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 1ibm_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N -0.145 120.358 120.500 0.004 0.000 2.193 3 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 3 R C 1.937 178.239 176.300 0.003 0.000 1.055 3 R CA 0.722 56.823 56.100 0.003 0.000 0.995 3 R CB -0.026 30.273 30.300 -0.001 0.000 0.893 3 R HN 0.471 nan 8.270 nan 0.000 0.459 4 R N 0.634 121.135 120.500 0.002 0.000 1.966 4 R HA 0.003 4.343 4.340 -0.000 0.000 0.170 4 R C 1.398 177.701 176.300 0.004 0.000 1.036 4 R CA 0.685 56.786 56.100 0.002 0.000 1.316 4 R CB -0.836 29.465 30.300 0.001 0.000 0.696 4 R HN 0.004 nan 8.270 nan 0.000 0.572 5 R N 0.639 121.141 120.500 0.004 0.000 2.811 5 R HA 0.110 4.450 4.340 -0.000 0.000 0.237 5 R C 0.424 176.728 176.300 0.006 0.000 1.231 5 R CA 0.347 56.450 56.100 0.005 0.000 1.070 5 R CB 0.174 30.476 30.300 0.003 0.000 1.126 5 R HN 0.116 nan 8.270 nan 0.000 0.540 6 R N 0.264 120.768 120.500 0.006 0.000 3.220 6 R HA 0.364 4.704 4.340 -0.000 0.000 0.324 6 R C -1.020 175.283 176.300 0.005 0.000 1.283 6 R CA 0.053 56.157 56.100 0.008 0.000 1.387 6 R CB -0.032 30.273 30.300 0.008 0.000 1.413 6 R HN 0.725 nan 8.270 nan 0.000 0.610 7 A N 2.726 125.549 122.820 0.004 0.000 1.910 7 A HA -0.216 4.104 4.320 -0.000 0.000 0.339 7 A C 0.120 177.704 177.584 0.000 0.000 0.767 7 A CA 0.830 52.868 52.037 0.002 0.000 1.520 7 A CB -0.511 18.490 19.000 0.002 0.000 0.618 7 A HN 0.718 nan 8.150 nan 0.000 0.216 8 E N 1.583 121.783 120.200 -0.000 0.000 2.422 8 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 8 E C -0.065 176.533 176.600 -0.004 0.000 1.108 8 E CA -0.556 55.843 56.400 -0.001 0.000 0.943 8 E CB 0.094 29.793 29.700 -0.001 0.000 0.961 8 E HN 0.456 nan 8.360 nan 0.000 0.443 9 V N 2.453 122.364 119.914 -0.005 0.000 2.446 9 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 9 V C 0.985 177.075 176.094 -0.006 0.000 1.030 9 V CA -0.156 62.140 62.300 -0.007 0.000 1.033 9 V CB -0.044 31.774 31.823 -0.009 0.000 0.993 9 V HN 0.600 nan 8.190 nan 0.000 0.477 10 R N 5.168 125.664 120.500 -0.007 0.000 2.413 10 R HA 0.051 4.391 4.340 -0.000 0.000 0.333 10 R C 0.203 176.499 176.300 -0.006 0.000 1.074 10 R CA -0.380 55.716 56.100 -0.006 0.000 0.982 10 R CB 0.164 30.459 30.300 -0.008 0.000 0.981 10 R HN 0.684 nan 8.270 nan 0.000 0.452 11 Q N 3.047 122.845 119.800 -0.003 0.000 2.417 11 Q HA 0.196 4.536 4.340 -0.000 0.000 0.241 11 Q C -0.433 175.566 176.000 -0.001 0.000 1.008 11 Q CA -0.084 55.718 55.803 -0.001 0.000 0.901 11 Q CB 0.736 29.475 28.738 0.001 0.000 1.259 11 Q HN 0.403 nan 8.270 nan 0.000 0.489 12 L N 0.492 121.716 121.223 0.001 0.000 2.371 12 L HA 0.307 4.647 4.340 -0.000 0.000 0.262 12 L C -0.029 176.845 176.870 0.007 0.000 1.006 12 L CA -0.930 53.910 54.840 0.001 0.000 0.818 12 L CB 1.020 43.077 42.059 -0.005 0.000 1.354 12 L HN 0.294 nan 8.230 nan 0.000 0.415 13 Q N 3.042 122.847 119.800 0.008 0.000 2.337 13 Q HA 0.234 4.574 4.340 -0.000 0.000 0.270 13 Q C -2.014 173.999 176.000 0.022 0.000 1.002 13 Q CA -1.347 54.466 55.803 0.016 0.000 0.888 13 Q CB 0.572 29.320 28.738 0.017 0.000 1.222 13 Q HN 0.383 nan 8.270 nan 0.000 0.400 14 P HA -0.099 nan 4.420 nan 0.000 0.278 14 P C -0.450 176.886 177.300 0.059 0.000 1.268 14 P CA -0.087 63.039 63.100 0.043 0.000 0.813 14 P CB 0.520 32.248 31.700 0.047 0.000 1.180 15 D N -1.005 119.450 120.400 0.091 0.000 2.177 15 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 15 D C 1.036 177.430 176.300 0.156 0.000 1.063 15 D CA -0.478 53.608 54.000 0.144 0.000 0.867 15 D CB 0.233 41.159 40.800 0.209 0.000 1.168 15 D HN -0.006 nan 8.370 nan 0.000 0.445 16 L N 3.449 124.773 121.223 0.168 0.000 2.700 16 L HA 0.011 4.351 4.340 -0.000 0.000 0.240 16 L C 0.929 177.841 176.870 0.070 0.000 1.162 16 L CA 0.530 55.436 54.840 0.109 0.000 0.874 16 L CB -1.105 41.018 42.059 0.106 0.000 1.001 16 L HN 0.412 nan 8.230 nan 0.000 0.447 17 V N -3.120 116.877 119.914 0.140 0.000 3.889 17 V HA -0.019 4.101 4.120 -0.000 0.000 0.184 17 V C 1.586 177.662 176.094 -0.029 0.000 1.311 17 V CA 0.035 62.336 62.300 0.003 0.000 1.277 17 V CB -0.273 31.525 31.823 -0.042 0.000 1.364 17 V HN 0.012 nan 8.190 nan 0.000 0.567 18 Y N 1.639 122.000 120.300 0.102 0.000 2.448 18 Y HA 0.442 4.992 4.550 -0.000 0.000 0.289 18 Y C 2.140 178.078 175.900 0.064 0.000 1.114 18 Y CA 0.807 58.957 58.100 0.084 0.000 1.235 18 Y CB -0.330 38.200 38.460 0.117 0.000 1.045 18 Y HN 0.439 nan 8.280 nan 0.000 0.554 19 G N -0.305 108.633 108.800 0.231 0.000 2.205 19 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 19 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 19 G C 0.022 174.992 174.900 0.116 0.000 0.980 19 G CA 0.308 45.489 45.100 0.135 0.000 0.632 19 G HN 0.401 nan 8.290 nan 0.000 0.533 20 D N 0.910 121.393 120.400 0.139 0.000 2.277 20 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 20 D C 2.178 178.510 176.300 0.053 0.000 1.134 20 D CA 0.208 54.264 54.000 0.093 0.000 0.863 20 D CB 1.702 42.567 40.800 0.109 0.000 1.143 20 D HN 0.527 nan 8.370 nan 0.000 0.458 21 V N 3.674 123.613 119.914 0.042 0.000 2.278 21 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 21 V C 2.396 178.496 176.094 0.010 0.000 1.062 21 V CA 1.447 63.760 62.300 0.021 0.000 1.038 21 V CB -1.034 30.802 31.823 0.022 0.000 0.646 21 V HN 0.591 nan 8.190 nan 0.000 0.447 22 L N 0.447 121.697 121.223 0.045 0.000 2.064 22 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 