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 2a22_1_B DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSSST DFGDLVLLIG DLKIPYGAKE LPSNFRELLA TDKINYVLCT DATA SEQUENCE GNVCSQEYVE MLKNITKNVY IVSGDLDSAI FNPDPESNGV FPEYVVVQIG DATA SEQUENCE EFKIGLMHGN QVLPWDDPGS LEQWQRRLDC DILVTGHTHK LRVFEKNGKL DATA SEQUENCE FLNPGTATGA FSALTPDAPP SFMLMALQGN KVVLYVYDLR DGKTNVAMSE DATA SEQUENCE FSK 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -6 G C 0.000 174.900 174.900 0.000 0.000 0.946 -6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -5 L N 1.987 123.210 121.223 0.000 0.000 2.380 -5 L HA 0.614 4.955 4.340 0.001 0.000 0.273 -5 L C 0.515 177.385 176.870 0.000 0.000 1.138 -5 L CA -0.731 54.109 54.840 0.000 0.000 0.832 -5 L CB 1.583 43.642 42.059 0.000 0.000 1.124 -5 L HN 0.412 nan 8.230 nan 0.000 0.454 -4 V N 4.788 124.702 119.914 0.000 0.000 2.604 -4 V HA 0.598 4.719 4.120 0.001 0.000 0.305 -4 V C -2.331 173.763 176.094 -0.000 0.000 1.043 -4 V CA -1.851 60.449 62.300 0.000 0.000 0.888 -4 V CB 1.932 33.755 31.823 0.000 0.000 0.995 -4 V HN 0.588 nan 8.190 nan 0.000 0.429 -3 P HA 0.468 nan 4.420 nan 0.000 0.268 -3 P C -0.548 176.751 177.300 -0.001 0.000 1.205 -3 P CA -0.211 62.889 63.100 -0.001 0.000 0.771 -3 P CB 0.324 32.023 31.700 -0.001 0.000 0.858 -2 R N 1.720 122.220 120.500 -0.000 0.000 2.637 -2 R HA 0.478 4.818 4.340 0.001 0.000 0.446 -2 R C 0.316 176.616 176.300 -0.000 0.000 1.024 -2 R CA -0.140 55.961 56.100 0.000 0.000 1.080 -2 R CB 0.402 30.703 30.300 0.001 0.000 1.421 -2 R HN 0.848 nan 8.270 nan 0.000 0.593 -1 G N 0.795 109.594 108.800 -0.001 0.000 2.587 -1 G HA2 -0.074 3.887 3.960 0.001 0.000 0.686 -1 G HA3 -0.074 3.887 3.960 0.001 0.000 0.686 -1 G C -0.745 174.153 174.900 -0.003 0.000 1.236 -1 G CA -0.387 44.712 45.100 -0.002 0.000 0.820 -1 G HN 0.342 nan 8.290 nan 0.000 0.645 0 S N -1.419 114.278 115.700 -0.004 0.000 2.615 0 S HA 0.991 5.462 4.470 0.001 0.000 0.269 0 S C -0.424 174.170 174.600 -0.010 0.000 1.161 0 S CA 0.371 58.567 58.200 -0.007 0.000 0.817 0 S CB 1.715 64.909 63.200 -0.009 0.000 1.131 0 S HN 2.661 nan 8.310 nan 0.000 0.467 1 S N -0.117 115.575 115.700 -0.013 0.000 2.533 1 S HA 0.790 5.260 4.470 0.001 0.000 0.271 1 S C -1.240 173.342 174.600 -0.031 0.000 1.143 1 S CA -0.551 57.637 58.200 -0.020 0.000 0.891 1 S CB 1.667 64.862 63.200 -0.009 0.000 1.105 1 S HN 1.089 nan 8.310 nan 0.000 0.468 2 S N 1.397 117.063 115.700 -0.056 0.000 2.605 2 S HA 0.596 5.067 4.470 0.001 0.000 0.308 2 S C -0.743 173.776 174.600 -0.134 0.000 1.113 2 S CA -0.473 57.681 58.200 -0.075 0.000 1.049 2 S CB 1.122 64.277 63.200 -0.076 0.000 1.001 2 S HN 0.776 nan 8.310 nan 0.000 0.480 3 T N 4.469 118.965 114.554 -0.097 0.000 3.364 3 T HA 0.307 4.657 4.350 0.001 0.000 0.323 3 T C -1.148 173.468 174.700 -0.141 0.000 1.323 3 T CA -0.397 61.627 62.100 -0.127 0.000 1.073 3 T CB -0.300 68.607 68.868 0.065 0.000 1.150 3 T HN 0.414 nan 8.240 nan 0.000 0.727 4 D N 2.085 122.288 120.400 -0.328 0.000 2.469 4 D HA 0.404 5.044 4.640 0.001 0.000 0.251 4 D C -0.763 175.341 176.300 -0.328 0.000 1.173 4 D CA -0.281 53.602 54.000 -0.196 0.000 0.882 4 D CB 0.685 41.409 40.800 -0.126 0.000 1.129 4 D HN 0.333 nan 8.370 nan 0.000 0.549 5 F N 0.927 120.905 119.950 0.047 0.000 2.436 5 F HA 0.635 5.163 4.527 0.001 0.000 0.340 5 F C 1.175 177.017 175.800 0.070 0.000 1.113 5 F CA -0.719 57.316 58.000 0.059 0.000 1.022 5 F CB 2.098 41.138 39.000 0.066 0.000 1.128 5 F HN 0.238 nan 8.300 nan 0.000 0.466 6 G N 2.187 111.143 108.800 0.259 0.000 2.420 6 G HA2 0.469 4.430 3.960 0.001 0.000 0.331 6 G HA3 0.469 4.430 3.960 0.001 0.000 0.331 6 G C -1.454 173.588 174.900 0.237 0.000 1.168 6 G CA -0.620 44.605 45.100 0.209 0.000 0.936 6 G HN 0.491 nan 8.290 nan 0.000 0.479 7 D N 0.086 120.608 120.400 0.203 0.000 2.228 7 D HA 0.420 5.061 4.640 0.001 0.000 0.247 7 D C -0.912 175.494 176.300 0.177 0.000 0.995 7 D CA -0.290 53.840 54.000 0.216 0.000 0.903 7 D CB 2.881 43.794 40.800 0.188 0.000 1.205 7 D HN 0.186 nan 8.370 nan 0.000 0.459 8 L N 1.881 123.222 121.223 0.197 0.000 2.372 8 L HA 0.313 4.654 4.340 0.001 0.000 0.274 8 L C -1.379 175.600 176.870 0.181 0.000 0.988 8 L CA -0.652 54.282 54.840 0.156 0.000 0.833 8 L CB 1.685 43.813 42.059 0.115 0.000 1.236 8 L HN 0.082 nan 8.230 nan 0.000 0.410 9 V N 5.762 125.765 119.914 0.148 0.000 2.357 9 V HA 0.383 4.503 4.120 0.001 0.000 0.284 9 V C -0.108 176.064 176.094 0.129 0.000 1.018 9 V CA -0.708 61.680 62.300 0.148 0.000 0.841 9 V CB 1.379 33.235 31.823 0.056 0.000 0.991 9 V HN 0.668 nan 8.190 nan 0.000 0.437 10 L N 7.159 128.457 121.223 0.125 0.000 2.360 10 L HA 0.472 4.813 4.340 0.001 0.000 0.276 10 L C -0.493 176.439 176.870 0.103 0.000 1.121 10 L CA 0.497 55.404 54.840 0.111 0.000 0.845 10 L CB 0.453 42.535 42.059 0.038 0.000 1.143 10 L HN 0.533 nan 8.230 nan 0.000 0.452 11 L N 7.421 128.719 121.223 0.125 0.000 2.305 11 L HA 0.637 4.978 4.340 0.001 0.000 0.284 11 L C -0.419 176.520 176.870 0.115 0.000 1.013 11 L CA -0.362 54.533 54.840 0.092 0.000 0.819 11 L CB 1.522 43.620 42.059 0.065 0.000 1.227 11 L HN 0.668 nan 8.230 nan 0.000 0.417 12 I N 1.557 122.170 120.570 0.071 0.000 2.908 12 I HA 0.824 4.995 4.170 0.001 0.000 0.300 12 I C -0.554 175.580 176.117 0.029 0.000 1.385 12 I CA -0.055 61.283 61.300 0.063 0.000 1.004 12 I CB 2.403 40.410 38.000 0.012 0.000 1.309 12 I HN 0.700 nan 8.210 nan 0.000 0.449 13 G N 2.965 111.776 108.800 0.018 0.000 2.335 13 G HA2 0.211 4.172 3.960 0.001 0.000 0.291 13 G HA3 0.211 4.172 3.960 0.001 0.000 0.291 13 G C -1.427 173.454 174.900 -0.031 0.000 1.261 13 G CA -0.167 44.933 45.100 0.000 0.000 0.871 13 G HN 0.617 nan 8.290 nan 0.000 0.491 14 D N -0.432 119.965 120.400 -0.005 0.000 2.686 14 D HA -0.138 4.503 4.640 0.001 0.000 0.235 14 D C 1.625 177.858 176.300 -0.111 0.000 1.160 14 D CA 0.783 54.760 54.000 -0.038 0.000 0.645 14 D CB -0.490 40.209 40.800 -0.168 0.000 1.039 14 D HN 0.211 nan 8.370 nan 0.000 0.423 15 L N 0.222 121.406 121.223 -0.065 0.000 2.072 15 L HA -0.038 4.303 4.340 0.001 0.000 0.205 15 L C 1.571 178.401 176.870 -0.067 0.000 1.079 15 L CA 1.335 56.115 54.840 -0.099 0.000 0.752 15 L CB -0.355 41.619 42.059 -0.143 0.000 0.906 15 L HN 0.175 nan 8.230 nan 0.000 0.436 16 K N 0.301 120.694 120.400 -0.012 0.000 3.077 16 K HA -0.207 4.114 4.320 0.001 0.000 0.264 16 K C -0.356 176.253 176.600 0.015 0.000 1.008 16 K CA 0.355 56.665 56.287 0.039 0.000 0.740 16 K CB -1.947 30.611 32.500 0.098 0.000 1.273 16 K HN 0.290 nan 8.250 nan 0.000 0.477 17 I N 1.344 121.882 120.570 -0.053 0.000 2.365 17 I HA 0.120 4.291 4.170 0.001 0.000 0.291 17 I C -1.004 175.123 176.117 0.016 0.000 1.004 17 I CA -2.137 59.107 61.300 -0.092 0.000 1.311 17 I CB 1.130 38.937 38.000 -0.323 0.000 1.401 17 I HN -0.053 nan 8.210 nan 0.000 0.491 18 P HA 0.058 nan 4.420 nan 0.000 0.267 18 P C 0.962 178.192 177.300 -0.117 0.000 1.289 18 P CA 0.426 63.474 63.100 -0.087 0.000 0.866 18 P CB 0.219 31.831 31.700 -0.148 0.000 1.309 19 Y N 0.919 121.220 120.300 0.002 0.000 