.189 56.999 58.000 0.313 0.000 1.164 223 F CB -0.109 39.038 39.000 0.245 0.000 1.131 223 F HN 0.183 nan 8.300 nan 0.000 0.527 224 V N 3.056 122.994 119.914 0.040 0.000 2.769 224 V HA 0.526 4.648 4.120 0.003 0.000 0.312 224 V C 0.463 176.172 176.094 -0.641 0.000 1.061 224 V CA -0.072 62.098 62.300 -0.216 0.000 0.931 224 V CB 1.181 32.969 31.823 -0.059 0.000 1.010 224 V HN 0.707 nan 8.190 nan 0.000 0.433 225 S N 2.110 117.124 115.700 -1.144 0.000 2.425 225 S HA 0.093 4.565 4.470 0.003 0.000 0.225 225 S C 1.611 175.923 174.600 -0.480 0.000 1.024 225 S CA 0.871 58.352 58.200 -1.199 0.000 0.951 225 S CB -0.272 62.090 63.200 -1.396 0.000 0.796 225 S HN 1.456 nan 8.310 nan 0.000 0.498 226 G N 0.619 109.211 108.800 -0.347 0.000 2.985 226 G HA2 0.416 4.378 3.960 0.003 0.000 0.209 226 G HA3 0.416 4.378 3.960 0.003 0.000 0.209 226 G C 0.261 175.088 174.900 -0.123 0.000 1.165 226 G CA -0.157 44.824 45.100 -0.199 0.000 0.776 226 G HN 0.491 nan 8.290 nan 0.000 0.541 227 I N 0.216 120.726 120.570 -0.100 0.000 2.465 227 I HA 0.343 4.515 4.170 0.003 0.000 0.291 227 I C -0.574 175.549 176.117 0.011 0.000 1.014 227 I CA -0.706 60.576 61.300 -0.031 0.000 1.093 227 I CB 2.542 40.542 38.000 -0.001 0.000 1.267 227 I HN -0.230 nan 8.210 nan 0.000 0.431 228 K N 5.511 125.928 120.400 0.028 0.000 2.235 228 K HA 0.483 4.805 4.320 0.003 0.000 0.266 228 K C -0.930 175.712 176.600 0.070 0.000 0.980 228 K CA -0.642 55.682 56.287 0.061 0.000 0.849 228 K CB 1.201 33.731 32.500 0.050 0.000 1.098 228 K HN 0.685 nan 8.250 nan 0.000 0.445 229 N N 0.864 119.622 118.700 0.097 0.000 3.039 229 N HA 0.101 4.843 4.740 0.003 0.000 0.257 229 N C -1.529 174.038 175.510 0.096 0.000 1.497 229 N CA -0.950 52.154 53.050 0.090 0.000 0.861 229 N CB 0.526 39.069 38.487 0.093 0.000 1.479 229 N HN 0.214 nan 8.380 nan 0.000 0.547 230 N N 0.550 119.298 118.700 0.080 0.000 2.415 230 N HA 0.270 5.012 4.740 0.003 0.000 0.246 230 N C 0.799 176.358 175.510 0.082 0.000 1.078 230 N CA -0.287 52.807 53.050 0.073 0.000 0.942 230 N CB 0.049 38.570 38.487 0.057 0.000 1.140 230 N HN 0.663 nan 8.380 nan 0.000 0.501 231 I N 3.049 123.672 120.570 0.089 0.000 2.142 231 I HA -0.302 3.870 4.170 0.003 0.000 0.240 231 I C 2.337 178.497 176.117 0.071 0.000 1.078 231 I CA 1.091 62.446 61.300 0.091 0.000 1.343 231 I CB -0.111 37.937 38.000 0.080 0.000 1.046 231 I HN 0.600 nan 8.210 nan 0.000 0.405 232 M N 0.902 120.535 119.600 0.055 0.000 2.086 232 M HA -0.162 4.320 4.480 0.003 0.000 0.261 232 M C 2.220 178.553 176.300 0.056 0.000 1.067 232 M CA 2.435 57.765 55.300 0.049 0.000 1.116 232 M CB -0.644 31.978 32.600 0.037 0.000 1.348 232 M HN 0.271 nan 8.290 nan 0.000 0.407 233 G N 0.536 109.368 108.800 0.053 0.000 2.450 233 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 233 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 233 G C 1.415 176.350 174.900 0.059 0.000 1.130 233 G CA 0.990 46.121 45.100 0.051 0.000 0.760 233 G HN 0.555 nan 8.290 nan 0.000 0.557 234 N N 0.035 118.777 118.700 0.070 0.000 2.250 234 N HA -0.071 4.671 4.740 0.003 0.000 0.181 234 N C 2.405 177.967 175.510 0.086 0.000 1.017 234 N CA 0.990 54.086 53.050 0.076 0.000 0.866 234 N CB 0.039 38.581 38.487 0.093 0.000 0.985 234 N HN 0.168 nan 8.380 nan 0.000 0.429 235 V N 1.296 121.272 119.914 0.102 0.000 2.287 235 V HA -0.244 3.878 4.120 0.003 0.000 0.248 235 V C 2.690 178.873 176.094 0.148 0.000 1.053 235 V CA 2.326 64.714 62.300 0.147 0.000 1.027 235 V CB -1.138 30.757 31.823 0.120 0.000 0.646 235 V HN 0.551 nan 8.190 nan 0.000 0.447 236 T N -1.224 113.387 114.554 0.095 0.000 