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 1oup_1_A 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 0.000 177.558 177.584 -0.044 0.000 1.274 19 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 19 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 20 P HA 0.483 nan 4.420 nan 0.000 0.272 20 P C -2.658 174.612 177.300 -0.049 0.000 1.223 20 P CA -0.766 62.304 63.100 -0.050 0.000 0.784 20 P CB -0.044 31.634 31.700 -0.036 0.000 0.923 21 P HA 0.015 nan 4.420 nan 0.000 0.267 21 P C 0.436 177.714 177.300 -0.036 0.000 1.209 21 P CA 0.198 63.260 63.100 -0.064 0.000 0.763 21 P CB 0.354 31.997 31.700 -0.095 0.000 0.816 22 S N 0.594 116.280 115.700 -0.024 0.000 2.492 22 S HA 0.107 4.578 4.470 0.001 0.000 0.218 22 S C 0.740 175.348 174.600 0.013 0.000 1.016 22 S CA 0.067 58.264 58.200 -0.005 0.000 0.916 22 S CB -0.218 62.981 63.200 -0.001 0.000 0.791 22 S HN 0.516 nan 8.310 nan 0.000 0.513 23 S N -0.001 115.708 115.700 0.015 0.000 2.638 23 S HA 0.638 5.108 4.470 0.001 0.000 0.302 23 S C 0.278 174.926 174.600 0.081 0.000 1.096 23 S CA -0.790 57.444 58.200 0.058 0.000 0.953 23 S CB 0.861 64.092 63.200 0.050 0.000 1.107 23 S HN 0.071 nan 8.310 nan 0.000 0.503 24 F N 2.157 122.095 119.950 -0.021 0.000 2.126 24 F HA -0.044 4.485 4.527 0.002 0.000 0.299 24 F C 2.611 178.385 175.800 -0.043 0.000 1.096 24 F CA 2.057 60.042 58.000 -0.024 0.000 1.255 24 F CB -0.807 38.208 39.000 0.024 0.000 0.997 24 F HN 0.697 nan 8.300 nan 0.000 0.479 25 S N -0.147 115.486 115.700 -0.111 0.000 2.382 25 S HA -0.118 4.353 4.470 0.001 0.000 0.228 25 S C 2.265 176.728 174.600 -0.227 0.000 1.027 25 S CA 1.141 59.209 58.200 -0.220 0.000 0.991 25 S CB -0.718 62.441 63.200 -0.069 0.000 0.823 25 S HN 0.508 nan 8.310 nan 0.000 0.469 26 A N 1.084 123.813 122.820 -0.151 0.000 1.929 26 A HA 0.356 4.677 4.320 0.001 0.000 0.216 26 A C 2.438 179.893 177.584 -0.214 0.000 1.176 26 A CA 1.511 53.459 52.037 -0.149 0.000 0.628 26 A CB -1.264 17.682 19.000 -0.090 0.000 0.816 26 A HN 0.705 nan 8.150 nan 0.000 0.444 27 A N 0.075 122.761 122.820 -0.224 0.000 1.902 27 A HA -0.180 4.141 4.320 0.001 0.000 0.217 27 A C 2.105 179.407 177.584 -0.470 0.000 1.181 27 A CA 1.874 53.751 52.037 -0.267 0.000 0.623 27 A CB -0.448 18.453 19.000 -0.164 0.000 0.818 27 A HN 0.530 nan 8.150 nan 0.000 0.443 28 K N -0.208 119.819 120.400 -0.621 0.000 2.009 28 K HA -0.232 4.089 4.320 0.001 0.000 0.210 28 K C 2.396 178.556 176.600 -0.734 0.000 1.049 28 K CA 1.838 57.573 56.287 -0.919 0.000 0.929 28 K CB -0.303 31.713 32.500 -0.807 0.000 0.714 28 K HN 0.783 nan 8.250 nan 0.000 0.440 29 Q N 0.532 120.072 119.800 -0.433 0.000 2.096 29 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 29 Q C 2.071 177.884 176.000 -0.312 0.000 0.982 29 Q CA 1.030 56.650 55.803 -0.304 0.000 0.850 29 Q CB -0.285 28.335 28.738 -0.196 0.000 0.901 29 Q HN 0.301 nan 8.270 nan 0.000 0.422 30 Q N 0.753 120.370 119.800 -0.305 0.000 2.084 30 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 30 Q C 2.244 178.066 176.000 -0.298 0.000 0.978 30 Q CA 1.599 57.251 55.803 -0.253 0.000 0.844 30 Q CB -0.402 28.207 28.738 -0.215 0.000 0.898 30 Q HN 0.512 nan 8.270 nan 0.000 0.426 31 A N 0.399 122.923 122.820 -0.493 0.000 1.933 31 A HA -0.131 4.190 4.320 0.001 0.000 0.218 31 A C 2.448 179.841 177.584 -0.319 0.000 1.175 31 A CA 1.511 53.207 52.037 -0.568 0.000 0.628 31 A CB -0.637 17.483 19.000 -1.466 0.000 0.814 31 A HN 0.212 nan 8.150 nan 0.000 0.444 32 V N 0.639 120.289 119.914 -0.441 0.000 2.343 32 V HA -0.255 3.866 4.120 0.001 0.000 0.247 32 V C 2.499 178.378 176.094 -0.359 0.000 1.051 32 V CA 2.170 64.230 62.300 -0.400 0.000 1.036 32 V CB -0.599 30.987 31.823 -0.394 0.000 0.654 32 V HN 0.497 nan 8.190 nan 0.000 0.451 33 K N -0.006 120.255 120.400 -0.232 0.000 2.026 33 K HA -0.075 4.246 4.320 0.001 0.000 0.208 33 K C 2.082 178.643 176.600 -0.064 0.000 1.048 33 K CA 1.522 57.720 56.287 -0.148 0.000 0.929 33 K CB -0.524 31.903 32.500 -0.121 0.000 0.713 33 K HN 0.409 nan 8.250 nan 0.000 0.439 34 I N 0.051 120.605 120.570 -0.026 0.000 2.208 34 I HA -0.271 3.900 4.170 0.001 0.000 0.245 34 I C 1.536 177.754 176.117 0.168 0.000 1.097 34 I CA 1.421 62.746 61.300 0.042 0.000 1.363 34 I CB -0.251 37.752 38.000 0.004 0.000 1.051 34 I HN 0.072 nan 8.210 nan 0.000 0.413 35 Y N 0.797 121.216 120.300 0.198 0.000 2.462 35 Y HA 0.013 4.564 4.550 0.001 0.000 0.293 35 Y C 2.224 178.249 175.900 0.209 0.000 1.195 35 Y CA -0.059 58.223 58.100 0.305 0.000 1.276 35 Y CB -0.246 38.509 38.460 0.493 0.000 1.082 35 Y HN 0.155 nan 8.280 nan 0.000 0.514 36 Q N 0.624 120.502 119.800 0.130 0.000 2.061 36 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 36 Q C 1.196 177.346 176.000 0.251 0.000 0.984 36 Q CA 1.814 57.689 55.803 0.120 0.000 0.846 36 Q CB -0.335 28.424 28.738 0.035 0.000 0.902 36 Q HN 0.659 nan 8.270 nan 0.000 0.421 37 D N -2.186 118.318 120.400 0.174 0.000 2.395 37 D HA -0.036 4.605 4.640 0.001 0.000 0.226 37 D C -0.212 176.119 176.300 0.053 0.000 1.146 37 D CA -0.073 54.001 54.000 0.123 0.000 0.830 37 D CB -0.427 40.442 40.800 0.115 0.000 0.958 37 D HN 0.159 nan 8.370 nan 0.000 0.501 38 H N 0.390 119.402 119.070 -0.096 0.000 2.695 38 H HA 0.269 4.825 4.556 0.001 0.000 0.222 38 H C -2.625 172.675 175.328 -0.047 0.000 1.412 38 H CA -1.189 54.630 56.048 -0.382 0.000 1.347 38 H CB 1.046 29.934 29.762 -1.457 0.000 1.858 38 H HN -0.116 nan 8.280 nan 0.000 0.519 39 P HA 0.216 nan 4.420 nan 0.000 0.238 39 P C -0.705 176.406 177.300 -0.316 0.000 1.794 39 P CA 0.195 63.214 63.100 -0.135 0.000 1.088 39 P CB -0.035 31.517 31.700 -0.247 0.000 1.923 40 I N -0.118 120.288 120.570 -0.273 0.000 2.548 40 I HA 0.152 4.323 4.170 0.001 0.000 0.287 40 I C 0.527 176.569 176.117 -0.125 0.000 1.103 40 I CA -0.946 60.196 61.300 -0.265 0.000 1.049 40 I CB 2.214 39.980 38.000 -0.391 0.000 1.232 40 I HN 0.002 nan 8.210 nan 0.000 0.429 41 S N 3.357 118.964 115.700 -0.154 0.000 2.558 41 S HA -0.012 4.459 4.470 0.001 0.000 0.291 41 S C 0.854 175.458 174.600 0.006 0.000 1.306 41 S CA 0.177 58.311 58.200 -0.110 0.000 1.056 41 S CB 0.266 63.389 63.200 -0.129 0.000 0.836 41 S HN 0.503 nan 8.310 nan 0.000 0.504 42 F N 4.868 124.714 119.950 -0.173 0.000 2.113 42 F HA -0.015 4.513 4.527 0.001 0.000 0.297 42 F C 1.324 176.963 175.800 -0.269 0.000 1.103 42 F CA 1.551 59.416 58.000 -0.225 0.000 1.248 42 F CB -0.575 38.184 39.000 -0.402 0.000 0.999 42 F HN 0.813 nan 8.300 nan 0.000 0.475 43 Y N -1.926 118.307 120.300 -0.111 0.000 2.230 43 Y HA -0.025 4.526 4.550 0.002 0.000 0.294 43 Y C 2.512 178.311 175.900 -0.168 0.000 1.120 43 Y CA 1.156 59.112 58.100 -0.239 0.000 1.129 43 Y CB -0.769 37.637 38.460 -0.091 0.000 1.040 43 Y HN -0.064 nan 8.280 nan 0.000 0.519 44 c N 0.062 118.710 118.600 0.080 0.000 2.697 44 c HA 0.370 4.941 4.570 0.001 0.000 0.267 44 c C 1.737 175.822 174.090 -0.008 0.000 1.278 44 c CA 0.336 56.691 56.329 0.044 0.000 1.708 44 c CB -1.074 41.500 42.510 0.107 0.000 1.860 44 c HN 0.847 nan 8.230 nan 0.000 0.589 45 G N 0.883 109.656 108.800 -0.044 0.000 2.305 45 G HA2 -0.271 3.690 3.960 0.001 0.000 0.287 45 G HA3 -0.271 3.690 3.960 0.001 0.000 0.287 45 G C 0.020 174.871 174.900 -0.082 0.000 1.036 45 G CA 0.273 45.335 45.100 -0.064 0.000 0.887 45 G HN 0.601 nan 8.290 nan 0.000 0.505 46 c N 0.685 119.223 118.600 -0.103 0.000 2.463 46 c HA 0.434 5.005 4.570 0.001 0.000 0.380 46 c C 0.721 174.700 174.090 -0.185 0.000 1.264 46 c CA -1.185 55.066 56.329 -0.130 0.000 2.161 46 c CB 0.751 43.170 42.510 -0.153 0.000 2.515 46 c HN 0.548 nan 8.230 nan 0.000 0.565 47 D N 1.788 122.081 120.400 -0.178 0.000 2.443 47 D HA 0.279 4.919 4.640 0.001 0.000 0.239 47 D C -0.049 176.078 176.300 -0.287 0.000 1.136 47 D CA 0.764 54.634 54.000 -0.217 0.000 0.879 47 D CB 0.591 41.288 40.800 -0.171 0.000 1.195 47 D HN 0.380 nan 8.370 nan 0.000 0.443 48 I N 0.981 121.318 120.570 -0.388 0.000 2.603 48 I HA 0.228 4.399 4.170 0.001 0.000 0.300 48 I C 0.292 176.065 176.117 -0.574 0.000 1.017 48 I CA -0.738 60.219 61.300 -0.570 0.000 1.098 48 I CB 2.108 39.558 38.000 -0.917 0.000 1.279 48 I HN 0.189 nan 8.210 nan 0.000 0.437 49 E N 5.017 124.903 120.200 -0.524 0.000 2.182 49 E HA 0.271 4.622 4.350 0.001 0.000 0.258 49 E C -1.759 174.660 176.600 -0.302 0.000 0.879 49 E CA -0.650 55.550 56.400 -0.335 0.000 0.754 49 E CB 0.949 30.545 29.700 -0.174 0.000 1.162 49 E HN 0.409 nan 8.360 nan 0.000 0.419 50 W N 3.529 124.823 121.300 -0.009 0.000 2.311 50 W HA 0.212 4.873 4.660 0.001 0.000 0.310 50 W C 0.244 176.771 176.519 0.013 0.000 1.274 50 W CA -0.572 56.781 57.345 0.014 0.000 1.215 50 W CB 0.893 30.380 29.460 0.044 0.000 1.227 50 W HN 0.315 nan 8.180 nan 0.000 0.523 51 Q N 3.590 123.556 119.800 0.277 0.000 2.454 51 Q HA 0.398 4.738 4.340 0.001 0.000 0.255 51 Q C 0.722 176.814 176.000 0.153 0.000 1.034 51 Q CA -0.048 55.850 55.803 0.159 0.000 0.736 51 Q CB 1.555 30.350 28.738 0.094 0.000 1.210 51 Q HN 0.823 nan 8.270 nan 0.000 0.500 52 G N 2.767 111.643 108.800 0.126 0.000 2.574 52 G HA2 -0.396 3.564 3.960 0.001 0.000 0.301 52 G HA3 -0.396 3.564 3.960 0.001 0.000 0.301 52 G C 0.496 175.450 174.900 0.090 0.000 1.166 52 G CA 0.439 45.589 45.100 0.083 0.000 0.971 52 G HN 0.554 nan 8.290 nan 0.000 0.542 53 K N 0.929 121.379 120.400 0.084 0.000 2.358 53 K HA 0.205 4.526 4.320 0.001 0.000 0.200 53 K C 0.720 177.434 176.600 0.191 0.000 1.030 53 K CA 0.130 56.466 56.287 0.082 0.000 1.097 53 K CB 0.423 32.940 32.500 0.028 0.000 0.862 53 K HN 0.393 nan 8.250 nan 0.000 0.534 54 K N 0.239 120.768 120.400 0.214 0.000 2.123 54 K HA 0.419 4.740 4.320 0.001 0.000 0.248 54 K C -0.040 176.765 176.600 0.342 0.000 0.969 54 K CA -0.755 55.674 56.287 0.237 0.000 0.882 54 K CB 1.765 34.344 32.500 0.133 0.000 1.080 54 K HN -0.023 nan 8.250 nan 0.000 0.441 55 G N 1.181 110.123 108.800 0.238 0.000 2.617 55 G HA2 0.618 4.579 3.960 0.001 0.000 0.306 55 G HA3 0.618 4.579 3.960 0.001 0.000 0.306 55 G C -0.966 173.851 174.900 -0.138 0.000 1.360 55 G CA -0.609 44.506 45.100 0.025 0.000 0.983 55 G HN 0.434 nan 8.290 nan 0.000 0.496 56 I N 3.434 123.877 120.570 -0.211 0.000 2.418 56 I HA 0.358 4.528 4.170 0.001 0.000 0.287 56 I C -2.216 173.747 176.117 -0.257 0.000 1.008 56 I CA -2.259 58.931 61.300 -0.184 0.000 1.104 56 I CB 3.163 41.095 38.000 -0.114 0.000 1.264 56 I HN 0.253 nan 8.210 nan 0.000 0.438 57 P HA 0.134 nan 4.420 nan 0.000 0.284 57 P C -1.097 176.082 177.300 -0.201 0.000 1.258 57 P CA -0.603 62.337 63.100 -0.267 0.000 0.824 57 P CB 1.268 32.793 31.700 -0.292 0.000 1.038 58 N N 2.687 121.279 118.700 -0.180 0.000 2.521 58 N HA 0.112 4.853 4.740 0.001 0.000 0.236 58 N C 1.093 176.542 175.510 -0.102 0.000 1.067 58 N CA -0.189 52.787 53.050 -0.123 0.000 0.939 58 N CB -0.255 38.167 38.487 -0.108 0.000 1.201 58 N HN 0.319 nan 8.380 nan 0.000 0.511 59 L N 1.666 122.837 121.223 -0.087 0.000 2.201 59 L HA -0.045 4.295 4.340 0.001 0.000 0.212 59 L C 2.115 179.011 176.870 0.043 0.000 1.105 59 L CA 0.790 55.611 54.840 -0.031 0.000 0.775 59 L CB -0.101 41.955 42.059 -0.006 0.000 0.913 59 L HN 0.580 nan 8.230 nan 0.000 0.440 60 E N 0.630 120.837 120.200 0.012 0.000 2.047 60 E HA -0.205 4.145 4.350 0.001 0.000 0.191 60 E C 2.074 178.681 176.600 0.011 0.000 0.987 60 E CA 1.902 58.314 56.400 0.019 0.000 0.799 60 E CB 0.104 29.806 29.700 0.004 0.000 0.752 60 E HN 0.510 nan 8.360 nan 0.000 0.449 61 T N -1.222 113.325 114.554 -0.011 0.000 2.962 61 T HA -0.113 4.238 4.350 0.001 0.000 0.270 61 T C 2.066 176.760 174.700 -0.009 0.000 1.088 61 T CA 0.937 63.027 62.100 -0.017 0.000 1.127 61 T CB -0.749 68.098 68.868 -0.036 0.000 0.883 61 T HN 0.409 nan 8.240 nan 0.000 0.493 62 c N 0.621 119.224 118.600 0.004 0.000 2.780 62 c HA 0.766 5.337 4.570 0.001 0.000 0.287 62 c C 1.947 176.075 174.090 0.063 0.000 1.288 62 c CA -0.915 55.427 56.329 0.021 0.000 1.713 62 c CB -1.389 41.128 42.510 0.012 0.000 1.955 62 c HN 0.768 nan 8.230 nan 0.000 0.613 63 G N 0.681 109.520 108.800 0.064 0.000 2.305 63 G HA2 -0.331 3.630 3.960 0.001 0.000 0.287 63 G HA3 -0.331 3.630 3.960 0.001 0.000 0.287 63 G C -0.235 174.730 174.900 0.109 0.000 1.036 63 G CA 0.534 45.675 45.100 0.068 0.000 0.887 63 G HN 0.975 nan 8.290 nan 0.000 0.505 64 Y N 0.179 120.489 120.300 0.017 0.000 2.359 64 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 64 Y C 0.507 176.446 175.900 0.066 0.000 1.058 64 Y CA -0.710 57.417 58.100 0.046 0.000 1.244 64 Y CB 1.050 39.522 38.460 0.019 0.000 1.187 64 Y HN 0.291 nan 8.280 nan 0.000 0.510 65 Q N 5.112 124.687 119.800 -0.375 0.000 2.331 65 Q HA 0.365 4.706 4.340 0.001 0.000 0.257 65 Q C -1.435 174.387 176.000 -0.295 0.000 0.957 65 Q CA -0.511 55.156 55.803 -0.227 0.000 0.923 65 Q CB 0.877 29.506 28.738 -0.183 0.000 1.212 65 Q HN 0.650 nan 8.270 nan 0.000 0.443 66 V N 5.953 125.902 119.914 0.058 0.000 2.655 66 V HA 0.091 4.211 4.120 0.001 0.000 0.300 66 V C 1.428 177.580 176.094 0.097 0.000 1.044 66 V CA 0.291 62.722 62.300 0.218 0.000 1.095 66 V CB 1.121 33.077 31.823 0.222 0.000 0.952 66 V HN 0.901 nan 8.190 nan 0.000 0.485 67 R N 3.159 123.752 120.500 0.156 0.000 2.075 67 R HA 0.089 4.430 4.340 0.001 0.000 0.220 67 R C 1.275 177.624 176.300 0.081 0.000 1.118 67 R CA 1.313 57.460 56.100 0.077 0.000 0.986 67 R CB 0.141 30.511 30.300 0.116 0.000 0.884 67 R HN 0.839 nan 8.270 nan 0.000 0.439 68 K N -1.837 118.631 120.400 0.112 0.000 2.564 68 K HA 0.070 4.391 4.320 0.001 0.000 0.177 68 K C -0.522 176.123 176.600 0.075 0.000 1.518 68 K CA -0.095 56.236 56.287 0.074 0.000 1.076 68 K CB 0.472 33.000 32.500 0.047 0.000 1.335 68 K HN -0.011 nan 8.250 nan 0.000 0.571 69 Q N 1.911 121.773 119.800 0.104 0.000 2.907 69 Q HA 0.143 4.484 4.340 0.001 0.000 0.262 69 Q C 0.241 176.296 176.000 0.090 0.000 0.997 69 Q CA -0.243 55.612 55.803 0.086 0.000 0.797 69 Q CB 1.799 30.590 28.738 0.088 0.000 1.228 69 Q HN 0.142 nan 8.270 nan 0.000 0.466 70 Q N 0.345 120.191 119.800 0.076 0.000 2.077 70 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 70 Q C 1.343 177.369 176.000 0.044 0.000 0.989 70 Q CA 2.700 58.544 55.803 0.069 0.000 0.853 70 Q CB -0.027 28.742 28.738 0.052 0.000 0.907 70 Q HN 0.536 nan 8.270 nan 0.000 0.418 71 T N 0.799 115.374 114.554 0.034 0.000 2.708 71 T HA -0.110 4.241 4.350 0.001 0.000 0.266 71 T C 1.714 176.422 174.700 0.014 0.000 1.037 71 T CA 1.295 63.407 62.100 0.020 0.000 1.146 71 T CB -0.136 68.745 68.868 0.021 0.000 0.865 71 T HN 0.232 nan 8.240 nan 0.000 0.435 72 R N 1.136 121.652 120.500 0.027 0.000 2.081 72 R HA 0.098 4.439 4.340 0.001 0.000 0.235 72 R C 2.744 179.040 176.300 -0.008 0.000 1.131 72 R CA 1.343 57.456 56.100 0.021 0.000 0.960 72 R CB -1.018 29.308 30.300 0.044 0.000 0.856 72 R HN 0.441 nan 8.270 nan 0.000 0.436 73 A N 0.412 123.234 122.820 0.004 0.000 1.972 73 A HA -0.090 4.231 4.320 0.001 0.000 0.219 73 A C 2.093 179.593 177.584 -0.139 0.000 1.169 73 A CA 1.554 53.549 52.037 -0.069 0.000 0.635 73 A CB -0.293 18.732 19.000 0.042 0.000 0.810 73 A HN 0.221 nan 8.150 nan 0.000 0.446 74 S N -0.468 115.186 115.700 -0.075 0.000 2.607 74 S HA 0.061 4.532 4.470 0.001 0.000 0.224 74 S C 0.741 175.287 174.600 -0.091 0.000 0.969 74 S CA 0.253 58.403 58.200 -0.083 0.000 0.927 74 S CB -0.288 62.887 63.200 -0.042 0.000 0.772 74 S HN 0.777 nan 8.310 nan 0.000 0.533 75 R N -0.124 120.321 120.500 -0.092 0.000 2.867 75 R HA 0.544 4.885 4.340 0.001 0.000 0.268 75 R C -1.412 174.817 176.300 -0.119 0.000 1.014 75 R CA -0.922 55.127 56.100 -0.085 0.000 0.946 75 R CB 0.711 30.991 30.300 -0.033 0.000 1.208 75 R HN -0.048 nan 8.270 nan 0.000 0.477 76 I N 1.619 122.111 120.570 -0.129 0.000 2.385 76 I HA 0.304 4.475 4.170 0.001 0.000 0.294 76 I C 0.025 176.048 176.117 -0.157 0.000 0.988 76 I CA -0.460 60.722 61.300 -0.197 0.000 1.265 76 I CB 1.463 39.299 38.000 -0.273 0.000 1.388 76 I HN 0.672 nan 8.210 nan 0.000 0.480 77 E N 4.559 124.651 120.200 -0.180 0.000 2.248 77 E HA 0.266 4.617 4.350 0.001 0.000 0.267 77 E C -1.553 174.948 176.600 -0.165 0.000 0.877 77 E CA -0.635 55.722 56.400 -0.072 0.000 0.759 77 E CB 1.736 31.462 29.700 0.043 0.000 1.182 77 E HN 0.332 nan 8.360 nan 0.000 0.418 78 W N 2.144 123.505 121.300 0.102 0.000 2.368 78 W HA 0.117 4.778 4.660 0.001 0.000 0.316 78 W C 0.659 177.288 176.519 0.184 0.000 1.375 78 W CA 0.011 57.416 57.345 0.100 0.000 1.261 78 W CB 0.433 29.916 29.460 0.040 0.000 1.298 78 W HN 0.425 nan 8.180 nan 0.000 0.539 79 E N 3.084 123.451 120.200 0.277 0.000 2.229 79 E HA 0.499 4.850 4.350 0.001 0.000 0.283 79 E C -0.648 176.128 176.600 0.294 0.000 1.030 79 E CA -0.483 56.082 56.400 0.275 0.000 0.836 79 E CB 0.981 30.825 29.700 0.240 0.000 1.068 79 E HN 0.392 nan 8.360 nan 0.000 0.401 80 A N 5.237 128.234 122.820 0.295 0.000 2.506 80 A HA 0.288 4.609 4.320 0.001 0.000 0.320 80 A C 1.071 178.819 177.584 0.272 0.000 1.424 80 A CA -0.577 51.622 52.037 0.270 0.000 1.044 80 A CB 0.145 19.273 19.000 0.213 0.000 1.140 80 A HN 0.639 nan 8.150 nan 0.000 0.538 81 V N 2.953 123.029 119.914 0.270 0.000 2.233 81 V HA -0.215 3.906 4.120 0.001 0.000 0.252 81 V C 1.369 177.681 176.094 0.363 0.000 1.063 81 V CA 1.939 64.474 62.300 0.392 0.000 1.032 81 V CB -0.653 31.355 31.823 0.309 0.000 0.645 81 V HN 0.560 nan 8.190 nan 0.000 0.446 82 V N 2.608 122.583 119.914 0.101 0.000 2.408 82 V HA 0.233 4.353 4.120 0.001 0.000 0.267 82 V C -2.185 173.965 176.094 0.092 0.000 1.047 82 V CA -1.589 60.634 62.300 -0.128 0.000 0.937 82 V CB 0.906 32.640 31.823 -0.149 0.000 0.999 82 V HN 0.351 nan 8.190 nan 0.000 0.472 83 P HA 0.101 nan 4.420 nan 0.000 0.268 83 P C 0.637 177.742 177.300 -0.324 0.000 1.205 83 P CA 0.043 63.137 63.100 -0.010 0.000 0.771 83 P CB 0.810 32.544 31.700 0.055 0.000 0.858 84 A N 2.848 125.445 122.820 -0.372 0.000 1.917 84 A HA -0.213 4.108 4.320 0.001 0.000 0.219 84 A C 1.977 179.141 177.584 -0.701 0.000 1.182 84 A CA 1.624 53.177 52.037 -0.807 0.000 0.633 84 A CB -1.992 16.955 19.000 -0.088 0.000 0.819 84 A HN 0.767 nan 8.150 nan 0.000 0.448 85 W N 0.535 121.547 121.300 -0.479 0.000 2.325 85 W HA -0.297 4.363 4.660 -0.000 0.000 0.299 85 W C 2.303 178.301 176.519 -0.869 0.000 1.215 85 W CA 2.242 59.140 57.345 -0.746 0.000 1.244 85 W CB -0.241 29.011 29.460 -0.346 0.000 1.140 85 W HN 0.511 nan 8.180 nan 0.000 0.523 86 Q N -0.289 119.151 119.800 -0.600 0.000 2.119 86 Q HA -0.195 4.146 4.340 0.001 0.000 0.201 86 Q C 1.655 177.201 176.000 -0.756 0.000 0.972 86 Q CA 1.960 57.320 55.803 -0.738 0.000 0.847 86 Q CB -0.559 28.036 28.738 -0.239 0.000 0.903 86 Q HN 0.441 nan 8.270 nan 0.000 0.433 87 F N -3.078 116.560 119.950 -0.521 0.000 2.647 87 F HA 0.610 5.138 4.527 0.002 0.000 0.300 87 F C 0.915 176.690 175.800 -0.041 0.000 1.106 87 F CA -0.103 57.625 58.000 -0.453 0.000 1.313 87 F CB 0.071 38.742 39.000 -0.549 0.000 1.007 87 F HN -0.011 nan 8.300 nan 0.000 0.536 88 G N -0.102 108.572 108.800 -0.210 0.000 2.799 88 G HA2 -0.039 3.921 3.960 0.001 0.000 0.201 88 G HA3 -0.039 3.921 3.960 0.001 0.000 0.201 88 G C 1.324 175.838 174.900 -0.642 0.000 1.142 88 G CA 0.442 45.455 45.100 -0.145 0.000 0.910 88 G HN 0.488 nan 8.290 nan 0.000 0.710 89 H N 1.793 119.981 119.070 -1.470 0.000 2.456 89 H HA -0.138 4.418 4.556 0.001 0.000 0.296 89 H C 1.901 176.815 175.328 -0.690 0.000 1.079 89 H CA 1.577 56.616 56.048 -1.682 0.000 1.322 89 H CB -0.932 27.628 29.762 -2.003 0.000 1.388 89 H HN 0.566 nan 8.280 nan 0.000 0.538 90 H N 0.953 119.477 119.070 -0.910 0.000 2.470 90 H HA 0.149 4.706 4.556 0.001 0.000 0.289 90 H C 0.560 175.718 175.328 -0.283 0.000 1.033 90 H CA -0.030 55.620 56.048 -0.663 0.000 1.331 90 H CB -0.307 29.160 29.762 -0.492 0.000 1.414 90 H HN 0.173 nan 8.280 nan 0.000 0.545 91 R N 1.312 121.284 120.500 -0.879 0.000 2.756 91 R HA -0.048 4.292 4.340 0.001 0.000 0.264 91 R C 1.805 177.985 176.300 -0.200 0.000 1.026 91 R CA 0.349 56.141 56.100 -0.513 0.000 1.121 91 R CB 0.706 30.762 30.300 -0.407 0.000 0.999 91 R HN 0.399 nan 8.270 nan 0.000 0.449 92 Q N 1.456 121.177 119.800 -0.132 0.000 2.084 92 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 92 Q C 1.937 177.903 176.000 -0.056 0.000 0.978 92 Q CA 2.013 57.773 55.803 -0.070 0.000 0.844 92 Q CB -0.044 28.662 28.738 -0.053 0.000 0.898 92 Q HN 0.931 nan 8.270 nan 0.000 0.426 93 c N -0.881 117.672 118.600 -0.078 0.000 2.411 93 c HA -0.092 4.478 4.570 0.001 0.000 0.279 93 c C 2.283 176.308 174.090 -0.107 0.000 1.288 93 c CA 0.048 56.316 56.329 -0.102 0.000 1.764 93 c CB -1.858 40.567 42.510 -0.142 0.000 1.974 93 c HN 0.714 nan 8.230 nan 0.000 0.498 94 W N 1.524 122.672 121.300 -0.252 0.000 2.443 94 W HA -0.012 4.648 4.660 0.000 0.000 0.296 94 W C 2.604 179.040 176.519 -0.138 0.000 1.202 94 W CA 1.634 58.845 57.345 -0.224 0.000 1.312 94 W CB -0.654 28.648 29.460 -0.264 0.000 1.120 94 W HN 0.418 nan 8.180 nan 0.000 0.536 95 Q N 1.412 121.302 119.800 0.151 0.000 2.181 95 Q HA -0.209 4.132 4.340 0.001 0.000 0.205 95 Q C 1.821 177.834 176.000 0.021 0.000 0.980 95 Q CA 1.730 57.586 55.803 0.089 0.000 0.862 95 Q CB -0.120 28.634 28.738 0.026 0.000 0.905 95 Q HN 0.353 nan 8.270 nan 0.000 0.429 96 K N -1.556 118.827 120.400 -0.028 0.000 2.029 96 K HA 0.032 4.353 4.320 0.001 0.000 0.205 96 K C 1.252 177.796 176.600 -0.094 0.000 1.042 96 K CA 1.129 57.382 56.287 -0.056 0.000 0.949 96 K CB 0.156 32.618 32.500 -0.063 0.000 0.740 96 K HN 0.193 nan 8.250 nan 0.000 0.442 97 G N 0.477 109.177 108.800 -0.166 0.000 5.077 97 G HA2 0.419 4.380 3.960 0.001 0.000 0.230 97 G HA3 0.419 4.380 3.960 0.001 0.000 0.230 97 G C 0.254 174.916 174.900 -0.398 0.000 0.924 97 G CA -0.063 44.908 45.100 -0.216 0.000 0.770 97 G HN 0.433 nan 8.290 nan 0.000 0.512 98 G N 1.074 109.517 108.800 -0.595 0.000 2.574 98 G HA2 -0.390 3.571 3.960 0.001 0.000 0.295 98 G HA3 -0.390 3.571 3.960 0.001 0.000 0.295 98 G C 1.214 175.193 174.900 -1.536 0.000 1.300 98 G CA 0.737 45.018 45.100 -1.365 0.000 0.944 98 G HN 0.772 nan 8.290 nan 0.000 0.551 99 R N -0.060 119.323 120.500 -1.862 0.000 2.105 99 R HA -0.098 4.242 4.340 0.001 0.000 0.239 99 R C 2.563 178.538 176.300 -0.542 0.000 1.135 99 R CA 2.169 57.564 56.100 -1.176 0.000 0.967 99 R CB -0.389 29.536 30.300 -0.626 0.000 0.861 99 R HN 0.428 nan 8.270 nan 0.000 0.442 100 K N 0.774 120.924 120.400 -0.415 0.000 2.032 100 K HA -0.154 4.167 4.320 0.001 0.000 