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 1uqr_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKREX XXXXSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 2.390 122.765 120.400 -0.041 0.000 2.219 2 K HA 0.421 4.741 4.320 0.000 0.000 0.258 2 K C -0.400 176.306 176.600 0.176 0.000 1.008 2 K CA -0.215 56.140 56.287 0.113 0.000 0.928 2 K CB 0.916 33.568 32.500 0.252 0.000 0.983 2 K HN 0.668 nan 8.250 nan 0.000 0.484 3 K N 1.995 122.494 120.400 0.166 0.000 2.324 3 K HA 0.438 4.758 4.320 0.000 0.000 0.253 3 K C -0.841 175.866 176.600 0.178 0.000 0.932 3 K CA -0.541 55.838 56.287 0.154 0.000 0.799 3 K CB 0.979 33.536 32.500 0.095 0.000 1.154 3 K HN 0.458 nan 8.250 nan 0.000 0.425 4 I N 4.183 124.858 120.570 0.174 0.000 2.474 4 I HA 0.324 4.494 4.170 0.000 0.000 0.294 4 I C -0.992 175.227 176.117 0.170 0.000 1.005 4 I CA -1.270 60.145 61.300 0.191 0.000 1.113 4 I CB 1.825 39.917 38.000 0.153 0.000 1.289 4 I HN 0.448 nan 8.210 nan 0.000 0.436 5 L N 7.109 128.444 121.223 0.187 0.000 2.325 5 L HA 0.561 4.901 4.340 0.000 0.000 0.281 5 L C -1.266 175.721 176.870 0.194 0.000 1.004 5 L CA -0.526 54.412 54.840 0.162 0.000 0.823 5 L CB 1.534 43.667 42.059 0.123 0.000 1.236 5 L HN 0.501 nan 8.230 nan 0.000 0.415 6 L N 6.233 127.580 121.223 0.206 0.000 2.264 6 L HA 0.600 4.940 4.340 0.000 0.000 0.289 6 L C -1.404 175.597 176.870 0.219 0.000 1.044 6 L CA 0.081 55.047 54.840 0.210 0.000 0.807 6 L CB 0.856 43.023 42.059 0.180 0.000 1.192 6 L HN 0.625 nan 8.230 nan 0.000 0.425 7 L N 5.695 127.039 121.223 0.201 0.000 2.362 7 L HA 0.576 4.917 4.340 0.000 0.000 0.275 7 L C -0.533 176.435 176.870 0.163 0.000 0.998 7 L CA -0.551 54.409 54.840 0.200 0.000 0.820 7 L CB 1.715 43.877 42.059 0.171 0.000 1.270 7 L HN 0.624 nan 8.230 nan 0.000 0.415 8 N N 1.476 120.250 118.700 0.124 0.000 2.296 8 N HA 0.433 5.173 4.740 0.000 0.000 0.294 8 N C -0.181 175.359 175.510 0.050 0.000 1.033 8 N CA -0.244 52.856 53.050 0.083 0.000 0.839 8 N CB 2.828 41.335 38.487 0.032 0.000 1.395 8 N HN 0.767 nan 8.380 nan 0.000 0.479 9 G N 1.440 110.273 108.800 0.054 0.000 2.494 9 G HA2 0.323 4.283 3.960 0.000 0.000 0.270 9 G HA3 0.323 4.283 3.960 0.000 0.000 0.270 9 G C -2.460 172.388 174.900 -0.086 0.000 1.423 9 G CA -0.836 44.278 45.100 0.023 0.000 1.055 9 G HN 0.295 nan 8.290 nan 0.000 0.536 10 P HA -0.054 nan 4.420 nan 0.000 0.263 10 P C -0.147 177.057 177.300 -0.161 0.000 1.175 10 P CA 0.491 63.431 63.100 -0.266 0.000 0.761 10 P CB 0.555 31.919 31.700 -0.559 0.000 0.794 11 N N 0.216 118.852 118.700 -0.108 0.000 2.961 11 N HA -0.189 4.551 4.740 0.000 0.000 0.223 