2.821 236 T HA -0.071 4.281 4.350 0.003 0.000 0.267 236 T C 1.926 176.659 174.700 0.055 0.000 1.046 236 T CA 1.363 63.507 62.100 0.074 0.000 1.139 236 T CB -0.424 68.476 68.868 0.054 0.000 0.871 236 T HN 0.455 nan 8.240 nan 0.000 0.454 237 A N 1.151 123.999 122.820 0.046 0.000 1.902 237 A HA 0.069 4.391 4.320 0.003 0.000 0.217 237 A C 2.631 180.214 177.584 -0.002 0.000 1.181 237 A CA 1.605 53.658 52.037 0.026 0.000 0.623 237 A CB -1.133 17.884 19.000 0.029 0.000 0.818 237 A HN 0.413 nan 8.150 nan 0.000 0.443 238 V N -0.074 119.831 119.914 -0.014 0.000 2.295 238 V HA -0.227 3.895 4.120 0.003 0.000 0.246 238 V C 2.814 178.771 176.094 -0.228 0.000 1.049 238 V CA 2.330 64.549 62.300 -0.134 0.000 1.024 238 V CB -0.839 30.878 31.823 -0.177 0.000 0.648 238 V HN 0.579 nan 8.190 nan 0.000 0.447 239 S N -0.261 115.400 115.700 -0.064 0.000 2.365 239 S HA -0.248 4.224 4.470 0.003 0.000 0.225 239 S C 2.060 176.651 174.600 -0.014 0.000 1.039 239 S CA 1.724 59.923 58.200 -0.002 0.000 1.033 239 S CB -0.369 62.909 63.200 0.130 0.000 0.887 239 S HN 0.540 nan 8.310 nan 0.000 0.447 240 R N 0.907 121.413 120.500 0.010 0.000 2.092 240 R HA -0.087 4.255 4.340 0.003 0.000 0.231 240 R C 2.662 178.981 176.300 0.032 0.000 1.119 240 R CA 1.227 57.345 56.100 0.030 0.000 0.970 240 R CB -0.321 29.996 30.300 0.030 0.000 0.864 240 R HN 0.533 nan 8.270 nan 0.000 0.440 241 Q N 1.161 120.963 119.800 0.002 0.000 2.046 241 Q HA -0.127 4.215 4.340 0.003 0.000 0.200 241 Q C 2.090 178.120 176.000 0.050 0.000 0.975 241 Q CA 1.233 57.047 55.803 0.018 0.000 0.836 241 Q CB 0.036 28.764 28.738 -0.017 0.000 0.896 241 Q HN 0.356 nan 8.270 nan 0.000 0.428 242 L N 0.471 121.683 121.223 -0.018 0.000 2.141 242 L HA -0.173 4.168 4.340 0.003 0.000 0.209 242 L C 2.429 179.491 176.870 0.321 0.000 1.094 242 L CA 0.601 55.498 54.840 0.094 0.000 0.763 242 L CB -0.333 41.583 42.059 -0.239 0.000 0.908 242 L HN 0.290 nan 8.230 nan 0.000 0.437 243 L N -0.155 121.199 121.223 0.218 0.000 2.027 243 L HA -0.207 4.135 4.340 0.003 0.000 0.206 243 L C 2.705 179.661 176.870 0.144 0.000 1.074 243 L CA 1.253 56.212 54.840 0.197 0.000 0.745 243 L CB -0.484 41.659 42.059 0.140 0.000 0.898 243 L HN 0.197 nan 8.230 nan 0.000 0.433 244 K N 0.474 120.952 120.400 0.129 0.000 2.044 244 K HA -0.229 4.092 4.320 0.003 0.000 0.210 244 K C 2.248 178.956 176.600 0.179 0.000 1.049 244 K CA 1.643 58.006 56.287 0.127 0.000 0.927 244 K CB -0.035 32.530 32.500 0.108 0.000 0.713 244 K HN 0.172 nan 8.250 nan 0.000 0.443 245 R N -0.198 120.448 120.500 0.244 0.000 2.193 245 R HA -0.067 4.275 4.340 0.003 0.000 0.229 245 R C 2.260 178.741 176.300 0.301 0.000 1.110 245 R CA 1.271 57.547 56.100 0.293 0.000 0.988 245 R CB -0.135 30.323 30.300 0.262 0.000 0.871 245 R HN 0.346 nan 8.270 nan 0.000 0.458 246 M N 0.836 120.578 119.600 0.236 0.000 2.419 246 M HA -0.091 4.391 4.480 0.003 0.000 0.264 246 M C 1.347 177.624 176.300 -0.038 0.000 1.082 246 M CA 1.317 56.573 55.300 -0.073 0.000 1.119 246 M CB 0.323 32.704 32.600 -0.365 0.000 1.398 246 M HN 0.109 nan 8.290 nan 0.000 0.453 247 E N -0.809 119.411 120.200 0.032 0.000 2.479 247 E HA 0.072 4.424 4.350 0.003 0.000 0.193 247 E C -0.078 176.556 176.600 0.057 0.000 1.049 247 E CA 0.032 56.449 56.400 0.029 0.000 0.870 247 E CB 0.226 29.945 29.700 0.032 0.000 0.944 247 E HN 0.529 nan 8.360 nan 0.000 0.492 248 E N 0.000 120.255 120.200 0.092 0.000 2.725 248 E HA 0.000 4.352 4.350 0.003 0.000 0.291 248 E CA 0.000 56.477 56.400 0.129 0.000 0.976 248 E CB 0.000 29.862 29.700 0.270 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440