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 2ivk_1_C DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EAVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLMEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEMQVNFKQR KVMPPDRARG DATA SEQUENCE SIARTYLYMS QEYGFQLSKQ QQQLMQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc QTQ 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.575 177.584 -0.014 0.000 1.274 19 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 19 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 20 P HA 0.472 nan 4.420 nan 0.000 0.275 20 P C -2.407 174.887 177.300 -0.010 0.000 1.228 20 P CA -0.993 62.101 63.100 -0.010 0.000 0.786 20 P CB -0.152 31.555 31.700 0.011 0.000 0.927 21 P HA 0.052 nan 4.420 nan 0.000 0.269 21 P C -0.115 177.189 177.300 0.007 0.000 1.215 21 P CA 0.117 63.204 63.100 -0.022 0.000 0.780 21 P CB 0.892 32.563 31.700 -0.049 0.000 0.898 22 S N -0.002 115.708 115.700 0.018 0.000 2.591 22 S HA 0.043 4.517 4.470 0.007 0.000 0.235 22 S C 1.059 175.699 174.600 0.067 0.000 1.074 22 S CA 0.255 58.479 58.200 0.040 0.000 0.925 22 S CB -0.174 63.048 63.200 0.036 0.000 0.818 22 S HN 0.778 nan 8.310 nan 0.000 0.535 23 S N 0.940 116.682 115.700 0.071 0.000 2.672 23 S HA 0.421 4.894 4.470 0.007 0.000 0.276 23 S C 0.720 175.422 174.600 0.170 0.000 1.207 23 S CA -0.624 57.647 58.200 0.120 0.000 1.002 23 S CB 0.468 63.728 63.200 0.100 0.000 0.998 23 S HN 0.174 nan 8.310 nan 0.000 0.542 24 F N 2.488 122.458 119.950 0.033 0.000 2.120 24 F HA -0.102 4.413 4.527 -0.019 0.000 0.300 24 F C 2.401 178.196 175.800 -0.009 0.000 1.095 24 F CA 2.026 60.038 58.000 0.020 0.000 1.249 24 F CB -1.298 37.741 39.000 0.065 0.000 0.995 24 F HN 0.660 nan 8.300 nan 0.000 0.480 25 S N 0.530 116.223 115.700 -0.012 0.000 2.353 25 S HA -0.206 4.268 4.470 0.007 0.000 0.222 25 S C 2.391 176.899 174.600 -0.153 0.000 1.035 25 S CA 1.385 59.490 58.200 -0.159 0.000 1.025 25 S CB -1.116 62.054 63.200 -0.050 0.000 0.902 25 S HN 0.571 nan 8.310 nan 0.000 0.440 26 A N 1.787 124.565 122.820 -0.070 0.000 1.915 26 A HA -0.162 4.162 4.320 0.007 0.000 0.220 26 A C 2.348 179.854 177.584 -0.129 0.000 1.198 26 A CA 2.271 54.264 52.037 -0.074 0.000 0.647 26 A CB -1.357 17.625 19.000 -0.031 0.000 0.825 26 A HN 0.569 nan 8.150 nan 0.000 0.456 27 A N -0.543 122.197 122.820 -0.133 0.000 1.835 27 A HA -0.193 4.131 4.320 0.007 0.000 0.215 27 A C 2.088 179.448 177.584 -0.373 0.000 1.199 27 A CA 1.925 53.845 52.037 -0.195 0.000 0.615 27 A CB -0.632 18.308 19.000 -0.101 0.000 0.838 27 A HN 0.541 nan 8.150 nan 0.000 0.444 28 K N -0.380 119.715 120.400 -0.508 0.000 2.077 28 K HA -0.269 4.055 4.320 0.007 0.000 0.213 28 K C 2.313 178.593 176.600 -0.533 0.000 1.051 28 K CA 1.924 57.763 56.287 -0.747 0.000 0.929 28 K CB -0.349 31.784 32.500 -0.611 0.000 0.715 28 K HN 0.647 nan 8.250 nan 0.000 0.451 29 Q N 0.530 120.148 119.800 -0.304 0.000 2.061 29 Q HA -0.195 4.149 4.340 0.007 0.000 0.204 29 Q C 2.145 178.015 176.000 -0.218 0.000 0.984 29 Q CA 1.210 56.895 55.803 -0.196 0.000 0.846 29 Q CB -0.294 28.365 28.738 -0.132 0.000 0.902 29 Q HN 0.414 nan 8.270 nan 0.000 0.421 30 Q N 0.628 120.289 119.800 -0.232 0.000 2.050 30 Q HA -0.088 4.256 4.340 0.007 0.000 0.202 30 Q C 2.229 178.084 176.000 -0.241 0.000 0.980 30 Q CA 1.484 57.167 55.803 -0.199 0.000 0.840 30 Q CB -0.572 28.059 28.738 -0.180 0.000 0.898 30 Q HN 0.430 nan 8.270 nan 0.000 0.424 31 A N 0.766 123.334 122.820 -0.421 0.000 1.884 31 A HA -0.216 4.108 4.320 0.007 0.000 0.219 31 A C 2.484 179.929 177.584 -0.231 0.000 1.197 31 A CA 2.179 53.880 52.037 -0.561 0.000 0.637 31 A CB -1.025 17.028 19.000 -1.578 0.000 0.827 31 A HN 0.223 nan 8.150 nan 0.000 0.450 32 V N 0.195 119.975 119.914 -0.224 0.000 2.252 32 V HA -0.360 3.763 4.120 0.007 0.000 0.249 32 V C 2.431 178.373 176.094 -0.252 0.000 1.056 32 V CA 2.600 64.743 62.300 -0.261 0.000 1.022 32 V CB -0.877 30.715 31.823 -0.385 0.000 0.641 32 V HN 0.616 nan 8.190 nan 0.000 0.445 33 K N -0.188 120.111 120.400 -0.169 0.000 2.160 33 K HA -0.150 4.174 4.320 0.007 0.000 0.206 33 K C 1.973 178.572 176.600 -0.001 0.000 1.047 33 K CA 1.563 57.792 56.287 -0.098 0.000 0.930 33 K CB -0.325 32.128 32.500 -0.078 0.000 0.720 33 K HN 0.444 nan 8.250 nan 0.000 0.450 34 I N -0.213 120.392 120.570 0.059 0.000 2.133 34 I HA -0.249 3.925 4.170 0.007 0.000 0.238 34 I C 1.527 177.837 176.117 0.322 0.000 1.074 34 I CA 1.555 62.951 61.300 0.160 0.000 1.342 34 I CB -0.762 37.339 38.000 0.168 0.000 1.053 34 I HN 0.105 nan 8.210 nan 0.000 0.404 35 Y N 1.980 122.462 120.300 0.304 0.000 2.488 35 Y HA 0.003 4.558 4.550 0.009 0.000 0.319 35 Y C 2.405 178.464 175.900 0.265 0.000 1.212 35 Y CA 0.022 58.361 58.100 0.398 0.000 1.273 35 Y CB -0.692 38.141 38.460 0.623 0.000 1.074 35 Y HN 0.215 nan 8.280 nan 0.000 0.503 36 Q N 0.725 120.638 119.800 0.188 0.000 2.014 36 Q HA -0.206 4.138 4.340 0.007 0.000 0.207 36 Q C 1.159 177.301 176.000 0.236 0.000 0.993 36 Q CA 1.907 57.790 55.803 0.132 0.000 0.850 36 Q CB -0.409 28.358 28.738 0.049 0.000 0.916 36 Q HN 0.685 nan 8.270 nan 0.000 0.417 37 D N -1.829 118.656 120.400 0.143 0.000 2.434 37 D HA -0.044 4.599 4.640 0.007 0.000 0.232 37 D C -0.154 176.139 176.300 -0.012 0.000 1.166 37 D CA 0.026 54.075 54.000 0.081 0.000 0.830 37 D CB -0.336 40.510 40.800 0.077 0.000 0.960 37 D HN 0.191 nan 8.370 nan 0.000 0.497 38 H N 0.004 118.973 119.070 -0.168 0.000 2.823 38 H HA 0.285 4.842 4.556 0.001 0.000 0.222 38 H C -2.678 172.574 175.328 -0.126 0.000 1.414 38 H CA -1.146 54.635 56.048 -0.446 0.000 1.289 38 H CB 0.698 29.567 29.762 -1.488 0.000 1.970 38 H HN -0.114 nan 8.280 nan 0.000 0.517 39 P HA 0.054 nan 4.420 nan 0.000 0.238 39 P C -0.820 176.270 177.300 -0.350 0.000 1.679 39 P CA 0.414 63.370 63.100 -0.240 0.000 1.080 39 P CB -0.317 31.195 31.700 -0.313 0.000 1.961 40 I N 0.536 120.929 120.570 -0.295 0.000 2.512 40 I HA 0.140 4.314 4.170 0.007 0.000 0.287 40 I C 0.694 176.760 176.117 -0.085 0.000 1.069 40 I CA -1.164 59.980 61.300 -0.260 0.000 1.056 40 I CB 1.623 39.388 38.000 -0.392 0.000 1.229 40 I HN 0.067 nan 8.210 nan 0.000 0.429 41 S N 4.594 120.216 115.700 -0.130 0.000 2.568 41 S HA 0.106 4.580 4.470 0.007 0.000 0.282 41 S C 1.034 175.632 174.600 -0.004 0.000 1.338 41 S CA -0.046 58.107 58.200 -0.078 0.000 1.045 41 S CB 0.781 63.920 63.200 -0.101 0.000 0.873 41 S HN 0.494 nan 8.310 nan 0.000 0.516 42 F N 2.554 122.438 119.950 -0.111 0.000 2.075 42 F HA -0.037 4.783 4.527 0.489 0.000 0.297 42 F C 1.632 177.209 175.800 -0.372 0.000 1.113 42 F CA 1.545 59.406 58.000 -0.231 0.000 1.218 42 F CB -0.539 38.206 39.000 -0.425 0.000 0.984 42 F HN 0.761 nan 8.300 nan 0.000 0.472 43 Y N -1.670 118.660 120.300 0.050 0.000 2.177 43 Y HA -0.068 4.398 4.550 -0.139 0.000 0.291 43 Y C 2.661 178.498 175.900 -0.107 0.000 1.117 43 Y CA 1.400 59.464 58.100 -0.060 0.000 1.114 43 Y CB -1.177 37.321 38.460 0.063 0.000 1.017 43 Y HN -0.007 nan 8.280 nan 0.000 0.505 44 c N -0.514 118.145 118.600 0.098 0.000 2.514 44 c HA 0.345 4.919 4.570 0.007 0.000 0.271 44 c C 1.970 176.046 174.090 -0.023 0.000 1.399 44 c CA 0.653 57.010 56.329 0.047 0.000 1.765 44 c CB -1.023 41.551 42.510 0.107 0.000 1.893 44 c HN 0.900 nan 8.230 nan 0.000 0.531 45 G N 0.166 108.924 108.800 -0.069 0.000 2.176 45 G HA2 -0.259 3.705 3.960 0.007 0.000 0.252 45 G HA3 -0.259 3.705 3.960 0.007 0.000 0.252 45 G C 0.040 174.877 174.900 -0.104 0.000 1.024 45 G CA 0.159 45.201 45.100 -0.097 0.000 0.755 45 G HN 0.560 nan 8.290 nan 0.000 0.507 46 c N 0.609 119.145 118.600 -0.107 0.000 2.604 46 c HA 0.454 5.028 4.570 0.007 0.000 0.396 46 c C 0.826 174.805 174.090 -0.185 0.000 1.282 46 c CA -0.967 55.286 56.329 -0.127 0.000 2.292 46 c CB 0.712 43.143 42.510 -0.133 0.000 2.633 46 c HN 0.518 nan 8.230 nan 0.000 0.620 47 D N 1.564 121.855 120.400 -0.181 0.000 2.389 47 D HA 0.360 5.004 4.640 0.007 0.000 0.247 47 D C 0.017 176.143 176.300 -0.291 0.000 1.128 47 D CA 0.467 54.334 54.000 -0.222 0.000 0.884 47 D CB 0.667 41.363 40.800 -0.173 0.000 1.194 47 D HN 0.337 nan 8.370 nan 0.000 0.441 48 I N 0.983 121.315 120.570 -0.396 0.000 2.750 48 I HA 0.294 4.468 4.170 0.007 0.000 0.308 48 I C 0.342 176.124 176.117 -0.559 0.000 1.016 48 I CA -0.744 60.207 61.300 -0.581 0.000 1.098 48 I CB 1.991 39.407 38.000 -0.973 0.000 1.279 48 I HN 0.115 nan 8.210 nan 0.000 0.454 49 E N 4.182 124.063 120.200 -0.531 0.000 2.220 49 E HA 0.267 4.620 4.350 0.007 0.000 0.256 49 E C -1.844 174.598 176.600 -0.262 0.000 0.881 49 E CA -0.531 55.681 56.400 -0.313 0.000 0.766 49 E CB 1.255 30.851 29.700 -0.173 0.000 1.187 49 E HN 0.445 nan 8.360 nan 0.000 0.419 50 W N 3.610 124.898 121.300 -0.020 0.000 2.335 50 W HA 0.256 4.910 4.660 -0.011 0.000 0.306 50 W C 0.660 177.181 176.519 0.004 0.000 1.216 50 W CA -0.585 56.760 57.345 -0.000 0.000 1.237 50 W CB 0.938 30.414 29.460 0.027 0.000 1.243 50 W HN 0.206 nan 8.180 nan 0.000 0.493 51 Q N 3.824 123.809 119.800 0.309 0.000 2.607 51 Q HA 0.336 4.680 4.340 0.007 0.000 0.247 51 Q C 0.730 176.817 176.000 0.145 0.000 1.033 51 Q CA -0.043 55.861 55.803 0.168 0.000 0.769 51 Q CB 1.379 30.178 28.738 0.103 0.000 1.169 51 Q HN 0.844 nan 8.270 nan 0.000 0.508 52 G N 2.433 111.301 108.800 0.113 0.000 2.574 52 G HA2 -0.404 3.560 3.960 0.007 0.000 0.301 52 G HA3 -0.404 3.560 3.960 0.007 0.000 0.301 52 G C 0.665 175.594 174.900 0.049 0.000 1.166 52 G CA 0.437 45.574 45.100 0.062 0.000 0.971 52 G HN 0.533 nan 8.290 nan 0.000 0.542 53 K N 1.085 121.516 120.400 0.052 0.000 2.400 53 K HA 0.140 4.464 4.320 0.007 0.000 0.194 53 K C 0.923 177.598 176.600 0.124 0.000 1.033 53 K CA 0.532 56.848 56.287 0.049 0.000 1.021 53 K CB 0.265 32.782 32.500 0.028 0.000 0.808 53 K HN 0.395 nan 8.250 nan 0.000 0.505 54 K N 0.358 120.853 120.400 0.159 0.000 2.166 54 K HA 0.396 4.720 4.320 0.007 0.000 0.245 54 K C -0.176 176.629 176.600 0.341 0.000 0.967 54 K CA -0.680 55.725 56.287 0.197 0.000 0.863 54 K CB 1.916 34.482 32.500 0.111 0.000 1.107 54 K HN -0.025 nan 8.250 nan 0.000 0.436 55 G N 1.514 110.483 108.800 0.282 0.000 2.666 55 G HA2 0.484 4.448 3.960 0.007 0.000 0.303 55 G HA3 0.484 4.448 3.960 0.007 0.000 0.303 55 G C -1.136 173.678 174.900 -0.143 0.000 1.412 55 G CA -0.476 44.691 45.100 0.112 0.000 0.979 55 G HN 0.242 nan 8.290 nan 0.000 0.507 56 I N 3.737 124.192 120.570 -0.192 0.000 2.365 56 I HA 0.386 4.560 4.170 0.007 0.000 0.291 56 I C -1.943 174.015 176.117 -0.265 0.000 1.004 56 I CA -3.787 57.403 61.300 -0.183 0.000 1.311 56 I CB 1.453 39.379 38.000 -0.123 0.000 1.401 56 I HN 0.228 nan 8.210 nan 0.000 0.491 57 P HA 0.232 nan 4.420 nan 0.000 0.298 57 P C -0.793 176.396 177.300 -0.186 0.000 1.314 57 P CA -0.680 62.272 63.100 -0.247 0.000 0.854 57 P CB 0.917 32.461 31.700 -0.260 0.000 1.019 58 N N 3.312 121.907 118.700 -0.174 0.000 2.868 58 N HA 0.123 4.867 4.740 0.007 0.000 0.252 58 N C 1.363 176.822 175.510 -0.086 0.000 1.130 58 N CA -0.392 52.587 53.050 -0.119 0.000 1.026 58 N CB -0.133 38.286 38.487 -0.115 0.000 1.335 58 N HN 0.295 nan 8.380 nan 0.000 0.516 59 L N 1.249 122.431 121.223 -0.068 0.000 1.989 59 L HA -0.195 4.149 4.340 0.007 0.000 0.211 59 L C 2.417 179.314 176.870 0.045 0.000 1.071 59 L CA 1.314 56.154 54.840 -0.000 0.000 0.749 59 L CB -0.496 41.590 42.059 0.045 0.000 0.890 59 L HN 0.628 nan 8.230 nan 0.000 0.431 60 E N 0.285 120.498 120.200 0.022 0.000 2.130 60 E HA -0.258 4.096 4.350 0.007 0.000 0.196 60 E C 1.965 178.570 176.600 0.008 0.000 0.998 60 E CA 2.084 58.496 56.400 0.021 0.000 0.806 60 E CB 0.036 29.739 29.700 0.006 0.000 0.738 60 E HN 0.590 nan 8.360 nan 0.000 0.459 61 T N -2.082 112.465 114.554 -0.012 0.000 3.160 61 T HA -0.042 4.312 4.350 0.007 0.000 0.257 61 T C 1.636 176.326 174.700 -0.017 0.000 1.147 61 T CA 0.613 62.700 62.100 -0.021 0.000 1.064 61 T CB -0.582 68.261 68.868 -0.041 0.000 0.949 61 T HN 0.328 nan 8.240 nan 0.000 0.526 62 c N 0.036 118.636 118.600 0.002 0.000 2.969 62 c HA 0.787 5.360 4.570 0.007 0.000 0.260 62 c C 1.601 175.726 174.090 0.060 0.000 1.618 62 c CA -0.896 55.441 56.329 0.014 0.000 1.774 62 c CB -1.282 41.230 42.510 0.002 0.000 3.063 62 c HN 0.667 nan 8.230 nan 0.000 0.506 63 G N 1.571 110.404 108.800 0.055 0.000 2.424 63 G HA2 -0.311 3.653 3.960 0.007 0.000 0.294 63 G HA3 -0.311 3.653 3.960 0.007 0.000 0.294 63 G C -0.297 174.669 174.900 0.111 0.000 0.939 63 G CA 0.860 45.999 45.100 0.065 0.000 1.143 63 G HN 1.110 nan 8.290 nan 0.000 0.507 64 Y N -0.311 120.003 120.300 0.024 0.000 2.313 64 Y HA 0.516 5.068 4.550 0.004 0.000 0.332 64 Y C 0.517 176.455 175.900 0.065 0.000 1.071 64 Y CA -0.899 57.236 58.100 0.060 0.000 1.169 64 Y CB 1.197 39.687 38.460 0.050 0.000 1.192 64 Y HN 0.283 nan 8.280 nan 0.000 0.487 65 Q N 5.992 125.548 119.800 -0.407 0.000 2.466 65 Q HA 0.387 4.731 4.340 0.007 0.000 0.242 65 Q C -1.019 174.757 176.000 -0.374 0.000 1.046 65 Q CA -0.636 55.008 55.803 -0.264 0.000 0.841 65 Q CB 0.647 29.267 28.738 -0.197 0.000 1.193 65 Q HN 0.753 nan 8.270 nan 0.000 0.508 66 V N 3.920 123.821 119.914 -0.021 0.000 2.902 66 V HA -0.231 3.893 4.120 0.007 0.000 0.297 66 V C 1.425 177.526 176.094 0.012 0.000 1.230 66 V CA 1.271 63.681 62.300 0.183 0.000 1.344 66 V CB 0.668 32.618 31.823 0.212 0.000 0.889 66 V HN 0.868 nan 8.190 nan 0.000 0.515 67 R N 2.788 123.329 120.500 0.069 0.000 2.103 67 R HA 0.153 4.497 4.340 0.007 0.000 0.212 67 R C 1.473 177.793 176.300 0.034 0.000 1.107 67 R CA 0.736 56.826 56.100 -0.017 0.000 1.025 67 R CB 0.154 30.439 30.300 -0.025 0.000 0.929 67 R HN 0.767 nan 8.270 nan 0.000 0.456 68 K N -1.523 118.926 120.400 0.082 0.000 2.782 68 K HA 0.106 4.430 4.320 0.007 0.000 0.193 68 K C -0.104 176.537 176.600 0.068 0.000 1.592 68 K CA -0.013 56.310 56.287 0.060 0.000 1.247 68 K CB 0.957 33.487 32.500 0.050 0.000 1.691 68 K HN -0.005 nan 8.250 nan 0.000 0.605 69 Q N 2.178 122.036 119.800 0.096 0.000 2.673 69 Q HA 0.115 4.459 4.340 0.007 0.000 0.224 69 Q C 0.521 176.572 176.000 0.086 0.000 1.226 69 Q CA -0.171 55.680 55.803 0.081 0.000 1.019 69 Q CB 1.397 30.181 28.738 0.077 0.000 1.312 69 Q HN 0.079 nan 8.270 nan 0.000 0.566 70 Q N 0.627 120.468 119.800 0.068 0.000 2.096 70 Q HA -0.179 4.165 4.340 0.007 0.000 0.204 70 Q C 1.319 177.343 176.000 0.039 0.000 0.982 70 Q CA 2.359 58.198 55.803 0.061 0.000 0.850 70 Q CB 0.119 28.884 28.738 0.044 0.000 0.901 70 Q HN 0.609 nan 8.270 nan 0.000 0.422 71 T N -0.240 114.332 114.554 0.030 0.000 2.643 71 T HA -0.158 4.196 4.350 0.007 0.000 0.264 71 T C 1.744 176.450 174.700 0.009 0.000 1.045 71 T CA 1.481 63.590 62.100 0.016 0.000 1.155 71 T CB -0.314 68.563 68.868 0.015 0.000 0.863 71 T HN 0.300 nan 8.240 nan 0.000 0.420 72 R N 0.797 121.308 120.500 0.019 0.000 2.120 72 R HA 0.040 4.384 4.340 0.007 0.000 0.234 72 R C 2.404 178.699 176.300 -0.009 0.000 1.123 72 R CA 1.107 57.214 56.100 0.011 0.000 0.975 72 R