2.242 19 Y HA 0.022 4.573 4.550 0.001 0.000 0.291 19 Y C 2.743 178.653 175.900 0.016 0.000 1.137 19 Y CA 2.128 60.234 58.100 0.011 0.000 1.181 19 Y CB -0.844 37.627 38.460 0.018 0.000 0.989 19 Y HN 0.019 nan 8.280 nan 0.000 0.527 20 G N -1.255 107.642 108.800 0.161 0.000 2.662 20 G HA2 0.421 4.382 3.960 0.001 0.000 0.212 20 G HA3 0.421 4.382 3.960 0.001 0.000 0.212 20 G C 0.013 174.950 174.900 0.061 0.000 1.141 20 G CA 0.631 45.807 45.100 0.127 0.000 0.797 20 G HN 0.361 nan 8.290 nan 0.000 0.531 21 A N -0.535 122.289 122.820 0.006 0.000 2.597 21 A HA 0.593 4.914 4.320 0.001 0.000 0.292 21 A C 0.432 177.966 177.584 -0.084 0.000 1.057 21 A CA 0.094 52.107 52.037 -0.040 0.000 0.674 21 A CB 0.801 19.768 19.000 -0.054 0.000 1.278 21 A HN 0.145 nan 8.150 nan 0.000 0.416 22 K N 0.207 120.557 120.400 -0.083 0.000 2.334 22 K HA 0.301 4.622 4.320 0.001 0.000 0.195 22 K C 0.318 176.863 176.600 -0.091 0.000 1.045 22 K CA 1.168 57.409 56.287 -0.077 0.000 1.004 22 K CB 0.285 32.759 32.500 -0.044 0.000 0.837 22 K HN 0.821 nan 8.250 nan 0.000 0.510 23 E N 0.383 120.507 120.200 -0.128 0.000 2.439 23 E HA 0.255 4.606 4.350 0.001 0.000 0.279 23 E C -1.308 175.216 176.600 -0.126 0.000 1.077 23 E CA -1.000 55.341 56.400 -0.097 0.000 0.849 23 E CB 0.701 30.419 29.700 0.029 0.000 1.408 23 E HN -0.010 nan 8.360 nan 0.000 0.457 24 L N 0.907 122.103 121.223 -0.046 0.000 2.418 24 L HA 0.421 4.761 4.340 0.001 0.000 0.265 24 L C -2.091 174.741 176.870 -0.064 0.000 1.143 24 L CA -1.987 52.837 54.840 -0.027 0.000 0.809 24 L CB 0.399 42.505 42.059 0.078 0.000 1.124 24 L HN 0.431 nan 8.230 nan 0.000 0.456 25 P HA -0.002 nan 4.420 nan 0.000 0.265 25 P C 0.442 177.670 177.300 -0.121 0.000 1.193 25 P CA -0.107 62.836 63.100 -0.263 0.000 0.765 25 P CB 0.726 32.043 31.700 -0.639 0.000 0.823 26 S N 2.366 118.027 115.700 -0.064 0.000 2.383 26 S HA -0.261 4.210 4.470 0.001 0.000 0.229 26 S C 1.415 176.034 174.600 0.031 0.000 1.030 26 S CA 1.395 59.592 58.200 -0.005 0.000 1.002 26 S CB -1.238 61.958 63.200 -0.006 0.000 0.829 26 S HN 0.476 nan 8.310 nan 0.000 0.467 27 N N 0.943 119.647 118.700 0.008 0.000 2.247 27 N HA -0.120 4.621 4.740 0.001 0.000 0.189 27 N C 0.822 176.515 175.510 0.305 0.000 1.009 27 N CA 1.497 54.608 53.050 0.101 0.000 0.872 27 N CB -0.372 38.147 38.487 0.054 0.000 0.980 27 N HN 0.427 nan 8.380 nan 0.000 0.436 28 F N 1.262 121.233 119.950 0.036 0.000 2.776 28 F HA 0.184 4.712 4.527 0.001 0.000 0.300 28 F C 2.297 178.049 175.800 -0.081 0.000 1.116 28 F CA -0.435 57.572 58.000 0.011 0.000 1.375 28 F CB -0.658 38.345 39.000 0.005 0.000 1.109 28 F HN -0.031 nan 8.300 nan 0.000 0.585 29 R N 1.052 121.629 120.500 0.128 0.000 2.097 29 R HA -0.223 4.118 4.340 0.001 0.000 0.236 29 R C 1.785 178.081 176.300 -0.007 0.000 1.135 29 R CA 2.341 58.464 56.100 0.038 0.000 0.934 29 R CB -0.160 30.158 30.300 0.031 0.000 0.846 29 R HN 0.108 nan 8.270 nan 0.000 0.431 30 E N 0.275 120.480 120.200 0.008 0.000 2.106 30 E HA -0.140 4.210 4.350 0.001 0.000 0.192 30 E C 1.847 178.417 176.600 -0.049 0.000 0.984 30 E CA 0.771 57.162 56.400 -0.014 0.000 0.806 30 E CB -0.099 29.604 29.700 0.005 0.000 0.750 30 E HN 0.179 nan 8.360 nan 0.000 0.458 31 L N 0.100 121.286 121.223 -0.062 0.000 2.042 31 L HA -0.122 4.219 4.340 0.001 0.000 0.210 31 L C 1.803 178.540 176.870 -0.222 0.000 1.076 31 L CA 1.645 56.397 54.840 -0.146 0.000 0.749 31 L CB -0.620 41.336 42.059 -0.172 0.000 0.893 31 L HN 0.222 nan 8.230 nan 0.000 0.432 32 L N -1.352 119.711 121.223 -0.267 0.000 2.599 32 L HA 0.050 4.390 4.340 0.001 0.000 0.230 32 L C 1.824 178.597 176.870 -0.161 0.000 1.141 32 L CA 0.422 55.082 54.840 -0.299 0.000 0.877 32 L CB -0.442 41.411 42.059 -0.343 0.000 1.009 32 L HN 0.188 nan 8.230 nan 0.000 0.447 33 A N -0.924 121.829 122.820 -0.111 0.000 2.390 33 A HA 0.068 4.389 4.320 0.001 0.000 0.232 33 A C 1.137 178.684 177.584 -0.061 0.000 1.233 33 A CA 0.009 52.001 52.037 -0.074 0.000 0.907 33 A CB -0.178 18.790 19.000 -0.053 0.000 0.967 33 A HN 0.256 nan 8.150 nan 0.000 0.512 34 T N -0.412 114.100 114.554 -0.069 0.000 2.871 34 T HA 0.018 4.368 4.350 0.001 0.000 0.296 34 T C 0.551 175.230 174.700 -0.036 0.000 0.998 34 T CA 0.295 62.366 62.100 -0.049 0.000 1.162 34 T CB 0.159 68.995 68.868 -0.054 0.000 0.947 34 T HN 0.250 nan 8.240 nan 0.000 0.536 35 D N 3.187 123.573 120.400 -0.025 0.000 2.218 35 D HA -0.049 4.592 4.640 0.001 0.000 0.204 35 D C 1.826 178.122 176.300 -0.006 0.000 0.976 35 D CA 0.996 54.986 54.000 -0.017 0.000 0.853 35 D CB 0.220 41.014 40.800 -0.011 0.000 0.939 35 D HN 0.603 nan 8.370 nan 0.000 0.481 36 K N 0.188 120.588 120.400 0.000 0.000 2.366 36 K HA 0.032 4.353 4.320 0.001 0.000 0.198 36 K C 0.703 177.324 176.600 0.036 0.000 1.044 36 K CA -0.023 56.278 56.287 0.022 0.000 0.973 36 K CB 0.251 32.764 32.500 0.022 0.000 0.767 36 K HN 0.253 nan 8.250 nan 0.000 0.475 37 I N 3.950 124.531 120.570 0.018 0.000 2.664 37 I HA -0.138 4.032 4.170 0.001 0.000 0.284 37 I C 1.153 177.283 176.117 0.022 0.000 1.154 37 I CA 0.141 61.462 61.300 0.034 0.000 1.402 37 I CB 0.146 38.149 38.000 0.006 0.000 1.395 37 I HN 0.165 nan 8.210 nan 0.000 0.545 38 N N 5.840 124.576 118.700 0.059 0.000 2.184 38 N HA 0.019 4.759 4.740 0.001 0.000 0.206 38 N C -0.645 174.694 175.510 -0.286 0.000 1.151 38 N CA -0.039 52.967 53.050 -0.074 0.000 0.878 38 N CB 0.453 38.910 38.487 -0.049 0.000 1.014 38 N HN 0.453 nan 8.380 nan 0.000 0.512 39 Y N -0.359 119.975 120.300 0.057 0.000 2.504 39 Y HA 0.559 5.110 4.550 0.001 0.000 0.344 39 Y C -0.763 175.180 175.900 0.073 0.000 1.023 39 Y CA -1.056 57.097 58.100 0.088 0.000 1.020 39 Y CB 2.505 41.027 38.460 0.104 0.000 1.282 39 Y HN -0.290 nan 8.280 nan 0.000 0.454 40 V N 4.663 124.721 119.914 0.240 0.000 2.487 40 V HA 0.466 4.587 4.120 0.001 0.000 0.298 40 V C -0.679 175.541 176.094 0.211 0.000 1.028 40 V CA -0.845 61.549 62.300 0.156 0.000 0.860 40 V CB 1.740 33.599 31.823 0.060 0.000 0.991 40 V HN 0.561 nan 8.190 nan 0.000 0.427 41 L N 4.586 125.898 121.223 0.149 0.000 2.316 41 L HA 0.495 4.835 4.340 0.001 0.000 0.280 41 L C -0.441 176.472 176.870 0.071 0.000 1.006 41 L CA -0.200 54.715 54.840 0.126 0.000 0.836 41 L CB 1.566 43.664 42.059 0.066 0.000 1.221 41 L HN 0.713 nan 8.230 nan 0.000 0.418 42 C N 2.630 121.964 119.300 0.057 0.000 2.281 42 C HA 0.346 4.807 4.460 0.001 0.000 0.325 42 C C 1.730 176.724 174.990 0.007 0.000 1.282 42 C CA -0.287 58.737 59.018 0.010 0.000 1.640 42 C CB 0.614 28.329 27.740 -0.040 0.000 2.288 42 C HN 0.952 nan 8.230 nan 0.000 0.507 43 T N 2.267 116.835 114.554 0.023 0.000 3.160 43 T HA 0.439 4.790 4.350 0.001 0.000 0.257 43 T C 0.965 175.757 174.700 0.154 0.000 1.147 43 T CA 0.780 62.913 62.100 0.055 0.000 1.064 43 T CB -0.456 68.431 68.868 0.031 0.000 0.949 43 T HN 2.067 nan 8.240 nan 0.000 0.526 44 G N 1.487 110.321 108.800 0.057 0.000 2.566 44 G HA2 0.008 3.969 3.960 0.001 0.000 0.599 44 G HA3 0.008 3.969 3.960 0.001 0.000 0.599 44 G C -0.436 174.472 174.900 0.013 0.000 1.292 44 G CA -0.596 44.501 45.100 -0.005 0.000 0.922 44 G HN 0.478 nan 8.290 nan 0.000 0.514 45 N N -1.884 116.757 118.700 -0.098 0.000 2.738 45 N HA -0.173 4.567 4.740 0.001 0.000 0.249 45 N C 1.416 176.915 175.510 -0.018 0.000 1.047 45 N CA 1.262 54.289 53.050 -0.038 0.000 0.707 45 N CB -1.223 37.307 38.487 0.073 0.000 0.937 45 N HN 1.226 nan 8.380 nan 0.000 0.545 46 V N -1.474 118.410 119.914 -0.050 0.000 2.346 46 V HA -0.226 3.895 4.120 0.001 0.000 0.244 46 V C 1.902 177.996 176.094 -0.000 0.000 1.037 46 V CA 1.607 63.885 62.300 -0.037 0.000 1.029 46 V CB -0.373 31.409 31.823 -0.067 0.000 0.663 46 V HN 0.726 nan 8.190 nan 0.000 0.454 47 C N -0.483 118.827 119.300 0.017 0.000 5.861 47 C HA -0.183 4.278 4.460 0.001 0.000 0.322 47 C C 1.320 176.368 174.990 0.097 0.000 2.387 47 C CA 0.736 59.789 59.018 0.058 0.000 2.147 47 C CB -2.078 25.701 27.740 0.065 0.000 3.177 47 C HN 0.680 nan 8.230 nan 0.000 0.298 48 S N -0.386 115.379 115.700 0.107 0.000 2.478 48 S HA 0.574 5.045 4.470 0.001 0.000 0.312 48 S C 0.242 174.944 174.600 0.171 0.000 1.094 48 S CA 0.158 58.450 58.200 0.155 0.000 1.081 48 S CB 1.701 65.024 63.200 0.204 0.000 1.007 48 S HN 0.324 nan 8.310 nan 0.000 0.475 49 Q N 3.087 122.977 119.800 0.150 0.000 2.096 49 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 49 Q C 1.833 177.895 176.000 0.102 0.000 0.982 49 Q CA 2.533 58.422 55.803 0.144 0.000 0.850 49 Q CB -0.330 28.493 28.738 0.142 0.000 0.901 49 Q HN 0.946 nan 8.270 nan 0.000 0.422 50 E N -1.334 118.912 120.200 0.077 0.000 2.114 50 E HA -0.263 4.088 4.350 0.001 0.000 0.199 50 E C 1.451 177.963 176.600 -0.147 0.000 1.008 50 E CA 1.583 57.961 56.400 -0.038 0.000 0.810 50 E CB -0.223 29.449 29.700 -0.047 0.000 0.739 50 E HN 0.561 nan 8.360 nan 0.000 0.456 51 Y N -0.465 119.837 120.300 0.004 0.000 2.395 51 Y HA -0.078 4.473 4.550 0.001 0.000 0.293 51 Y C 2.231 178.113 175.900 -0.030 0.000 1.123 51 Y CA 0.500 58.591 58.100 -0.016 0.000 1.227 51 Y CB 0.072 38.520 38.460 -0.020 0.000 1.012 51 Y HN -0.050 nan 8.280 nan 0.000 0.552 52 V N 0.003 119.970 119.914 0.089 0.000 2.282 52 V HA -0.323 3.798 4.120 0.001 0.000 0.249 52 V C 2.051 178.153 176.094 0.012 0.000 1.057 52 V CA 2.286 64.603 62.300 0.028 0.000 1.032 52 V CB -0.379 31.499 31.823 0.092 0.000 0.645 52 V HN 0.292 nan 8.190 nan 0.000 0.447 53 E N -0.892 119.307 120.200 -0.001 0.000 2.152 53 E HA -0.142 4.209 4.350 0.001 0.000 0.192 53 E C 2.056 178.610 176.600 -0.077 0.000 0.983 53 E CA 0.690 57.071 56.400 -0.032 0.000 0.818 53 E CB -0.281 29.402 29.700 -0.028 0.000 0.758 53 E HN 0.413 nan 8.360 nan 0.000 0.467 54 M N 0.262 119.780 119.600 -0.136 0.000 2.080 54 M HA -0.189 4.292 4.480 0.001 0.000 0.260 54 M C 1.746 178.001 176.300 -0.074 0.000 1.068 54 M CA 1.634 56.842 55.300 -0.153 0.000 1.109 54 M CB -0.473 31.958 32.600 -0.282 0.000 1.342 54 M HN 0.190 nan 8.290 nan 0.000 0.405 55 L N 0.251 121.451 121.223 -0.038 0.000 1.994 55 L HA -0.244 4.097 4.340 0.001 0.000 0.208 55 L C 2.526 179.368 176.870 -0.046 0.000 1.071 55 L CA 1.422 56.240 54.840 -0.036 0.000 0.745 55 L CB -0.765 41.274 42.059 -0.032 0.000 0.892 55 L HN 0.282 nan 8.230 nan 0.000 0.431 56 K N -0.059 120.315 120.400 -0.042 0.000 2.209 56 K HA -0.203 4.118 4.320 0.001 0.000 0.204 56 K C 1.636 178.204 176.600 -0.053 0.000 1.048 56 K CA 1.524 57.784 56.287 -0.045 0.000 0.940 56 K CB -0.410 32.076 32.500 -0.025 0.000 0.729 56 K HN 0.252 nan 8.250 nan 0.000 0.451 57 N N 1.448 120.115 118.700 -0.055 0.000 2.494 57 N HA -0.022 4.719 4.740 0.001 0.000 0.182 57 N C 1.440 176.915 175.510 -0.059 0.000 1.076 57 N CA 0.292 53.307 53.050 -0.058 0.000 0.908 57 N CB 0.024 38.473 38.487 -0.063 0.000 0.967 57 N HN 0.121 nan 8.380 nan 0.000 0.449 58 I N -1.533 119.001 120.570 -0.061 0.000 2.226 58 I HA -0.124 4.047 4.170 0.001 0.000 0.245 58 I C 0.865 176.946 176.117 -0.060 0.000 1.100 58 I CA 0.915 62.178 61.300 -0.061 0.000 1.374 58 I CB -0.163 37.799 38.000 -0.063 0.000 1.057 58 I HN 0.159 nan 8.210 nan 0.000 0.413 59 T N -1.947 112.567 114.554 -0.067 0.000 2.733 59 T HA 0.106 4.457 4.350 0.001 0.000 0.312 59 T C 0.372 175.012 174.700 -0.100 0.000 1.590 59 T CA -0.714 61.338 62.100 -0.081 0.000 1.005 59 T CB 1.549 70.363 68.868 -0.089 0.000 1.528 59 T HN 0.112 nan 8.240 nan 0.000 0.496 60 K N 1.092 121.421 120.400 -0.119 0.000 2.026 60 K HA -0.004 4.317 4.320 0.001 0.000 0.208 60 K C 0.302 176.803 176.600 -0.166 0.000 1.048 60 K CA 1.410 57.621 56.287 -0.127 0.000 0.929 60 K CB -0.112 32.316 32.500 -0.120 0.000 0.713 60 K HN 0.447 nan 8.250 nan 0.000 0.439 61 N N 1.727 120.296 118.700 -0.219 0.000 2.663 61 N HA 0.106 4.847 4.740 0.001 0.000 0.250 61 N C -1.463 173.971 175.510 -0.125 0.000 1.129 61 N CA 0.031 52.944 53.050 -0.228 0.000 0.995 61 N CB 1.347 39.588 38.487 -0.410 0.000 1.324 61 N HN -0.052 nan 8.380 nan 0.000 0.512 62 V N 2.934 122.694 119.914 -0.256 0.000 2.483 62 V HA 0.369 4.490 4.120 0.001 0.000 0.297 62 V C -0.864 175.050 176.094 -0.300 0.000 1.027 62 V CA -0.749 61.466 62.300 -0.141 0.000 0.855 62 V CB 0.862 32.628 31.823 -0.095 0.000 0.995 62 V HN 0.354 nan 8.190 nan 0.000 0.424 63 Y N 4.900 125.235 120.300 0.057 0.000 2.364 63 Y HA 0.721 5.271 4.550 0.001 0.000 0.340 63 Y C -0.014 175.889 175.900 0.004 0.000 0.975 63 Y CA -0.667 57.469 58.100 0.060 0.000 1.089 63 Y CB 1.910 40.416 38.460 0.075 0.000 1.192 63 Y HN 0.455 nan 8.280 nan 0.000 0.454 64 I N 4.499 125.125 120.570 0.093 0.000 2.466 64 I HA 0.445 4.616 4.170 0.001 0.000 0.289 64 I C -0.671 175.428 176.117 -0.030 0.000 1.026 64 I CA -1.156 60.075 61.300 -0.115 0.000 1.078 64 I CB 1.661 39.319 38.000 -0.571 0.000 1.249 64 I HN 0.363 nan 8.210 nan 0.000 0.429 65 V N 2.074 121.967 119.914 -0.035 0.000 2.837 65 V HA 0.563 4.684 4.120 0.001 0.000 0.310 65 V C 0.300 176.354 176.094 -0.067 0.000 1.059 65 V CA -0.588 61.708 62.300 -0.007 0.000 1.004 65 V CB 1.662 33.466 31.823 -0.031 0.000 1.045 65 V HN 0.746 nan 8.190 nan 0.000 0.465 66 S N 1.845 117.526 115.700 -0.031 0.000 2.523 66 S HA 0.650 5.120 4.470 0.001 0.000 0.275 66 S C 0.388 174.857 174.600 -0.220 0.000 1.281 66 S CA 0.212 58.370 58.200 -0.070 0.000 1.050 66 S CB 0.170 63.380 63.200 0.016 0.000 0.937 66 S HN 1.506 nan 8.310 nan 0.000 0.492 67 G N 2.103 110.672 108.800 -0.385 0.000 2.568 67 G HA2 0.281 4.242 3.960 0.001 0.000 0.293 67 G HA3 0.281 4.242 3.960 0.001 0.000 0.293 67 G C 0.470 175.071 174.900 -0.499 0.000 1.347 67 G CA -0.160 44.376 45.100 -0.939 0.000 1.039 67 G HN 0.793 nan 8.290 nan 0.000 0.523 68 D N -1.222 118.909 120.400 -0.448 0.000 2.317 68 D HA -0.067 4.574 4.640 0.001 0.000 0.211 68 D C 1.624 177.877 176.300 -0.077 0.000 0.966 68 D CA 0.508 54.427 54.000 -0.135 0.000 0.876 68 D CB 0.104 40.902 40.800 -0.003 0.000 0.927 68 D HN 0.249 nan 8.370 nan 0.000 0.519 69 L N 0.288 121.453 121.223 -0.097 0.000 2.818 69 L HA 0.201 4.542 4.340 0.001 0.000 0.243 69 L C 0.447 177.297 176.870 -0.033 0.000 1.185 69 L CA -0.089 54.725 54.840 -0.043 0.000 0.988 69 L CB 0.430 42.480 42.059 -0.015 0.000 1.292 69 L HN -0.268 