11 N C 1.098 176.583 175.510 -0.042 0.000 0.866 11 N CA 1.137 54.148 53.050 -0.065 0.000 1.030 11 N CB -1.729 36.723 38.487 -0.057 0.000 1.037 11 N HN 0.416 nan 8.380 nan 0.000 0.608 12 L N 1.910 123.109 121.223 -0.040 0.000 2.362 12 L HA -0.061 4.280 4.340 0.000 0.000 0.219 12 L C 2.171 179.020 176.870 -0.036 0.000 1.134 12 L CA 1.245 56.075 54.840 -0.017 0.000 0.807 12 L CB -0.385 41.678 42.059 0.006 0.000 0.927 12 L HN 0.371 nan 8.230 nan 0.000 0.447 13 N N -0.165 118.503 118.700 -0.052 0.000 2.453 13 N HA -0.180 4.561 4.740 0.000 0.000 0.183 13 N C 1.400 176.884 175.510 -0.042 0.000 1.041 13 N CA 0.994 54.010 53.050 -0.057 0.000 0.900 13 N CB -0.084 38.365 38.487 -0.064 0.000 0.961 13 N HN 0.323 nan 8.380 nan 0.000 0.443 14 M N 0.829 120.409 119.600 -0.034 0.000 2.561 14 M HA 0.255 4.735 4.480 0.000 0.000 0.238 14 M C 0.378 176.666 176.300 -0.019 0.000 1.131 14 M CA -0.323 54.962 55.300 -0.025 0.000 1.046 14 M CB -0.629 31.959 32.600 -0.021 0.000 1.532 14 M HN 0.046 nan 8.290 nan 0.000 0.497 15 L N 0.697 121.908 121.223 -0.020 0.000 2.578 15 L HA 0.091 4.431 4.340 0.000 0.000 0.279 15 L C 1.350 178.209 176.870 -0.018 0.000 1.227 15 L CA 0.765 55.597 54.840 -0.014 0.000 0.900 15 L CB -0.100 41.951 42.059 -0.014 0.000 1.144 15 L HN 0.595 nan 8.230 nan 0.000 0.496 16 G N 2.637 111.429 108.800 -0.013 0.000 3.736 16 G HA2 -0.170 3.791 3.960 0.000 0.000 0.196 16 G HA3 -0.170 3.791 3.960 0.000 0.000 0.196 16 G C 0.739 175.633 174.900 -0.010 0.000 1.811 16 G CA -0.225 44.867 45.100 -0.014 0.000 1.175 16 G HN 0.525 nan 8.290 nan 0.000 0.429 17 K N 0.477 120.872 120.400 -0.009 0.000 2.374 17 K HA 0.266 4.586 4.320 0.000 0.000 0.202 17 K C 0.925 177.522 176.600 -0.004 0.000 1.040 17 K CA -0.487 55.796 56.287 -0.006 0.000 1.085 17 K CB 1.149 33.644 32.500 -0.007 0.000 0.873 17 K HN 0.246 nan 8.250 nan 0.000 0.539 18 R N 2.738 123.236 120.500 -0.004 0.000 2.389 18 R HA 0.009 4.349 4.340 0.000 0.000 0.295 18 R C -0.360 175.942 176.300 0.003 0.000 1.075 18 R CA 0.107 56.206 56.100 -0.001 0.000 1.005 18 R CB 0.384 30.684 30.300 -0.001 0.000 0.987 18 R HN 0.147 nan 8.270 nan 0.000 0.452 26 Q N 1.674 121.456 119.800 -0.031 0.000 3.389 26 Q HA -0.051 4.289 4.340 0.000 0.000 0.348 26 Q C 0.177 176.152 176.000 -0.042 0.000 1.414 26 Q CA 0.962 56.740 55.803 -0.042 0.000 0.848 26 Q CB -0.911 27.793 28.738 -0.056 0.000 1.262 26 Q HN 0.931 nan 8.270 nan 0.000 0.561 27 T N 1.157 115.681 114.554 -0.050 0.000 2.816 27 T HA 0.257 4.607 4.350 0.000 0.000 0.282 27 T C 0.925 175.576 174.700 -0.081 0.000 0.993 27 T CA -0.379 61.688 62.100 -0.055 0.000 0.994 