CB -0.338 29.979 30.300 0.029 0.000 0.866 72 R HN 0.382 nan 8.270 nan 0.000 0.446 73 A N -0.807 122.018 122.820 0.008 0.000 2.209 73 A HA -0.028 4.296 4.320 0.007 0.000 0.212 73 A C 1.728 179.238 177.584 -0.123 0.000 1.158 73 A CA 1.095 53.103 52.037 -0.047 0.000 0.742 73 A CB -0.050 19.001 19.000 0.085 0.000 0.790 73 A HN 0.270 nan 8.150 nan 0.000 0.472 74 S N -0.586 115.072 115.700 -0.071 0.000 2.572 74 S HA 0.193 4.667 4.470 0.007 0.000 0.228 74 S C 0.588 175.132 174.600 -0.094 0.000 0.963 74 S CA -0.415 57.734 58.200 -0.084 0.000 0.939 74 S CB -0.304 62.870 63.200 -0.043 0.000 0.804 74 S HN 0.756 nan 8.310 nan 0.000 0.480 75 R N -0.215 120.226 120.500 -0.099 0.000 2.867 75 R HA 0.601 4.945 4.340 0.007 0.000 0.268 75 R C -1.252 174.967 176.300 -0.135 0.000 1.014 75 R CA -0.970 55.073 56.100 -0.095 0.000 0.946 75 R CB 0.579 30.851 30.300 -0.047 0.000 1.208 75 R HN 0.044 nan 8.270 nan 0.000 0.477 76 I N 1.936 122.417 120.570 -0.149 0.000 2.307 76 I HA 0.254 4.428 4.170 0.007 0.000 0.289 76 I C -0.288 175.697 176.117 -0.218 0.000 1.021 76 I CA -0.407 60.758 61.300 -0.226 0.000 1.224 76 I CB 1.312 39.121 38.000 -0.319 0.000 1.376 76 I HN 0.710 nan 8.210 nan 0.000 0.470 77 E N 5.366 125.463 120.200 -0.172 0.000 2.156 77 E HA 0.205 4.559 4.350 0.007 0.000 0.279 77 E C -1.264 175.289 176.600 -0.079 0.000 0.965 77 E CA -0.591 55.767 56.400 -0.069 0.000 0.789 77 E CB 1.263 30.980 29.700 0.029 0.000 1.098 77 E HN 0.340 nan 8.360 nan 0.000 0.397 78 W N 2.820 124.170 121.300 0.084 0.000 2.446 78 W HA 0.078 4.702 4.660 -0.059 0.000 0.316 78 W C 0.655 177.292 176.519 0.196 0.000 1.376 78 W CA -0.137 57.267 57.345 0.099 0.000 1.300 78 W CB 0.297 29.779 29.460 0.037 0.000 1.351 78 W HN 0.477 nan 8.180 nan 0.000 0.530 79 E N 2.935 123.367 120.200 0.387 0.000 2.175 79 E HA 0.601 4.955 4.350 0.007 0.000 0.278 79 E C -0.483 176.295 176.600 0.297 0.000 0.969 79 E CA -0.909 55.685 56.400 0.323 0.000 0.796 79 E CB 1.182 31.058 29.700 0.293 0.000 1.104 79 E HN 0.449 nan 8.360 nan 0.000 0.395 80 A N 4.808 127.779 122.820 0.252 0.000 2.444 80 A HA 0.169 4.493 4.320 0.007 0.000 0.287 80 A C 1.176 178.881 177.584 0.201 0.000 1.195 80 A CA -0.467 51.693 52.037 0.203 0.000 0.858 80 A CB 0.105 19.198 19.000 0.155 0.000 1.117 80 A HN 0.671 nan 8.150 nan 0.000 0.521 81 V N 3.538 123.569 119.914 0.196 0.000 2.231 81 V HA -0.220 3.904 4.120 0.007 0.000 0.250 81 V C 1.311 177.570 176.094 0.274 0.000 1.058 81 V CA 1.899 64.383 62.300 0.307 0.000 1.022 81 V CB -0.950 30.992 31.823 0.197 0.000 0.640 81 V HN 0.580 nan 8.190 nan 0.000 0.445 82 V N 2.606 122.547 119.914 0.045 0.000 2.389 82 V HA 0.228 4.351 4.120 0.007 0.000 0.264 82 V C -2.247 173.891 176.094 0.072 0.000 1.049 82 V CA -1.678 60.532 62.300 -0.151 0.000 0.932 82 V CB 0.468 32.167 31.823 -0.205 0.000 1.011 82 V HN 0.353 nan 8.190 nan 0.000 0.475 83 P HA -0.049 nan 4.420 nan 0.000 0.259 83 P C 0.865 178.023 177.300 -0.236 0.000 1.163 83 P CA 0.497 63.595 63.100 -0.003 0.000 0.760 83 P CB 0.636 32.367 31.700 0.053 0.000 0.762 84 A N 3.682 126.295 122.820 -0.345 0.000 1.958 84 A HA -0.228 4.096 4.320 0.007 0.000 0.221 84 A C 1.977 179.123 177.584 -0.730 0.000 1.178 84 A CA 1.719 53.172 52.037 -0.972 0.000 0.642 84 A CB -1.865 17.026 19.000 -0.181 0.000 0.816 84 A HN 0.714 nan 8.150 nan 0.000 0.453 85 W N 0.321 121.402 121.300 -0.366 0.000 2.321 85 W HA -0.272 4.384 4.660 -0.007 0.000 0.306 85 W C 2.336 178.426 176.519 -0.716 0.000 1.217 85 W CA 2.172 59.157 57.345 -0.601 0.000 1.257 85 W CB -0.261 29.078 29.460 -0.202 0.000 1.145 85 W HN 0.497 nan 8.180 nan 0.000 0.509 86 Q N -0.566 119.083 119.800 -0.252 0.000 2.291 86 Q HA -0.193 4.151 4.340 0.007 0.000 0.206 86 Q C 1.243 176.942 176.000 -0.503 0.000 0.976 86 Q CA 1.550 57.154 55.803 -0.331 0.000 0.875 86 Q CB -0.411 28.303 28.738 -0.040 0.000 0.927 86 Q HN 0.498 nan 8.270 nan 0.000 0.450 87 F N -4.513 115.130 119.950 -0.511 0.000 2.735 87 F HA 0.595 5.108 4.527 -0.024 0.000 0.308 87 F C 0.797 176.404 175.800 -0.322 0.000 1.112 87 F CA -0.075 57.611 58.000 -0.523 0.000 1.235 87 F CB 0.127 38.700 39.000 -0.712 0.000 1.027 87 F HN -0.101 nan 8.300 nan 0.000 0.528 88 G N 0.174 108.633 108.800 -0.568 0.000 2.599 88 G HA2 -0.030 3.934 3.960 0.007 0.000 0.196 88 G HA3 -0.030 3.934 3.960 0.007 0.000 0.196 88 G C 1.362 175.670 174.900 -0.987 0.000 1.148 88 G CA 0.508 45.331 45.100 -0.462 0.000 0.809 88 G HN 0.501 nan 8.290 nan 0.000 0.764 89 H N 1.818 119.803 119.070 -1.808 0.000 2.489 89 H HA -0.118 4.444 4.556 0.009 0.000 0.295 89 H C 1.731 176.578 175.328 -0.801 0.000 1.082 89 H CA 1.499 56.447 56.048 -1.834 0.000 1.295 89 H CB -0.691 27.803 29.762 -2.113 0.000 1.380 89 H HN 0.585 nan 8.280 nan 0.000 0.548 90 H N 0.054 118.504 119.070 -1.033 0.000 2.551 90 H HA 0.273 4.831 4.556 0.003 0.000 0.266 90 H C 0.708 175.832 175.328 -0.340 0.000 0.964 90 H CA -0.334 55.281 56.048 -0.722 0.000 1.180 90 H CB 0.060 29.451 29.762 -0.619 0.000 1.408 90 H HN 0.149 nan 8.280 nan 0.000 0.563 91 R N 1.071 121.227 120.500 -0.574 0.000 2.801 91 R HA 0.009 4.353 4.340 0.007 0.000 0.273 91 R C 1.533 177.760 176.300 -0.122 0.000 1.080 91 R CA 0.000 55.922 56.100 -0.296 0.000 1.197 91 R CB 0.930 31.089 30.300 -0.235 0.000 1.109 91 R HN 0.309 nan 8.270 nan 0.000 0.535 92 Q N 0.453 120.213 119.800 -0.067 0.000 2.020 92 Q HA -0.163 4.181 4.340 0.007 0.000 0.198 92 Q C 2.329 178.325 176.000 -0.007 0.000 0.974 92 Q CA 2.018 57.804 55.803 -0.028 0.000 0.829 92 Q CB -0.086 28.639 28.738 -0.022 0.000 0.894 92 Q HN 0.909 nan 8.270 nan 0.000 0.433 93 c N -0.479 118.109 118.600 -0.020 0.000 2.391 93 c HA -0.151 4.423 4.570 0.007 0.000 0.276 93 c C 2.298 176.380 174.090 -0.014 0.000 1.217 93 c CA 0.358 56.663 56.329 -0.040 0.000 1.766 93 c CB -1.935 40.524 42.510 -0.085 0.000 2.046 93 c HN 0.714 nan 8.230 nan 0.000 0.475 94 W N 1.404 122.578 121.300 -0.210 0.000 2.467 94 W HA -0.004 4.653 4.660 -0.005 0.000 0.275 94 W C 2.254 178.711 176.519 -0.104 0.000 1.239 94 W CA 1.465 58.698 57.345 -0.186 0.000 1.266 94 W CB -0.341 28.994 29.460 -0.209 0.000 1.112 94 W HN 0.483 nan 8.180 nan 0.000 0.576 95 Q N 0.560 120.468 119.800 0.179 0.000 2.049 95 Q HA -0.141 4.203 4.340 0.007 0.000 0.198 95 Q C 2.061 178.092 176.000 0.052 0.000 0.971 95 Q CA 1.574 57.444 55.803 0.111 0.000 0.833 95 Q CB -0.478 28.288 28.738 0.047 0.000 0.896 95 Q HN 0.372 nan 8.270 nan 0.000 0.434 96 K N -0.549 119.859 120.400 0.014 0.000 2.001 96 K HA -0.007 4.317 4.320 0.007 0.000 0.208 96 K C 1.176 177.752 176.600 -0.040 0.000 1.048 96 K CA 1.283 57.562 56.287 -0.014 0.000 0.932 96 K CB 0.028 32.513 32.500 -0.026 0.000 0.715 96 K HN 0.161 nan 8.250 nan 0.000 0.437 97 G N 0.667 109.417 108.800 -0.083 0.000 4.412 97 G HA2 0.447 4.411 3.960 0.007 0.000 0.262 97 G HA3 0.447 4.411 3.960 0.007 0.000 0.262 97 G C 0.218 174.953 174.900 -0.275 0.000 1.142 97 G CA -0.235 44.782 45.100 -0.138 0.000 0.783 97 G HN 0.406 nan 8.290 nan 0.000 0.533 98 G N 1.296 109.876 108.800 -0.366 0.000 2.546 98 G HA2 -0.385 3.579 3.960 0.007 0.000 0.346 98 G HA3 -0.385 3.579 3.960 0.007 0.000 0.346 98 G C 1.303 175.535 174.900 -1.113 0.000 1.334 98 G CA 0.821 45.415 45.100 -0.844 0.000 0.925 98 G HN 0.869 nan 8.290 nan 0.000 0.537 99 R N -0.053 119.635 120.500 -1.352 0.000 2.083 99 R HA -0.099 4.245 4.340 0.007 0.000 0.237 99 R C 2.625 178.580 176.300 -0.576 0.000 1.137 99 R CA 2.195 57.627 56.100 -1.113 