nan 8.230 nan 0.000 0.519 70 D N -0.410 119.960 120.400 -0.050 0.000 2.460 70 D HA 0.023 4.664 4.640 0.001 0.000 0.229 70 D C 1.847 178.172 176.300 0.041 0.000 1.170 70 D CA 0.273 54.268 54.000 -0.008 0.000 0.827 70 D CB 0.605 41.386 40.800 -0.032 0.000 0.973 70 D HN 0.225 nan 8.370 nan 0.000 0.496 71 S N -0.353 115.365 115.700 0.031 0.000 2.423 71 S HA -0.082 4.388 4.470 0.001 0.000 0.231 71 S C 1.938 176.582 174.600 0.073 0.000 1.014 71 S CA 0.649 58.877 58.200 0.047 0.000 0.965 71 S CB 0.087 63.302 63.200 0.026 0.000 0.785 71 S HN 0.172 nan 8.310 nan 0.000 0.495 72 A N 1.433 124.300 122.820 0.078 0.000 2.238 72 A HA 0.451 4.771 4.320 0.001 0.000 0.208 72 A C 0.994 178.661 177.584 0.138 0.000 1.177 72 A CA -0.050 52.046 52.037 0.098 0.000 0.804 72 A CB -0.737 18.322 19.000 0.100 0.000 0.823 72 A HN 0.831 nan 8.150 nan 0.000 0.482 73 I N -4.379 116.289 120.570 0.164 0.000 2.460 73 I HA 0.764 4.935 4.170 0.001 0.000 0.298 73 I C -0.716 175.584 176.117 0.306 0.000 0.989 73 I CA -1.052 60.391 61.300 0.238 0.000 1.173 73 I CB 1.513 39.654 38.000 0.234 0.000 1.338 73 I HN 0.043 nan 8.210 nan 0.000 0.456 74 F N 5.698 125.732 119.950 0.140 0.000 2.482 74 F HA 0.494 5.022 4.527 0.001 0.000 0.331 74 F C -0.526 175.232 175.800 -0.070 0.000 1.115 74 F CA -0.824 57.192 58.000 0.027 0.000 0.955 74 F CB 1.300 40.306 39.000 0.009 0.000 1.136 74 F HN 0.635 nan 8.300 nan 0.000 0.452 75 N N 7.923 125.998 118.700 -1.041 0.000 2.406 75 N HA 0.321 5.061 4.740 0.001 0.000 0.251 75 N C -2.043 172.555 175.510 -1.520 0.000 1.069 75 N CA -2.561 49.604 53.050 -1.475 0.000 0.947 75 N CB 1.274 38.734 38.487 -1.711 0.000 1.111 75 N HN 0.379 nan 8.380 nan 0.000 0.497 76 P HA -0.031 nan 4.420 nan 0.000 0.231 76 P C -0.256 176.819 177.300 -0.375 0.000 1.168 76 P CA 0.115 62.802 63.100 -0.688 0.000 0.779 76 P CB 0.055 31.650 31.700 -0.174 0.000 0.844 77 D N 2.077 122.251 120.400 -0.377 0.000 3.061 77 D HA -0.114 4.527 4.640 0.001 0.000 0.226 77 D C -1.291 174.916 176.300 -0.155 0.000 1.168 77 D CA -0.528 53.336 54.000 -0.227 0.000 0.822 77 D CB 0.554 41.210 40.800 -0.240 0.000 1.152 77 D HN 0.107 nan 8.370 nan 0.000 0.555 78 P HA -0.067 nan 4.420 nan 0.000 0.225 78 P C 0.534 177.810 177.300 -0.040 0.000 1.148 78 P CA 0.794 63.869 63.100 -0.042 0.000 0.779 78 P CB 0.350 32.035 31.700 -0.025 0.000 0.780 79 E N -1.131 119.036 120.200 -0.055 0.000 2.481 79 E HA 0.057 4.408 4.350 0.001 0.000 0.198 79 E C 0.952 177.524 176.600 -0.046 0.000 1.027 79 E CA -0.087 56.290 56.400 -0.039 0.000 0.900 79 E CB 0.212 29.895 29.700 -0.030 0.000 0.993 79 E HN 0.245 nan 8.360 nan 0.000 0.482 80 S N -0.141 115.512 115.700 -0.078 0.000 2.841 80 S HA 0.253 4.723 4.470 0.001 0.000 0.274 80 S C 0.128 174.685 174.600 -0.072 0.000 1.044 80 S CA -0.565 57.589 58.200 -0.077 0.000 0.952 80 S CB 0.356 63.494 63.200 -0.104 0.000 1.331 80 S HN 0.075 nan 8.310 nan 0.000 0.610 81 N N -0.653 118.002 118.700 -0.074 0.000 2.467 81 N HA 0.394 5.135 4.740 0.001 0.000 0.278 81 N C 0.844 176.338 175.510 -0.026 0.000 1.306 81 N CA 0.004 53.037 53.050 -0.029 0.000 0.905 81 N CB 0.157 38.641 38.487 -0.005 0.000 1.236 81 N HN 1.359 nan 8.380 nan 0.000 0.509 82 G N -1.262 107.461 108.800 -0.128 0.000 2.179 82 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 82 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 82 G C -0.398 174.367 174.900 -0.225 0.000 0.977 82 G CA 0.436 45.444 45.100 -0.154 0.000 0.641 82 G HN 0.526 nan 8.290 nan 0.000 0.533 83 V N 0.811 120.597 119.914 -0.213 0.000 2.628 83 V HA 0.786 4.907 4.120 0.001 0.000 0.306 83 V C 0.149 176.088 176.094 -0.259 0.000 1.045 83 V CA -1.363 60.838 62.300 -0.164 0.000 0.905 83 V CB 1.132 32.941 31.823 -0.024 0.000 0.997 83 V HN 0.211 nan 8.190 nan 0.000 0.436 84 F N 7.353 127.266 119.950 -0.061 0.000 2.459 84 F HA 0.387 4.914 4.527 0.001 0.000 0.346 84 F C -1.433 174.349 175.800 -0.029 0.000 1.128 84 F CA -1.375 56.594 58.000 -0.051 0.000 1.268 84 F CB 0.226 39.197 39.000 -0.049 0.000 1.161 84 F HN 0.383 nan 8.300 nan 0.000 0.583 85 P HA 0.116 nan 4.420 nan 0.000 0.274 85 P C -0.379 176.949 177.300 0.047 0.000 1.237 85 P CA -0.210 62.959 63.100 0.115 0.000 0.793 85 P CB 0.924 32.709 31.700 0.141 0.000 0.977 86 E N -0.343 119.835 120.200 -0.037 0.000 2.318 86 E HA -0.011 4.340 4.350 0.001 0.000 0.193 86 E C -0.255 175.989 176.600 -0.593 0.000 0.998 86 E CA 0.822 57.024 56.400 -0.331 0.000 0.859 86 E CB -0.044 29.382 29.700 -0.455 0.000 0.812 86 E HN 0.490 nan 8.360 nan 0.000 0.492 87 Y N -0.479 119.853 120.300 0.054 0.000 2.442 87 Y HA 0.453 5.004 4.550 0.001 0.000 0.344 87 Y C -0.482 175.455 175.900 0.061 0.000 0.976 87 Y CA -1.073 57.056 58.100 0.048 0.000 1.040 87 Y CB 1.853 40.351 38.460 0.063 0.000 1.228 87 Y HN -0.343 nan 8.280 nan 0.000 0.451 88 V N 3.845 123.864 119.914 0.176 0.000 2.638 88 V HA 0.611 4.732 4.120 0.001 0.000 0.306 88 V C -1.087 175.028 176.094 0.036 0.000 1.052 88 V CA -0.880 61.479 62.300 0.098 0.000 0.885 88 V CB 2.159 34.024 31.823 0.070 0.000 0.999 88 V HN 0.525 nan 8.190 nan 0.000 0.424 89 V N 5.022 124.934 119.914 -0.003 0.000 2.483 89 V HA 0.658 4.779 4.120 0.001 0.000 0.297 89 V C -0.593 175.432 176.094 -0.114 0.000 1.027 89 V CA -0.637 61.639 62.300 -0.041 0.000 0.855 89 V CB 1.887 33.713 31.823 0.005 0.000 0.995 89 V HN 0.614 nan 8.190 nan 0.000 0.424 90 V N 4.519 124.324 119.914 -0.181 0.000 2.760 90 V HA 0.612 4.733 4.120 0.001 0.000 0.309 90 V C -0.715 175.277 176.094 -0.169 0.000 1.077 90 V CA -0.537 61.618 62.300 -0.242 0.000 0.910 90 V CB 2.309 33.802 31.823 -0.551 0.000 1.008 90 V HN 0.979 nan 8.190 nan 0.000 0.424 91 Q N 5.268 124.999 119.800 -0.114 0.000 2.314 91 Q HA 0.581 4.922 4.340 0.001 0.000 0.257 91 Q C -1.149 174.773 176.000 -0.130 0.000 0.975 91 Q CA 0.324 56.076 55.803 -0.085 0.000 0.933 91 Q CB 0.836 29.547 28.738 -0.045 0.000 1.195 91 Q HN 0.700 nan 8.270 nan 0.000 0.426 92 I N 4.858 125.341 120.570 -0.144 0.000 2.439 92 I HA 0.512 4.682 4.170 0.001 0.000 0.285 92 I C 0.911 177.008 176.117 -0.034 0.000 1.021 92 I CA -0.422 60.736 61.300 -0.237 0.000 1.091 92 I CB 1.336 39.014 38.000 -0.536 0.000 1.242 92 I HN 0.903 nan 8.210 nan 0.000 0.439 93 G N 5.769 114.562 108.800 -0.012 0.000 2.622 93 G HA2 -0.280 3.680 3.960 0.001 0.000 0.307 93 G HA3 -0.280 3.680 3.960 0.001 0.000 0.307 93 G C 0.652 175.550 174.900 -0.002 0.000 1.226 93 G CA 0.237 45.363 45.100 0.044 0.000 0.997 93 G HN 0.610 nan 8.290 nan 0.000 0.551 94 E N 0.637 120.809 120.200 -0.048 0.000 2.489 94 E HA 0.262 4.613 4.350 0.001 0.000 0.193 94 E C 0.225 176.554 176.600 -0.451 0.000 1.057 94 E CA 0.312 56.540 56.400 -0.287 0.000 0.866 94 E CB 0.073 29.500 29.700 -0.454 0.000 0.916 94 E HN 0.322 nan 8.360 nan 0.000 0.500 95 F N 0.854 120.757 119.950 -0.079 0.000 2.458 95 F HA 0.332 4.860 4.527 0.002 0.000 0.336 95 F C 0.713 176.444 175.800 -0.116 0.000 1.114 95 F CA -0.969 56.973 58.000 -0.097 0.000 0.987 95 F CB 1.519 40.454 39.000 -0.108 0.000 1.130 95 F HN -0.399 nan 8.300 nan 0.000 0.458 96 K