0.209 100 K C 1.893 178.369 176.600 -0.207 0.000 1.048 100 K CA 1.736 57.891 56.287 -0.220 0.000 0.927 100 K CB -0.406 31.988 32.500 -0.178 0.000 0.712 100 K HN 0.203 nan 8.250 nan 0.000 0.441 101 N N 0.184 118.716 118.700 -0.280 0.000 2.058 101 N HA -0.161 4.579 4.740 0.001 0.000 0.191 101 N C 1.552 176.938 175.510 -0.207 0.000 1.037 101 N CA 1.769 54.690 53.050 -0.214 0.000 0.848 101 N CB -0.418 37.935 38.487 -0.223 0.000 1.021 101 N HN 0.225 nan 8.380 nan 0.000 0.422 102 c N -0.093 118.296 118.600 -0.351 0.000 2.429 102 c HA -0.011 4.560 4.570 0.001 0.000 0.277 102 c C 3.136 177.169 174.090 -0.095 0.000 1.262 102 c CA 0.968 57.059 56.329 -0.397 0.000 1.733 102 c CB -1.370 40.488 42.510 -1.087 0.000 2.010 102 c HN 0.537 nan 8.230 nan 0.000 0.483 103 S N 0.346 116.041 115.700 -0.009 0.000 2.374 103 S HA -0.254 4.217 4.470 0.001 0.000 0.227 103 S C 2.032 176.717 174.600 0.142 0.000 1.037 103 S CA 1.984 60.339 58.200 0.258 0.000 1.024 103 S CB -0.334 62.980 63.200 0.189 0.000 0.861 103 S HN 0.722 nan 8.310 nan 0.000 0.456 104 K N -0.125 120.302 120.400 0.045 0.000 2.243 104 K HA 0.042 4.363 4.320 0.001 0.000 0.201 104 K C 1.409 178.025 176.600 0.028 0.000 1.051 104 K CA 1.056 57.361 56.287 0.030 0.000 0.970 104 K CB -0.039 32.458 32.500 -0.004 0.000 0.755 104 K HN 0.528 nan 8.250 nan 0.000 0.465 105 N N -0.156 118.553 118.700 0.014 0.000 2.784 105 N HA -0.073 4.667 4.740 0.001 0.000 0.227 105 N C -0.572 174.964 175.510 0.044 0.000 1.109 105 N CA -0.558 52.500 53.050 0.013 0.000 1.184 105 N CB -0.123 38.353 38.487 -0.019 0.000 1.554 105 N HN -0.016 nan 8.380 nan 0.000 0.589 106 D N 1.501 121.921 120.400 0.033 0.000 3.061 106 D HA -0.146 4.495 4.640 0.001 0.000 0.226 106 D C 0.676 177.063 176.300 0.145 0.000 1.168 106 D CA 0.588 54.633 54.000 0.075 0.000 0.822 106 D CB 0.919 41.753 40.800 0.056 0.000 1.152 106 D HN 0.233 nan 8.370 nan 0.000 0.555 107 Q N 2.889 122.749 119.800 0.100 0.000 2.049 107 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 107 Q C 1.644 177.693 176.000 0.082 0.000 0.971 107 Q CA 1.401 57.255 55.803 0.086 0.000 0.833 107 Q CB -0.057 28.715 28.738 0.057 0.000 0.896 107 Q HN 0.495 nan 8.270 nan 0.000 0.434 108 Q N -0.707 119.144 119.800 0.084 0.000 2.096 108 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 108 Q C 1.960 177.966 176.000 0.010 0.000 0.982 108 Q CA 1.485 57.317 55.803 0.047 0.000 0.850 108 Q CB -0.450 28.335 28.738 0.079 0.000 0.901 108 Q HN 0.466 nan 8.270 nan 0.000 0.422 109 F N 1.257 121.199 119.950 -0.014 0.000 2.075 109 F HA -0.185 4.343 4.527 0.002 0.000 0.297 109 F C 2.361 178.173 175.800 0.020 0.000 1.113 109 F CA 1.501 59.524 58.000 0.040 0.000 1.218 109 F CB -0.136 38.936 39.000 0.120 0.000 0.984 109 F HN -0.044 nan 8.300 nan 0.000 0.472 110 R N 0.277 120.839 120.500 0.104 0.000 2.117 110 R HA -0.216 4.125 4.340 0.001 0.000 0.243 110 R C 2.345 178.571 176.300 -0.123 0.000 1.143 110 R CA 1.901 58.003 56.100 0.003 0.000 0.968 110 R CB -0.904 29.459 30.300 0.106 0.000 0.863 110 R HN 0.436 nan 8.270 nan 0.000 0.444 111 L N 0.384 121.530 121.223 -0.129 0.000 2.056 111 L HA -0.164 4.177 4.340 0.001 0.000 0.207 111 L C 2.314 179.001 176.870 -0.306 0.000 1.078 111 L CA 1.395 56.146 54.840 -0.149 0.000 0.749 111 L CB -0.045 41.957 42.059 -0.095 0.000 0.901 111 L HN 0.202 nan 8.230 nan 0.000 0.433 112 M N -0.391 118.854 119.600 -0.591 0.000 2.132 112 M HA -0.214 4.267 4.480 0.001 0.000 0.263 112 M C 1.973 177.887 176.300 -0.643 0.000 1.065 112 M CA 2.079 56.801 55.300 -0.963 0.000 1.122 112 M CB -0.400 31.255 32.600 -1.575 0.000 1.365 112 M HN 0.351 nan 8.290 nan 0.000 0.411 113 E N 0.319 120.218 120.200 -0.502 0.000 2.516 113 E HA -0.033 4.318 4.350 0.001 0.000 0.199 113 E C 1.227 177.841 176.600 0.024 0.000 1.069 113 E CA 0.862 57.152 56.400 -0.184 0.000 0.876 113 E CB -0.035 29.457 29.700 -0.347 0.000 0.843 113 E HN 0.444 nan 8.360 nan 0.000 0.530 114 A N 1.043 123.840 122.820 -0.038 0.000 2.390 114 A HA 0.033 4.353 4.320 0.001 0.000 0.232 114 A C 0.540 178.133 177.584 0.016 0.000 1.233 114 A CA -0.237 51.824 52.037 0.039 0.000 0.907 114 A CB 0.199 19.204 19.000 0.008 0.000 0.967 114 A HN 0.197 nan 8.150 nan 0.000 0.512 115 D N 0.848 121.259 120.400 0.018 0.000 2.346 115 D HA 0.149 4.789 4.640 0.001 0.000 0.260 115 D C 0.992 177.343 176.300 0.085 0.000 1.252 115 D CA 0.003 54.063 54.000 0.099 0.000 0.895 115 D CB 0.563 41.507 40.800 0.240 0.000 1.097 115 D HN 0.301 nan 8.370 nan 0.000 0.489 116 L N 3.952 125.155 121.223 -0.033 0.000 2.261 116 L HA -0.184 4.157 4.340 0.001 0.000 0.216 116 L C 2.046 178.873 176.870 -0.072 0.000 1.114 116 L CA 0.705 55.486 54.840 -0.099 0.000 0.777 116 L CB -0.353 41.574 42.059 -0.220 0.000 0.910 116 L HN 0.540 nan 8.230 nan 0.000 0.440 117 H N -1.073 118.015 119.070 0.031 0.000 2.521 117 H HA -0.093 4.464 4.556 0.001 0.000 0.286 117 H C 1.618 177.008 175.328 0.103 0.000 1.034 117 H CA 1.003 57.042 56.048 -0.016 0.000 1.278 117 H CB -0.040 29.580 29.762 -0.237 0.000 1.386 117 H HN 0.332 nan 8.280 nan 0.000 0.567 118 N N 0.147 119.010 118.700 0.271 0.000 2.299 118 N HA 0.040 4.781 4.740 0.001 0.000 0.187 118 N C -0.301 175.330 175.510 0.203 0.000 1.099 118 N CA 0.026 53.227 53.050 0.252 0.000 0.867 118 N CB 0.359 39.009 38.487 0.272 0.000 0.974 118 N HN 0.115 nan 8.380 nan 0.000 0.477 119 L N 0.734 122.074 121.223 0.195 0.000 2.295 119 L HA 0.489 4.829 4.340 0.001 0.000 0.285 119 L C -0.061 176.990 176.870 0.301 0.000 1.035 119 L CA -0.678 54.318 54.840 0.261 0.000 0.806 119 L CB 1.650 43.848 42.059 0.231 0.000 1.214 119 L HN 0.028 nan 8.230 nan 0.000 0.426 120 T N -0.020 114.653 114.554 0.199 0.000 2.896 120 T HA 0.582 4.933 4.350 0.001 0.000 0.297 120 T C -2.993 171.543 174.700 -0.274 0.000 1.108 120 T CA -2.174 59.879 62.100 -0.079 0.000 1.004 120 T CB 2.395 70.791 68.868 -0.787 0.000 1.159 120 T HN 0.299 nan 8.240 nan 0.000 0.499 121 P HA 0.531 nan 4.420 nan 0.000 0.287 121 P C -1.049 176.028 177.300 -0.372 0.000 1.294 121 P CA -0.232 62.339 63.100 -0.882 0.000 0.776 121 P CB 0.892 32.030 31.700 -0.935 0.000 0.889 122 A N 4.801 127.459 122.820 -0.270 0.000 2.423 122 A HA 0.613 4.934 4.320 0.001 0.000 0.304 122 A C -0.066 177.455 177.584 -0.105 0.000 1.104 122 A CA -1.104 50.908 52.037 -0.042 0.000 0.757 122 A CB 0.884 19.997 19.000 0.188 0.000 1.313 122 A HN 0.471 nan 8.150 nan 0.000 0.423 123 I N 1.934 122.451 120.570 -0.088 0.000 2.618 123 I HA 0.069 4.240 4.170 0.001 0.000 0.284 123 I C 1.843 177.901 176.117 -0.099 0.000 1.146 123 I CA 0.633 61.820 61.300 -0.188 0.000 1.425 123 I CB 1.072 38.861 38.000 -0.352 0.000 1.383 123 I HN 0.921 nan 8.210 nan 0.000 0.562 124 G N 4.480 113.222 108.800 -0.096 0.000 2.513 124 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 124 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 124 G C 1.398 176.307 174.900 0.016 0.000 1.160 124 G CA 1.093 46.177 45.100 -0.027 0.000 0.767 124 G HN 0.811 nan 8.290 nan 0.000 0.571 125 E N -0.246 119.966 120.200 0.020 0.000 2.106 125 E HA -0.065 4.285 4.350 0.001 0.000 0.192 125 E C 2.591 179.248 176.600 0.095 0.000 0.984 125 E CA 0.902 57.363 56.400 0.102 0.000 0.806 125 E CB -0.051 29.771 29.700 0.203 0.000 0.750 125 E HN 0.282 nan 8.360 nan 0.000 0.458 126 V N 1.584 121.498 119.914 0.000 0.000 2.427 126 V HA -0.229 3.892 4.120 0.001 0.000 0.248 126 V C 2.289 178.390 176.094 0.012 0.000 1.051 126 V CA 1.868 64.118 