22 L C 2.459 179.357 176.870 0.047 0.000 1.077 22 L CA 2.436 57.333 54.840 0.096 0.000 0.766 22 L CB -0.870 41.299 42.059 0.184 0.000 0.890 22 L HN 0.242 nan 8.230 nan 0.000 0.435 23 V N -0.519 119.312 119.914 -0.139 0.000 2.255 23 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 23 V C 2.471 178.329 176.094 -0.393 0.000 1.051 23 V CA 2.379 64.348 62.300 -0.552 0.000 1.018 23 V CB -1.253 30.264 31.823 -0.510 0.000 0.641 23 V HN 0.641 nan 8.190 nan 0.000 0.445 24 T N 0.764 115.202 114.554 -0.193 0.000 2.597 24 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 24 T C 2.071 176.703 174.700 -0.114 0.000 1.053 24 T CA 2.014 64.035 62.100 -0.132 0.000 1.165 24 T CB -0.827 68.010 68.868 -0.052 0.000 0.863 24 T HN 0.597 nan 8.240 nan 0.000 0.427 25 A N 1.247 124.036 122.820 -0.051 0.000 1.896 25 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 25 A C 2.073 179.648 177.584 -0.015 0.000 1.206 25 A CA 2.267 54.294 52.037 -0.017 0.000 0.647 25 A CB -1.267 17.750 19.000 0.028 0.000 0.828 25 A HN 0.474 nan 8.150 nan 0.000 0.455 26 F N 0.541 120.391 119.950 -0.167 0.000 2.102 26 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 26 F C 2.012 177.647 175.800 -0.275 0.000 1.105 26 F CA 1.736 59.625 58.000 -0.184 0.000 1.239 26 F CB -0.256 38.602 39.000 -0.237 0.000 0.991 26 F HN 0.197 nan 8.300 nan 0.000 0.474 27 I N 0.438 120.812 120.570 -0.326 0.000 2.657 27 I HA -0.316 3.854 4.170 -0.000 0.000 0.261 27 I C 1.747 177.717 176.117 -0.246 0.000 1.212 27 I CA 0.843 61.935 61.300 -0.346 0.000 1.453 27 I CB -0.681 37.118 38.000 -0.336 0.000 1.092 27 I HN 0.282 nan 8.210 nan 0.000 0.452 28 N N 1.054 119.632 118.700 -0.203 0.000 2.197 28 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 28 N C 1.736 177.145 175.510 -0.168 0.000 1.030 28 N CA 0.829 53.792 53.050 -0.145 0.000 0.851 28 N CB -0.159 38.269 38.487 -0.098 0.000 1.003 28 N HN 0.222 nan 8.380 nan 0.000 0.430 29 K N 1.360 121.633 120.400 -0.210 0.000 2.281 29 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 29 K C 1.975 178.426 176.600 -0.249 0.000 1.046 29 K CA 0.465 56.627 56.287 -0.208 0.000 0.938 29 K CB -0.211 32.158 32.500 -0.218 0.000 0.737 29 K HN 0.330 nan 8.250 nan 0.000 0.458 30 I N 0.428 120.797 120.570 -0.335 0.000 2.406 30 I HA -0.098 4.072 4.170 -0.000 0.000 0.249 30 I C 1.663 177.691 176.117 -0.147 0.000 1.122 30 I CA 0.006 61.143 61.300 -0.270 0.000 1.431 30 I CB -0.064 37.755 38.000 -0.301 0.000 1.087 30 I HN 0.165 nan 8.210 nan 0.000 0.424 31 M N 2.621 122.142 119.600 -0.132 0.000 2.219 31 M HA 0.117 4.597 4.480 -0.000 0.000 0.307 31 M C -0.123 176.138 176.300 -0.064 0.000 1.116 31 M CA 0.742 55.993 55.300 -0.081 0.000 1.181 31 M CB 0.447 33.004 32.600 -0.071 0.000 1.410 31 M HN 0.154 nan 8.290 nan 0.000 0.454 32 R N 1.524 121.999 120.500 -0.043 0.000 2.579 32 R HA 0.295 4.635 4.340 -0.000 0.000 0.260 32 R C -1.363 174.923 176.300 -0.022 0.000 1.103 32 R CA -0.709 55.372 56.100 -0.032 0.000 0.942 32 R CB 0.693 30.976 30.300 -0.029 0.000 1.251 32 R HN 0.849 nan 8.270 nan 0.000 0.450 33 D N 1.242 121.631 120.400 -0.018 0.000 3.041 33 D HA -0.161 4.479 4.640 -0.000 0.000 0.220 33 D C 0.860 177.153 176.300 -0.012 0.000 1.157 33 D CA 2.019 56.011 54.000 -0.013 0.000 0.876 33 D CB -1.107 39.687 40.800 -0.009 0.000 1.107 33 D HN 1.221 nan 8.370 nan 0.000 0.422 34 G N 0.365 109.155 108.800 -0.016 0.000 2.187 34 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.261 34 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.261 34 G C 0.357 175.250 174.900 -0.011 0.000 1.000 34 G CA 0.825 45.917 45.100 -0.015 0.000 0.718 34 G HN 0.480 nan 8.290 nan 0.000 0.519 35 K N 0.327 120.720 120.400 -0.011 0.000 2.480 35 K HA 0.215 4.535 4.320 -0.000 0.000 0.241 35 K C 1.602 178.199 176.600 -0.007 0.000 1.261 35 K CA 0.162 56.446 56.287 -0.005 0.000 1.193 35 K CB 0.399 32.897 32.500 -0.004 0.000 1.598 35 K HN 0.398 nan 8.250 nan 0.000 0.278 36 K N 1.415 121.811 120.400 -0.007 0.000 2.293 36 K HA -0.246 4.074 4.320 -0.000 0.000 0.204 36 K C 1.176 177.781 176.600 0.008 0.000 1.045 36 K CA 1.429 57.712 56.287 -0.007 0.000 0.933 36 K CB 0.065 32.562 32.500 -0.004 0.000 0.736 36 K HN 0.413 nan 8.250 nan 0.000 0.463 37 N N -0.116 118.596 118.700 0.020 0.000 2.182 37 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 37 N C 1.676 177.210 175.510 0.040 0.000 1.036 37 N CA 0.612 53.686 53.050 0.040 0.000 0.850 37 N CB -0.041 38.469 38.487 0.039 0.000 1.010 37 N HN 0.072 nan 8.380 nan 0.000 0.432 38 L N 1.448 122.686 121.223 0.025 0.000 2.357 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 38 L C 1.794 178.674 176.870 0.016 0.000 1.123 38 L CA 1.408 56.261 54.840 0.021 0.000 0.782 38 L CB -0.541 41.524 42.059 0.010 0.000 0.910 38 L HN 0.155 nan 8.230 nan 0.000 0.442 39 A N -1.147 121.675 122.820 0.003 0.000 1.887 39 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 39 A C 2.435 180.014 177.584 -0.007 0.000 1.198 39 A CA 0.971 52.996 52.037 -0.020 0.000 0.628 39 A CB -0.966 18.000 19.000 -0.057 0.000 0.847 39 A HN 0.487 nan 8.150 nan 0.000 0.449 40 A N 0.460 123.287 122.820 0.011 0.000 1.873 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 40 A C 2.232 179.887 177.584 0.118 0.000 1.193 40 A CA 1.795 53.851 52.037 0.032 0.000 0.629 40 A CB -0.586 18.508 19.000 0.158 0.000 0.826 40 A HN 0.546 nan 8.150 nan 0.000 0.447 41 R N -0.643 119.952 120.500 0.158 0.000 2.147 41 R HA -0.147 