N 4.552 124.984 120.400 0.053 0.000 2.267 96 K HA 0.553 4.874 4.320 0.001 0.000 0.282 96 K C -1.087 175.504 176.600 -0.014 0.000 1.078 96 K CA -0.203 56.080 56.287 -0.008 0.000 0.903 96 K CB 0.412 32.897 32.500 -0.026 0.000 1.111 96 K HN 0.611 nan 8.250 nan 0.000 0.475 97 I N 3.460 123.994 120.570 -0.061 0.000 2.339 97 I HA 0.280 4.450 4.170 0.001 0.000 0.290 97 I C 0.600 176.666 176.117 -0.084 0.000 0.994 97 I CA -0.761 60.483 61.300 -0.093 0.000 1.191 97 I CB 1.912 39.830 38.000 -0.136 0.000 1.343 97 I HN 0.644 nan 8.210 nan 0.000 0.458 98 G N 6.362 115.128 108.800 -0.057 0.000 2.356 98 G HA2 0.589 4.550 3.960 0.001 0.000 0.298 98 G HA3 0.589 4.550 3.960 0.001 0.000 0.298 98 G C -1.281 173.614 174.900 -0.008 0.000 1.145 98 G CA -0.290 44.808 45.100 -0.004 0.000 0.850 98 G HN 0.408 nan 8.290 nan 0.000 0.487 99 L N 3.021 124.255 121.223 0.019 0.000 2.410 99 L HA 0.889 5.230 4.340 0.001 0.000 0.270 99 L C -0.231 176.651 176.870 0.020 0.000 0.983 99 L CA -0.843 54.002 54.840 0.008 0.000 0.822 99 L CB 1.712 43.770 42.059 -0.001 0.000 1.285 99 L HN 0.798 nan 8.230 nan 0.000 0.409 100 M N 1.433 121.017 119.600 -0.027 0.000 2.682 100 M HA 0.398 4.878 4.480 0.001 0.000 0.272 100 M C -0.397 175.843 176.300 -0.100 0.000 1.232 100 M CA -0.779 54.448 55.300 -0.123 0.000 0.849 100 M CB 1.561 34.046 32.600 -0.192 0.000 1.695 100 M HN 0.568 nan 8.290 nan 0.000 0.481 101 H N 1.021 119.958 119.070 -0.221 0.000 2.353 101 H HA 0.218 4.775 4.556 0.001 0.000 0.300 101 H C 1.355 176.618 175.328 -0.107 0.000 1.090 101 H CA 3.329 59.289 56.048 -0.147 0.000 1.327 101 H CB 0.198 29.862 29.762 -0.164 0.000 1.383 101 H HN 1.062 nan 8.280 nan 0.000 0.508 102 G N -0.487 108.149 108.800 -0.273 0.000 2.255 102 G HA2 -0.302 3.659 3.960 0.001 0.000 0.196 102 G HA3 -0.302 3.659 3.960 0.001 0.000 0.196 102 G C 1.192 175.971 174.900 -0.202 0.000 0.998 102 G CA 0.375 45.331 45.100 -0.241 0.000 0.656 102 G HN 0.647 nan 8.290 nan 0.000 0.490 103 N N 0.752 119.249 118.700 -0.339 0.000 2.453 103 N HA -0.082 4.659 4.740 0.001 0.000 0.183 103 N C 1.661 177.185 175.510 0.024 0.000 1.041 103 N CA 1.604 54.489 53.050 -0.275 0.000 0.900 103 N CB -0.192 38.074 38.487 -0.368 0.000 0.961 103 N HN 0.504 nan 8.380 nan 0.000 0.443 104 Q N 0.470 120.203 119.800 -0.111 0.000 2.311 104 Q HA 0.200 4.540 4.340 0.001 0.000 0.203 104 Q C 0.276 176.301 176.000 0.042 0.000 0.954 104 Q CA 0.222 55.957 55.803 -0.113 0.000 0.885 104 Q CB 0.318 28.707 28.738 -0.582 0.000 0.963 104 Q HN 0.160 nan 8.270 nan 0.000 0.471 105 V N 1.800 121.730 119.914 0.027 0.000 2.488 105 V HA 0.207 4.328 4.120 0.001 0.000 0.277 105 V C -0.238 175.953 176.094 0.163 0.000 1.046 105 V CA -0.078 62.330 62.300 0.180 0.000 0.986 105 V CB 0.614 32.528 31.823 0.152 0.000 0.989 105 V HN 0.211 nan 8.190 nan 0.000 0.475 106 L N 7.670 128.968 121.223 0.124 0.000 2.406 106 L HA 0.500 4.840 4.340 0.001 0.000 0.272 106 L C -2.181 174.671 176.870 -0.030 0.000 0.980 106 L CA -1.645 53.169 54.840 -0.044 0.000 0.831 106 L CB 2.624 44.664 42.059 -0.032 0.000 1.253 106 L HN 0.474 nan 8.230 nan 0.000 0.406 107 P HA -0.012 nan 4.420 nan 0.000 0.272 107 P C -0.706 176.563 177.300 -0.052 0.000 1.240 107 P CA -0.439 62.543 63.100 -0.196 0.000 0.791 107 P CB 0.462 32.079 31.700 -0.139 0.000 0.978 108 W N 0.792 122.116 121.300 0.040 0.000 2.314 108 W HA -0.054 4.607 4.660 0.001 0.000 0.339 108 W C 0.851 177.389 176.519 0.032 0.000 1.293 108 W CA 0.883 58.254 57.345 0.044 0.000 1.288 108 W CB -1.146 28.356 29.460 0.069 0.000 1.186 108 W HN 0.618 nan 8.180 nan 0.000 0.566 109 D N -0.479 120.084 120.400 0.271 0.000 3.059 109 D HA -0.250 4.391 4.640 0.001 0.000 0.213 109 D C -0.016 176.345 176.300 0.101 0.000 1.144 109 D CA 1.784 55.889 54.000 0.174 0.000 0.975 109 D CB -1.441 39.447 40.800 0.147 0.000 1.125 109 D HN 0.532 nan 8.370 nan 0.000 0.412 110 D N -0.160 120.291 120.400 0.086 0.000 2.434 110 D HA 0.102 4.743 4.640 0.001 0.000 0.252 110 D C -1.332 174.964 176.300 -0.007 0.000 1.185 110 D CA -1.127 52.881 54.000 0.014 0.000 0.886 110 D CB 1.113 41.923 40.800 0.016 0.000 1.148 110 D HN -0.037 nan 8.370 nan 0.000 0.483 111 P HA -0.070 nan 4.420 nan 0.000 0.215 111 P C 1.354 178.592 177.300 -0.104 0.000 1.153 111 P CA 1.161 64.165 63.100 -0.159 0.000 0.853 111 P CB 0.068 31.533 31.700 -0.391 0.000 0.788 112 G N -0.691 108.068 108.800 -0.068 0.000 2.421 112 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 112 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 112 G C 1.899 176.804 174.900 0.008 0.000 1.171 112 G CA 1.178 46.259 45.100 -0.032 0.000 0.775 112 G HN 0.324 nan 8.290 nan 0.000 0.543 113 S N -0.139 115.589 115.700 0.046 0.000 2.383 113 S HA 0.031 4.502 4.470 0.001 0.000 0.227 113 S C 2.456 177.215 174.600 0.264 0.000 1.026 113 S CA 0.912 59.195 58.200 0.138 0.000 0.981 113 S CB -0.262 63.039 63.200 0.169 0.000 0.818 113 S HN 0.324 nan 8.310 nan 0.000 0.472 114 L N 1.060 122.396 121.223 0.189 0.000 2.042 114 L HA -0.109 4.232 4.340 0.001 0.000 0.210 114 L C 2.752 179.793 176.870 0.284 0.000 1.076 114 L CA 1.858 56.837 54.840 0.232 0.000 0.749 114 L CB -0.490 41.605 42.059 0.060 0.000 0.893 114 L HN 0.459 nan 8.230 nan 0.000 0.432 115 E N -0.275 119.969 120.200 0.072 0.000 2.051 115 E HA -0.254 4.097 4.350 0.001 0.000 0.192 115 E C 2.213 178.922 176.600 0.181 0.000 0.991 115 E CA 1.105 57.623 56.400 0.197 0.000 0.799 115 E CB 0.057 29.807 29.700 0.082 0.000 0.748 115 E HN 0.489 nan 8.360 nan 0.000 0.449 116 Q N -0.564 119.285 119.800 0.082 0.000 2.077 116 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 116 Q C 1.925 177.884 176.000 -0.069 0.000 0.989 116 Q CA 2.027 57.802 55.803 -0.047 0.000 0.853 116 Q CB -0.320 28.320 28.738 -0.163 0.000 0.907 116 Q HN 0.478 nan 8.270 nan 0.000 0.418 117 W N 1.032 122.396 121.300 0.106 0.000 2.388 117 W HA -0.162 4.498 4.660 0.001 0.000 0.294 117 W C 2.608 179.197 176.519 0.118 0.000 1.212 117 W CA 0.802 58.214 57.345 0.113 0.000 1.271 117 W CB -0.126 29.421 29.460 0.145 0.000 1.126 117 W HN 0.248 nan 8.180 nan 0.000 0.535 118 Q N 1.392 121.422 119.800 0.384 0.000 2.096 118 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 118 Q C 1.958 178.038 176.000 0.134 0.000 0.982 118 Q CA 1.746 57.696 55.803 0.244 0.000 0.850 118 Q CB -0.382 28.534 28.738 0.296 0.000 0.901 118 Q HN 0.334 nan 8.270 nan 0.000 0.422 119 R N -0.312 120.253 120.500 0.109 0.000 2.075 119 R HA -0.055 4.286 4.340 0.001 0.000 0.232 119 R C 2.576 178.879 176.300 0.005 0.000 1.126 119 R CA 1.265 57.388 56.100 0.038 0.000 0.963 119 R CB -0.202 30.106 30.300 0.013 0.000 0.858 119 R HN 0.119 nan 8.270 nan 0.000 0.435 120 R N 0.763 121.251 120.500 -0.020 0.000 2.091 120 R HA -0.056 4.285 4.340 0.001 0.000 0.238 120 R C 1.903 178.210 176.300 0.011 0.000 1.136 120 R CA 1.303 57.362 56.100 -0.068 0.000 0.959 120 R CB -0.185 29.985 30.300 -0.217 0.000 0.856 120 R HN 0.180 nan 8.270 nan 0.000 0.437 121 L N -0.046 121.233 121.223 0.092 0.000 2.558 121 L HA 0.049 4.390 4.340 0.001 0.000 