27 T CB 0.892 69.729 68.868 -0.052 0.000 1.025 27 T HN 0.665 nan 8.240 nan 0.000 0.529 28 L N 1.117 122.288 121.223 -0.088 0.000 2.083 28 L HA 0.023 4.363 4.340 0.000 0.000 0.209 28 L C 2.654 179.419 176.870 -0.176 0.000 1.083 28 L CA 1.757 56.517 54.840 -0.133 0.000 0.752 28 L CB -1.301 40.689 42.059 -0.115 0.000 0.899 28 L HN 0.841 nan 8.230 nan 0.000 0.433 29 S N -0.216 115.401 115.700 -0.139 0.000 2.370 29 S HA -0.188 4.282 4.470 0.000 0.000 0.226 29 S C 1.566 176.073 174.600 -0.155 0.000 1.033 29 S CA 1.392 59.499 58.200 -0.154 0.000 1.011 29 S CB -0.468 62.680 63.200 -0.088 0.000 0.852 29 S HN 0.559 nan 8.310 nan 0.000 0.457 30 D N 1.363 121.695 120.400 -0.113 0.000 2.097 30 D HA -0.040 4.600 4.640 0.000 0.000 0.195 30 D C 1.868 178.109 176.300 -0.098 0.000 0.989 30 D CA 0.908 54.854 54.000 -0.090 0.000 0.827 30 D CB -0.364 40.390 40.800 -0.077 0.000 0.966 30 D HN 0.365 nan 8.370 nan 0.000 0.456 31 I N 1.030 121.514 120.570 -0.144 0.000 2.226 31 I HA -0.229 3.941 4.170 0.000 0.000 0.245 31 I C 2.290 178.282 176.117 -0.208 0.000 1.100 31 I CA 1.103 62.303 61.300 -0.166 0.000 1.374 31 I CB -0.232 37.601 38.000 -0.278 0.000 1.057 31 I HN -0.027 nan 8.210 nan 0.000 0.413 32 E N 0.471 120.469 120.200 -0.337 0.000 2.077 32 E HA -0.267 4.083 4.350 0.000 0.000 0.193 32 E C 2.266 178.638 176.600 -0.380 0.000 0.989 32 E CA 1.203 57.285 56.400 -0.531 0.000 0.800 32 E CB -0.079 29.024 29.700 -0.994 0.000 0.746 32 E HN 0.533 nan 8.360 nan 0.000 0.452 33 Q N -0.403 119.251 119.800 -0.244 0.000 2.050 33 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 33 Q C 2.189 178.173 176.000 -0.027 0.000 0.980 33 Q CA 1.687 57.433 55.803 -0.095 0.000 0.840 33 Q CB -0.271 28.439 28.738 -0.047 0.000 0.898 33 Q HN 0.382 nan 8.270 nan 0.000 0.424 34 H N 0.825 119.836 119.070 -0.098 0.000 2.289 34 H HA -0.130 4.426 4.556 0.000 0.000 0.296 34 H C 1.836 177.136 175.328 -0.047 0.000 1.091 34 H CA 1.818 57.828 56.048 -0.064 0.000 1.274 34 H CB -0.249 29.469 29.762 -0.073 0.000 1.364 34 H HN 0.113 nan 8.280 nan 0.000 0.490 35 L N -0.139 120.985 121.223 -0.165 0.000 2.056 35 L HA -0.173 4.167 4.340 0.000 0.000 0.207 35 L C 2.843 179.657 176.870 -0.094 0.000 1.078 35 L CA 1.716 56.454 54.840 -0.170 0.000 0.749 35 L CB -0.562 41.453 42.059 -0.073 0.000 0.901 35 L HN 0.437 nan 8.230 nan 0.000 0.433 36 Q N -0.036 119.746 119.800 -0.029 0.000 2.050 36 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 36 Q C 2.257 178.267 176.000 0.016 0.000 0.980 36 Q CA 1.662 57.498 55.803 0.054 0.000 0.840 36 Q CB 0.026 28.855 28.738 0.151 0.000 0.898 36 Q HN 0.525 nan 