4.193 4.340 -0.000 0.000 0.225 41 R C 2.093 178.468 176.300 0.125 0.000 1.120 41 R CA 1.840 58.045 56.100 0.175 0.000 0.891 41 R CB -0.836 29.526 30.300 0.103 0.000 0.822 41 R HN 0.561 nan 8.270 nan 0.000 0.433 42 I N 0.212 120.826 120.570 0.073 0.000 2.178 42 I HA -0.412 3.758 4.170 -0.000 0.000 0.243 42 I C 2.429 178.587 176.117 0.068 0.000 1.019 42 I CA 1.917 63.252 61.300 0.057 0.000 1.294 42 I CB -0.465 37.561 38.000 0.043 0.000 0.996 42 I HN 0.202 nan 8.210 nan 0.000 0.415 43 F N 0.758 120.650 119.950 -0.096 0.000 2.134 43 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 43 F C 2.344 178.077 175.800 -0.112 0.000 1.097 43 F CA 1.519 59.439 58.000 -0.133 0.000 1.264 43 F CB -0.675 38.139 39.000 -0.311 0.000 1.001 43 F HN 0.023 nan 8.300 nan 0.000 0.479 44 Y N 0.345 120.592 120.300 -0.089 0.000 2.184 44 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 44 Y C 2.499 178.309 175.900 -0.150 0.000 1.129 44 Y CA 0.861 58.864 58.100 -0.161 0.000 1.144 44 Y CB -0.503 37.979 38.460 0.037 0.000 0.995 44 Y HN -0.008 nan 8.280 nan 0.000 0.513 45 D N 0.184 120.637 120.400 0.089 0.000 2.221 45 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 45 D C 2.083 178.362 176.300 -0.035 0.000 0.982 45 D CA 1.299 55.316 54.000 0.028 0.000 0.857 45 D CB -0.195 40.623 40.800 0.029 0.000 0.934 45 D HN 0.409 nan 8.370 nan 0.000 0.475 46 A N 0.460 123.225 122.820 -0.091 0.000 1.897 46 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 46 A C 2.531 180.010 177.584 -0.176 0.000 1.181 46 A CA 0.774 52.738 52.037 -0.123 0.000 0.620 46 A CB -0.755 18.181 19.000 -0.107 0.000 0.821 46 A HN 0.311 nan 8.150 nan 0.000 0.443 47 C N 0.018 119.126 119.300 -0.319 0.000 2.422 47 C HA -0.017 4.443 4.460 -0.000 0.000 0.279 47 C C 2.043 176.993 174.990 -0.066 0.000 1.305 47 C CA 0.918 59.779 59.018 -0.262 0.000 1.757 47 C CB -0.728 26.828 27.740 -0.307 0.000 1.962 47 C HN 0.399 nan 8.230 nan 0.000 0.499 48 K N 0.543 120.923 120.400 -0.034 0.000 2.546 48 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 48 K C 1.046 177.641 176.600 -0.008 0.000 1.028 48 K CA 0.535 56.819 56.287 -0.003 0.000 1.150 48 K CB -0.082 32.421 32.500 0.005 0.000 0.876 48 K HN 0.590 nan 8.250 nan 0.000 0.508 49 I N -0.698 119.861 120.570 -0.018 0.000 4.124 49 I HA 0.037 4.207 4.170 -0.000 0.000 0.311 49 I C 1.460 177.590 176.117 0.020 0.000 1.259 49 I CA 0.120 61.417 61.300 -0.006 0.000 1.315 49 I CB 0.308 38.288 38.000 -0.032 0.000 1.223 49 I HN -0.044 nan 8.210 nan 0.000 0.441 50 I N 1.049 121.627 120.570 0.013 0.000 3.010 50 I HA -0.219 3.951 4.170 -0.000 0.000 0.271 50 I C 2.305 178.443 176.117 0.035 0.000 1.293 50 I CA 0.775 62.095 61.300 0.035 0.000 1.452 50 I CB -0.273 37.740 38.000 0.023 0.000 1.082 50 I HN 0.360 nan 8.210 nan 0.000 0.484 51 Q N 0.932 120.749 119.800 0.027 0.000 2.019 51 Q HA -0.026 4.314 4.340 -0.000 0.000 0.195 51 Q C 1.660 177.675 176.000 0.025 0.000 0.981 51 Q CA 0.990 56.809 55.803 0.027 0.000 0.832 51 Q CB -0.440 28.311 28.738 0.021 0.000 0.902 51 Q HN 0.447 nan 8.270 nan 0.000 0.461 52 E N 0.932 121.145 120.200 0.021 0.000 2.517 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.207 52 E C 0.496 177.114 176.600 0.030 0.000 1.144 52 E CA 0.573 56.986 56.400 0.021 0.000 0.920 52 E CB 0.084 29.795 29.700 0.017 0.000 0.867 52 E HN 0.185 nan 8.360 nan 0.000 0.580 53 K N -0.876 119.546 120.400 0.037 0.000 2.585 53 K HA 0.130 4.449 4.320 -0.000 0.000 0.210 53 K C -0.276 176.346 176.600 0.036 0.000 1.294 53 K CA 0.118 56.431 56.287 0.043 0.000 1.025 53 K CB 1.742 34.284 32.500 0.071 0.000 1.076 53 K HN -0.153 nan 8.250 nan 0.000 0.613 54 T N -1.052 113.522 114.554 0.032 0.000 2.982 54 T HA 0.218 4.568 4.350 -0.000 0.000 0.321 54 T C 0.472 175.188 174.700 0.026 0.000 1.229 54 T CA -0.584 61.533 62.100 0.028 0.000 1.044 54 T CB 1.880 70.767 68.868 0.033 0.000 1.184 54 T HN 0.144 nan 8.240 nan 0.000 0.477 55 G N 0.975 109.788 108.800 0.023 0.000 2.712 55 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 55 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 55 G C 0.393 175.309 174.900 0.026 0.000 1.142 55 G CA 0.224 45.336 45.100 0.021 0.000 0.789 55 G HN 0.626 nan 8.290 nan 0.000 0.535 56 Q N 0.687 120.505 119.800 0.031 0.000 2.368 56 Q HA 0.331 4.671 4.340 -0.000 0.000 0.237 56 Q C -0.590 175.441 176.000 0.051 0.000 0.987 56 Q CA -0.381 55.445 55.803 0.038 0.000 0.896 56 Q CB 0.839 29.601 28.738 0.039 0.000 1.241 56 Q HN 0.277 nan 8.270 nan 0.000 0.485 57 E N 2.777 123.015 120.200 0.064 0.000 2.415 57 E HA -0.057 4.293 4.350 -0.000 0.000 0.262 57 E C -1.646 175.023 176.600 0.114 0.000 1.038 57 E CA -0.937 55.517 56.400 0.091 0.000 0.921 57 E CB 0.076 29.840 29.700 0.107 0.000 0.950 57 E HN 0.373 nan 8.360 nan 0.000 0.438 58 P HA -0.252 nan 4.420 nan 0.000 0.212 58 P C 1.479 178.853 177.300 0.123 0.000 1.178 58 P CA 0.951 64.118 63.100 0.112 0.000 0.915 58 P CB 0.127 31.898 31.700 0.119 0.000 0.788 59 L N 0.780 122.112 121.223 0.182 0.000 2.017 59 L HA -0.248 4.092 4.340 -0.000 0.000 0.234 59 L C 2.756 179.737 176.870 0.185 0.000 1.097 59 L CA 2.704 57.630 54.840 0.143 0.000 0.816 59 L CB -1.646 40.587 42.059 0.290 0.000 0.914 59 L HN -0.091 nan 8.230 nan 0.000 0.444 60 K N -1.316 119.174 120.400 0.151 0.000 2.107 60 K HA -0.221 4.099 4.320 -0.000 0.000 0.211 60 K C 1.826 178.472 176.600 0.075 0.000 1.049 60 K CA 2.237 58.584 56.287 0.101 0.000 0.927 60 K CB -0.250 32.297 32.500 