0.000 0.951 99 R CB -0.433 29.386 30.300 -0.801 0.000 0.851 99 R HN 0.545 nan 8.270 nan 0.000 0.434 100 K N 0.376 120.547 120.400 -0.382 0.000 2.074 100 K HA -0.170 4.153 4.320 0.007 0.000 0.209 100 K C 2.015 178.484 176.600 -0.218 0.000 1.048 100 K CA 1.713 57.868 56.287 -0.220 0.000 0.926 100 K CB -0.256 32.153 32.500 -0.152 0.000 0.713 100 K HN 0.188 nan 8.250 nan 0.000 0.444 101 N N 0.592 119.132 118.700 -0.267 0.000 2.013 101 N HA -0.172 4.572 4.740 0.007 0.000 0.195 101 N C 1.671 177.041 175.510 -0.234 0.000 1.051 101 N CA 1.611 54.535 53.050 -0.210 0.000 0.851 101 N CB -0.686 37.680 38.487 -0.201 0.000 1.044 101 N HN 0.182 nan 8.380 nan 0.000 0.422 102 c N -0.145 118.226 118.600 -0.381 0.000 2.385 102 c HA -0.102 4.472 4.570 0.007 0.000 0.275 102 c C 3.084 176.941 174.090 -0.390 0.000 1.207 102 c CA 1.402 57.429 56.329 -0.504 0.000 1.760 102 c CB -1.382 40.536 42.510 -0.986 0.000 2.051 102 c HN 0.557 nan 8.230 nan 0.000 0.467 103 S N -0.587 114.917 115.700 -0.325 0.000 2.474 103 S HA -0.143 4.331 4.470 0.007 0.000 0.235 103 S C 1.952 176.590 174.600 0.062 0.000 0.997 103 S CA 1.431 59.670 58.200 0.065 0.000 0.949 103 S CB -0.304 62.968 63.200 0.119 0.000 0.766 103 S HN 0.718 nan 8.310 nan 0.000 0.517 104 K N -0.175 120.213 120.400 -0.020 0.000 2.168 104 K HA 0.125 4.449 4.320 0.007 0.000 0.201 104 K C 0.943 177.548 176.600 0.009 0.000 1.049 104 K CA 1.051 57.340 56.287 0.002 0.000 0.974 104 K CB 0.004 32.489 32.500 -0.025 0.000 0.792 104 K HN 0.304 nan 8.250 nan 0.000 0.463 105 N N 0.279 118.972 118.700 -0.012 0.000 2.332 105 N HA -0.035 4.709 4.740 0.007 0.000 0.190 105 N C -0.631 174.891 175.510 0.021 0.000 1.117 105 N CA 0.087 53.138 53.050 0.001 0.000 0.883 105 N CB 0.594 39.070 38.487 -0.018 0.000 1.089 105 N HN 0.052 nan 8.380 nan 0.000 0.480 106 D N 0.902 121.320 120.400 0.029 0.000 2.479 106 D HA 0.041 4.685 4.640 0.007 0.000 0.218 106 D C 1.043 177.426 176.300 0.139 0.000 1.131 106 D CA -0.181 53.862 54.000 0.071 0.000 0.916 106 D CB 0.861 41.696 40.800 0.060 0.000 1.022 106 D HN -0.072 nan 8.370 nan 0.000 0.515 107 Q N 2.626 122.489 119.800 0.105 0.000 2.047 107 Q HA -0.281 4.063 4.340 0.007 0.000 0.211 107 Q C 1.530 177.612 176.000 0.137 0.000 1.005 107 Q CA 1.904 57.773 55.803 0.110 0.000 0.866 107 Q CB -0.107 28.678 28.738 0.078 0.000 0.938 107 Q HN 0.467 nan 8.270 nan 0.000 0.414 108 Q N -0.815 119.064 119.800 0.132 0.000 2.118 108 Q HA -0.204 4.140 4.340 0.007 0.000 0.211 108 Q C 2.041 178.137 176.000 0.160 0.000 0.998 108 Q CA 2.007 57.892 55.803 0.137 0.000 0.872 108 Q CB -0.687 28.129 28.738 0.130 0.000 0.925 108 Q HN 0.560 nan 8.270 nan 0.000 0.414 109 F N 1.314 121.300 119.950 0.060 0.000 2.102 109 F HA -0.205 4.331 4.527 0.014 0.000 0.298 109 F C 2.344 178.196 175.800 0.087 0.000 1.105 109 F CA 1.507 59.563 58.000 0.094 0.000 1.239 109 F CB -0.059 39.003 39.000 0.103 0.000 0.991 109 F HN 0.019 nan 8.300 nan 0.000 0.474 110 R N 0.254 120.935 120.500 0.301 0.000 2.117 110 R HA -0.214 4.129 4.340 0.007 0.000 0.243 110 R C 2.310 178.633 176.300 0.037 0.000 1.143 110 R CA 1.816 58.026 56.100 0.182 0.000 0.968 110 R CB -0.941 29.464 30.300 0.175 0.000 0.863 110 R HN 0.424 nan 8.270 nan 0.000 0.444 111 L N 0.451 121.688 121.223 0.024 0.000 2.027 111 L HA -0.140 4.204 4.340 0.007 0.000 0.206 111 L C 2.408 179.211 176.870 -0.112 0.000 1.074 111 L CA 1.281 56.128 54.840 0.011 0.000 0.745 111 L CB -0.037 42.068 42.059 0.077 0.000 0.898 111 L HN 0.204 nan 8.230 nan 0.000 0.433 112 M N -0.387 119.002 119.600 -0.353 0.000 2.099 112 M HA -0.228 4.256 4.480 0.007 0.000 0.262 112 M C 2.078 177.991 176.300 -0.644 0.000 1.067 112 M CA 2.212 56.973 55.300 -0.898 0.000 1.124 112 M CB -0.570 31.155 32.600 -1.458 0.000 1.353 112 M HN 0.320 nan 8.290 nan 0.000 0.410 113 E N 0.826 120.769 120.200 -0.430 0.000 2.338 113 E HA -0.096 4.258 4.350 0.007 0.000 0.197 113 E C 1.430 178.003 176.600 -0.045 0.000 1.007 113 E CA 1.148 57.416 56.400 -0.219 0.000 0.849 113 E CB -0.200 29.258 29.700 -0.404 0.000 0.774 113 E HN 0.458 nan 8.360 nan 0.000 0.506 114 A N 1.283 124.098 122.820 -0.008 0.000 2.337 114 A HA 0.003 4.326 4.320 0.007 0.000 0.227 114 A C 0.524 178.125 177.584 0.030 0.000 1.259 114 A CA -0.096 51.992 52.037 0.084 0.000 0.870 114 A CB -0.025 19.018 19.000 0.071 0.000 0.927 114 A HN 0.147 nan 8.150 nan 0.000 0.497 115 D N 0.825 121.227 120.400 0.003 0.000 2.348 115 D HA 0.144 4.788 4.640 0.007 0.000 0.259 115 D C 1.053 177.366 176.300 0.023 0.000 1.296 115 D CA -0.002 54.034 54.000 0.060 0.000 0.931 115 D CB 0.320 41.187 40.800 0.112 0.000 1.067 115 D HN 0.336 nan 8.370 nan 0.000 0.503 116 L N 3.604 124.775 121.223 -0.086 0.000 2.351 116 L HA -0.201 4.143 4.340 0.007 0.000 0.220 116 L C 1.869 178.606 176.870 -0.222 0.000 1.127 116 L CA 0.784 55.506 54.840 -0.196 0.000 0.786 116 L CB -0.330 41.552 42.059 -0.296 0.000 0.914 116 L HN 0.516 nan 8.230 nan 0.000 0.443 117 H N -1.636 117.414 119.070 -0.034 0.000 2.535 117 H HA -0.000 4.553 4.556 -0.005 0.000 0.273 117 H C 1.483 176.808 175.328 -0.005 0.000 0.983 117 H CA 0.770 56.755 56.048 -0.105 0.000 1.238 117 H CB 0.152 29.679 29.762 -0.392 0.000 1.412 117 H HN 0.326 nan 8.280 nan 0.000 0.562 118 N N 0.196 118.987 118.700 0.152 0.000 2.236 118 N HA 0.061 4.805 4.740 0.007 0.000 0.196 118 N C -0.501 175.079 175.510 0.117 0.000 1.114 118 N CA 0.013 53.146 53.050 0.138 0.000 0.859 118 N CB 0.388 38.958 38.487 0.138 0.000 0.982 118 N HN 0.060 nan 8.380 nan 0.000 0.493 119 L N 0.934 122.225 121.223 0.113 0.000 2.272 119 L HA 0.485 4.829 4.340 0.007 0.000 0.289 119 L C -0.182 176.838 176.870 0.251 0.000 1.032 119 L CA -0.630 54.316 54.840 0.176 0.000 0.810 119 L CB 1.628 43.738 42.059 0.085 0.000 1.205 119 L HN 0.054 nan 8.230 nan 0.000 0.422 120 T N 0.341 115.087 114.554 0.319 0.000 2.909 120 T HA 0.555 4.909 4.350 0.007 0.000 0.299 120 T C -2.945 171.871 174.700 0.194 0.000 1.073 120 T CA -2.226 60.040 62.100 0.277 0.000 0.999 120 T CB 2.268 71.015 68.868 -0.202 0.000 1.098 120 T HN 0.257 nan 8.240 nan 0.000 0.477 121 P HA 0.495 nan 4.420 nan 0.000 0.276 121 P C -0.931 176.226 177.300 -0.239 0.000 1.243 121 P CA -0.095 62.524 63.100 -0.802 0.000 0.768 121 P CB 0.782 31.965 31.700 -0.861 0.000 0.856 122 A N 4.315 127.023 122.820 -0.187 0.000 2.609 122 A HA 0.536 4.860 4.320 0.007 0.000 0.291 122 A C -0.456 177.088 177.584 -0.067 0.000 1.096 122 A CA -0.922 51.133 52.037 0.030 0.000 0.684 122 A CB 0.848 20.058 19.000 0.352 0.000 1.282 122 A HN 0.435 nan 8.150 nan 0.000 0.412 123 I N 2.391 122.917 120.570 -0.072 0.000 2.578 123 I HA 0.080 4.254 4.170 0.007 0.000 0.286 123 I C 1.832 177.889 176.117 -0.101 0.000 1.126 123 I CA 0.720 61.914 61.300 -0.177 0.000 1.380 123 I CB 0.744 38.533 38.000 -0.351 0.000 1.408 123 I HN 0.939 nan 8.210 nan 0.000 0.532 124 G N 4.792 113.540 108.800 -0.087 0.000 2.545 124 G HA2 -0.324 3.640 3.960 0.007 0.000 0.222 124 G HA3 -0.324 3.640 3.960 0.007 0.000 0.222 124 G C 1.405 176.305 174.900 0.000 0.000 1.126 124 G CA 0.941 46.023 45.100 -0.030 0.000 0.754 124 G HN 0.779 nan 8.290 nan 0.000 0.583 125 E N -0.258 119.950 120.200 0.013 0.000 2.118 125 E HA -0.109 4.245 4.350 0.007 0.000 0.195 125 E C 2.655 179.314 176.600 0.098 0.000 0.992 125 E CA 1.106 57.567 56.400 0.102 0.000 0.804 125 E CB -0.088 29.747 29.700 0.224 0.000 0.741 125 E HN 0.315 nan 8.360 nan 0.000 0.458 126 V N 1.780 121.700 119.914 