62.300 -0.084 0.000 1.048 126 V CB -0.829 30.899 31.823 -0.157 0.000 0.666 126 V HN 0.368 nan 8.190 nan 0.000 0.456 127 N N 1.242 119.982 118.700 0.067 0.000 2.043 127 N HA -0.130 4.611 4.740 0.001 0.000 0.193 127 N C 1.882 177.433 175.510 0.068 0.000 1.037 127 N CA 2.019 55.133 53.050 0.108 0.000 0.851 127 N CB -0.675 37.884 38.487 0.119 0.000 1.027 127 N HN 0.367 nan 8.380 nan 0.000 0.422 128 G N -0.356 108.484 108.800 0.066 0.000 2.418 128 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 128 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 128 G C 1.199 176.135 174.900 0.061 0.000 1.158 128 G CA 1.005 46.137 45.100 0.053 0.000 0.771 128 G HN 0.325 nan 8.290 nan 0.000 0.545 129 D N -0.161 120.326 120.400 0.146 0.000 2.144 129 D HA -0.061 4.580 4.640 0.001 0.000 0.200 129 D C 2.404 178.775 176.300 0.119 0.000 0.978 129 D CA 0.357 54.532 54.000 0.291 0.000 0.833 129 D CB -0.204 40.851 40.800 0.424 0.000 0.961 129 D HN 0.152 nan 8.370 nan 0.000 0.470 130 R N 1.012 121.512 120.500 -0.000 0.000 2.189 130 R HA -0.082 4.258 4.340 0.001 0.000 0.223 130 R C 1.046 177.105 176.300 -0.402 0.000 1.092 130 R CA 0.754 56.798 56.100 -0.094 0.000 0.989 130 R CB -0.233 30.037 30.300 -0.049 0.000 0.876 130 R HN 0.072 nan 8.270 nan 0.000 0.457 131 S N 0.639 116.106 115.700 -0.388 0.000 3.687 131 S HA -0.298 4.173 4.470 0.001 0.000 0.619 131 S C 0.455 174.792 174.600 -0.438 0.000 2.483 131 S CA 1.872 59.753 58.200 -0.530 0.000 4.088 131 S CB -1.129 61.444 63.200 -1.046 0.000 0.326 131 S HN 0.788 nan 8.310 nan 0.000 0.982 132 N N 1.342 119.731 118.700 -0.518 0.000 2.320 132 N HA 0.234 4.974 4.740 0.001 0.000 0.237 132 N C -0.476 174.930 175.510 -0.173 0.000 1.129 132 N CA -0.163 52.708 53.050 -0.298 0.000 0.854 132 N CB -0.652 37.596 38.487 -0.399 0.000 1.083 132 N HN 0.290 nan 8.380 nan 0.000 0.504 133 F N 1.374 121.208 119.950 -0.193 0.000 2.459 133 F HA 0.265 4.793 4.527 0.001 0.000 0.346 133 F C 1.235 176.885 175.800 -0.249 0.000 1.128 133 F CA -1.387 56.493 58.000 -0.199 0.000 1.268 133 F CB -0.080 38.827 39.000 -0.157 0.000 1.161 133 F HN -0.032 nan 8.300 nan 0.000 0.583 134 N N 0.976 119.696 118.700 0.033 0.000 2.467 134 N HA 0.267 5.008 4.740 0.001 0.000 0.262 134 N C -0.854 174.602 175.510 -0.090 0.000 1.234 134 N CA -0.511 52.512 53.050 -0.046 0.000 0.952 134 N CB 0.624 39.121 38.487 0.016 0.000 1.158 134 N HN 0.279 nan 8.380 nan 0.000 0.463 135 F N 0.125 120.139 119.950 0.108 0.000 2.370 135 F HA 0.408 4.936 4.527 0.002 0.000 0.324 135 F C 1.032 176.866 175.800 0.057 0.000 1.116 135 F CA -0.015 58.077 58.000 0.152 0.000 1.123 135 F CB 1.589 40.730 39.000 0.236 0.000 1.238 135 F HN 0.303 nan 8.300 nan 0.000 0.536 136 S N 0.503 116.438 115.700 0.392 0.000 2.703 136 S HA 0.405 4.876 4.470 0.001 0.000 0.273 136 S C -1.886 172.891 174.600 0.294 0.000 1.178 136 S CA -0.714 57.646 58.200 0.266 0.000 0.838 136 S CB 1.855 65.296 63.200 0.401 0.000 1.178 136 S HN 0.677 nan 8.310 nan 0.000 0.494 137 Q N 0.298 120.264 119.800 0.276 0.000 2.345 137 Q HA 0.635 4.975 4.340 0.001 0.000 0.275 137 Q C -2.140 174.033 176.000 0.289 0.000 1.063 137 Q CA -0.689 55.207 55.803 0.155 0.000 0.819 137 Q CB 1.734 30.662 28.738 0.318 0.000 1.356 137 Q HN 0.738 nan 8.270 nan 0.000 0.418 138 W N 1.202 122.565 121.300 0.106 0.000 2.989 138 W HA 0.509 5.171 4.660 0.003 0.000 0.344 138 W C -1.773 174.778 176.519 0.054 0.000 1.233 138 W CA -0.858 56.524 57.345 0.061 0.000 1.187 138 W CB 0.222 29.703 29.460 0.034 0.000 1.443 138 W HN 0.556 nan 8.180 nan 0.000 0.573 139 N N 0.691 119.618 118.700 0.378 0.000 2.495 139 N HA 0.608 5.349 4.740 0.001 0.000 0.280 139 N C 0.441 176.134 175.510 0.306 0.000 1.168 139 N CA 0.295 53.483 53.050 0.230 0.000 0.978 139 N CB 1.256 39.832 38.487 0.148 0.000 1.191 139 N HN 1.105 nan 8.380 nan 0.000 0.497 140 G N -0.682 108.225 108.800 0.179 0.000 2.645 140 G HA2 -0.240 3.721 3.960 0.001 0.000 0.246 140 G HA3 -0.240 3.721 3.960 0.001 0.000 0.246 140 G C -0.872 174.162 174.900 0.224 0.000 1.322 140 G CA -0.584 44.613 45.100 0.162 0.000 0.898 140 G HN 0.471 nan 8.290 nan 0.000 0.573 141 V N 0.917 120.934 119.914 0.172 0.000 2.384 141 V HA 0.635 4.755 4.120 0.001 0.000 0.287 141 V C -0.244 175.942 176.094 0.154 0.000 1.020 141 V CA 0.599 63.006 62.300 0.179 0.000 0.850 141 V CB 1.693 33.567 31.823 0.086 0.000 0.987 141 V HN 0.882 nan 8.190 nan 0.000 0.436 142 D N 3.382 123.913 120.400 0.219 0.000 3.118 142 D HA 0.527 5.168 4.640 0.001 0.000 0.286 142 D C -0.118 176.183 176.300 0.001 0.000 1.255 142 D CA 0.518 54.512 54.000 -0.010 0.000 0.748 142 D CB 0.660 41.289 40.800 -0.285 0.000 1.332 142 D HN 0.883 nan 8.370 nan 0.000 0.575 143 G N -0.665 108.173 108.800 0.064 0.000 2.328 143 G HA2 0.337 4.297 3.960 0.001 0.000 0.299 143 G HA3 0.337 4.297 3.960 0.001 0.000 0.299 143 G C -1.649 173.256 174.900 0.008 0.000 1.435 143 G CA -0.370 44.752 45.100 0.037 0.000 0.865 143 G HN 0.257 nan 8.290 nan 0.000 0.601 144 V N -0.002 119.876 119.914 -0.059 0.000 2.732 144 V HA 0.782 4.903 4.120 0.001 0.000 0.297 144 V C 0.625 176.563 176.094 -0.259 0.000 1.060 144 V CA 0.838 63.059 62.300 -0.132 0.000 1.038 144 V CB 1.394 33.155 31.823 -0.103 0.000 1.003 144 V HN 1.375 nan 8.190 nan 0.000 0.481 145 S N 3.659 119.134 115.700 -0.374 0.000 2.874 145 S HA 0.660 5.131 4.470 0.001 0.000 0.318 145 S C -1.142 172.973 174.600 -0.809 0.000 1.109 145 S CA -0.439 57.507 58.200 -0.424 0.000 0.878 145 S CB 1.432 64.553 63.200 -0.132 0.000 1.307 145 S HN 0.645 nan 8.310 nan 0.000 0.592 146 Y N 1.147 121.356 120.300 -0.151 0.000 2.577 146 Y HA 0.455 5.006 4.550 0.001 0.000 0.307 146 Y C 1.139 176.865 175.900 -0.290 0.000 0.940 146 Y CA 0.017 57.926 58.100 -0.319 0.000 1.132 146 Y CB 0.567 38.736 38.460 -0.484 0.000 1.184 146 Y HN 1.024 nan 8.280 nan 0.000 0.611 147 G N 1.244 109.980 108.800 -0.107 0.000 2.595 147 G HA2 -0.448 3.512 3.960 0.001 0.000 0.297 147 G HA3 -0.448 3.512 3.960 0.001 0.000 0.297 147 G C 1.261 176.148 174.900 -0.022 0.000 1.181 147 G CA 0.774 45.835 45.100 -0.065 0.000 0.963 147 G HN 0.445 nan 8.290 nan 0.000 0.541 148 R N 0.215 120.715 120.500 0.000 0.000 2.115 148 R HA 0.172 4.513 4.340 0.001 0.000 0.226 148 R C 1.669 177.985 176.300 0.027 0.000 1.100 148 R CA 1.114 57.223 56.100 0.014 0.000 0.980 148 R CB -0.631 29.683 30.300 0.024 0.000 0.875 148 R HN 0.673 nan 8.270 nan 0.000 0.445 149 c N 2.099 120.734 118.600 0.057 0.000 2.624 149 c HA 0.122 4.693 4.570 0.001 0.000 0.397 149 c C 0.812 174.948 174.090 0.077 0.000 1.331 149 c CA -0.379 55.999 56.329 0.082 0.000 1.716 149 c CB -0.174 42.429 42.510 0.155 0.000 2.452 149 c HN 0.542 nan 8.230 nan 0.000 0.586 150 E N 3.648 123.868 120.200 0.033 0.000 2.476 150 E HA -0.014 4.337 4.350 0.001 0.000 0.191 150 E C 0.615 177.225 176.600 0.017 0.000 1.064 150 E CA -0.214 56.194 56.400 0.013 0.000 0.866 150 E CB 0.137 29.823 29.700 -0.024 0.000 0.952 150 E HN 0.808 nan 8.360 nan 0.000 0.492 151 M N 1.885 121.526 119.600 0.067 0.000 2.248 151 M HA -0.083 4.398 4.480 0.001 0.000 0.343 151 M C -0.457 175.927 176.300 0.140 0.000 1.243 151 M CA 0.974 56.316 55.300 0.070 0.000 1.025 151 M CB 0.394 33.037 32.600 0.071 0.000 1.759 151 M HN -0.085 nan 8.290 nan 0.000 0.452 152 Q N 3.565 123.406 119.800 0.069 0.000 2.337 152 Q HA 0.616 4.957 4.340 0.001 0.000 0.266 152 Q C -1.521 174.590 176.000 0.184 0.000 1.023 152 Q CA -0.935 54.942 55.803 0.123 0.000 