0.079 0.000 0.714 60 K HN 0.380 nan 8.250 nan 0.000 0.452 61 V N 0.969 120.934 119.914 0.084 0.000 2.237 61 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 61 V C 2.015 178.137 176.094 0.047 0.000 1.046 61 V CA 2.098 64.432 62.300 0.058 0.000 1.007 61 V CB -0.727 31.135 31.823 0.065 0.000 0.638 61 V HN 0.370 nan 8.190 nan 0.000 0.445 62 F N 1.615 121.531 119.950 -0.057 0.000 2.015 62 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 62 F C 2.472 178.208 175.800 -0.107 0.000 1.141 62 F CA 2.259 60.193 58.000 -0.111 0.000 1.192 62 F CB -0.591 38.340 39.000 -0.115 0.000 0.957 62 F HN -0.017 nan 8.300 nan 0.000 0.491 63 K N -0.375 119.949 120.400 -0.126 0.000 2.362 63 K HA -0.281 4.039 4.320 -0.000 0.000 0.202 63 K C 1.998 178.481 176.600 -0.195 0.000 1.045 63 K CA 1.523 57.682 56.287 -0.212 0.000 0.936 63 K CB -0.301 32.213 32.500 0.023 0.000 0.747 63 K HN 0.434 nan 8.250 nan 0.000 0.467 64 Q N 0.782 120.503 119.800 -0.133 0.000 2.033 64 Q HA -0.028 4.312 4.340 -0.000 0.000 0.196 64 Q C 1.952 177.873 176.000 -0.131 0.000 0.970 64 Q CA 1.664 57.411 55.803 -0.092 0.000 0.828 64 Q CB -0.256 28.458 28.738 -0.040 0.000 0.895 64 Q HN 0.231 nan 8.270 nan 0.000 0.440 65 A N -0.053 122.665 122.820 -0.169 0.000 1.873 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 65 A C 2.306 179.772 177.584 -0.196 0.000 1.193 65 A CA 1.956 53.899 52.037 -0.157 0.000 0.629 65 A CB -1.258 17.648 19.000 -0.157 0.000 0.826 65 A HN 0.286 nan 8.150 nan 0.000 0.447 66 V N 0.317 120.006 119.914 -0.375 0.000 2.277 66 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 66 V C 2.616 178.606 176.094 -0.173 0.000 1.067 66 V CA 2.678 64.778 62.300 -0.333 0.000 1.047 66 V CB -0.851 30.662 31.823 -0.516 0.000 0.649 66 V HN 0.789 nan 8.190 nan 0.000 0.447 67 E N 0.452 120.560 120.200 -0.152 0.000 2.265 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 67 E C 1.734 178.307 176.600 -0.046 0.000 0.996 67 E CA 1.241 57.590 56.400 -0.086 0.000 0.832 67 E CB -0.242 29.415 29.700 -0.072 0.000 0.756 67 E HN 0.638 nan 8.360 nan 0.000 0.491 68 N N -0.827 117.849 118.700 -0.041 0.000 2.325 68 N HA 0.007 4.747 4.740 -0.000 0.000 0.182 68 N C 0.718 176.254 175.510 0.044 0.000 1.088 68 N CA 0.617 53.666 53.050 -0.002 0.000 0.879 68 N CB 0.934 39.416 38.487 -0.009 0.000 0.983 68 N HN 0.103 nan 8.380 nan 0.000 0.471 69 V N 0.351 120.300 119.914 0.059 0.000 3.650 69 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 69 V C 0.609 176.839 176.094 0.227 0.000 1.281 69 V CA 0.251 62.664 62.300 0.187 0.000 1.120 69 V CB -0.178 31.768 31.823 0.205 0.000 0.856 69 V HN 0.036 nan 8.190 nan 0.000 0.443 70 K N 3.571 124.015 120.400 0.073 0.000 2.316 70 K HA 0.262 4.582 4.320 -0.000 0.000 0.289 70 K C -2.488 174.153 176.600 0.070 0.000 1.070 70 K CA -1.487 54.803 56.287 0.005 0.000 0.928 70 K CB 0.803 33.272 32.500 -0.051 0.000 1.039 70 K HN 0.199 nan 8.250 nan 0.000 0.480 71 P HA 0.124 nan 4.420 nan 0.000 0.281 71 P C -0.338 176.992 177.300 0.050 0.000 1.252 71 P CA -0.223 62.967 63.100 0.150 0.000 0.778 71 P CB 1.275 33.151 31.700 0.294 0.000 0.895 72 R N 1.668 122.193 120.500 0.043 0.000 2.080 72 R HA 0.152 4.492 4.340 -0.000 0.000 0.222 72 R C 1.015 177.319 176.300 0.006 0.000 1.107 72 R CA 0.998 57.106 56.100 0.012 0.000 0.980 72 R CB -0.032 30.274 30.300 0.010 0.000 0.879 72 R HN 0.507 nan 8.270 nan 0.000 0.439 73 M N -0.027 119.586 119.600 0.022 0.000 2.796 73 M HA 0.324 4.804 4.480 -0.000 0.000 0.303 73 M C -0.634 175.687 176.300 0.034 0.000 1.240 73 M CA -0.663 54.644 55.300 0.012 0.000 0.831 73 M CB 2.060 34.667 32.600 0.012 0.000 1.750 73 M HN 0.058 nan 8.290 nan 0.000 0.484 74 E N -0.190 120.022 120.200 0.020 0.000 2.422 74 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 74 E C -1.688 174.925 176.600 0.021 0.000 1.091 74 E CA -1.048 55.378 56.400 0.044 0.000 0.849 74 E CB 1.643 31.375 29.700 0.054 0.000 1.353 74 E HN 0.443 nan 8.360 nan 0.000 0.449 75 V N -1.002 118.937 119.914 0.042 0.000 2.581 75 V HA 0.815 4.935 4.120 -0.000 0.000 0.303 75 V C -0.692 175.432 176.094 0.049 0.000 1.041 75 V CA -0.879 61.447 62.300 0.044 0.000 0.907 75 V CB 1.329 33.193 31.823 0.068 0.000 0.994 75 V HN 0.727 nan 8.190 nan 0.000 0.442 76 R N 2.532 123.067 120.500 0.060 0.000 2.514 76 R HA 0.569 4.909 4.340 -0.000 0.000 0.296 76 R C -0.161 176.297 176.300 0.264 0.000 1.012 76 R CA -0.394 55.785 56.100 0.131 0.000 0.897 76 R CB 1.975 32.300 30.300 0.042 0.000 1.184 76 R HN 0.882 nan 8.270 nan 0.000 0.440 77 S N 1.797 117.627 115.700 0.216 0.000 2.589 77 S HA 0.124 4.594 4.470 -0.000 0.000 0.256 77 S C 0.049 174.785 174.600 0.227 0.000 1.383 77 S CA 0.235 58.542 58.200 0.178 0.000 0.983 77 S CB 0.548 63.805 63.200 0.095 0.000 0.908 77 S HN 0.618 nan 8.310 nan 0.000 0.572 78 R N 0.649 121.198 120.500 0.082 0.000 2.604 78 R HA 0.271 4.611 4.340 -0.000 0.000 0.261 78 R C -1.403 174.804 176.300 -0.155 0.000 1.080 78 R CA -0.738 55.324 56.100 -0.063 0.000 0.917 78 R CB 0.606 30.924 30.300 0.031 0.000 1.252 78 R HN 0.538 nan 8.270 nan 0.000 0.456 79 R N 3.098 123.462 120.500 -0.226 0.000 3.701 79 R HA 0.190 4.530 4.340 -0.000 0.000 0.210 79 R C -0.643 175.478 176.300 -0.299 0.000 1.598 79 R CA -0.146 55.810 56.100 -0.238 0.000 1.427 79 R CB 0.337 30.515 30.300 -0.202 0.000 1.339 79 R HN 0.260 nan 8.270 nan 0.000 0.720 80 V N 1.159 120.838 119.914 -0.392 0.000 2.313 80 V HA 0.220 4.340 4.120 -0.000 0.000 0.252 80 V C 