0.011 0.000 2.261 126 V HA -0.275 3.849 4.120 0.007 0.000 0.246 126 V C 2.402 178.437 176.094 -0.098 0.000 1.047 126 V CA 1.980 64.211 62.300 -0.115 0.000 1.015 126 V CB -0.821 30.878 31.823 -0.207 0.000 0.642 126 V HN 0.389 nan 8.190 nan 0.000 0.446 127 N N 0.887 119.559 118.700 -0.047 0.000 2.132 127 N HA -0.160 4.584 4.740 0.007 0.000 0.191 127 N C 1.696 177.188 175.510 -0.029 0.000 1.015 127 N CA 2.170 55.213 53.050 -0.011 0.000 0.864 127 N CB -0.553 37.964 38.487 0.050 0.000 1.006 127 N HN 0.463 nan 8.380 nan 0.000 0.430 128 G N -0.218 108.577 108.800 -0.008 0.000 2.456 128 G HA2 -0.158 3.806 3.960 0.007 0.000 0.213 128 G HA3 -0.158 3.806 3.960 0.007 0.000 0.213 128 G C 1.256 176.144 174.900 -0.020 0.000 1.215 128 G CA 0.649 45.744 45.100 -0.008 0.000 0.805 128 G HN 0.261 nan 8.290 nan 0.000 0.537 129 D N 0.152 120.590 120.400 0.063 0.000 2.149 129 D HA -0.124 4.520 4.640 0.007 0.000 0.194 129 D C 2.349 178.649 176.300 0.000 0.000 1.001 129 D CA 0.642 54.746 54.000 0.173 0.000 0.849 129 D CB -0.184 40.826 40.800 0.350 0.000 0.939 129 D HN 0.194 nan 8.370 nan 0.000 0.449 130 R N 0.753 121.165 120.500 -0.145 0.000 2.148 130 R HA -0.108 4.236 4.340 0.007 0.000 0.227 130 R C 1.293 177.175 176.300 -0.697 0.000 1.103 130 R CA 1.045 56.937 56.100 -0.347 0.000 0.983 130 R CB -0.093 30.054 30.300 -0.256 0.000 0.874 130 R HN 0.080 nan 8.270 nan 0.000 0.451 131 S N 0.583 116.001 115.700 -0.470 0.000 4.138 131 S HA -0.306 4.168 4.470 0.007 0.000 0.574 131 S C 0.500 174.855 174.600 -0.409 0.000 1.895 131 S CA 2.082 60.001 58.200 -0.468 0.000 4.239 131 S CB -1.407 61.378 63.200 -0.691 0.000 0.264 131 S HN 0.798 nan 8.310 nan 0.000 0.489 132 N N 1.221 119.646 118.700 -0.458 0.000 2.238 132 N HA 0.245 4.989 4.740 0.007 0.000 0.235 132 N C -0.354 175.103 175.510 -0.088 0.000 1.209 132 N CA -0.199 52.701 53.050 -0.251 0.000 0.879 132 N CB -0.425 37.865 38.487 -0.329 0.000 1.136 132 N HN 0.335 nan 8.380 nan 0.000 0.517 133 F N 1.745 121.589 119.950 -0.176 0.000 2.496 133 F HA 0.281 4.818 4.527 0.016 0.000 0.344 133 F C 1.151 176.851 175.800 -0.166 0.000 1.155 133 F CA -1.405 56.508 58.000 -0.144 0.000 1.302 133 F CB -0.270 38.680 39.000 -0.084 0.000 1.159 133 F HN -0.103 nan 8.300 nan 0.000 0.595 134 N N 0.742 119.524 118.700 0.136 0.000 2.508 134 N HA 0.216 4.960 4.740 0.007 0.000 0.264 134 N C -0.919 174.638 175.510 0.080 0.000 1.216 134 N CA -0.416 52.676 53.050 0.070 0.000 0.943 134 N CB 0.516 39.059 38.487 0.094 0.000 1.113 134 N HN 0.301 nan 8.380 nan 0.000 0.447 135 F N 0.520 120.573 119.950 0.172 0.000 2.399 135 F HA 0.275 4.726 4.527 -0.126 0.000 0.342 135 F C 1.194 177.033 175.800 0.065 0.000 1.106 135 F CA 0.076 58.206 58.000 0.216 0.000 1.196 135 F CB 1.383 40.573 39.000 0.316 0.000 1.163 135 F HN 0.388 nan 8.300 nan 0.000 0.547 136 S N 1.163 117.099 115.700 0.392 0.000 3.629 136 S HA 0.598 5.072 4.470 0.007 0.000 0.319 136 S C -1.622 173.139 174.600 0.269 0.000 1.149 136 S CA -0.543 57.774 58.200 0.194 0.000 1.099 136 S CB 1.587 64.992 63.200 0.342 0.000 1.433 136 S HN 0.722 nan 8.310 nan 0.000 0.736 137 Q N -0.376 119.571 119.800 0.246 0.000 2.574 137 Q HA 0.509 4.853 4.340 0.007 0.000 0.265 137 Q C -2.192 173.914 176.000 0.176 0.000 0.975 137 Q CA -0.869 54.976 55.803 0.071 0.000 0.923 137 Q CB 0.937 29.845 28.738 0.283 0.000 1.518 137 Q HN 0.879 nan 8.270 nan 0.000 0.401 138 W N 0.752 122.130 121.300 0.130 0.000 2.989 138 W HA 0.550 5.212 4.660 0.003 0.000 0.344 138 W C -1.813 174.752 176.519 0.076 0.000 1.233 138 W CA -0.787 56.608 57.345 0.084 0.000 1.187 138 W CB 0.325 29.820 29.460 0.059 0.000 1.443 138 W HN 0.697 nan 8.180 nan 0.000 0.573 139 N N 0.717 119.618 118.700 0.335 0.000 2.483 139 N HA 0.481 5.225 4.740 0.007 0.000 0.269 139 N C 0.697 176.389 175.510 0.305 0.000 1.209 139 N CA 0.834 54.019 53.050 0.225 0.000 0.969 139 N CB 0.941 39.526 38.487 0.163 0.000 1.173 139 N HN 1.068 nan 8.380 nan 0.000 0.475 140 G N -0.301 108.603 108.800 0.173 0.000 2.552 140 G HA2 -0.270 3.693 3.960 0.007 0.000 0.265 140 G HA3 -0.270 3.693 3.960 0.007 0.000 0.265 140 G C -0.798 174.221 174.900 0.198 0.000 1.234 140 G CA -0.399 44.795 45.100 0.157 0.000 0.944 140 G HN 0.495 nan 8.290 nan 0.000 0.568 141 V N 1.148 121.177 119.914 0.191 0.000 2.409 141 V HA 0.604 4.728 4.120 0.007 0.000 0.290 141 V C -0.714 175.507 176.094 0.211 0.000 1.017 141 V CA 0.266 62.692 62.300 0.211 0.000 0.841 141 V CB 1.717 33.607 31.823 0.111 0.000 1.003 141 V HN 0.791 nan 8.190 nan 0.000 0.426 142 D N 3.608 124.210 120.400 0.336 0.000 2.772 142 D HA 0.598 5.242 4.640 0.007 0.000 0.326 142 D C 0.125 176.433 176.300 0.013 0.000 1.207 142 D CA 0.568 54.602 54.000 0.057 0.000 0.777 142 D CB 0.935 41.576 40.800 -0.265 0.000 1.169 142 D HN 0.818 nan 8.370 nan 0.000 0.506 143 G N -0.763 108.075 108.800 0.063 0.000 2.327 143 G HA2 0.279 4.243 3.960 0.007 0.000 0.291 143 G HA3 0.279 4.243 3.960 0.007 0.000 0.291 143 G C -1.670 173.226 174.900 -0.006 0.000 1.290 143 G CA -0.311 44.795 45.100 0.009 0.000 0.857 143 G HN 0.232 nan 8.290 nan 0.000 0.520 144 V N 0.094 119.956 119.914 -0.087 0.000 2.567 144 V HA 0.766 4.890 4.120 0.007 0.000 0.289 144 V C 0.534 176.537 176.094 -0.151 0.000 1.049 144 V CA 0.569 62.792 62.300 -0.129 0.000 0.969 144 V CB 1.253 32.982 31.823 -0.156 0.000 0.995 144 V HN 1.104 nan 8.190 nan 0.000 0.471 145 S N 3.908 119.465 115.700 -0.239 0.000 2.713 145 S HA 0.701 5.175 4.470 0.007 0.000 0.296 145 S C -1.318 172.890 174.600 -0.655 0.000 1.114 145 S CA -0.324 57.754 58.200 -0.203 0.000 0.997 145 S CB 1.081 64.250 63.200 -0.052 0.000 1.249 145 S HN 0.720 nan 8.310 nan 0.000 0.534 146 Y N 0.951 121.178 120.300 -0.122 0.000 2.558 146 Y HA 0.403 4.967 4.550 0.025 0.000 0.316 146 Y C 0.921 176.659 175.900 -0.270 0.000 0.967 146 Y CA -0.032 57.894 58.100 -0.290 0.000 1.126 146 Y CB 0.547 38.817 38.460 -0.317 0.000 1.155 146 Y HN 0.953 nan 8.280 nan 0.000 0.628 147 G N 1.390 110.108 108.800 -0.136 0.000 2.629 147 G HA2 -0.438 3.526 3.960 0.007 0.000 0.313 147 G HA3 -0.438 3.526 3.960 0.007 0.000 0.313 147 G C 1.203 176.092 174.900 -0.018 0.000 1.217 147 G CA 0.800 45.852 45.100 -0.080 0.000 0.994 147 G HN 0.521 nan 8.290 nan 0.000 0.549 148 R N 0.051 120.554 120.500 0.005 0.000 2.313 148 R HA 0.247 4.591 4.340 0.007 0.000 0.199 148 R C 1.123 177.449 176.300 0.043 0.000 0.958 148 R CA 0.637 56.750 56.100 0.021 0.000 1.047 148 R CB -0.710 29.603 30.300 0.022 0.000 0.955 148 R HN 0.567 nan 8.270 nan 0.000 0.481 149 c N 1.425 120.070 118.600 0.075 0.000 2.281 149 c HA 0.206 4.780 4.570 0.007 0.000 0.336 149 c C 0.771 174.920 174.090 0.099 0.000 1.217 149 c CA -0.619 55.776 56.329 0.109 0.000 1.730 149 c CB 0.055 42.685 42.510 0.201 0.000 2.338 149 c HN 0.497 nan 8.230 nan 0.000 0.521 150 E N 3.943 124.174 120.200 0.052 0.000 2.352 150 E HA -0.023 4.331 4.350 0.007 0.000 0.197 150 E C 0.426 177.053 176.600 0.044 0.000 1.224 150 E CA 0.059 56.480 56.400 0.034 0.000 1.118 150 E CB 0.006 29.701 29.700 -0.009 0.000 1.198 150 E HN 0.766 nan 8.360 nan 0.000 0.454 151 M N 0.912 120.580 119.600 0.113 0.000 2.314 151 M HA 0.182 4.666 4.480 0.007 0.000 0.342 151 M C -0.641 175.802 176.300 0.239 0.000 1.171 151 M CA -0.162 55.212 55.300 0.123 0.000 1.098 151 M CB 0.931 33.572 32.600 0.068 0.000 1.559 151 M HN -0.112 nan 8.290 nan 0.000 0.459 152 Q N 2.323 122.244 119.800 0.201 0.000 2.399 152 Q HA 0.774 5.118 4.340 0.007 