8.270 nan 0.000 0.424 37 Q N -0.510 119.276 119.800 -0.022 0.000 2.124 37 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 37 Q C 2.267 178.236 176.000 -0.052 0.000 0.977 37 Q CA 1.555 57.344 55.803 -0.024 0.000 0.850 37 Q CB 0.065 28.790 28.738 -0.022 0.000 0.901 37 Q HN 0.292 nan 8.270 nan 0.000 0.429 38 S N 0.771 116.390 115.700 -0.135 0.000 2.368 38 S HA -0.126 4.344 4.470 0.000 0.000 0.224 38 S C 2.060 176.633 174.600 -0.046 0.000 1.029 38 S CA 0.963 59.083 58.200 -0.134 0.000 0.988 38 S CB -0.209 62.821 63.200 -0.284 0.000 0.838 38 S HN 0.488 nan 8.310 nan 0.000 0.462 39 A N 1.435 124.241 122.820 -0.023 0.000 1.902 39 A HA -0.161 4.159 4.320 0.000 0.000 0.217 39 A C 2.089 179.741 177.584 0.112 0.000 1.181 39 A CA 1.337 53.404 52.037 0.050 0.000 0.623 39 A CB -0.621 18.417 19.000 0.064 0.000 0.818 39 A HN 0.531 nan 8.150 nan 0.000 0.443 40 Q N -0.674 119.168 119.800 0.069 0.000 2.124 40 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 40 Q C 2.335 178.364 176.000 0.048 0.000 0.977 40 Q CA 1.282 57.122 55.803 0.060 0.000 0.850 40 Q CB -0.392 28.370 28.738 0.040 0.000 0.901 40 Q HN 0.688 nan 8.270 nan 0.000 0.429 41 A N 0.696 123.538 122.820 0.037 0.000 2.070 41 A HA -0.165 4.155 4.320 0.000 0.000 0.220 41 A C 1.795 179.409 177.584 0.050 0.000 1.159 41 A CA 1.074 53.129 52.037 0.030 0.000 0.656 41 A CB -0.048 18.961 19.000 0.015 0.000 0.800 41 A HN 0.210 nan 8.150 nan 0.000 0.453 42 Q N -1.509 118.350 119.800 0.097 0.000 2.360 42 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 42 Q C 1.025 177.119 176.000 0.156 0.000 0.915 42 Q CA 0.699 56.598 55.803 0.161 0.000 0.943 42 Q CB 0.275 29.149 28.738 0.228 0.000 1.064 42 Q HN 0.973 nan 8.270 nan 0.000 0.511 43 G N 0.474 109.305 108.800 0.052 0.000 2.132 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 43 G C -0.482 174.234 174.900 -0.306 0.000 1.000 43 G CA -0.165 44.859 45.100 -0.126 0.000 0.693 43 G HN 0.281 nan 8.290 nan 0.000 0.515 44 Y N 0.496 120.794 120.300 -0.003 0.000 2.468 44 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 44 Y C 0.543 176.451 175.900 0.013 0.000 1.021 44 Y CA -0.850 57.252 58.100 0.004 0.000 1.079 44 Y CB 1.268 39.730 38.460 0.002 0.000 1.226 44 Y HN 0.340 nan 8.280 nan 0.000 0.460 45 E N 2.941 123.238 120.200 0.162 0.000 2.197 45 E HA 0.544 4.894 4.350 0.000 0.000 0.281 45 E C -1.625 175.053 176.600 0.130 0.000 0.995 45 E CA -0.836 55.629 56.400 0.108 0.000 0.808 45 E CB 2.227 31.965 29.700 0.062 0.000 1.093 45 E HN 0.599 nan 8.360 nan 0.000 0.394 46 L N 2.878 124.169 121.223 0.115 0.000 2.376 46 L HA 0.440 4.781 4.340 0.000 