1.186 176.998 176.094 -0.471 0.000 1.112 80 V CA -0.146 61.858 62.300 -0.493 0.000 0.984 80 V CB 0.607 32.035 31.823 -0.658 0.000 1.157 80 V HN 0.892 nan 8.190 nan 0.000 0.493 81 G N 3.753 112.363 108.800 -0.317 0.000 2.326 81 G HA2 0.096 4.056 3.960 -0.000 0.000 0.286 81 G HA3 0.096 4.056 3.960 -0.000 0.000 0.286 81 G C 1.057 175.830 174.900 -0.211 0.000 1.096 81 G CA 0.414 45.377 45.100 -0.228 0.000 1.003 81 G HN 1.825 nan 8.290 nan 0.000 0.503 82 G N -0.218 108.464 108.800 -0.196 0.000 4.148 82 G HA2 0.061 4.021 3.960 -0.000 0.000 0.221 82 G HA3 0.061 4.021 3.960 -0.000 0.000 0.221 82 G C 1.444 176.233 174.900 -0.186 0.000 1.373 82 G CA 1.794 46.800 45.100 -0.157 0.000 0.940 82 G HN 2.419 nan 8.290 nan 0.000 0.610 83 A N 0.958 123.638 122.820 -0.232 0.000 2.466 83 A HA 0.503 4.823 4.320 -0.000 0.000 0.238 83 A C 0.396 177.747 177.584 -0.387 0.000 1.074 83 A CA 0.560 52.443 52.037 -0.257 0.000 0.774 83 A CB 0.093 18.942 19.000 -0.250 0.000 1.015 83 A HN 0.614 nan 8.150 nan 0.000 0.498 84 N N 0.631 119.204 118.700 -0.212 0.000 2.421 84 N HA 0.347 5.087 4.740 -0.000 0.000 0.285 84 N C -1.586 173.962 175.510 0.064 0.000 1.027 84 N CA 0.236 53.205 53.050 -0.136 0.000 0.918 84 N CB 1.120 39.584 38.487 -0.038 0.000 1.152 84 N HN 0.648 nan 8.380 nan 0.000 0.485 85 Y N 1.185 121.411 120.300 -0.122 0.000 2.447 85 Y HA 0.128 4.678 4.550 -0.000 0.000 0.325 85 Y C 0.186 175.957 175.900 -0.215 0.000 0.976 85 Y CA -1.250 56.670 58.100 -0.300 0.000 1.280 85 Y CB 1.258 39.444 38.460 -0.457 0.000 1.104 85 Y HN 0.164 nan 8.280 nan 0.000 0.486 86 Q N 2.987 122.790 119.800 0.005 0.000 2.388 86 Q HA 0.006 4.346 4.340 -0.000 0.000 0.302 86 Q C -0.167 175.879 176.000 0.077 0.000 1.149 86 Q CA 0.255 56.093 55.803 0.058 0.000 1.014 86 Q CB 0.257 29.030 28.738 0.057 0.000 1.072 86 Q HN 0.386 nan 8.270 nan 0.000 0.395 87 V N 6.877 126.884 119.914 0.156 0.000 2.509 87 V HA 0.308 4.428 4.120 -0.000 0.000 0.284 87 V C -1.809 174.346 176.094 0.102 0.000 1.047 87 V CA -1.542 60.870 62.300 0.188 0.000 0.952 87 V CB 1.579 33.581 31.823 0.298 0.000 0.988 87 V HN 0.636 nan 8.190 nan 0.000 0.469 88 P HA 0.495 nan 4.420 nan 0.000 0.284 88 P C -1.108 176.185 177.300 -0.012 0.000 1.253 88 P CA -0.394 62.733 63.100 0.045 0.000 0.800 88 P CB 1.356 33.099 31.700 0.070 0.000 0.961 89 M N -0.776 118.791 119.600 -0.055 0.000 2.523 89 M HA 0.400 4.880 4.480 -0.000 0.000 0.287 89 M C -0.964 175.284 176.300 -0.087 0.000 1.160 89 M CA -0.909 54.331 55.300 -0.101 0.000 0.902 89 M CB 1.846 34.310 32.600 -0.227 0.000 1.752 89 M HN 0.087 nan 8.290 nan 0.000 0.504 90 E N 1.343 121.497 120.200 -0.076 0.000 2.467 90 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 90 E C -0.742 175.812 176.600 -0.077 0.000 1.020 90 E CA -0.104 56.260 56.400 -0.060 0.000 0.945 90 E CB 0.997 30.666 29.700 -0.052 0.000 0.942 90 E HN 0.400 nan 8.360 nan 0.000 0.449 91 V N 2.498 122.377 119.914 -0.059 0.000 2.481 91 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 91 V C 0.441 176.494 176.094 -0.068 0.000 1.042 91 V CA -0.526 61.733 62.300 -0.069 0.000 0.928 91 V CB 1.656 33.444 31.823 -0.059 0.000 0.986 91 V HN 0.701 nan 8.190 nan 0.000 0.462 92 S N 6.794 122.450 115.700 -0.073 0.000 2.558 92 S HA 0.048 4.518 4.470 -0.000 0.000 0.293 92 S C -0.666 173.898 174.600 -0.059 0.000 1.292 92 S CA -0.542 57.621 58.200 -0.061 0.000 1.063 92 S CB 0.606 63.772 63.200 -0.057 0.000 0.831 92 S HN 0.740 nan 8.310 nan 0.000 0.499 93 P HA -0.160 nan 4.420 nan 0.000 0.222 93 P C 1.044 178.314 177.300 -0.050 0.000 1.142 93 P CA 1.012 64.086 63.100 -0.045 0.000 0.788 93 P CB 0.159 31.839 31.700 -0.033 0.000 0.767 94 R N 0.702 121.172 120.500 -0.051 0.000 2.074 94 R HA 0.097 4.437 4.340 -0.000 0.000 0.218 94 R C 2.587 178.842 176.300 -0.075 0.000 1.137 94 R CA 0.812 56.880 56.100 -0.053 0.000 0.998 94 R CB -1.241 29.034 30.300 -0.041 0.000 0.895 94 R HN -0.161 nan 8.270 nan 0.000 0.442 95 R N 0.369 120.821 120.500 -0.080 0.000 2.127 95 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 95 R C 2.057 178.261 176.300 -0.160 0.000 1.134 95 R CA 1.956 57.992 56.100 -0.108 0.000 0.975 95 R CB -0.146 30.097 30.300 -0.095 0.000 0.865 95 R HN 0.432 nan 8.270 nan 0.000 0.447 96 Q N 0.268 119.983 119.800 -0.142 0.000 1.985 96 Q HA -0.298 4.042 4.340 -0.000 0.000 0.207 96 Q C 2.192 178.065 176.000 -0.212 0.000 0.996 96 Q CA 2.438 58.136 55.803 -0.175 0.000 0.851 96 Q CB -0.168 28.503 28.738 -0.113 0.000 0.921 96 Q HN 0.435 nan 8.270 nan 0.000 0.418 97 Q N -0.108 119.604 119.800 -0.146 0.000 2.029 97 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 97 Q C 2.097 178.003 176.000 -0.158 0.000 0.999 97 Q CA 2.233 57.959 55.803 -0.129 0.000 0.857 97 Q CB -0.148 28.543 28.738 -0.079 0.000 0.926 97 Q HN 0.290 nan 8.270 nan 0.000 0.415 98 S N 0.840 116.448 115.700 -0.153 0.000 2.378 98 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 98 S C 1.917 176.357 174.600 -0.266 0.000 1.052 98 S CA 1.788 59.892 58.200 -0.159 0.000 1.084 98 S CB -0.471 62.646 63.200 -0.137 0.000 0.950 98 S HN 0.376 nan 8.310 nan 0.000 0.440 99 L N 0.976 121.937 121.223 -0.438 0.000 2.027 99 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 99 L C 2.846 179.126 176.870 -0.983 0.000 1.074 99 L CA 1.072 55.374 54.840 -0.897 0.000 0.745 99 L CB -0.884 40.473 42.059 -1.170 0.000 0.898 99 L HN 0.331 nan 8.230 nan 0.000 0.433 100 A N 0.697 123.169 122.820 -0.579 0.000 1.849 