0.829 152 Q CB 2.741 31.597 28.738 0.198 0.000 1.306 152 Q HN 0.597 nan 8.270 nan 0.000 0.449 153 V N 2.685 122.645 119.914 0.077 0.000 2.540 153 V HA 0.353 4.474 4.120 0.001 0.000 0.302 153 V C -0.536 175.385 176.094 -0.287 0.000 1.035 153 V CA -0.817 61.432 62.300 -0.085 0.000 0.873 153 V CB 1.858 33.525 31.823 -0.261 0.000 0.992 153 V HN 0.686 nan 8.190 nan 0.000 0.428 154 N N 3.695 122.222 118.700 -0.289 0.000 2.626 154 N HA 0.347 5.088 4.740 0.001 0.000 0.249 154 N C 0.426 175.670 175.510 -0.443 0.000 1.021 154 N CA -0.379 52.469 53.050 -0.337 0.000 0.886 154 N CB 0.995 39.276 38.487 -0.342 0.000 1.149 154 N HN 0.497 nan 8.380 nan 0.000 0.517 155 F N 1.942 121.832 119.950 -0.101 0.000 2.171 155 F HA -0.090 4.438 4.527 0.001 0.000 0.300 155 F C 2.276 177.940 175.800 -0.227 0.000 1.090 155 F CA 0.737 58.671 58.000 -0.109 0.000 1.293 155 F CB 0.169 39.215 39.000 0.078 0.000 1.013 155 F HN 0.367 nan 8.300 nan 0.000 0.486 156 K N 0.786 121.183 120.400 -0.006 0.000 2.026 156 K HA -0.154 4.167 4.320 0.001 0.000 0.208 156 K C 1.692 178.186 176.600 -0.176 0.000 1.048 156 K CA 1.583 57.827 56.287 -0.070 0.000 0.929 156 K CB -0.309 32.152 32.500 -0.064 0.000 0.713 156 K HN 0.265 nan 8.250 nan 0.000 0.439 157 Q N 0.009 119.649 119.800 -0.268 0.000 2.360 157 Q HA 0.166 4.507 4.340 0.001 0.000 0.202 157 Q C -0.683 175.067 176.000 -0.417 0.000 0.915 157 Q CA -0.074 55.549 55.803 -0.299 0.000 0.943 157 Q CB 0.376 28.924 28.738 -0.317 0.000 1.064 157 Q HN 0.194 nan 8.270 nan 0.000 0.511 158 R N 1.550 121.635 120.500 -0.691 0.000 3.264 158 R HA -0.191 4.150 4.340 0.001 0.000 0.251 158 R C -0.831 174.927 176.300 -0.904 0.000 0.971 158 R CA 0.918 56.214 56.100 -1.341 0.000 0.658 158 R CB -1.944 27.934 30.300 -0.704 0.000 1.095 158 R HN 0.323 nan 8.270 nan 0.000 0.443 159 K N -1.646 118.362 120.400 -0.652 0.000 2.532 159 K HA 0.718 5.039 4.320 0.001 0.000 0.265 159 K C -0.838 175.842 176.600 0.134 0.000 0.948 159 K CA -0.974 55.230 56.287 -0.138 0.000 0.842 159 K CB 2.591 35.069 32.500 -0.037 0.000 1.392 159 K HN 0.035 nan 8.250 nan 0.000 0.436 160 V N 0.211 120.315 119.914 0.317 0.000 2.841 160 V HA 0.602 4.723 4.120 0.001 0.000 0.310 160 V C -1.418 174.885 176.094 0.347 0.000 1.090 160 V CA -0.918 61.602 62.300 0.367 0.000 0.930 160 V CB 1.919 33.896 31.823 0.258 0.000 1.014 160 V HN 0.999 nan 8.190 nan 0.000 0.425 161 M N 8.620 128.231 119.600 0.019 0.000 2.066 161 M HA 0.639 5.120 4.480 0.001 0.000 0.340 161 M C -2.748 173.494 176.300 -0.097 0.000 1.053 161 M CA -1.812 53.327 55.300 -0.268 0.000 0.983 161 M CB 2.094 34.053 32.600 -1.069 0.000 1.520 161 M HN 0.678 nan 8.290 nan 0.000 0.428 162 P HA 0.550 nan 4.420 nan 0.000 0.281 162 P C -2.941 174.199 177.300 -0.267 0.000 1.264 162 P CA -1.663 61.358 63.100 -0.133 0.000 0.824 162 P CB 0.193 31.771 31.700 -0.204 0.000 1.092 163 P HA 0.073 nan 4.420 nan 0.000 0.272 163 P C 0.635 177.678 177.300 -0.429 0.000 1.230 163 P CA 0.150 63.099 63.100 -0.253 0.000 0.788 163 P CB 0.188 31.794 31.700 -0.156 0.000 0.949 164 D N 1.357 121.514 120.400 -0.405 0.000 2.104 164 D HA -0.188 4.453 4.640 0.001 0.000 0.194 164 D C 1.814 177.791 176.300 -0.539 0.000 0.994 164 D CA 1.433 55.100 54.000 -0.554 0.000 0.830 164 D CB -0.367 40.292 40.800 -0.234 0.000 0.959 164 D HN 0.522 nan 8.370 nan 0.000 0.452 165 R N 0.885 121.192 120.500 -0.323 0.000 2.211 165 R HA -0.031 4.310 4.340 0.001 0.000 0.240 165 R C 1.765 177.851 176.300 -0.356 0.000 1.144 165 R CA 1.603 57.556 56.100 -0.245 0.000 0.992 165 R CB -0.259 29.943 30.300 -0.163 0.000 0.869 165 R HN 0.125 nan 8.270 nan 0.000 0.462 166 A N 1.083 123.576 122.820 -0.545 0.000 2.140 166 A HA 0.171 4.492 4.320 0.001 0.000 0.209 166 A C 1.900 179.159 177.584 -0.542 0.000 1.181 166 A CA -0.202 51.403 52.037 -0.720 0.000 0.824 166 A CB -0.001 18.310 19.000 -1.148 0.000 0.879 166 A HN 0.258 nan 8.150 nan 0.000 0.480 167 R N -0.079 119.950 120.500 -0.786 0.000 2.103 167 R HA -0.172 4.169 4.340 0.001 0.000 0.242 167 R C 2.255 178.381 176.300 -0.290 0.000 1.142 167 R CA 1.523 57.059 56.100 -0.941 0.000 0.960 167 R CB -0.638 28.417 30.300 -2.075 0.000 0.858 167 R HN 0.488 nan 8.270 nan 0.000 0.439 168 G N 0.047 108.730 108.800 -0.194 0.000 2.404 168 G HA2 -0.297 3.663 3.960 0.001 0.000 0.215 168 G HA3 -0.297 3.663 3.960 0.001 0.000 0.215 168 G C 1.446 176.443 174.900 0.162 0.000 1.174 168 G CA 0.840 46.004 45.100 0.106 0.000 0.780 168 G HN 0.358 nan 8.290 nan 0.000 0.537 169 S N 0.033 115.825 115.700 0.153 0.000 2.383 169 S HA -0.025 4.446 4.470 0.001 0.000 0.227 169 S C 2.419 177.222 174.600 0.340 0.000 1.026 169 S CA 0.953 59.312 58.200 0.264 0.000 0.981 169 S CB -0.275 63.163 63.200 0.396 0.000 0.818 169 S HN 0.355 nan 8.310 nan 0.000 0.472 170 I N 1.497 122.274 120.570 0.345 0.000 2.179 170 I HA -0.171 3.999 4.170 0.001 0.000 0.242 170 I C 2.817 179.224 176.117 0.484 0.000 1.088 170 I CA 1.158 62.724 61.300 0.444 0.000 1.357 170 I CB -0.555 37.591 38.000 0.243 0.000 1.051 170 I HN 0.392 nan 8.210 nan 0.000 0.409 171 A N 0.878 123.934 122.820 0.393 0.000 1.865 171 A HA -0.224 4.097 4.320 0.001 0.000 0.217 171 A C 2.372 180.090 177.584 0.223 0.000 1.191 171 A CA 1.650 53.881 52.037 0.324 0.000 0.623 171 A CB -0.647 18.565 19.000 0.353 0.000 0.826 171 A HN 0.318 nan 8.150 nan 0.000 0.444 172 R N -1.064 119.562 120.500 0.210 0.000 2.152 172 R HA -0.065 4.276 4.340 0.001 0.000 0.232 172 R C 2.125 178.526 176.300 0.168 0.000 1.117 172 R CA 1.617 57.808 56.100 0.152 0.000 0.981 172 R CB -0.519 29.910 30.300 0.214 0.000 0.870 172 R HN 0.547 nan 8.270 nan 0.000 0.451 173 T N -0.103 114.608 114.554 0.263 0.000 2.809 173 T HA -0.098 4.253 4.350 0.001 0.000 0.260 173 T C 1.324 176.197 174.700 0.289 0.000 1.039 173 T CA 1.034 63.318 62.100 0.307 0.000 1.141 173 T CB -0.279 68.779 68.868 0.316 0.000 0.869 173 T HN 0.196 nan 8.240 nan 0.000 0.437 174 Y N 0.947 121.371 120.300 0.206 0.000 2.165 174 Y HA -0.068 4.483 4.550 0.001 0.000 0.286 174 Y C 2.151 178.041 175.900 -0.016 0.000 1.155 174 Y CA 0.693 58.901 58.100 0.180 0.000 1.164 174 Y CB -0.348 38.228 38.460 0.193 0.000 0.978 174 Y HN 0.090 nan 8.280 nan 0.000 0.513 175 L N -1.328 119.863 121.223 -0.053 0.000 2.093 175 L HA -0.226 4.115 4.340 0.001 0.000 0.208 175 L C 2.183 178.770 176.870 -0.471 0.000 1.085 175 L CA 1.609 56.140 54.840 -0.514 0.000 0.755 175 L CB -1.657 39.676 42.059 -1.209 0.000 0.904 175 L HN 0.340 nan 8.230 nan 0.000 0.435 176 Y N -0.355 119.786 120.300 -0.266 0.000 2.089 176 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 176 Y C 2.543 178.418 175.900 -0.042 0.000 1.139 176 Y CA 1.681 59.820 58.100 0.065 0.000 1.123 176 Y CB -0.290 38.223 38.460 0.087 0.000 0.980 176 Y HN 0.035 nan 8.280 nan 0.000 0.493 177 M N -0.115 119.260 119.600 -0.376 0.000 2.106 177 M HA -0.238 4.243 4.480 0.001 0.000 0.259 177 M C 2.572 178.509 176.300 -0.604 0.000 1.068 177 M CA 1.984 57.057 55.300 -0.379 0.000 1.100 177 M CB -1.638 31.076 32.600 0.189 0.000 1.351 177 M HN 0.458 nan 8.290 nan 0.000 0.404 178 S N -0.142 115.105 115.700 -0.755 0.000 2.356 178 S HA -0.227 4.244 4.470 0.001 0.000 0.223 178 S C 1.950 176.126 174.600 -0.707 0.000 1.032 178 S CA 1.907 59.393 58.200 -1.189 0.000 1.005 178 S CB -0.161 62.709 63.200 -0.551 0.000 0.867 178 S HN 0.623 nan 8.310 nan 0.000 0.449 179 Q N -0.058 119.493 119.800 -0.415 0.000 2.083 179 Q HA -0.114 4.227 4.340 0.001 0.000 