0.000 0.275 46 L C -1.322 175.621 176.870 0.122 0.000 0.987 46 L CA -0.685 54.232 54.840 0.127 0.000 0.828 46 L CB 1.656 43.794 42.059 0.131 0.000 1.249 46 L HN 0.626 nan 8.230 nan 0.000 0.409 47 D N 2.734 123.190 120.400 0.093 0.000 2.326 47 D HA 0.466 5.106 4.640 0.000 0.000 0.251 47 D C -1.418 174.945 176.300 0.105 0.000 1.023 47 D CA 0.222 54.224 54.000 0.003 0.000 0.966 47 D CB 1.360 42.141 40.800 -0.031 0.000 1.156 47 D HN 0.369 nan 8.370 nan 0.000 0.494 48 Y N -0.290 120.069 120.300 0.099 0.000 2.588 48 Y HA 0.732 5.283 4.550 0.000 0.000 0.343 48 Y C -1.765 174.262 175.900 0.212 0.000 1.065 48 Y CA -1.555 56.615 58.100 0.116 0.000 1.038 48 Y CB 1.175 39.664 38.460 0.049 0.000 1.297 48 Y HN 0.243 nan 8.280 nan 0.000 0.467 49 F N 1.947 122.021 119.950 0.207 0.000 2.665 49 F HA 0.555 5.082 4.527 0.000 0.000 0.308 49 F C -1.857 174.016 175.800 0.121 0.000 1.112 49 F CA -0.419 57.655 58.000 0.123 0.000 0.972 49 F CB 2.198 41.225 39.000 0.046 0.000 1.295 49 F HN 0.772 nan 8.300 nan 0.000 0.440 50 Q N 3.821 123.202 119.800 -0.699 0.000 2.345 50 Q HA 0.844 5.184 4.340 0.000 0.000 0.275 50 Q C -2.109 173.440 176.000 -0.753 0.000 1.063 50 Q CA -0.660 54.854 55.803 -0.482 0.000 0.819 50 Q CB 2.344 30.947 28.738 -0.225 0.000 1.356 50 Q HN 1.131 nan 8.270 nan 0.000 0.418 51 A N 2.949 125.550 122.820 -0.366 0.000 2.612 51 A HA 0.541 4.861 4.320 0.000 0.000 0.293 51 A C -0.775 176.792 177.584 -0.029 0.000 1.075 51 A CA -0.570 51.346 52.037 -0.203 0.000 0.680 51 A CB 1.094 20.053 19.000 -0.068 0.000 1.279 51 A HN 0.768 nan 8.150 nan 0.000 0.411 52 N N 0.197 118.902 118.700 0.008 0.000 2.235 52 N HA 0.266 5.007 4.740 0.000 0.000 0.209 52 N C 0.261 175.875 175.510 0.175 0.000 1.122 52 N CA 0.962 54.026 53.050 0.023 0.000 0.845 52 N CB 1.280 39.758 38.487 -0.015 0.000 1.004 52 N HN 0.903 nan 8.380 nan 0.000 0.499 53 G N -0.481 108.484 108.800 0.276 0.000 2.660 53 G HA2 0.290 4.250 3.960 0.000 0.000 0.294 53 G HA3 0.290 4.250 3.960 0.000 0.000 0.294 53 G C 0.256 175.295 174.900 0.232 0.000 1.369 53 G CA -0.398 44.897 45.100 0.325 0.000 0.912 53 G HN -0.099 nan 8.290 nan 0.000 0.479 54 E N -0.098 120.078 120.200 -0.040 0.000 2.072 54 E HA -0.145 4.205 4.350 0.000 0.000 0.191 54 E C 1.905 178.444 176.600 -0.102 0.000 0.985 54 E CA 1.267 57.528 56.400 -0.232 0.000 0.801 54 E CB 0.266 29.712 29.700 -0.423 0.000 0.750 54 E HN 0.737 nan 8.360 nan 0.000 0.452 55 E N 0.594 120.763 120.200 -0.053 0.000 2.058 55 E HA -0.185 4.165 4.350 0.000 0.000 0.194 55 E C 2.021 178.614 176.600 -0.013 0.000 0.997 55 E CA 1.433 57.807 56.400 -0.043 0.000 0.801 55 E