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 100 A C 2.257 179.816 177.584 -0.042 0.000 1.202 100 A CA 1.845 53.749 52.037 -0.220 0.000 0.629 100 A CB -1.006 17.911 19.000 -0.139 0.000 0.834 100 A HN 0.323 nan 8.150 nan 0.000 0.447 101 L N -1.279 119.927 121.223 -0.029 0.000 1.971 101 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 101 L C 2.865 179.799 176.870 0.106 0.000 1.072 101 L CA 2.273 57.197 54.840 0.140 0.000 0.758 101 L CB -0.795 41.348 42.059 0.140 0.000 0.889 101 L HN 0.545 nan 8.230 nan 0.000 0.433 102 R N -0.441 120.045 120.500 -0.023 0.000 2.112 102 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 102 R C 2.281 178.680 176.300 0.165 0.000 1.137 102 R CA 2.329 58.432 56.100 0.005 0.000 0.944 102 R CB -0.344 29.913 30.300 -0.071 0.000 0.857 102 R HN 0.318 nan 8.270 nan 0.000 0.435 103 W N 0.952 122.274 121.300 0.037 0.000 2.318 103 W HA -0.197 4.463 4.660 -0.000 0.000 0.313 103 W C 2.120 178.677 176.519 0.063 0.000 1.221 103 W CA 0.874 58.242 57.345 0.038 0.000 1.266 103 W CB -1.158 28.319 29.460 0.028 0.000 1.150 103 W HN 0.194 nan 8.180 nan 0.000 0.496 104 L N -0.398 121.030 121.223 0.343 0.000 1.933 104 L HA -0.299 4.041 4.340 -0.000 0.000 0.220 104 L C 2.374 179.392 176.870 0.246 0.000 1.078 104 L CA 1.745 56.772 54.840 0.310 0.000 0.773 104 L CB -1.730 40.598 42.059 0.448 0.000 0.890 104 L HN -0.249 nan 8.230 nan 0.000 0.434 105 V N -0.402 119.620 119.914 0.181 0.000 2.370 105 V HA -0.386 3.734 4.120 -0.000 0.000 0.252 105 V C 2.480 178.613 176.094 0.065 0.000 1.068 105 V CA 2.138 64.461 62.300 0.038 0.000 1.061 105 V CB -0.733 31.008 31.823 -0.136 0.000 0.656 105 V HN 0.541 nan 8.190 nan 0.000 0.455 106 Q N -0.303 119.558 119.800 0.102 0.000 1.993 106 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 106 Q C 2.346 178.395 176.000 0.081 0.000 0.984 106 Q CA 2.152 58.013 55.803 0.096 0.000 0.837 106 Q CB -0.330 28.501 28.738 0.154 0.000 0.902 106 Q HN 0.631 nan 8.270 nan 0.000 0.423 107 A N 0.816 123.695 122.820 0.099 0.000 1.858 107 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 107 A C 2.328 179.959 177.584 0.078 0.000 1.190 107 A CA 1.896 53.975 52.037 0.070 0.000 0.617 107 A CB -1.307 17.737 19.000 0.074 0.000 0.827 107 A HN 0.592 nan 8.150 nan 0.000 0.443 108 A N 0.446 123.332 122.820 0.109 0.000 1.881 108 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 108 A C 1.682 179.313 177.584 0.078 0.000 1.215 108 A CA 1.973 54.078 52.037 0.114 0.000 0.648 108 A CB -0.847 18.241 19.000 0.147 0.000 0.832 108 A HN 0.571 nan 8.150 nan 0.000 0.455 109 N N -0.189 118.546 118.700 0.058 0.000 2.471 109 N HA 0.000 4.740 4.740 -0.000 0.000 0.205 109 N C 0.570 176.100 175.510 0.034 0.000 1.251 109 N CA 0.335 53.409 53.050 0.039 0.000 0.843 109 N CB 0.325 38.827 38.487 0.024 0.000 1.044 109 N HN 0.480 nan 8.380 nan 0.000 0.461 110 Q N -0.376 119.448 119.800 0.039 0.000 2.189 110 Q HA 0.212 4.552 4.340 -0.000 0.000 0.223 110 Q C 0.632 176.650 176.000 0.031 0.000 0.828 110 Q CA -0.066 55.754 55.803 0.029 0.000 0.967 110 Q CB 0.971 29.723 28.738 0.022 0.000 1.139 110 Q HN 0.288 nan 8.270 nan 0.000 0.497 111 R N 1.132 121.659 120.500 0.045 0.000 2.783 111 R HA 0.078 4.418 4.340 -0.000 0.000 0.276 111 R C -1.188 175.139 176.300 0.044 0.000 1.223 111 R CA -0.703 55.428 56.100 0.051 0.000 1.173 111 R CB -0.003 30.345 30.300 0.079 0.000 1.157 111 R HN -0.020 nan 8.270 nan 0.000 0.600 112 P HA 0.011 nan 4.420 nan 0.000 0.225 112 P C -0.821 176.505 177.300 0.044 0.000 1.142 112 P CA 0.333 63.457 63.100 0.040 0.000 0.894 112 P CB 0.167 31.888 31.700 0.035 0.000 0.895 113 E N 1.860 122.098 120.200 0.063 0.000 2.708 113 E HA -0.118 4.232 4.350 -0.000 0.000 0.260 113 E C 0.674 177.291 176.600 0.029 0.000 0.937 113 E CA 0.399 56.832 56.400 0.054 0.000 0.953 113 E CB 0.694 30.439 29.700 0.073 0.000 0.915 113 E HN 0.253 nan 8.360 nan 0.000 0.487 114 R N 2.417 122.928 120.500 0.019 0.000 2.075 114 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 114 R C 0.735 177.038 176.300 0.005 0.000 1.126 114 R CA 0.876 56.983 56.100 0.012 0.000 0.963 114 R CB -0.222 30.084 30.300 0.010 0.000 0.858 114 R HN 0.388 nan 8.270 nan 0.000 0.435 115 R N 1.346 121.843 120.500 -0.005 0.000 2.404 115 R HA 0.110 4.450 4.340 -0.000 0.000 0.315 115 R C 1.047 177.337 176.300 -0.016 0.000 1.032 115 R CA -0.029 56.063 56.100 -0.013 0.000 0.992 115 R CB 0.786 31.070 30.300 -0.026 0.000 0.959 115 R HN 0.226 nan 8.270 nan 0.000 0.428 116 A N 4.236 127.053 122.820 -0.004 0.000 1.852 116 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 116 A C 2.325 179.909 177.584 -0.001 0.000 1.215 116 A CA 2.219 54.258 52.037 0.004 0.000 0.641 116 A CB -0.970 18.035 19.000 0.008 0.000 0.838 116 A HN 0.876 nan 8.150 nan 0.000 0.450 117 A N -1.073 121.744 122.820 -0.004 0.000 1.969 117 A HA -0.224 4.096 4.320 -0.000 0.000 0.223 117 A C 2.260 179.817 177.584 -0.045 0.000 1.218 117 A CA 2.816 54.847 52.037 -0.010 0.000 0.667 117 A CB -1.399 17.592 19.000 -0.015 0.000 0.826 117 A HN 0.691 nan 8.150 nan 0.000 0.472 118 V N -0.396 119.459 119.914 -0.098 0.000 2.229 118 V HA -0.294 3.826 4.120 -0.000 0.000 0.243 118 V C 2.476 178.460 176.094 -0.182 0.000 1.042 118 V CA 2.150 64.304 62.300 -0.243 0.000 1.000 118 V CB -1.005 30.621 31.823 -0.327 0.000 0.637 118 V HN 0.584 nan 8.190 nan 0.000 0.446 119 R N -0.058 120.405 120.500 -0.061 0.000 2.159 119 R HA -0.241 4.099 4.340 -0.000 0.000 0.249 119 