0.225 121 L C 0.083 176.976 176.870 0.040 0.000 1.128 121 L CA 0.114 55.005 54.840 0.085 0.000 0.868 121 L CB -0.297 41.849 42.059 0.145 0.000 1.006 121 L HN 0.310 nan 8.230 nan 0.000 0.454 122 D N 1.072 121.488 120.400 0.027 0.000 2.735 122 D HA -0.195 4.446 4.640 0.001 0.000 0.235 122 D C -0.188 176.111 176.300 -0.003 0.000 1.175 122 D CA 0.540 54.544 54.000 0.007 0.000 0.683 122 D CB -0.855 39.943 40.800 -0.004 0.000 1.008 122 D HN 0.461 nan 8.370 nan 0.000 0.416 123 C N -1.080 118.216 119.300 -0.006 0.000 2.595 123 C HA 0.732 5.193 4.460 0.001 0.000 0.338 123 C C 1.459 176.411 174.990 -0.063 0.000 1.219 123 C CA -0.741 58.258 59.018 -0.031 0.000 1.811 123 C CB 2.066 29.785 27.740 -0.035 0.000 2.313 123 C HN 0.238 nan 8.230 nan 0.000 0.499 124 D N 0.360 120.731 120.400 -0.048 0.000 2.240 124 D HA 0.192 4.832 4.640 0.001 0.000 0.206 124 D C 0.324 176.534 176.300 -0.151 0.000 0.963 124 D CA 1.324 55.303 54.000 -0.035 0.000 0.863 124 D CB 0.289 41.166 40.800 0.129 0.000 0.973 124 D HN 0.630 nan 8.370 nan 0.000 0.501 125 I N 1.140 121.598 120.570 -0.186 0.000 2.499 125 I HA 0.226 4.396 4.170 0.001 0.000 0.288 125 I C -1.225 174.720 176.117 -0.286 0.000 1.048 125 I CA -1.000 60.109 61.300 -0.319 0.000 1.062 125 I CB 2.839 40.673 38.000 -0.277 0.000 1.238 125 I HN -0.243 nan 8.210 nan 0.000 0.426 126 L N 8.113 129.107 121.223 -0.382 0.000 2.305 126 L HA 0.596 4.936 4.340 0.001 0.000 0.284 126 L C -0.920 175.883 176.870 -0.111 0.000 1.013 126 L CA -0.374 54.359 54.840 -0.178 0.000 0.819 126 L CB 1.609 43.630 42.059 -0.065 0.000 1.227 126 L HN 0.329 nan 8.230 nan 0.000 0.417 127 V N 4.230 124.105 119.914 -0.065 0.000 2.347 127 V HA 0.711 4.832 4.120 0.001 0.000 0.280 127 V C 0.254 176.338 176.094 -0.017 0.000 1.021 127 V CA -0.123 62.149 62.300 -0.046 0.000 0.847 127 V CB 1.229 33.021 31.823 -0.051 0.000 0.990 127 V HN 0.912 nan 8.190 nan 0.000 0.444 128 T N 1.630 116.179 114.554 -0.008 0.000 2.901 128 T HA 0.901 5.251 4.350 0.001 0.000 0.293 128 T C 0.161 174.831 174.700 -0.049 0.000 1.084 128 T CA 0.026 62.106 62.100 -0.033 0.000 1.008 128 T CB 2.364 71.221 68.868 -0.018 0.000 1.170 128 T HN 0.749 nan 8.240 nan 0.000 0.509 129 G N -0.735 107.989 108.800 -0.126 0.000 3.359 129 G HA2 0.492 4.453 3.960 0.001 0.000 0.187 129 G HA3 0.492 4.453 3.960 0.001 0.000 0.187 129 G C 0.372 175.138 174.900 -0.223 0.000 1.294 129 G CA 0.896 45.913 45.100 -0.140 0.000 0.769 129 G HN 1.314 nan 8.290 nan 0.000 0.733 130 H N -1.406 117.362 119.070 -0.503 0.000 4.912 130 H HA -0.324 4.233 4.556 0.001 0.000 0.078 130 H C 1.951 177.091 175.328 -0.312 0.000 0.572 130 H CA 3.974 59.693 56.048 -0.549 0.000 1.083 130 H CB -1.481 27.818 29.762 -0.772 0.000 0.482 130 H HN 0.733 nan 8.280 nan 0.000 0.736 131 T N -3.009 111.374 114.554 -0.285 0.000 3.067 131 T HA 0.064 4.415 4.350 0.001 0.000 0.257 131 T C 0.872 175.488 174.700 -0.140 0.000 1.105 131 T CA 0.961 62.877 62.100 -0.308 0.000 1.104 131 T CB -0.260 68.535 68.868 -0.121 0.000 0.925 131 T HN 0.833 nan 8.240 nan 0.000 0.498 132 H N -0.401 118.537 119.070 -0.219 0.000 3.080 132 H HA -0.115 4.442 4.556 0.001 0.000 0.254 132 H C -0.057 175.220 175.328 -0.086 0.000 1.179 132 H CA 0.583 56.545 56.048 -0.144 0.000 1.144 132 H CB -0.965 28.688 29.762 -0.182 0.000 1.261 132 H HN 0.311 nan 8.280 nan 0.000 0.333 133 K N 1.838 122.260 120.400 0.036 0.000 2.354 133 K HA 0.276 4.597 4.320 0.001 0.000 0.257 133 K C -0.621 176.003 176.600 0.040 0.000 1.062 133 K CA -0.704 55.602 56.287 0.032 0.000 0.971 133 K CB 0.346 32.863 32.500 0.029 0.000 1.305 133 K HN 0.179 nan 8.250 nan 0.000 0.449 134 L N 3.936 125.181 121.223 0.037 0.000 2.559 134 L HA 0.231 4.571 4.340 0.001 0.000 0.274 134 L C -0.396 176.507 176.870 0.054 0.000 1.205 134 L CA 1.222 56.084 54.840 0.038 0.000 0.907 134 L CB -0.027 42.051 42.059 0.032 0.000 1.153 134 L HN 0.756 nan 8.230 nan 0.000 0.490 135 R N 3.153 123.694 120.500 0.068 0.000 2.634 135 R HA 0.680 5.021 4.340 0.001 0.000 0.263 135 R C -2.147 174.220 176.300 0.111 0.000 1.060 135 R CA -0.709 55.458 56.100 0.112 0.000 0.898 135 R CB 1.872 32.272 30.300 0.166 0.000 1.253 135 R HN 0.410 nan 8.270 nan 0.000 0.461 136 V N 4.881 124.880 119.914 0.141 0.000 2.569 136 V HA 0.610 4.731 4.120 0.001 0.000 0.301 136 V C -1.013 175.198 176.094 0.195 0.000 1.044 136 V CA -0.690 61.653 62.300 0.072 0.000 0.874 136 V CB 1.402 33.272 31.823 0.078 0.000 1.002 136 V HN 0.677 nan 8.190 nan 0.000 0.424 137 F N 1.407 121.359 119.950 0.003 0.000 2.645 137 F HA 0.865 5.393 4.527 0.002 0.000 0.310 137 F C -0.823 175.002 175.800 0.042 0.000 1.102 137 F CA -0.882 57.140 58.000 0.036 0.000 0.952 137 F CB 1.931 40.959 39.000 0.047 0.000 1.326 137 F HN 0.499 nan 8.300 nan 0.000 0.456 138 E N 2.101 122.416 120.200 0.191 0.000 2.256 138 E HA 0.527 4.877 4.350 0.001 0.000 0.267 138 E C -1.825 174.981 176.600 0.343 0.000 0.892 138 E CA -1.020 55.452 56.400 0.119 0.000 0.775 138 E CB 2.120 31.869 29.700 0.081 0.000 1.207 138 E HN 0.784 nan 8.360 nan 0.000 0.420 139 K N 3.413 124.025 120.400 0.354 0.000 2.571 139 K HA 0.199 4.520 4.320 0.001 0.000 0.252 139 K C -1.127 175.635 176.600 0.270 0.000 0.956 139 K CA -0.507 55.978 56.287 0.330 0.000 0.822 139 K CB 0.748 33.474 32.500 0.377 0.000 1.286 139 K HN 0.648 nan 8.250 nan 0.000 0.439 140 N N 2.663 121.466 118.700 0.173 0.000 2.727 140 N HA -0.208 4.533 4.740 0.001 0.000 0.249 140 N C 0.495 176.069 175.510 0.106 0.000 1.048 140 N CA 1.751 54.877 53.050 0.127 0.000 0.714 140 N CB -1.368 37.192 38.487 0.122 0.000 0.959 140 N HN 1.133 nan 8.380 nan 0.000 0.544 141 G N -1.879 106.981 108.800 0.101 0.000 2.155 141 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 141 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 141 G C -0.062 174.853 174.900 0.025 0.000 0.983 141 G CA 0.893 46.034 45.100 0.069 0.000 0.676 141 G HN 0.414 nan 8.290 nan 0.000 0.528 142 K N -0.534 119.872 120.400 0.010 0.000 2.207 142 K HA 0.701 5.022 4.320 0.001 0.000 0.255 142 K C -0.551 175.811 176.600 -0.396 0.000 0.941 142 K CA -1.149 55.021 56.287 -0.196 0.000 0.825 142 K CB 2.316 34.680 32.500 -0.226 0.000 1.119 142 K HN 0.171 nan 8.250 nan 0.000 0.430 143 L N 2.793 123.641 121.223 -0.626 0.000 2.295 143 L HA 0.492 4.833 4.340 0.001 0.000 0.285 143 L C -1.392 174.903 176.870 -0.959 0.000 1.035 143 L CA -0.193 54.226 54.840 -0.701 0.000 0.806 143 L CB 0.309 42.000 42.059 -0.614 0.000 1.214 143 L HN 0.403 nan 8.230 nan 0.000 0.426 144 F N 5.967 125.515 119.950 -0.670 0.000 2.460 144 F HA 0.597 5.125 4.527 0.002 0.000 0.341 144 F C -0.552 174.941 175.800 -0.511 0.000 1.130 144 F CA -0.541 57.065 58.000 -0.658 0.000 0.962 144 F CB 1.269 39.595 39.000 -1.122 0.000 1.171 144 F HN 0.169 nan 8.300 nan 0.000 0.436 145 L N 3.487 124.621 121.223 -0.148 0.000 2.386 145 L HA 0.554 4.895 4.340 0.001 0.000 0.271 145 L C -0.797 176.064 176.870 -0.014 0.000 0.993 145 L CA -0.815 53.970 54.840 -0.091 0.000 0.819 145 L CB 2.169 44.153 42.059 -0.126 0.000 1.294 145 L HN 0.512 nan 8.230 