CB 0.107 29.797 29.700 -0.016 0.000 0.746 55 E HN 0.029 nan 8.360 nan 0.000 0.450 56 S N 0.528 116.270 115.700 0.070 0.000 2.368 56 S HA -0.131 4.339 4.470 0.000 0.000 0.225 56 S C 1.963 176.678 174.600 0.191 0.000 1.030 56 S CA 1.001 59.300 58.200 0.165 0.000 0.999 56 S CB -0.213 63.153 63.200 0.278 0.000 0.844 56 S HN 0.250 nan 8.310 nan 0.000 0.459 57 L N 0.843 122.184 121.223 0.196 0.000 2.027 57 L HA -0.047 4.293 4.340 0.000 0.000 0.206 57 L C 2.232 179.072 176.870 -0.049 0.000 1.074 57 L CA 1.102 56.045 54.840 0.173 0.000 0.745 57 L CB -0.532 41.630 42.059 0.171 0.000 0.898 57 L HN 0.276 nan 8.230 nan 0.000 0.433 58 I N -0.056 120.424 120.570 -0.150 0.000 2.226 58 I HA -0.282 3.888 4.170 0.000 0.000 0.245 58 I C 2.193 178.004 176.117 -0.511 0.000 1.100 58 I CA 1.018 62.105 61.300 -0.354 0.000 1.374 58 I CB -0.403 37.379 38.000 -0.362 0.000 1.057 58 I HN 0.345 nan 8.210 nan 0.000 0.413 59 N N 0.736 119.251 118.700 -0.309 0.000 2.120 59 N HA -0.211 4.530 4.740 0.000 0.000 0.188 59 N C 1.940 177.318 175.510 -0.219 0.000 1.024 59 N CA 1.125 54.035 53.050 -0.232 0.000 0.852 59 N CB -0.391 38.023 38.487 -0.121 0.000 1.003 59 N HN 0.202 nan 8.380 nan 0.000 0.424 60 R N 1.183 121.507 120.500 -0.293 0.000 2.092 60 R HA 0.127 4.467 4.340 0.000 0.000 0.231 60 R C 2.075 178.262 176.300 -0.188 0.000 1.119 60 R CA 0.830 56.705 56.100 -0.376 0.000 0.970 60 R CB -0.588 29.284 30.300 -0.714 0.000 0.864 60 R HN 0.239 nan 8.270 nan 0.000 0.440 61 I N -0.663 119.813 120.570 -0.155 0.000 2.226 61 I HA -0.291 3.879 4.170 0.000 0.000 0.245 61 I C 1.949 178.095 176.117 0.048 0.000 1.100 61 I CA 1.687 62.946 61.300 -0.068 0.000 1.374 61 I CB -0.393 37.542 38.000 -0.109 0.000 1.057 61 I HN 0.374 nan 8.210 nan 0.000 0.413 62 H N 0.148 119.186 119.070 -0.054 0.000 2.387 62 H HA -0.182 4.374 4.556 0.000 0.000 0.299 62 H C 2.206 177.551 175.328 0.028 0.000 1.090 62 H CA 0.931 56.956 56.048 -0.037 0.000 1.332 62 H CB 0.035 29.757 29.762 -0.067 0.000 1.386 62 H HN 0.424 nan 8.280 nan 0.000 0.516 63 Q N 0.209 120.073 119.800 0.106 0.000 2.226 63 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 63 Q C 2.364 178.403 176.000 0.065 0.000 0.975 63 Q CA 0.850 56.685 55.803 0.053 0.000 0.866 63 Q CB 0.136 28.848 28.738 -0.042 0.000 0.915 63 Q HN 0.449 nan 8.270 nan 0.000 0.440 64 A N 0.393 123.258 122.820 0.075 0.000 2.167 64 A HA -0.046 4.274 4.320 0.000 0.000 0.214 64 A C 0.487 178.155 177.584 0.139 0.000 1.151 64 A CA -0.247 51.837 52.037 0.079 0.000 0.735 64 A CB -0.320 18.718 19.000 0.064 0.000 0.802 64 A HN 0.347 nan 8.150 nan 0.000 0.467 65 F N 1.285 