R C 2.195 178.565 176.300 0.117 0.000 1.136 119 R CA 2.166 58.302 56.100 0.060 0.000 0.951 119 R CB -0.770 29.567 30.300 0.063 0.000 0.876 119 R HN 0.408 nan 8.270 nan 0.000 0.440 120 I N 0.642 121.281 120.570 0.115 0.000 2.076 120 I HA -0.258 3.912 4.170 -0.000 0.000 0.237 120 I C 2.703 178.936 176.117 0.194 0.000 1.059 120 I CA 1.659 63.090 61.300 0.218 0.000 1.317 120 I CB -1.807 36.345 38.000 0.254 0.000 1.037 120 I HN 0.188 nan 8.210 nan 0.000 0.398 121 A N 0.312 123.188 122.820 0.092 0.000 1.884 121 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 121 A C 2.271 179.956 177.584 0.168 0.000 1.197 121 A CA 2.094 54.170 52.037 0.065 0.000 0.637 121 A CB -1.379 17.605 19.000 -0.026 0.000 0.827 121 A HN 0.562 nan 8.150 nan 0.000 0.450 122 H N -1.752 117.353 119.070 0.058 0.000 2.269 122 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 122 H C 2.325 177.688 175.328 0.059 0.000 1.058 122 H CA 1.279 57.356 56.048 0.049 0.000 1.246 122 H CB -0.078 29.709 29.762 0.042 0.000 1.376 122 H HN 0.557 nan 8.280 nan 0.000 0.503 123 E N 1.194 121.527 120.200 0.223 0.000 2.164 123 E HA -0.226 4.124 4.350 -0.000 0.000 0.206 123 E C 2.182 178.859 176.600 0.129 0.000 1.032 123 E CA 1.234 57.725 56.400 0.151 0.000 0.832 123 E CB -0.522 29.277 29.700 0.164 0.000 0.742 123 E HN 0.358 nan 8.360 nan 0.000 0.460 124 L N -0.647 120.666 121.223 0.151 0.000 1.956 124 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 124 L C 2.700 179.609 176.870 0.066 0.000 1.073 124 L CA 2.200 57.104 54.840 0.106 0.000 0.762 124 L CB -0.398 41.739 42.059 0.130 0.000 0.889 124 L HN 0.292 nan 8.230 nan 0.000 0.433 125 M N -0.789 118.858 119.600 0.079 0.000 2.088 125 M HA -0.315 4.165 4.480 -0.000 0.000 0.256 125 M C 1.884 178.198 176.300 0.023 0.000 1.071 125 M CA 2.133 57.462 55.300 0.048 0.000 1.097 125 M CB -0.809 31.824 32.600 0.055 0.000 1.315 125 M HN 0.233 nan 8.290 nan 0.000 0.406 126 D N 0.476 120.889 120.400 0.021 0.000 2.126 126 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 126 D C 1.971 178.277 176.300 0.010 0.000 1.001 126 D CA 1.986 55.989 54.000 0.006 0.000 0.841 126 D CB -0.271 40.534 40.800 0.009 0.000 0.949 126 D HN 0.407 nan 8.370 nan 0.000 0.446 127 A N 0.862 123.695 122.820 0.023 0.000 1.884 127 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 127 A C 2.314 179.896 177.584 -0.003 0.000 1.197 127 A CA 2.902 54.947 52.037 0.014 0.000 0.637 127 A CB -1.269 17.741 19.000 0.017 0.000 0.827 127 A HN 0.264 nan 8.150 nan 0.000 0.450 128 A N -0.628 122.188 122.820 -0.007 0.000 1.869 128 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 128 A C 1.949 179.528 177.584 -0.007 0.000 1.203 128 A CA 2.041 54.071 52.037 -0.012 0.000 0.638 128 A CB -0.702 18.297 19.000 -0.002 0.000 0.831 128 A HN 0.538 nan 8.150 nan 0.000 0.450 129 E N -1.734 118.464 120.200 -0.003 0.000 2.070 129 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 129 E C 1.501 178.097 176.600 -0.006 0.000 1.004 129 E CA 1.585 57.982 56.400 -0.005 0.000 0.805 129 E CB -0.417 29.278 29.700 -0.008 0.000 0.744 129 E HN 1.005 nan 8.360 nan 0.000 0.451 130 G N 0.808 109.604 108.800 -0.005 0.000 2.200 130 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.145 130 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.145 130 G C 0.121 175.017 174.900 -0.006 0.000 1.021 130 G CA 0.178 45.275 45.100 -0.005 0.000 0.720 130 G HN 0.298 nan 8.290 nan 0.000 0.494 131 K N -0.331 120.065 120.400 -0.006 0.000 2.349 131 K HA 0.880 5.200 4.320 -0.000 0.000 0.243 131 K C 0.312 176.910 176.600 -0.004 0.000 1.058 131 K CA -0.741 55.541 56.287 -0.009 0.000 0.871 131 K CB 2.238 34.730 32.500 -0.013 0.000 1.337 131 K HN 1.674 nan 8.250 nan 0.000 0.469 132 G N -1.140 107.655 108.800 -0.008 0.000 2.674 132 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 132 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 132 G C 0.574 175.468 174.900 -0.009 0.000 1.195 132 G CA -0.359 44.741 45.100 0.000 0.000 0.776 132 G HN 0.844 nan 8.290 nan 0.000 0.654 133 G N 0.375 109.171 108.800 -0.007 0.000 2.550 133 G HA2 0.103 4.063 3.960 -0.000 0.000 0.222 133 G HA3 0.103 4.063 3.960 -0.000 0.000 0.222 133 G C 1.991 176.859 174.900 -0.052 0.000 1.113 133 G CA 3.037 48.120 45.100 -0.029 0.000 0.748 133 G HN 2.057 nan 8.290 nan 0.000 0.585 134 A N 0.151 122.969 122.820 -0.003 0.000 1.825 134 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 134 A C 2.564 180.121 177.584 -0.044 0.000 1.206 134 A CA 1.844 53.893 52.037 0.019 0.000 0.609 134 A CB -0.878 18.195 19.000 0.122 0.000 0.851 134 A HN 0.349 nan 8.150 nan 0.000 0.445 135 V N 1.265 121.179 119.914 -0.001 0.000 2.546 135 V HA -0.335 3.785 4.120 -0.000 0.000 0.254 135 V C 2.495 178.538 176.094 -0.085 0.000 1.076 135 V CA 2.453 64.744 62.300 -0.015 0.000 1.087 135 V CB -0.941 30.882 31.823 0.000 0.000 0.674 135 V HN 0.690 nan 8.190 nan 0.000 0.470 136 K N 0.801 121.138 120.400 -0.105 0.000 1.988 136 K HA -0.300 4.020 4.320 -0.000 0.000 0.221 136 K C 2.230 178.700 176.600 -0.215 0.000 1.053 136 K CA 2.324 58.534 56.287 -0.128 0.000 0.959 136 K CB -0.282 32.147 32.500 -0.119 0.000 0.728 136 K HN 0.461 nan 8.250 nan 0.000 0.447 137 K N 0.709 120.892 120.400 -0.362 0.000 2.015 137 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 137 K C 2.307 178.532 176.600 -0.626 0.000 1.052 137 K CA 1.630 57.548 56.287 -0.616 0.000 0.937 137 K CB -0.331 31.505 32.500 -1.106 0.000 0.719 137 K HN 