nan 0.000 0.414 146 N N 3.765 122.476 118.700 0.018 0.000 2.540 146 N HA 0.325 5.066 4.740 0.001 0.000 0.275 146 N C -2.338 173.186 175.510 0.023 0.000 1.053 146 N CA -1.690 51.376 53.050 0.026 0.000 0.876 146 N CB 2.634 41.153 38.487 0.053 0.000 1.284 146 N HN 0.264 nan 8.380 nan 0.000 0.518 147 P HA 0.151 nan 4.420 nan 0.000 0.249 147 P C 0.759 178.081 177.300 0.036 0.000 1.241 147 P CA 0.498 63.621 63.100 0.039 0.000 0.781 147 P CB 0.005 31.746 31.700 0.068 0.000 1.088 148 G N 0.226 109.031 108.800 0.008 0.000 2.601 148 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 148 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 148 G C -0.429 174.412 174.900 -0.098 0.000 1.294 148 G CA -0.022 45.062 45.100 -0.026 0.000 0.912 148 G HN 0.441 nan 8.290 nan 0.000 0.574 149 T N -0.020 114.415 114.554 -0.198 0.000 2.743 149 T HA 0.638 4.989 4.350 0.001 0.000 0.293 149 T C 1.505 176.175 174.700 -0.050 0.000 0.945 149 T CA 0.719 62.635 62.100 -0.307 0.000 1.030 149 T CB 0.894 69.336 68.868 -0.710 0.000 0.912 149 T HN 1.908 nan 8.240 nan 0.000 0.483 150 A N 3.828 126.658 122.820 0.016 0.000 2.067 150 A HA 0.032 4.353 4.320 0.001 0.000 0.219 150 A C 2.290 179.967 177.584 0.155 0.000 1.158 150 A CA 1.815 53.962 52.037 0.182 0.000 0.661 150 A CB -0.691 18.383 19.000 0.124 0.000 0.801 150 A HN 0.948 nan 8.150 nan 0.000 0.452 151 T N -5.335 109.219 114.554 0.000 0.000 3.037 151 T HA 0.406 4.756 4.350 0.001 0.000 0.251 151 T C 1.464 176.137 174.700 -0.046 0.000 1.079 151 T CA 1.081 63.151 62.100 -0.050 0.000 1.067 151 T CB 0.193 69.005 68.868 -0.093 0.000 0.948 151 T HN 1.596 nan 8.240 nan 0.000 0.496 152 G N 1.782 110.563 108.800 -0.032 0.000 2.162 152 G HA2 -0.073 3.888 3.960 0.001 0.000 0.260 152 G HA3 -0.073 3.888 3.960 0.001 0.000 0.260 152 G C 0.393 175.321 174.900 0.046 0.000 0.976 152 G CA 0.005 45.105 45.100 -0.000 0.000 0.655 152 G HN 1.236 nan 8.290 nan 0.000 0.533 153 A N -0.222 122.620 122.820 0.037 0.000 2.587 153 A HA 0.433 4.754 4.320 0.001 0.000 0.233 153 A C 0.369 178.121 177.584 0.281 0.000 1.049 153 A CA 0.516 52.635 52.037 0.138 0.000 0.754 153 A CB 0.087 19.161 19.000 0.123 0.000 0.977 153 A HN 1.561 nan 8.150 nan 0.000 0.509 154 F N 2.926 122.940 119.950 0.106 0.000 2.538 154 F HA 0.410 4.937 4.527 0.001 0.000 0.371 154 F C 0.678 176.451 175.800 -0.044 0.000 1.087 154 F CA 1.010 59.045 58.000 0.058 0.000 1.250 154 F CB 0.625 39.632 39.000 0.010 0.000 1.110 154 F HN 0.463 nan 8.300 nan 0.000 0.570 155 S N 4.776 119.861 115.700 -1.026 0.000 2.594 155 S HA 0.617 5.088 4.470 0.001 0.000 0.296 155 S C 0.614 174.271 174.600 -1.571 0.000 1.124 155 S CA -0.260 57.119 58.200 -1.369 0.000 1.011 155 S CB 1.374 63.675 63.200 -1.499 0.000 1.016 155 S HN 1.068 nan 8.310 nan 0.000 0.485 156 A N 4.431 126.434 122.820 -1.361 0.000 2.032 156 A HA -0.057 4.264 4.320 0.001 0.000 0.221 156 A C 1.681 179.056 177.584 -0.347 0.000 1.165 156 A CA 1.607 53.295 52.037 -0.582 0.000 0.645 156 A CB -0.720 18.211 19.000 -0.114 0.000 0.807 156 A HN 0.768 nan 8.150 nan 0.000 0.453 157 L N -0.711 120.263 121.223 -0.415 0.000 2.131 157 L HA -0.038 4.302 4.340 0.001 0.000 0.210 157 L C 0.590 177.344 176.870 -0.193 0.000 1.092 157 L CA 1.752 56.436 54.840 -0.260 0.000 0.759 157 L CB -0.707 41.123 42.059 -0.381 0.000 0.903 157 L HN 0.283 nan 8.230 nan 0.000 0.435 158 T N -0.574 113.822 114.554 -0.263 0.000 3.296 158 T HA 0.305 4.656 4.350 0.001 0.000 0.333 158 T C -2.575 172.052 174.700 -0.122 0.000 1.280 158 T CA -1.120 60.903 62.100 -0.128 0.000 1.558 158 T CB 1.218 70.052 68.868 -0.056 0.000 0.929 158 T HN -0.199 nan 8.240 nan 0.000 0.596 159 P HA 0.263 nan 4.420 nan 0.000 0.268 159 P C 0.489 177.845 177.300 0.094 0.000 1.205 159 P CA 0.410 63.551 63.100 0.068 0.000 0.771 159 P CB 0.373 32.185 31.700 0.187 0.000 0.858 160 D N -1.268 119.216 120.400 0.139 0.000 3.028 160 D HA -0.177 4.464 4.640 0.001 0.000 0.207 160 D C 0.093 176.435 176.300 0.070 0.000 1.100 160 D CA 1.280 55.337 54.000 0.094 0.000 0.995 160 D CB -1.279 39.564 40.800 0.072 0.000 1.108 160 D HN 0.570 nan 8.370 nan 0.000 0.421 161 A N 1.301 124.162 122.820 0.068 0.000 2.567 161 A HA 0.342 4.662 4.320 0.001 0.000 0.240 161 A C -1.480 176.140 177.584 0.061 0.000 1.053 161 A CA -0.209 51.865 52.037 0.061 0.000 0.755 161 A CB 0.242 19.285 19.000 0.072 0.000 0.978 161 A HN 0.093 nan 8.150 nan 0.000 0.507 162 P HA 0.385 nan 4.420 nan 0.000 0.278 162 P C -2.886 174.459 177.300 0.074 0.000 1.266 162 P CA -1.977 61.158 63.100 0.059 0.000 0.807 162 P CB -0.147 31.593 31.700 0.067 0.000 1.094 163 P HA 0.108 nan 4.420 nan 0.000 0.268 163 P C -0.296 177.237 177.300 0.389 0.000 1.204 163 P CA 0.658 63.850 63.100 0.153 0.000 0.768 163 P CB 0.226 31.892 31.700 -0.058 0.000 0.842 164 S N 1.993 117.947 115.700 0.423 0.000 2.588 164 S HA 0.879 5.350 4.470 0.001 0.000 0.269 164 S C -1.165 173.616 174.600 0.302 0.000 1.157 164 S CA -0.787 57.601 58.200 0.313 0.000 0.824 164 S CB 1.199 64.475 63.200 0.127 0.000 1.126 164 S HN 0.415 nan 8.310 nan 0.000 0.464 165 F N -1.585 118.363 119.950 -0.004 0.000 2.779 165 F HA 0.847 5.375 4.527 0.001 0.000 0.316 165 F C -1.670 174.158 175.800 0.046 0.000 1.164 165 F CA -1.397 56.587 58.000 -0.027 0.000 0.924 165 F CB 1.211 40.135 39.000 -0.126 0.000 1.348 165 F HN 0.657 nan 8.300 nan 0.000 0.467 166 M N 2.375 122.093 119.600 0.197 0.000 2.464 166 M HA 0.565 5.045 4.480 0.001 0.000 0.308 166 M C -1.595 174.883 176.300 0.297 0.000 1.127 166 M CA -0.600 54.784 55.300 0.141 0.000 0.913 166 M CB 2.620 35.269 32.600 0.080 0.000 1.689 166 M HN 0.543 nan 8.290 nan 0.000 0.445 167 L N 3.322 124.743 121.223 0.329 0.000 2.296 167 L HA 0.645 4.986 4.340 0.001 0.000 0.286 167 L C -0.757 176.287 176.870 0.289 0.000 1.023 167 L CA -0.358 54.669 54.840 0.311 0.000 0.812 167 L CB 1.748 44.002 42.059 0.326 0.000 1.223 167 L HN 0.741 nan 8.230 nan 0.000 0.421 168 M N 3.921 123.634 119.600 0.189 0.000 2.085 168 M HA 0.564 5.045 4.480 0.001 0.000 0.309 168 M C -0.896 175.472 176.300 0.114 0.000 0.947 168 M CA -0.456 54.917 55.300 0.123 0.000 0.918 168 M CB 1.539 34.145 32.600 0.009 0.000 1.504 168 M HN 0.656 nan 8.290 nan 0.000 0.420 169 A N 6.480 129.400 122.820 0.167 0.000 2.289 169 A HA 0.708 5.029 4.320 0.001 0.000 0.298 169 A C -1.145 176.480 177.584 0.067 0.000 1.208 169 A CA -0.520 51.608 52.037 0.150 0.000 0.845 169 A CB 0.353 19.501 19.000 0.247 0.000 1.125 169 A HN 0.931 nan 8.150 nan 0.000 0.517 170 L N 2.242 123.507 121.223 0.069 0.000 2.356 170 L HA 0.615 4.956 4.340 0.001 0.000 0.277 170 L C -0.240 176.726 176.870 0.160 0.000 0.996 170 L CA -0.300 54.585 54.840 0.074 0.000 0.822 170 L CB 1.849 43.931 42.059 0.038 0.000 1.256 170 L HN 0.893 nan 8.230 nan 0.000 0.413 171 Q N 2.188 122.106 119.800 0.197 0.000 2.296 171 Q HA 0.515 4.856 4.340 0.001 0.000 0.254 171 Q C 0.245 176.349 176.000 0.175 0.000 0.936 171 Q CA 0.256 56.163 55.803 0.173 0.000 0.834 171 Q CB 2.055 30.872 28.738 0.131 0.000 1.340 171 Q HN 0.794 nan 8.270 nan 0.000 0.428 