0.000 0.276 152 Q C -1.673 174.535 176.000 0.347 0.000 1.098 152 Q CA -1.104 54.871 55.803 0.287 0.000 0.827 152 Q CB 3.067 32.019 28.738 0.356 0.000 1.386 152 Q HN 0.624 nan 8.270 nan 0.000 0.443 153 V N 1.892 121.953 119.914 0.245 0.000 2.655 153 V HA 0.284 4.407 4.120 0.007 0.000 0.301 153 V C -1.072 174.918 176.094 -0.173 0.000 1.082 153 V CA -0.927 61.444 62.300 0.117 0.000 0.899 153 V CB 1.923 33.769 31.823 0.037 0.000 1.014 153 V HN 0.682 nan 8.190 nan 0.000 0.429 154 N N 3.325 121.962 118.700 -0.105 0.000 2.419 154 N HA 0.462 5.206 4.740 0.007 0.000 0.277 154 N C 0.266 175.611 175.510 -0.275 0.000 1.006 154 N CA -0.345 52.541 53.050 -0.273 0.000 0.923 154 N CB 1.434 39.719 38.487 -0.337 0.000 1.140 154 N HN 0.517 nan 8.380 nan 0.000 0.488 155 F N 2.059 121.994 119.950 -0.025 0.000 2.317 155 F HA 0.143 4.672 4.527 0.003 0.000 0.293 155 F C 2.308 177.966 175.800 -0.237 0.000 1.085 155 F CA 0.208 58.179 58.000 -0.047 0.000 1.390 155 F CB 0.276 39.319 39.000 0.071 0.000 1.077 155 F HN 0.422 nan 8.300 nan 0.000 0.517 156 K N 0.701 121.098 120.400 -0.005 0.000 1.965 156 K HA -0.185 4.139 4.320 0.007 0.000 0.214 156 K C 1.600 178.078 176.600 -0.204 0.000 1.046 156 K CA 1.574 57.809 56.287 -0.086 0.000 0.944 156 K CB -0.296 32.161 32.500 -0.072 0.000 0.726 156 K HN 0.244 nan 8.250 nan 0.000 0.441 157 Q N 0.852 120.502 119.800 -0.250 0.000 2.491 157 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 157 Q C -0.805 174.943 176.000 -0.419 0.000 0.970 157 Q CA 0.097 55.728 55.803 -0.286 0.000 0.960 157 Q CB -0.070 28.499 28.738 -0.282 0.000 0.996 157 Q HN 0.202 nan 8.270 nan 0.000 0.524 158 R N 1.878 121.961 120.500 -0.695 0.000 2.828 158 R HA -0.233 4.111 4.340 0.007 0.000 0.233 158 R C -0.625 175.131 176.300 -0.907 0.000 0.821 158 R CA 0.920 56.099 56.100 -1.535 0.000 0.563 158 R CB -1.988 27.662 30.300 -1.084 0.000 1.117 158 R HN 0.332 nan 8.270 nan 0.000 0.508 159 K N -1.661 118.475 120.400 -0.439 0.000 2.551 159 K HA 0.664 4.988 4.320 0.007 0.000 0.269 159 K C -1.238 175.562 176.600 0.334 0.000 0.949 159 K CA -1.100 55.228 56.287 0.068 0.000 0.849 159 K CB 2.442 34.955 32.500 0.021 0.000 1.411 159 K HN 0.028 nan 8.250 nan 0.000 0.432 160 V N 1.894 122.108 119.914 0.500 0.000 2.733 160 V HA 0.502 4.626 4.120 0.007 0.000 0.306 160 V C -1.266 175.169 176.094 0.568 0.000 1.084 160 V CA -0.857 61.800 62.300 0.594 0.000 0.905 160 V CB 1.825 33.893 31.823 0.409 0.000 1.010 160 V HN 0.988 nan 8.190 nan 0.000 0.424 161 M N 10.247 129.990 119.600 0.238 0.000 2.077 161 M HA 0.584 5.068 4.480 0.007 0.000 0.348 161 M C -2.610 173.692 176.300 0.004 0.000 1.252 161 M CA -1.550 53.647 55.300 -0.173 0.000 1.096 161 M CB 1.560 33.453 32.600 -1.177 0.000 1.568 161 M HN 0.616 nan 8.290 nan 0.000 0.456 162 P HA 0.454 nan 4.420 nan 0.000 0.284 162 P C -2.948 174.226 177.300 -0.209 0.000 1.258 162 P CA -1.635 61.457 63.100 -0.013 0.000 0.824 162 P CB 0.571 32.245 31.700 -0.043 0.000 1.038 163 P HA -0.026 nan 4.420 nan 0.000 0.269 163 P C 0.568 177.630 177.300 -0.395 0.000 1.215 163 P CA 0.205 63.173 63.100 -0.220 0.000 0.780 163 P CB 0.724 32.350 31.700 -0.124 0.000 0.898 164 D N 2.515 122.692 120.400 -0.371 0.000 2.191 164 D HA -0.236 4.408 4.640 0.007 0.000 0.190 164 D C 1.938 177.943 176.300 -0.491 0.000 1.007 164 D CA 1.939 55.654 54.000 -0.474 0.000 0.865 164 D CB -0.265 40.482 40.800 -0.089 0.000 0.929 164 D HN 0.602 nan 8.370 nan 0.000 0.447 165 R N 1.025 121.340 120.500 -0.309 0.000 2.170 165 R HA -0.068 4.276 4.340 0.007 0.000 0.242 165 R C 2.017 178.048 176.300 -0.448 0.000 1.145 165 R CA 1.824 57.751 56.100 -0.288 0.000 0.984 165 R CB -0.319 29.848 30.300 -0.222 0.000 0.869 165 R HN 0.162 nan 8.270 nan 0.000 0.455 166 A N 1.022 123.487 122.820 -0.593 0.000 2.014 166 A HA 0.145 4.469 4.320 0.007 0.000 0.210 166 A C 2.007 179.266 177.584 -0.542 0.000 1.188 166 A CA 0.127 51.714 52.037 -0.750 0.000 0.731 166 A CB -0.107 18.430 19.000 -0.772 0.000 0.858 166 A HN 0.276 nan 8.150 nan 0.000 0.464 167 R N -0.146 119.849 120.500 -0.841 0.000 2.159 167 R HA -0.227 4.117 4.340 0.007 0.000 0.249 167 R C 2.278 178.317 176.300 -0.435 0.000 1.136 167 R CA 1.683 57.107 56.100 -1.127 0.000 0.951 167 R CB -0.907 28.024 30.300 -2.283 0.000 0.876 167 R HN 0.516 nan 8.270 nan 0.000 0.440 168 G N -0.182 108.436 108.800 -0.303 0.000 2.514 168 G HA2 -0.334 3.630 3.960 0.007 0.000 0.217 168 G HA3 -0.334 3.630 3.960 0.007 0.000 0.217 168 G C 1.435 176.410 174.900 0.124 0.000 1.198 168 G CA 1.043 46.180 45.100 0.062 0.000 0.780 168 G HN 0.384 nan 8.290 nan 0.000 0.565 169 S N -0.315 115.460 115.700 0.125 0.000 2.453 169 S HA 0.066 4.540 4.470 0.007 0.000 0.231 169 S C 2.310 177.087 174.600 0.295 0.000 1.005 169 S CA 0.508 58.842 58.200 0.223 0.000 0.949 169 S CB -0.250 63.139 63.200 0.316 0.000 0.774 169 S HN 0.366 nan 8.310 nan 0.000 0.510 170 I N 1.402 122.159 120.570 0.310 0.000 2.072 170 I HA -0.172 4.002 4.170 0.007 0.000 0.235 170 I C 2.782 179.147 176.117 0.413 0.000 1.058 170 I CA 1.253 62.776 61.300 0.372 0.000 1.320 170 I CB -0.621 37.509 38.000 0.217 0.000 1.047 170 I HN 0.351 nan 8.210 nan 0.000 0.397 171 A N 0.591 123.634 122.820 0.372 0.000 1.903 171 A HA -0.284 4.040 4.320 0.007 0.000 0.219 171 A C 2.335 180.014 177.584 0.158 0.000 1.191 171 A CA 1.977 54.184 52.037 0.284 0.000 0.638 171 A CB -0.826 18.349 19.000 0.292 0.000 0.823 171 A HN 0.370 nan 8.150 nan 0.000 0.451 172 R N -1.215 119.367 120.500 0.138 0.000 2.193 172 R HA -0.081 4.263 4.340 0.007 0.000 0.229 172 R C 2.063 178.394 176.300 0.052 0.000 1.110 172 R CA 1.623 57.746 56.100 0.038 0.000 0.988 172 R CB -0.459 29.914 30.300 0.121 0.000 0.871 172 R HN 0.605 nan 8.270 nan 0.000 0.458 173 T N -0.456 114.206 114.554 0.179 0.000 2.809 173 T HA -0.082 4.271 4.350 0.007 0.000 0.260 173 T C 1.310 176.171 174.700 0.268 0.000 1.039 173 T CA 0.907 63.141 62.100 0.222 0.000 1.141 173 T CB -0.287 68.720 68.868 0.231 0.000 0.869 173 T HN 0.215 nan 8.240 nan 0.000 0.437 174 Y N 0.818 121.218 120.300 0.167 0.000 2.333 174 Y HA -0.042 4.502 4.550 -0.010 0.000 0.290 174 Y C 2.005 177.895 175.900 -0.018 0.000 1.144 174 Y CA 0.458 58.655 58.100 0.161 0.000 1.228 174 Y CB -0.188 38.388 38.460 0.193 0.000 0.985 174 Y HN 0.095 nan 8.280 nan 0.000 0.542 175 L N -1.621 119.556 121.223 -0.077 0.000 2.044 175 L HA -0.201 4.143 4.340 0.007 0.000 0.205 175 L C 2.178 178.871 176.870 -0.295 0.000 1.075 175 L CA 1.617 56.157 54.840 -0.500 0.000 0.747 175 L CB -1.553 39.574 42.059 -1.554 0.000 0.903 175 L HN 0.316 nan 8.230 nan 0.000 0.435 176 Y N -0.812 119.337 120.300 -0.251 0.000 2.181 176 Y HA -0.281 4.267 4.550 -0.004 0.000 0.288 176 Y C 2.431 178.378 175.900 0.078 0.000 1.146 176 Y CA 1.719 59.875 58.100 0.093 0.000 1.164 176 Y CB -0.063 38.451 38.460 0.089 0.000 0.982 176 Y HN 0.074 nan 8.280 nan 0.000 0.515 177 M N -0.592 119.005 119.600 -0.006 0.000 2.132 177 M HA -0.171 4.313 4.480 0.007 0.000 0.263 177 M C 2.587 178.825 176.300 -0.103 0.000 1.065 177 M CA 1.688 57.011 55.300 0.038 0.000 1.122 177 M CB -1.484 31.298 32.600 0.303 0.000 1.365 177 M HN 0.386 nan 8.290 nan 0.000 0.411 178 S N 0.195 115.628 115.700 -0.444 0.000 2.353 178 S HA -0.253 4.221 4.470 0.007 0.000 0.222 178 S C 1.974 176.263 174.600 -0.519 0.000 1.035 178 S CA 2.080 59.672 58.200 -1.012 0.000 1.025 178 S CB -0.183 62.672 63.200 -0.575 0.000 0.902 178 S HN 0.580 nan 8.310 nan 0.000 