0.108 nan 8.250 nan 0.000 0.446 138 K N 1.837 121.866 120.400 -0.617 0.000 2.052 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 138 K C 1.840 178.403 176.600 -0.061 0.000 1.053 138 K CA 1.919 58.123 56.287 -0.138 0.000 0.934 138 K CB -0.263 32.334 32.500 0.162 0.000 0.717 138 K HN 0.290 nan 8.250 nan 0.000 0.450 139 E N 0.161 120.312 120.200 -0.083 0.000 2.085 139 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 139 E C 1.868 178.434 176.600 -0.057 0.000 0.994 139 E CA 1.404 57.774 56.400 -0.049 0.000 0.801 139 E CB -0.069 29.600 29.700 -0.051 0.000 0.743 139 E HN 0.391 nan 8.360 nan 0.000 0.453 140 D N 0.261 120.599 120.400 -0.104 0.000 2.117 140 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 140 D C 2.168 178.434 176.300 -0.055 0.000 0.982 140 D CA 0.789 54.736 54.000 -0.087 0.000 0.828 140 D CB -0.077 40.650 40.800 -0.122 0.000 0.967 140 D HN 0.026 nan 8.370 nan 0.000 0.464 141 V N 1.786 121.662 119.914 -0.063 0.000 2.220 141 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 141 V C 2.361 178.481 176.094 0.042 0.000 1.049 141 V CA 1.784 64.098 62.300 0.023 0.000 1.003 141 V CB -0.620 31.283 31.823 0.134 0.000 0.634 141 V HN 0.178 nan 8.190 nan 0.000 0.444 142 E N -0.248 119.981 120.200 0.049 0.000 2.147 142 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 142 E C 2.433 179.046 176.600 0.022 0.000 1.005 142 E CA 1.511 57.935 56.400 0.040 0.000 0.810 142 E CB -0.257 29.465 29.700 0.037 0.000 0.736 142 E HN 0.507 nan 8.360 nan 0.000 0.460 143 R N -0.134 120.371 120.500 0.008 0.000 2.083 143 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 143 R C 2.409 178.717 176.300 0.012 0.000 1.137 143 R CA 1.542 57.644 56.100 0.003 0.000 0.951 143 R CB -0.182 30.112 30.300 -0.010 0.000 0.851 143 R HN 0.182 nan 8.270 nan 0.000 0.434 144 M N 0.622 120.233 119.600 0.018 0.000 2.065 144 M HA -0.066 4.414 4.480 -0.000 0.000 0.259 144 M C 1.596 177.922 176.300 0.043 0.000 1.071 144 M CA 1.252 56.571 55.300 0.032 0.000 1.109 144 M CB -1.311 31.311 32.600 0.038 0.000 1.313 144 M HN 0.102 nan 8.290 nan 0.000 0.408 145 A N 0.236 123.081 122.820 0.043 0.000 2.307 145 A HA 0.048 4.368 4.320 -0.000 0.000 0.271 145 A C 0.962 178.565 177.584 0.032 0.000 1.188 145 A CA -0.118 51.946 52.037 0.044 0.000 0.810 145 A CB -0.132 18.889 19.000 0.035 0.000 1.123 145 A HN 0.593 nan 8.150 nan 0.000 0.509 146 E N -2.749 117.466 120.200 0.026 0.000 2.499 146 E HA -0.295 4.055 4.350 -0.000 0.000 0.247 146 E C 0.443 177.046 176.600 0.005 0.000 1.257 146 E CA 1.290 57.696 56.400 0.009 0.000 0.717 146 E CB -1.950 27.753 29.700 0.005 0.000 1.264 146 E HN 1.313 nan 8.360 nan 0.000 0.407 147 A N -0.335 122.495 122.820 0.017 0.000 2.504 147 A HA 0.258 4.578 4.320 -0.000 0.000 0.263 147 A C 0.590 178.196 177.584 0.037 0.000 0.885 147 A CA -0.330 51.715 52.037 0.014 0.000 1.086 147 A CB 0.604 19.614 19.000 0.017 0.000 1.203 147 A HN 0.099 nan 8.150 nan 0.000 0.496 148 N N -0.456 118.274 118.700 0.051 0.000 2.036 148 N HA 0.038 4.778 4.740 -0.000 0.000 0.224 148 N C 0.809 176.349 175.510 0.049 0.000 1.381 148 N CA -0.237 52.892 53.050 0.131 0.000 0.746 148 N CB 0.326 38.963 38.487 0.250 0.000 1.213 148 N HN 0.230 nan 8.380 nan 0.000 0.524 149 R N 1.199 121.684 120.500 -0.025 0.000 2.204 149 R HA -0.104 4.236 4.340 -0.000 0.000 0.253 149 R C 1.470 177.667 176.300 -0.173 0.000 1.172 149 R CA 1.103 57.166 56.100 -0.061 0.000 0.994 149 R CB -0.413 29.843 30.300 -0.072 0.000 0.874 149 R HN 0.167 nan 8.270 nan 0.000 0.462 150 A N -0.302 122.304 122.820 -0.356 0.000 2.276 150 A HA -0.102 4.218 4.320 -0.000 0.000 0.205 150 A C 0.457 177.456 177.584 -0.975 0.000 1.234 150 A CA 0.805 52.423 52.037 -0.698 0.000 0.797 150 A CB -0.404 18.090 19.000 -0.843 0.000 0.769 150 A HN 0.471 nan 8.150 nan 0.000 0.491 151 Y N -3.374 116.917 120.300 -0.015 0.000 2.729 151 Y HA 0.328 4.878 4.550 -0.000 0.000 0.266 151 Y C 1.926 177.878 175.900 0.087 0.000 1.064 151 Y CA -0.063 58.027 58.100 -0.016 0.000 1.251 151 Y CB -0.041 38.401 38.460 -0.029 0.000 1.379 151 Y HN 0.197 nan 8.280 nan 0.000 0.569 152 A N 0.580 123.517 122.820 0.196 0.000 2.272 152 A HA -0.193 4.127 4.320 -0.000 0.000 0.213 152 A C 1.696 179.396 177.584 0.194 0.000 1.183 152 A CA 1.884 54.011 52.037 0.149 0.000 0.719 152 A CB -0.868 18.173 19.000 0.067 0.000 0.771 152 A HN 0.649 nan 8.150 nan 0.000 0.484 153 H N -3.361 115.696 119.070 -0.023 0.000 2.562 153 H HA 0.058 4.614 4.556 -0.000 0.000 0.267 153 H C 0.527 176.000 175.328 0.242 0.000 0.959 153 H CA 0.278 56.352 56.048 0.043 0.000 1.204 153 H CB -0.736 29.009 29.762 -0.029 0.000 1.430 153 H HN 0.670 nan 8.280 nan 0.000 0.545 154 Y N 1.904 122.124 120.300 -0.133 0.000 2.676 154 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 154 Y C 1.158 177.141 175.900 0.140 0.000 1.128 154 Y CA -1.184 56.883 58.100 -0.055 0.000 1.360 154 Y CB 0.237 38.689 38.460 -0.013 0.000 1.176 154 Y HN -0.078 nan 8.280 nan 0.000 0.518 155 R N 0.642 121.305 120.500 0.271 0.000 2.795 155 R HA -0.318 4.022 4.340 -0.000 0.000 0.190 155 R C 0.529 177.010 176.300 0.301 0.000 0.723 155 R CA 2.140 58.373 56.100 0.222 0.000 0.596 155 R CB -1.281 29.119 30.300 0.167 0.000 0.655 155 R HN 0.656 nan 8.270 nan 0.000 0.383 156 W N 0.000 121.337 121.300 0.062 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.042 0.000 1.226 156 W CB 0.000 29.482 29.460 0.036 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535