121.244 119.950 0.016 0.000 2.612 65 F HA 0.148 4.676 4.527 0.000 0.000 0.389 65 F C 1.169 176.974 175.800 0.007 0.000 1.055 65 F CA 1.026 59.033 58.000 0.012 0.000 1.232 65 F CB -0.134 38.867 39.000 0.001 0.000 1.044 65 F HN 0.536 nan 8.300 nan 0.000 0.560 66 Q N 1.938 121.415 119.800 -0.537 0.000 2.374 66 Q HA -0.326 4.014 4.340 0.000 0.000 0.218 66 Q C 0.602 176.480 176.000 -0.203 0.000 0.691 66 Q CA 1.400 56.903 55.803 -0.500 0.000 1.340 66 Q CB -1.546 26.779 28.738 -0.689 0.000 1.498 66 Q HN 0.929 nan 8.270 nan 0.000 0.739 67 N N -1.953 116.689 118.700 -0.097 0.000 2.067 67 N HA 0.043 4.784 4.740 0.000 0.000 0.227 67 N C -0.333 175.182 175.510 0.007 0.000 1.348 67 N CA -0.032 52.994 53.050 -0.040 0.000 0.879 67 N CB 1.176 39.646 38.487 -0.028 0.000 1.109 67 N HN -0.088 nan 8.380 nan 0.000 0.501 68 T N 0.953 115.524 114.554 0.028 0.000 2.829 68 T HA 0.288 4.638 4.350 0.000 0.000 0.280 68 T C -0.100 174.656 174.700 0.094 0.000 0.999 68 T CA -0.508 61.636 62.100 0.073 0.000 0.983 68 T CB 2.460 71.377 68.868 0.083 0.000 0.968 68 T HN -0.012 nan 8.240 nan 0.000 0.446 69 D N 0.929 121.412 120.400 0.139 0.000 2.366 69 D HA 0.179 4.819 4.640 0.000 0.000 0.205 69 D C -0.168 176.294 176.300 0.269 0.000 1.022 69 D CA 0.595 54.700 54.000 0.175 0.000 0.868 69 D CB 0.639 41.549 40.800 0.183 0.000 0.953 69 D HN 0.343 nan 8.370 nan 0.000 0.514 70 F N 0.474 120.487 119.950 0.106 0.000 2.672 70 F HA 0.382 4.910 4.527 0.000 0.000 0.311 70 F C -1.761 174.125 175.800 0.143 0.000 1.113 70 F CA -0.867 57.209 58.000 0.127 0.000 0.996 70 F CB 1.604 40.664 39.000 0.101 0.000 1.286 70 F HN -0.368 nan 8.300 nan 0.000 0.441 71 I N 5.694 126.354 120.570 0.151 0.000 2.509 71 I HA 0.498 4.668 4.170 0.000 0.000 0.293 71 I C -0.960 175.383 176.117 0.377 0.000 1.020 71 I CA -0.751 60.695 61.300 0.244 0.000 1.088 71 I CB 2.123 40.194 38.000 0.118 0.000 1.267 71 I HN 0.375 nan 8.210 nan 0.000 0.430 72 I N 7.018 127.796 120.570 0.347 0.000 2.382 72 I HA 0.474 4.644 4.170 0.000 0.000 0.286 72 I C -0.721 175.555 176.117 0.264 0.000 1.002 72 I CA -0.403 61.103 61.300 0.343 0.000 1.135 72 I CB 1.809 40.006 38.000 0.329 0.000 1.288 72 I HN 0.419 nan 8.210 nan 0.000 0.448 73 I N 6.595 127.301 120.570 0.227 0.000 2.533 73 I HA 0.416 4.586 4.170 0.000 0.000 0.290 73 I C -1.212 174.952 176.117 0.079 0.000 1.056 73 I CA -0.463 60.928 61.300 0.151 0.000 1.057 73 I CB 1.823 39.857 38.000 0.057 0.000 1.240 73 I HN 0.494 nan 8.210 nan 0.000 0.423 74 N N 9.362 128.120 118.700 0.096 0.000 2.626 74 N HA 0.411 5.151 4.740 0.000 0.000 0.242 74 N C -2.198 173.340 175.510 0.048 0.000 