172 G N 3.524 112.410 108.800 0.144 0.000 2.634 172 G HA2 -0.384 3.577 3.960 0.001 0.000 0.309 172 G HA3 -0.384 3.577 3.960 0.001 0.000 0.309 172 G C 0.258 175.210 174.900 0.086 0.000 1.265 172 G CA 0.470 45.620 45.100 0.085 0.000 0.998 172 G HN 0.694 nan 8.290 nan 0.000 0.551 173 N N 1.417 120.145 118.700 0.047 0.000 2.314 173 N HA 0.139 4.880 4.740 0.001 0.000 0.200 173 N C 0.479 176.183 175.510 0.323 0.000 1.135 173 N CA 0.526 53.586 53.050 0.017 0.000 0.835 173 N CB 0.449 38.903 38.487 -0.054 0.000 0.989 173 N HN 0.512 nan 8.380 nan 0.000 0.478 174 K N 0.735 121.326 120.400 0.319 0.000 2.182 174 K HA 0.400 4.720 4.320 0.001 0.000 0.262 174 K C -0.972 175.744 176.600 0.193 0.000 0.957 174 K CA -0.437 55.993 56.287 0.237 0.000 0.842 174 K CB 1.608 34.184 32.500 0.126 0.000 1.099 174 K HN -0.266 nan 8.250 nan 0.000 0.438 175 V N 4.297 124.269 119.914 0.097 0.000 2.417 175 V HA 0.311 4.432 4.120 0.001 0.000 0.291 175 V C -0.480 175.619 176.094 0.007 0.000 1.024 175 V CA -0.923 61.360 62.300 -0.029 0.000 0.861 175 V CB 1.641 33.421 31.823 -0.071 0.000 0.985 175 V HN 0.454 nan 8.190 nan 0.000 0.436 176 V N 6.319 126.223 119.914 -0.017 0.000 2.378 176 V HA 0.457 4.578 4.120 0.001 0.000 0.288 176 V C -0.443 175.562 176.094 -0.147 0.000 1.016 176 V CA -0.518 61.716 62.300 -0.111 0.000 0.840 176 V CB 1.563 33.328 31.823 -0.096 0.000 0.994 176 V HN 0.664 nan 8.190 nan 0.000 0.431 177 L N 6.505 127.589 121.223 -0.231 0.000 2.287 177 L HA 0.598 4.939 4.340 0.001 0.000 0.287 177 L C -1.164 175.498 176.870 -0.348 0.000 1.022 177 L CA -0.077 54.685 54.840 -0.129 0.000 0.814 177 L CB 1.075 43.164 42.059 0.050 0.000 1.217 177 L HN 0.552 nan 8.230 nan 0.000 0.420 178 Y N 4.584 124.855 120.300 -0.049 0.000 2.369 178 Y HA 0.515 5.066 4.550 0.001 0.000 0.337 178 Y C -0.114 175.622 175.900 -0.273 0.000 0.961 178 Y CA -0.926 57.059 58.100 -0.192 0.000 1.186 178 Y CB 1.467 39.850 38.460 -0.128 0.000 1.139 178 Y HN 0.238 nan 8.280 nan 0.000 0.494 179 V N 5.089 124.850 119.914 -0.255 0.000 2.364 179 V HA 0.222 4.343 4.120 0.001 0.000 0.272 179 V C -0.683 175.135 176.094 -0.460 0.000 1.036 179 V CA -0.995 61.156 62.300 -0.249 0.000 0.880 179 V CB -0.215 31.527 31.823 -0.135 0.000 0.991 179 V HN 0.560 nan 8.190 nan 0.000 0.460 180 Y N 3.518 123.539 120.300 -0.464 0.000 2.342 180 Y HA 0.579 5.130 4.550 0.001 0.000 0.334 180 Y C 0.275 175.969 175.900 -0.342 0.000 1.067 180 Y CA -0.740 57.021 58.100 -0.565 0.000 1.128 180 Y CB 1.595 39.258 38.460 -1.328 0.000 1.200 180 Y HN 0.871 nan 8.280 nan 0.000 0.464 181 D N 1.023 121.462 120.400 0.064 0.000 2.596 181 D HA 0.469 5.109 4.640 0.001 0.000 0.234 181 D C -1.990 174.505 176.300 0.325 0.000 1.181 181 D CA -0.881 53.254 54.000 0.224 0.000 0.856 181 D CB 1.697 42.564 40.800 0.112 0.000 1.498 181 D HN 0.304 nan 8.370 nan 0.000 0.446 182 L N 0.787 122.202 121.223 0.320 0.000 2.295 182 L HA 0.556 4.897 4.340 0.001 0.000 0.281 182 L C -0.986 175.931 176.870 0.078 0.000 1.018 182 L CA -0.186 54.753 54.840 0.166 0.000 0.841 182 L CB 0.634 42.672 42.059 -0.035 0.000 1.218 182 L HN 0.493 nan 8.230 nan 0.000 0.424 183 R N 4.118 124.660 120.500 0.070 0.000 2.561 183 R HA 0.397 4.738 4.340 0.001 0.000 0.297 183 R C -0.876 175.444 176.300 0.033 0.000 0.969 183 R CA -0.768 55.358 56.100 0.044 0.000 0.879 183 R CB 1.435 31.762 30.300 0.044 0.000 1.178 183 R HN 0.640 nan 8.270 nan 0.000 0.445 184 D N 2.218 122.630 120.400 0.021 0.000 2.689 184 D HA -0.191 4.450 4.640 0.001 0.000 0.237 184 D C 0.871 177.181 176.300 0.016 0.000 1.148 184 D CA 1.713 55.722 54.000 0.016 0.000 0.656 184 D CB -0.792 40.019 40.800 0.018 0.000 1.050 184 D HN 1.108 nan 8.370 nan 0.000 0.426 185 G N 0.147 108.952 108.800 0.009 0.000 2.220 185 G HA2 -0.385 3.575 3.960 0.001 0.000 0.269 185 G HA3 -0.385 3.575 3.960 0.001 0.000 0.269 185 G C 0.328 175.244 174.900 0.027 0.000 0.977 185 G CA 1.128 46.233 45.100 0.008 0.000 0.634 185 G HN 0.703 nan 8.290 nan 0.000 0.539 186 K N 0.872 121.298 120.400 0.042 0.000 2.182 186 K HA 0.585 4.906 4.320 0.001 0.000 0.262 186 K C -0.481 176.183 176.600 0.106 0.000 0.957 186 K CA -0.363 55.963 56.287 0.065 0.000 0.842 186 K CB 1.084 33.615 32.500 0.052 0.000 1.099 186 K HN -0.005 nan 8.250 nan 0.000 0.438 187 T N 3.894 118.537 114.554 0.149 0.000 2.761 187 T HA 0.208 4.558 4.350 0.001 0.000 0.296 187 T C -0.502 174.296 174.700 0.163 0.000 0.934 187 T CA -0.575 61.663 62.100 0.229 0.000 1.091 187 T CB 0.128 69.182 68.868 0.309 0.000 0.896 187 T HN 0.531 nan 8.240 nan 0.000 0.515 188 N N 2.344 121.123 118.700 0.132 0.000 2.405 188 N HA 0.540 5.280 4.740 0.001 0.000 0.299 188 N C -1.012 174.461 175.510 -0.061 0.000 1.075 188 N CA -0.549 52.525 53.050 0.040 0.000 0.884 188 N CB 2.326 40.825 38.487 0.020 0.000 1.194 188 N HN 0.247 nan 8.380 nan 0.000 0.491 189 V N 0.369 120.194 119.914 -0.149 0.000 2.540 189 V HA 0.730 4.850 4.120 0.001 0.000 0.302 189 V C -0.288 175.668 176.094 -0.230 0.000 1.035 189 V CA -0.942 61.130 62.300 -0.381 0.000 0.873 189 V CB 1.425 32.988 31.823 -0.432 0.000 0.992 189 V HN 0.815 nan 8.190 nan 0.000 0.428 190 A N 5.886 128.556 122.820 -0.250 0.000 2.330 190 A HA 0.869 5.190 4.320 0.001 0.000 0.313 190 A C -0.633 176.830 177.584 -0.201 0.000 1.124 190 A CA -0.539 51.398 52.037 -0.167 0.000 0.774 190 A CB 1.638 20.569 19.000 -0.115 0.000 1.198 190 A HN 0.776 nan 8.150 nan 0.000 0.465 191 M N 2.317 121.796 119.600 -0.203 0.000 2.336 191 M HA 0.611 5.091 4.480 0.001 0.000 0.342 191 M C -1.039 175.104 176.300 -0.261 0.000 1.128 191 M CA 0.031 55.145 55.300 -0.311 0.000 1.016 191 M CB 1.387 33.776 32.600 -0.351 0.000 1.665 191 M HN 0.605 nan 8.290 nan 0.000 0.445 192 S N 3.337 118.862 115.700 -0.291 0.000 2.569 192 S HA 0.630 5.101 4.470 0.001 0.000 0.280 192 S C -1.397 172.928 174.600 -0.459 0.000 1.111 192 S CA -0.764 57.238 58.200 -0.330 0.000 0.887 192 S CB 2.258 65.383 63.200 -0.126 0.000 1.095 192 S HN 0.675 nan 8.310 nan 0.000 0.476 193 E N 0.896 120.652 120.200 -0.741 0.000 2.288 193 E HA 0.679 5.030 4.350 0.001 0.000 0.268 193 E C -1.583 174.404 176.600 -1.020 0.000 0.885 193 E CA -0.601 55.439 56.400 -0.600 0.000 0.767 193 E CB 1.881 31.378 29.700 -0.337 0.000 1.220 193 E HN 0.397 nan 8.360 nan 0.000 0.427 194 F N -0.175 119.744 119.950 -0.052 0.000 2.645 194 F HA 0.444 4.971 4.527 0.001 0.000 0.310 194 F C -0.367 175.450 175.800 0.029 0.000 1.102 194 F CA -0.780 57.207 58.000 -0.020 0.000 0.952 194 F CB 2.304 41.276 39.000 -0.047 0.000 1.326 194 F HN 0.210 nan 8.300 nan 0.000 0.456 195 S N 0.631 116.482 115.700 0.252 0.000 2.538 195 S HA 0.449 4.920 4.470 0.001 0.000 0.288 195 S C -0.613 174.112 174.600 0.209 0.000 1.108 195 S CA -1.089 57.237 58.200 0.210 0.000 0.971 195 S CB 2.228 65.499 63.200 0.118 0.000 1.041 195 S HN 0.591 nan 8.310 nan 0.000 0.483 196 K N 0.000 120.532 120.400 0.219 0.000 2.780 196 K HA 0.000 4.321 4.320 0.001 0.000 0.191 196 K CA 0.000 56.358 56.287 0.119 0.000 0.838 196 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543