0.198 179 Q C 2.079 177.884 176.000 -0.326 0.000 0.969 179 Q CA 1.690 57.349 55.803 -0.241 0.000 0.838 179 Q CB -0.322 28.418 28.738 0.004 0.000 0.900 179 Q HN 0.532 nan 8.270 nan 0.000 0.436 180 E N -0.116 119.760 120.200 -0.539 0.000 2.051 180 E HA -0.175 4.176 4.350 0.001 0.000 0.192 180 E C 0.807 176.942 176.600 -0.775 0.000 0.991 180 E CA 1.585 57.537 56.400 -0.746 0.000 0.799 180 E CB -0.211 28.710 29.700 -1.298 0.000 0.748 180 E HN 0.603 nan 8.360 nan 0.000 0.449 181 Y N -1.090 119.048 120.300 -0.269 0.000 2.468 181 Y HA 0.313 4.864 4.550 0.001 0.000 0.268 181 Y C 1.236 177.113 175.900 -0.038 0.000 1.177 181 Y CA -0.042 57.998 58.100 -0.099 0.000 1.265 181 Y CB 0.812 39.279 38.460 0.012 0.000 1.103 181 Y HN 0.193 nan 8.280 nan 0.000 0.522 182 G N 1.381 110.119 108.800 -0.102 0.000 2.249 182 G HA2 -0.335 3.626 3.960 0.001 0.000 0.273 182 G HA3 -0.335 3.626 3.960 0.001 0.000 0.273 182 G C -0.253 174.661 174.900 0.023 0.000 1.036 182 G CA 0.428 45.494 45.100 -0.057 0.000 0.824 182 G HN 0.440 nan 8.290 nan 0.000 0.504 183 F N -1.350 118.605 119.950 0.009 0.000 2.492 183 F HA 0.834 5.361 4.527 0.001 0.000 0.327 183 F C 0.064 175.864 175.800 0.001 0.000 1.079 183 F CA -1.872 56.119 58.000 -0.015 0.000 0.967 183 F CB 1.186 40.181 39.000 -0.008 0.000 1.169 183 F HN 0.145 nan 8.300 nan 0.000 0.472 184 Q N 2.868 122.783 119.800 0.192 0.000 2.227 184 Q HA 0.570 4.911 4.340 0.001 0.000 0.245 184 Q C -0.921 175.203 176.000 0.206 0.000 0.926 184 Q CA -0.871 54.999 55.803 0.113 0.000 0.895 184 Q CB 2.363 31.140 28.738 0.065 0.000 1.230 184 Q HN 0.706 nan 8.270 nan 0.000 0.450 185 L N 1.079 122.384 121.223 0.137 0.000 2.334 185 L HA 0.337 4.678 4.340 0.001 0.000 0.275 185 L C 0.550 177.478 176.870 0.098 0.000 1.036 185 L CA -0.732 54.208 54.840 0.167 0.000 0.807 185 L CB 1.621 43.769 42.059 0.148 0.000 1.231 185 L HN 0.731 nan 8.230 nan 0.000 0.438 186 S N 1.284 117.040 115.700 0.093 0.000 2.569 186 S HA 0.032 4.503 4.470 0.001 0.000 0.274 186 S C 0.916 175.534 174.600 0.030 0.000 1.353 186 S CA -0.290 57.944 58.200 0.057 0.000 1.023 186 S CB 0.828 64.060 63.200 0.053 0.000 0.876 186 S HN 0.654 nan 8.310 nan 0.000 0.540 187 K N 1.027 121.439 120.400 0.020 0.000 2.074 187 K HA -0.210 4.111 4.320 0.001 0.000 0.209 187 K C 2.457 179.052 176.600 -0.009 0.000 1.048 187 K CA 2.039 58.330 56.287 0.006 0.000 0.926 187 K CB -0.293 32.212 32.500 0.007 0.000 0.713 187 K HN 0.767 nan 8.250 nan 0.000 0.444 188 Q N 0.251 120.044 119.800 -0.012 0.000 2.119 188 Q HA -0.169 4.172 4.340 0.001 0.000 0.201 188 Q C 2.128 178.087 176.000 -0.068 0.000 0.972 188 Q CA 1.188 56.971 55.803 -0.033 0.000 0.847 188 Q CB 0.245 28.969 28.738 -0.023 0.000 0.903 188 Q HN 0.278 nan 8.270 nan 0.000 0.433 189 Q N -0.045 119.722 119.800 -0.055 0.000 2.079 189 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 189 Q C 1.990 177.930 176.000 -0.101 0.000 0.974 189 Q CA 1.429 57.174 55.803 -0.096 0.000 0.840 189 Q CB -0.140 28.579 28.738 -0.032 0.000 0.898 189 Q HN 0.348 nan 8.270 nan 0.000 0.430 190 Q N 1.112 120.886 119.800 -0.043 0.000 2.124 190 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 190 Q C 1.907 177.873 176.000 -0.056 0.000 0.977 190 Q CA 1.895 57.677 55.803 -0.035 0.000 0.850 190 Q CB -0.177 28.555 28.738 -0.009 0.000 0.901 190 Q HN 0.386 nan 8.270 nan 0.000 0.429 191 Q N -0.910 118.853 119.800 -0.062 0.000 2.119 191 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 191 Q C 1.912 177.844 176.000 -0.114 0.000 0.972 191 Q CA 1.301 57.066 55.803 -0.062 0.000 0.847 191 Q CB -0.110 28.599 28.738 -0.048 0.000 0.903 191 Q HN 0.473 nan 8.270 nan 0.000 0.433 192 L N 0.134 121.234 121.223 -0.205 0.000 2.044 192 L HA -0.150 4.191 4.340 0.001 0.000 0.205 192 L C 2.138 178.763 176.870 -0.408 0.000 1.075 192 L CA 1.527 56.121 54.840 -0.409 0.000 0.747 192 L CB -0.382 41.319 42.059 -0.598 0.000 0.903 192 L HN 0.269 nan 8.230 nan 0.000 0.435 193 M N -0.903 118.535 119.600 -0.270 0.000 2.149 193 M HA -0.223 4.258 4.480 0.001 0.000 0.261 193 M C 2.289 178.594 176.300 0.009 0.000 1.064 193 M CA 1.595 56.833 55.300 -0.103 0.000 1.102 193 M CB -1.401 31.161 32.600 -0.063 0.000 1.369 193 M HN 0.408 nan 8.290 nan 0.000 0.408 194 Q N -0.398 119.394 119.800 -0.014 0.000 2.079 194 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 194 Q C 2.246 178.295 176.000 0.081 0.000 0.974 194 Q CA 1.715 57.541 55.803 0.039 0.000 0.840 194 Q CB -0.191 28.562 28.738 0.026 0.000 0.898 194 Q HN 0.585 nan 8.270 nan 0.000 0.430 195 A N 0.012 122.867 122.820 0.058 0.000 1.873 195 A HA -0.175 4.146 4.320 0.001 0.000 0.215 195 A C 1.509 179.261 177.584 0.281 0.000 1.186 195 A CA 1.053 53.160 52.037 0.117 0.000 0.616 195 A CB -0.897 18.148 19.000 0.074 0.000 0.823 195 A HN 0.466 nan 8.150 nan 0.000 0.442 196 W N 0.655 122.029 121.300 0.124 0.000 2.374 196 W HA -0.133 4.528 4.660 0.002 0.000 0.288 196 W C 2.146 178.801 176.519 0.227 0.000 1.218 196 W CA 1.067 58.558 57.345 0.243 0.000 1.245 196 W CB -1.040 28.523 29.460 0.172 0.000 1.126 196 W HN 0.533 nan 8.180 nan 0.000 0.545 197 N N 0.818 119.730 118.700 0.353 0.000 2.069 197 N HA -0.191 4.550 4.740 0.001 0.000 0.191 197 N C 1.527 177.159 175.510 0.203 0.000 1.031 197 N CA 1.900 55.102 53.050 0.255 0.000 0.852 197 N CB -0.165 38.437 38.487 0.191 0.000 1.018 197 N HN -0.124 nan 8.380 nan 0.000 0.423 198 K N -0.029 120.468 120.400 0.161 0.000 2.062 198 K HA 0.172 4.492 4.320 0.001 0.000 0.205 198 K C 2.145 178.763 176.600 0.030 0.000 1.051 198 K CA 1.032 57.374 56.287 0.091 0.000 0.941 198 K CB -0.553 31.987 32.500 0.068 0.000 0.719 198 K HN 0.091 nan 8.250 nan 0.000 0.440 199 S N -0.196 115.497 115.700 -0.013 0.000 2.447 199 S HA -0.068 4.403 4.470 0.001 0.000 0.233 199 S C -0.114 174.174 174.600 -0.520 0.000 1.006 199 S CA 0.826 58.846 58.200 -0.301 0.000 0.957 199 S CB -0.229 62.682 63.200 -0.483 0.000 0.773 199 S HN 0.252 nan 8.310 nan 0.000 0.507 200 Y N 1.930 122.246 120.300 0.025 0.000 2.749 200 Y HA 0.388 4.939 4.550 0.001 0.000 0.343 200 Y C -2.533 173.381 175.900 0.023 0.000 1.015 200 Y CA -2.977 55.116 58.100 -0.012 0.000 1.270 200 Y CB 0.567 38.978 38.460 -0.081 0.000 1.097 200 Y HN 0.031 nan 8.280 nan 0.000 0.571 201 P HA 0.053 nan 4.420 nan 0.000 0.271 201 P C 0.111 177.472 177.300 0.101 0.000 1.233 201 P CA -0.156 63.002 63.100 0.097 0.000 0.789 201 P CB 1.487 33.220 31.700 0.056 0.000 0.951 202 V N -1.195 118.769 119.914 0.084 0.000 2.999 202 V HA 0.244 4.365 4.120 0.001 0.000 0.307 202 V C 0.286 176.419 176.094 0.064 0.000 1.084 202 V CA -0.180 62.163 62.300 0.071 0.000 1.155 202 V CB -0.157 31.694 31.823 0.046 0.000 0.975 202 V HN 0.716 nan 8.190 nan 0.000 0.490 203 D N 0.880 121.322 120.400 0.070 0.000 2.467 203 D HA 0.244 4.885 4.640 0.001 0.000 0.245 203 D C 0.818 177.161 176.300 0.071 0.000 1.038 203 D CA -0.358 53.692 54.000 0.082 0.000 1.038 203 D CB 1.443 42.315 40.800 0.120 0.000 1.278 203 D HN 0.709 nan 8.370 nan 0.000 0.564 204 E N -0.191 120.064 120.200 0.092 0.000 2.086 204 E HA -0.247 4.104 4.350 0.001 0.000 0.205 204 E C 1.452 178.108 176.600 0.092 0.000 1.027 204 E CA 1.612 58.066 56.400 0.090 0.000 0.830 204 E CB -0.190 29.581 29.700 0.119 0.000 0.751 204 E HN 0.682 nan 8.360 nan 0.000 0.456 205 W N 1.550 122.826 121.300 -0.039 0.000 2.363 205 W HA -0.179 4.482 4.660 0.001 0.000 0.296 205 W C 1.792 178.222 176.519 -0.148 0.000 1.212 205 W CA 1.495 