0.440 179 Q N 0.280 119.920 119.800 -0.267 0.000 1.990 179 Q HA -0.171 4.173 4.340 0.007 0.000 0.200 179 Q C 2.097 177.952 176.000 -0.241 0.000 0.980 179 Q CA 2.032 57.739 55.803 -0.160 0.000 0.832 179 Q CB -0.403 28.344 28.738 0.015 0.000 0.897 179 Q HN 0.635 nan 8.270 nan 0.000 0.427 180 E N -0.854 119.100 120.200 -0.410 0.000 2.204 180 E HA -0.177 4.177 4.350 0.007 0.000 0.195 180 E C 0.331 176.502 176.600 -0.714 0.000 0.990 180 E CA 1.306 57.329 56.400 -0.629 0.000 0.821 180 E CB 0.022 29.080 29.700 -1.069 0.000 0.750 180 E HN 0.600 nan 8.360 nan 0.000 0.477 181 Y N -1.051 119.158 120.300 -0.151 0.000 2.641 181 Y HA 0.376 4.930 4.550 0.008 0.000 0.248 181 Y C 0.629 176.593 175.900 0.106 0.000 1.170 181 Y CA -0.194 57.903 58.100 -0.004 0.000 1.201 181 Y CB 1.128 39.606 38.460 0.030 0.000 1.232 181 Y HN 0.063 nan 8.280 nan 0.000 0.537 182 G N 2.165 110.998 108.800 0.054 0.000 2.261 182 G HA2 -0.215 3.749 3.960 0.007 0.000 0.220 182 G HA3 -0.215 3.749 3.960 0.007 0.000 0.220 182 G C -0.600 174.409 174.900 0.181 0.000 0.572 182 G CA 0.667 45.787 45.100 0.034 0.000 1.011 182 G HN 0.493 nan 8.290 nan 0.000 0.328 183 F N -1.195 118.777 119.950 0.037 0.000 2.665 183 F HA 0.735 5.258 4.527 -0.006 0.000 0.308 183 F C -0.457 175.358 175.800 0.024 0.000 1.112 183 F CA -1.632 56.373 58.000 0.009 0.000 0.972 183 F CB 0.938 39.958 39.000 0.032 0.000 1.295 183 F HN 0.394 nan 8.300 nan 0.000 0.440 184 Q N 2.087 121.931 119.800 0.074 0.000 2.199 184 Q HA 0.757 5.101 4.340 0.007 0.000 0.232 184 Q C -1.229 174.841 176.000 0.116 0.000 0.969 184 Q CA -1.069 54.741 55.803 0.012 0.000 0.925 184 Q CB 2.265 31.017 28.738 0.025 0.000 1.198 184 Q HN 0.687 nan 8.270 nan 0.000 0.494 185 L N 0.609 121.877 121.223 0.074 0.000 2.346 185 L HA 0.417 4.761 4.340 0.007 0.000 0.274 185 L C 0.257 177.174 176.870 0.079 0.000 1.007 185 L CA -0.855 54.061 54.840 0.127 0.000 0.818 185 L CB 1.926 44.046 42.059 0.102 0.000 1.284 185 L HN 0.780 nan 8.230 nan 0.000 0.424 186 S N 1.457 117.206 115.700 0.083 0.000 2.611 186 S HA 0.042 4.516 4.470 0.007 0.000 0.252 186 S C 0.942 175.558 174.600 0.027 0.000 1.369 186 S CA -0.135 58.096 58.200 0.051 0.000 0.975 186 S CB 0.614 63.844 63.200 0.050 0.000 0.937 186 S HN 0.664 nan 8.310 nan 0.000 0.584 187 K N 0.052 120.462 120.400 0.018 0.000 2.002 187 K HA -0.130 4.194 4.320 0.007 0.000 0.209 187 K C 2.593 179.191 176.600 -0.004 0.000 1.048 187 K CA 1.486 57.777 56.287 0.008 0.000 0.930 187 K CB -0.362 32.143 32.500 0.008 0.000 0.714 187 K HN 0.561 nan 8.250 nan 0.000 0.438 188 Q N 0.605 120.401 119.800 -0.006 0.000 2.096 188 Q HA -0.212 4.132 4.340 0.007 0.000 0.204 188 Q C 2.229 178.198 176.000 -0.052 0.000 0.982 188 Q CA 1.542 57.332 55.803 -0.022 0.000 0.850 188 Q CB 0.121 28.852 28.738 -0.012 0.000 0.901 188 Q HN 0.334 nan 8.270 nan 0.000 0.422 189 Q N -0.072 119.704 119.800 -0.039 0.000 2.079 189 Q HA -0.183 4.161 4.340 0.007 0.000 0.200 189 Q C 1.941 177.890 176.000 -0.085 0.000 0.974 189 Q CA 1.363 57.122 55.803 -0.074 0.000 0.840 189 Q CB -0.130 28.601 28.738 -0.013 0.000 0.898 189 Q HN 0.358 nan 8.270 nan 0.000 0.430 190 Q N 0.746 120.525 119.800 -0.035 0.000 2.079 190 Q HA -0.147 4.197 4.340 0.007 0.000 0.200 190 Q C 1.940 177.916 176.000 -0.039 0.000 0.974 190 Q CA 1.488 57.276 55.803 -0.025 0.000 0.840 190 Q CB 0.056 28.793 28.738 -0.001 0.000 0.898 190 Q HN 0.335 nan 8.270 nan 0.000 0.430 191 Q N -0.090 119.685 119.800 -0.042 0.000 1.956 191 Q HA -0.210 4.134 4.340 0.007 0.000 0.208 191 Q C 2.211 178.163 176.000 -0.080 0.000 0.998 191 Q CA 1.753 57.531 55.803 -0.041 0.000 0.855 191 Q CB -0.519 28.198 28.738 -0.036 0.000 0.928 191 Q HN 0.476 nan 8.270 nan 0.000 0.418 192 L N 0.369 121.500 121.223 -0.154 0.000 2.010 192 L HA -0.309 4.035 4.340 0.007 0.000 0.219 192 L C 2.352 179.018 176.870 -0.340 0.000 1.077 192 L CA 1.742 56.396 54.840 -0.310 0.000 0.773 192 L CB -0.305 41.475 42.059 -0.464 0.000 0.892 192 L HN 0.312 nan 8.230 nan 0.000 0.436 193 M N -1.124 118.325 119.600 -0.251 0.000 2.065 193 M HA -0.266 4.218 4.480 0.007 0.000 0.259 193 M C 2.417 178.738 176.300 0.035 0.000 1.069 193 M CA 1.915 57.156 55.300 -0.099 0.000 1.110 193 M CB -1.387 31.170 32.600 -0.071 0.000 1.328 193 M HN 0.381 nan 8.290 nan 0.000 0.405 194 Q N -0.067 119.741 119.800 0.013 0.000 2.173 194 Q HA -0.162 4.182 4.340 0.007 0.000 0.208 194 Q C 1.992 178.049 176.000 0.095 0.000 0.989 194 Q CA 2.714 58.553 55.803 0.060 0.000 0.872 194 Q CB -0.247 28.516 28.738 0.043 0.000 0.909 194 Q HN 0.558 nan 8.270 nan 0.000 0.420 195 A N -1.373 121.495 122.820 0.080 0.000 1.874 195 A HA -0.127 4.197 4.320 0.007 0.000 0.214 195 A C 1.618 179.368 177.584 0.276 0.000 1.189 195 A CA 0.989 53.103 52.037 0.128 0.000 0.615 195 A CB -0.975 18.076 19.000 0.085 0.000 0.830 195 A HN 0.577 nan 8.150 nan 0.000 0.443 196 W N 1.286 122.656 121.300 0.117 0.000 2.342 196 W HA -0.151 4.498 4.660 -0.017 0.000 0.297 196 W C 2.286 178.940 176.519 0.224 0.000 1.213 196 W CA 0.999 58.474 57.345 0.217 0.000 1.251 196 W CB -0.694 28.842 29.460 0.126 0.000 1.136 196 W HN 0.521 nan 8.180 nan 0.000 0.526 197 N N 0.960 119.872 118.700 0.354 0.000 2.043 197 N HA -0.193 4.551 4.740 0.007 0.000 0.193 197 N C 1.642 177.265 175.510 0.189 0.000 1.037 197 N CA 1.848 55.046 53.050 0.246 0.000 0.851 197 N CB -0.267 38.332 38.487 0.187 0.000 1.027 197 N HN -0.027 nan 8.380 nan 0.000 0.422 198 K N 0.468 120.960 120.400 0.154 0.000 2.044 198 K HA 0.024 4.348 4.320 0.007 0.000 0.210 198 K C 2.044 178.655 176.600 0.019 0.000 1.049 198 K CA 1.705 58.043 56.287 0.085 0.000 0.927 198 K CB -0.403 32.142 32.500 0.074 0.000 0.713 198 K HN 0.159 nan 8.250 nan 0.000 0.443 199 S N -0.937 114.758 115.700 -0.008 0.000 2.562 199 S HA 0.036 4.510 4.470 0.007 0.000 0.221 199 S C -0.186 174.019 174.600 -0.658 0.000 0.975 199 S CA 0.278 58.302 58.200 -0.294 0.000 0.918 199 S CB 0.004 63.002 63.200 -0.337 0.000 0.772 199 S HN 0.242 nan 8.310 nan 0.000 0.531 200 Y N 1.799 122.107 120.300 0.013 0.000 2.477 200 Y HA 0.309 4.871 4.550 0.020 0.000 0.340 200 Y C -2.562 173.338 175.900 0.000 0.000 0.987 200 Y CA -2.656 55.425 58.100 -0.032 0.000 1.127 200 Y CB 0.331 38.726 38.460 -0.109 0.000 1.139 200 Y HN 0.069 nan 8.280 nan 0.000 0.637 201 P HA -0.057 nan 4.420 nan 0.000 0.267 201 P C 0.400 177.741 177.300 0.069 0.000 1.201 201 P CA 0.290 63.428 63.100 0.063 0.000 0.775 201 P CB 1.462 33.177 31.700 0.026 0.000 0.854 202 V N -0.265 119.687 119.914 0.063 0.000 3.032 202 V HA 0.134 4.258 4.120 0.007 0.000 0.307 202 V C 0.280 176.397 176.094 0.039 0.000 1.097 202 V CA 0.007 62.336 62.300 0.048 0.000 1.191 202 V CB -0.232 31.611 31.823 0.033 0.000 0.964 202 V HN 0.706 nan 8.190 nan 0.000 0.494 203 D N 1.303 121.727 120.400 0.039 0.000 2.616 203 D HA 0.271 4.915 4.640 0.007 0.000 0.260 203 D C 0.859 177.184 176.300 0.043 0.000 1.158 203 D CA -0.152 53.879 54.000 0.051 0.000 1.085 203 D CB 0.919 41.767 40.800 0.080 0.000 1.222 203 D HN 0.636 nan 8.370 nan 0.000 0.626 204 E N -0.833 119.409 120.200 0.070 0.000 2.077 204 E HA -0.154 4.200 4.350 0.007 0.000 0.193 204 E C 1.508 178.157 176.600 0.081 0.000 0.989 204 E CA 0.860 57.302 56.400 0.070 0.000 0.800 204 E CB -0.078 29.677 29.700 0.092 0.000 0.746 204 E HN 0.633 nan 8.360 nan 0.000 0.452 205 W N 1.720 122.966 121.300 -0.090 0.000 2.355 205 W HA -0.241 4.410 4.660 -0.015 0.000 0.309 205 W C 1.942 178.345 176.519 -0.193 0.000 1.206 205 W CA 1.649 58.857 57.345 -0.228 0.000 1.284 205 W CB -0.150 29.023 29.460 -0.479 0.000 1.145 205 W HN 0.160 nan 8.180 nan 0.000 0.502 206 E N 0.203 120.196 120.200 -0.344 0.000 2.097 206 E HA -0.274 4.080 4.350 0.007 0.000 0.196 206 E C 2.104 178.493 176.600 -0.353 0.000 1.000 206 E CA 2.826 58.996 56.400 -0.383 0.000 0.804 206 E CB -0.626 29.009 29.700 -0.109 0.000 0.740 206 E HN 0.206 nan 8.360 nan 0.000 0.454 207 c N -0.132 118.337 118.600 -0.218 0.000 2.475 207 c HA 0.014 4.588 4.570 0.007 0.000 0.279 207 c C 2.737 176.701 174.090 -0.210 0.000 1.322 207 c CA 0.878 57.116 56.329 -0.152 0.000 1.734 207 c CB -1.014 41.457 42.510 -0.065 0.000 2.005 207 c HN 0.532 nan 8.230 nan 0.000 0.495 208 T N 0.864 115.263 114.554 -0.258 0.000 2.708 208 T HA -0.208 4.146 4.350 0.007 0.000 0.266 208 T C 2.074 176.484 174.700 -0.483 0.000 1.037 208 T CA 1.426 63.379 62.100 -0.245 0.000 1.146 208 T CB -0.364 68.455 68.868 -0.081 0.000 0.865 208 T HN 0.553 nan 8.240 nan 0.000 0.435 209 R N 0.959 120.836 120.500 -1.038 0.000 2.105 209 R HA -0.174 4.170 4.340 0.007 0.000 0.239 209 R C 2.118 178.097 176.300 -0.536 0.000 1.135 209 R CA 2.138 57.539 56.100 -1.164 0.000 0.967 209 R CB -0.445 28.826 30.300 -1.715 0.000 0.861 209 R HN 0.409 nan 8.270 nan 0.000 0.442 210 D N 0.159 120.333 120.400 -0.375 0.000 2.123 210 D HA -0.149 4.495 4.640 0.007 0.000 0.200 210 D C 1.405 177.622 176.300 -0.138 0.000 0.976 210 D CA 1.404 55.309 54.000 -0.158 0.000 0.831 210 D CB -0.077 40.689 40.800 -0.057 0.000 0.974 210 D HN 0.182 nan 8.370 nan 0.000 0.469 211 D N 0.022 120.356 120.400 -0.110 0.000 2.092 211 D HA -0.146 4.498 4.640 0.007 0.000 0.193 211 D C 2.210 178.429 176.300 -0.135 0.000 0.994 211 D CA 0.828 54.795 54.000 -0.055 0.000 0.828 211 D CB -0.202 40.591 40.800 -0.012 0.000 0.963 211 D HN 0.276 nan 8.370 nan 0.000 0.450 212 R N 0.275 120.685 120.500 -0.151 0.000 2.139 212 R HA -0.086 4.258 4.340 0.007 0.000 0.243 212 R C 2.457 178.655 176.300 -0.171 0.000 1.145 212 R CA 0.705 56.723 56.100 -0.137 0.000 0.976 212 R CB -0.190 30.034 30.300 -0.127 0.000 0.866 212 R HN 0.327 nan 8.270 nan 0.000 0.449 213 I N -0.001 120.428 120.570 -0.235 0.000 2.500 213 I HA -0.111 4.063 4.170 0.007 0.000 0.252 213 I C 2.150 178.104 176.117 -0.271 0.000 1.142 213 I CA 0.795 61.913 61.300 -0.302 0.000 1.451 213 I CB -0.343 37.347 38.000 -0.517 0.000 1.093 213 I HN 0.134 nan 8.210 nan 0.000 0.430 214 A N 0.392 123.021 122.820 -0.318 0.000 2.238 214 A HA -0.099 4.224 4.320 0.007 0.000 0.208 214 A C 2.215 179.680 177.584 -0.197 0.000 1.177 214 A CA 0.746 52.553 52.037 -0.384 0.000 0.804 214 A CB -0.298 18.015 19.000 -1.145 0.000 0.823 214 A HN 0.326 nan 8.150 nan 0.000 0.482 215 K N -0.530 119.783 120.400 -0.145 0.000 2.354 215 K HA 0.276 4.600 4.320 0.007 0.000 0.194 215 K C 1.130 177.688 176.600 -0.070 0.000 1.045 215 K CA 0.276 56.517 56.287 -0.077 0.000 1.026 215 K CB 0.092 32.557 32.500 -0.058 0.000 0.866 215 K HN 0.446 nan 8.250 nan 0.000 0.530 216 I N 0.046 120.559 120.570 -0.095 0.000 3.039 216 I HA -0.041 4.133 4.170 0.007 0.000 0.270 216 I C 1.775 177.849 176.117 -0.072 0.000 1.150 216 I CA 0.574 61.824 61.300 -0.084 0.000 1.448 216 I CB -0.045 37.891 38.000 -0.106 0.000 1.197 216 I HN 0.166 nan 8.210 nan 0.000 0.450 217 Q N 0.523 120.272 119.800 -0.086 0.000 2.391 217 Q HA 0.157 4.501 4.340 0.007 0.000 0.211 217 Q C 1.353 177.347 176.000 -0.011 0.000 0.908 217 Q CA 0.751 56.528 55.803 -0.044 0.000 0.920 217 Q CB 0.933 29.643 28.738 -0.046 0.000 1.056 217 Q HN 0.655 nan 8.270 nan 0.000 0.523 218 G N 2.218 111.001 108.800 -0.027 0.000 2.176 218 G HA2 -0.210 3.754 3.960 0.007 0.000 0.232 218 G HA3 -0.210 3.754 3.960 0.007 0.000 0.232 218 G C -0.120 174.799 174.900 0.031 0.000 0.986 218 G CA 0.316 45.415 45.100 -0.000 0.000 0.643 218 G HN 0.420 nan 8.290 nan 0.000 0.522 219 N N -0.639 118.086 118.700 0.041 0.000 2.455 219 N HA 0.535 5.279 4.740 0.007 0.000 0.278 219 N C -1.249 174.297 175.510 0.059 0.000 1.291 219 N CA -0.797 52.316 53.050 0.105 0.000 0.780 219 N CB 1.144 39.718 38.487 0.146 0.000 1.520 219 N HN 0.198 nan 8.380 nan 0.000 0.486 220 H N -0.277 118.816 119.070 0.039 0.000 2.651 220 H HA 0.257 4.817 4.556 0.007 0.000 0.353 220 H C -0.661 174.505 175.328 -0.269 0.000 1.178 220 H CA -0.625 55.388 56.048 -0.059 0.000 1.224 220 H CB 1.967 31.704 29.762 -0.042 0.000 1.702 220 H HN 0.650 nan 8.280 nan 0.000 0.550 221 N N 2.466 120.961 118.700 -0.341 0.000 2.602 221 N HA 0.087 4.831 4.740 0.007 0.000 0.238 221 N C -1.915 173.595 175.510 -0.000 0.000 1.084 221 N CA -1.686 51.121 53.050 -0.405 0.000 0.952 221 N CB 0.866 38.984 38.487 -0.615 0.000 1.244 221 N HN 0.230 nan 8.380 nan 0.000 0.512 222 P HA -0.266 nan 4.420 nan 0.000 0.221 222 P C 0.537 177.788 177.300 -0.082 0.000 1.160 222 P CA 1.657 64.711 63.100 -0.077 0.000 0.933 222 P CB 0.023 31.586 31.700 -0.228 0.000 0.793 223 F N -1.469 118.497 119.950 0.028 0.000 2.161 223 F HA -0.175 4.362 4.527 0.017 0.000 0.300 223 F C 2.377 178.188 175.800 0.017 0.000 1.089 223 F CA 1.024 59.045 58.000 0.034 0.000 1.282 223 F CB -1.695 37.346 39.000 0.070 0.000 1.010 223 F HN -0.201 nan 8.300 nan 0.000 0.485 224 V N -0.356 119.674 119.914 0.193 0.000 2.244 224 V HA -0.271 3.852 4.120 0.007 0.000 0.244 224 V C 2.367 178.489 176.094 0.046 0.000 1.042 224 V CA 1.748 64.104 62.300 0.093 0.000 1.006 224 V CB -0.826 31.020 31.823 0.038 0.000 0.641 224 V HN 0.310 nan 8.190 nan 0.000 0.446 225 Q N -0.285 119.528 119.800 0.022 0.000 1.943 225 Q HA -0.363 3.981 4.340 0.007 0.000 0.213 225 Q C 2.400 178.385 176.000 -0.025 0.000 1.017 225 Q CA 2.604 58.396 55.803 -0.020 0.000 0.874 225 Q CB -0.488 28.205 28.738 -0.076 0.000 0.960 225 Q HN 0.650 nan 8.270 nan 0.000 0.417 226 Q N 0.076 119.854 119.800 -0.037 0.000 2.066 226 Q HA -0.301 4.043 4.340 0.007 0.000 0.216 226 Q C 2.163 178.160 176.000 -0.005 0.000 1.035 226 Q CA 2.433 58.215 55.803 -0.036 0.000 0.897 226 Q CB -0.507 28.200 28.738 -0.051 0.000 1.010 226 Q HN 0.281 nan 8.270 nan 0.000 0.416 227 S N -0.800 114.916 115.700 0.028 0.000 2.400 227 S HA -0.133 4.341 4.470 0.007 0.000 0.232 227 S C 1.273 175.885 174.600 0.020 0.000 1.025 227 S CA 1.072 59.295 58.200 0.038 0.000 0.993 227 S CB -0.331 62.911 63.200 0.070 0.000 0.808 227 S HN 0.595 nan 8.310 nan 0.000 0.478 228 c N 2.545 121.151 118.600 0.010 0.000 2.980 228 c HA 0.386 4.960 4.570 0.007 0.000 0.486 228 c C 0.610 174.695 174.090 -0.008 0.000 1.258 228 c CA -0.491 55.837 56.329 -0.000 0.000 1.481 228 c CB -2.395 40.109 42.510 -0.009 0.000 1.742 228 c HN 0.487 nan 8.230 nan 0.000 0.617 229 Q N -1.048 118.750 119.800 -0.004 0.000 2.668 229 Q HA 0.381 4.725 4.340 0.007 0.000 0.298 229 Q C 0.368 176.366 176.000 -0.003 0.000 1.071 229 Q CA -0.310 55.488 55.803 -0.008 0.000 0.789 229 Q CB 1.125 29.855 28.738 -0.014 0.000 1.497 229 Q HN 0.209 nan 8.270 nan 0.000 0.460 230 T N 1.070 115.621 114.554 -0.005 0.000 3.341 230 T HA 0.238 4.592 4.350 0.007 0.000 0.234 230 T C -0.343 174.356 174.700 -0.002 0.000 0.890 230 T CA -0.049 62.050 62.100 -0.002 0.000 0.952 230 T CB -0.592 68.274 68.868 -0.003 0.000 1.146 230 T HN 0.528 nan 8.240 nan 0.000 0.591 231 Q N 0.000 119.800 119.800 0.000 0.000 2.315 231 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 231 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 231 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481