58.747 57.345 -0.155 0.000 1.260 205 W CB -0.182 29.060 29.460 -0.364 0.000 1.131 205 W HN 0.228 nan 8.180 nan 0.000 0.530 206 E N -0.064 119.932 120.200 -0.340 0.000 2.153 206 E HA -0.219 4.131 4.350 0.001 0.000 0.194 206 E C 2.181 178.582 176.600 -0.332 0.000 0.988 206 E CA 1.824 58.004 56.400 -0.367 0.000 0.811 206 E CB -0.227 29.433 29.700 -0.067 0.000 0.746 206 E HN 0.205 nan 8.360 nan 0.000 0.466 207 c N -0.302 118.168 118.600 -0.218 0.000 2.476 207 c HA -0.045 4.526 4.570 0.001 0.000 0.278 207 c C 2.781 176.749 174.090 -0.203 0.000 1.274 207 c CA 0.980 57.218 56.329 -0.152 0.000 1.713 207 c CB -0.973 41.491 42.510 -0.077 0.000 2.039 207 c HN 0.503 nan 8.230 nan 0.000 0.484 208 T N 0.634 115.030 114.554 -0.264 0.000 2.674 208 T HA -0.218 4.133 4.350 0.001 0.000 0.265 208 T C 2.029 176.446 174.700 -0.472 0.000 1.039 208 T CA 1.621 63.558 62.100 -0.273 0.000 1.150 208 T CB -0.365 68.399 68.868 -0.172 0.000 0.864 208 T HN 0.564 nan 8.240 nan 0.000 0.427 209 R N 0.912 120.856 120.500 -0.926 0.000 2.091 209 R HA -0.180 4.161 4.340 0.001 0.000 0.238 209 R C 2.194 178.222 176.300 -0.454 0.000 1.136 209 R CA 2.209 57.739 56.100 -0.950 0.000 0.959 209 R CB -0.490 29.000 30.300 -1.349 0.000 0.856 209 R HN 0.373 nan 8.270 nan 0.000 0.437 210 D N 0.234 120.449 120.400 -0.309 0.000 2.104 210 D HA -0.186 4.455 4.640 0.001 0.000 0.194 210 D C 1.328 177.590 176.300 -0.065 0.000 0.994 210 D CA 1.814 55.768 54.000 -0.077 0.000 0.830 210 D CB -0.176 40.624 40.800 0.000 0.000 0.959 210 D HN 0.249 nan 8.370 nan 0.000 0.452 211 D N -0.371 119.992 120.400 -0.062 0.000 2.117 211 D HA -0.112 4.529 4.640 0.001 0.000 0.197 211 D C 2.283 178.496 176.300 -0.144 0.000 0.987 211 D CA 0.741 54.721 54.000 -0.033 0.000 0.829 211 D CB -0.198 40.602 40.800 -0.001 0.000 0.961 211 D HN 0.292 nan 8.370 nan 0.000 0.460 212 R N 0.137 120.532 120.500 -0.176 0.000 2.096 212 R HA -0.019 4.322 4.340 0.001 0.000 0.235 212 R C 2.544 178.718 176.300 -0.210 0.000 1.127 212 R CA 0.676 56.672 56.100 -0.173 0.000 0.968 212 R CB -0.235 29.960 30.300 -0.174 0.000 0.861 212 R HN 0.256 nan 8.270 nan 0.000 0.440 213 I N 0.496 120.904 120.570 -0.271 0.000 2.315 213 I HA -0.224 3.946 4.170 0.001 0.000 0.248 213 I C 2.584 178.504 176.117 -0.329 0.000 1.117 213 I CA 1.064 62.154 61.300 -0.350 0.000 1.404 213 I CB -0.385 37.263 38.000 -0.586 0.000 1.071 213 I HN 0.184 nan 8.210 nan 0.000 0.419 214 A N 0.849 123.462 122.820 -0.345 0.000 1.933 214 A HA -0.272 4.048 4.320 0.001 0.000 0.218 214 A C 2.312 179.736 177.584 -0.267 0.000 1.175 214 A CA 2.004 53.797 52.037 -0.407 0.000 0.628 214 A CB -0.488 17.915 19.000 -0.995 0.000 0.814 214 A HN 0.322 nan 8.150 nan 0.000 0.444 215 K N -0.419 119.850 120.400 -0.217 0.000 2.211 215 K HA 0.007 4.327 4.320 0.001 0.000 0.203 215 K C 1.543 178.073 176.600 -0.117 0.000 1.050 215 K CA 1.334 57.539 56.287 -0.137 0.000 0.945 215 K CB -0.256 32.179 32.500 -0.108 0.000 0.732 215 K HN 0.556 nan 8.250 nan 0.000 0.451 216 I N -0.230 120.257 120.570 -0.139 0.000 2.385 216 I HA -0.144 4.027 4.170 0.001 0.000 0.244 216 I C 2.170 178.225 176.117 -0.104 0.000 1.089 216 I CA 0.818 62.047 61.300 -0.118 0.000 1.410 216 I CB -0.019 37.899 38.000 -0.136 0.000 1.117 216 I HN 0.170 nan 8.210 nan 0.000 0.429 217 Q N 0.083 119.810 119.800 -0.121 0.000 2.354 217 Q HA 0.107 4.448 4.340 0.001 0.000 0.203 217 Q C 1.578 177.548 176.000 -0.051 0.000 0.933 217 Q CA 0.895 56.651 55.803 -0.079 0.000 0.901 217 Q CB 0.751 29.439 28.738 -0.084 0.000 1.007 217 Q HN 0.685 nan 8.270 nan 0.000 0.495 218 G N 1.513 110.266 108.800 -0.079 0.000 2.604 218 G HA2 -0.224 3.736 3.960 0.001 0.000 0.205 218 G HA3 -0.224 3.736 3.960 0.001 0.000 0.205 218 G C 0.015 174.876 174.900 -0.065 0.000 1.186 218 G CA -0.025 45.041 45.100 -0.056 0.000 0.753 218 G HN 0.386 nan 8.290 nan 0.000 0.526 219 N N 1.295 119.981 118.700 -0.023 0.000 2.417 219 N HA 0.463 5.203 4.740 0.001 0.000 0.300 219 N C -0.545 174.978 175.510 0.023 0.000 1.102 219 N CA -0.546 52.512 53.050 0.012 0.000 0.886 219 N CB 1.009 39.546 38.487 0.083 0.000 1.203 219 N HN 0.420 nan 8.380 nan 0.000 0.496 220 H N 0.332 119.418 119.070 0.027 0.000 2.544 220 H HA 0.119 4.676 4.556 0.001 0.000 0.365 220 H C -0.236 174.886 175.328 -0.344 0.000 1.268 220 H CA -0.102 55.921 56.048 -0.043 0.000 1.400 220 H CB 0.996 30.707 29.762 -0.085 0.000 1.538 220 H HN 0.683 nan 8.280 nan 0.000 0.597 221 N N 1.709 120.118 118.700 -0.486 0.000 2.462 221 N HA 0.091 4.831 4.740 0.001 0.000 0.242 221 N C -1.962 173.409 175.510 -0.232 0.000 1.010 221 N CA -1.701 50.891 53.050 -0.762 0.000 0.939 221 N CB 1.285 39.166 38.487 -1.010 0.000 1.127 221 N HN 0.158 nan 8.380 nan 0.000 0.509 222 P HA -0.174 nan 4.420 nan 0.000 0.216 222 P C 0.494 177.600 177.300 -0.324 0.000 1.157 222 P CA 1.379 64.320 63.100 -0.266 0.000 0.880 222 P CB 0.040 31.510 31.700 -0.383 0.000 0.791 223 F N -1.357 118.580 119.950 -0.021 0.000 2.250 223 F HA -0.143 4.385 4.527 0.002 0.000 0.301 223 F C 2.240 178.032 175.800 -0.013 0.000 1.077 223 F CA 0.924 58.926 58.000 0.004 0.000 1.348 223 F CB -1.390 37.640 39.000 0.051 0.000 1.040 223 F HN -0.211 nan 8.300 nan 0.000 0.509 224 V N -0.680 119.279 119.914 0.076 0.000 2.331 224 V HA -0.215 3.906 4.120 0.001 0.000 0.242 224 V C 2.329 178.401 176.094 -0.037 0.000 1.034 224 V CA 1.606 63.919 62.300 0.022 0.000 1.027 224 V CB -0.706 31.110 31.823 -0.012 0.000 0.667 224 V HN 0.263 nan 8.190 nan 0.000 0.457 225 Q N 0.080 119.829 119.800 -0.085 0.000 2.014 225 Q HA -0.335 4.005 4.340 0.001 0.000 0.207 225 Q C 2.411 178.329 176.000 -0.136 0.000 0.993 225 Q CA 2.569 58.283 55.803 -0.148 0.000 0.850 225 Q CB -0.258 28.324 28.738 -0.261 0.000 0.916 225 Q HN 0.705 nan 8.270 nan 0.000 0.417 226 Q N -0.533 119.185 119.800 -0.137 0.000 2.152 226 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 226 Q C 2.041 178.000 176.000 -0.068 0.000 0.985 226 Q CA 1.800 57.534 55.803 -0.114 0.000 0.863 226 Q CB -0.243 28.412 28.738 -0.137 0.000 0.904 226 Q HN 0.307 nan 8.270 nan 0.000 0.422 227 S N -1.198 114.477 115.700 -0.041 0.000 2.406 227 S HA -0.078 4.393 4.470 0.001 0.000 0.228 227 S C 1.837 176.428 174.600 -0.015 0.000 1.020 227 S CA 0.983 59.178 58.200 -0.008 0.000 0.965 227 S CB -0.236 62.984 63.200 0.033 0.000 0.798 227 S HN 0.644 nan 8.310 nan 0.000 0.488 228 c N 1.397 119.977 118.600 -0.033 0.000 2.467 228 c HA 0.204 4.775 4.570 0.001 0.000 0.279 228 c C 1.200 175.264 174.090 -0.043 0.000 1.347 228 c CA -0.284 56.024 56.329 -0.035 0.000 1.748 228 c CB -1.088 41.393 42.510 -0.048 0.000 1.977 228 c HN 0.602 nan 8.230 nan 0.000 0.501 229 Q N 1.046 120.810 119.800 -0.061 0.000 2.286 229 Q HA 0.223 4.564 4.340 0.001 0.000 0.257 229 Q C -0.463 175.511 176.000 -0.044 0.000 0.941 229 Q CA 0.508 56.275 55.803 -0.061 0.000 0.912 229 Q CB 0.708 29.394 28.738 -0.086 0.000 1.192 229 Q HN 0.325 nan 8.270 nan 0.000 0.410 230 T N 3.915 118.448 114.554 -0.034 0.000 2.853 230 T HA 0.189 4.540 4.350 0.001 0.000 0.317 230 T C -0.124 174.560 174.700 -0.027 0.000 1.059 230 T CA -0.478 61.606 62.100 -0.026 0.000 0.954 230 T CB 0.538 69.396 68.868 -0.018 0.000 0.994 230 T HN 0.397 nan 8.240 nan 0.000 0.479 231 Q N 0.000 119.782 119.800 -0.029 0.000 2.315 231 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 231 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 231 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481