1.005 74 N CA -2.451 50.591 53.050 -0.013 0.000 0.905 74 N CB 1.556 40.097 38.487 0.091 0.000 1.128 74 N HN 0.353 nan 8.380 nan 0.000 0.512 75 P HA 0.107 nan 4.420 nan 0.000 0.242 75 P C 0.875 178.228 177.300 0.089 0.000 1.197 75 P CA 0.503 63.673 63.100 0.117 0.000 0.765 75 P CB -0.016 31.772 31.700 0.146 0.000 0.936 76 G N 1.261 110.110 108.800 0.082 0.000 2.582 76 G HA2 -0.365 3.595 3.960 0.000 0.000 0.288 76 G HA3 -0.365 3.595 3.960 0.000 0.000 0.288 76 G C 1.219 176.120 174.900 0.002 0.000 1.247 76 G CA 0.597 45.718 45.100 0.036 0.000 0.972 76 G HN 0.349 nan 8.290 nan 0.000 0.557 77 A N -1.470 121.311 122.820 -0.064 0.000 2.076 77 A HA 0.185 4.505 4.320 0.000 0.000 0.220 77 A C 2.133 179.779 177.584 0.103 0.000 1.160 77 A CA 2.534 54.595 52.037 0.040 0.000 0.653 77 A CB -0.461 18.530 19.000 -0.015 0.000 0.801 77 A HN 0.860 nan 8.150 nan 0.000 0.455 78 F N 0.838 120.817 119.950 0.049 0.000 2.546 78 F HA -0.082 4.445 4.527 0.000 0.000 0.298 78 F C 2.746 178.569 175.800 0.039 0.000 1.120 78 F CA 1.035 59.066 58.000 0.052 0.000 1.456 78 F CB -1.415 37.609 39.000 0.039 0.000 1.088 78 F HN 0.429 nan 8.300 nan 0.000 0.572 79 T N -2.143 112.458 114.554 0.078 0.000 2.833 79 T HA -0.216 4.134 4.350 0.000 0.000 0.269 79 T C 1.729 176.447 174.700 0.030 0.000 1.054 79 T CA 1.724 63.822 62.100 -0.003 0.000 1.135 79 T CB -0.490 68.294 68.868 -0.139 0.000 0.869 79 T HN 0.373 nan 8.240 nan 0.000 0.466 80 H N 0.835 120.094 119.070 0.314 0.000 2.544 80 H HA 0.228 4.784 4.556 0.000 0.000 0.269 80 H C 2.360 177.930 175.328 0.403 0.000 0.970 80 H CA 1.504 57.739 56.048 0.313 0.000 1.219 80 H CB -0.050 29.877 29.762 0.275 0.000 1.421 80 H HN 0.720 nan 8.280 nan 0.000 0.555 81 T N -3.491 111.361 114.554 0.497 0.000 2.954 81 T HA 0.111 4.461 4.350 0.000 0.000 0.252 81 T C 0.997 175.816 174.700 0.200 0.000 0.983 81 T CA -0.190 62.150 62.100 0.400 0.000 0.941 81 T CB -0.025 69.021 68.868 0.295 0.000 1.141 81 T HN 0.022 nan 8.240 nan 0.000 0.500 82 S N 1.683 117.486 115.700 0.172 0.000 2.642 82 S HA 0.422 4.892 4.470 0.000 0.000 0.309 82 S C 1.157 175.642 174.600 -0.192 0.000 1.125 82 S CA -0.571 57.571 58.200 -0.098 0.000 1.055 82 S CB 0.091 63.168 63.200 -0.205 0.000 1.157 82 S HN 0.284 nan 8.310 nan 0.000 0.513 83 V N 5.056 124.718 119.914 -0.420 0.000 2.548 83 V HA -0.100 4.021 4.120 0.000 0.000 0.249 83 V C 2.633 178.599 176.094 -0.214 0.000 1.055 83 V CA 1.911 63.955 62.300 -0.427 0.000 1.065 83 V CB -1.074 30.454 31.823 -0.492 0.000 0.681 83 V HN 0.866 nan 8.190 nan 0.000 0.462 84 A N 0.217 122.911 122.820 -0.210 0.000 1.902 84 A HA -0.171 4.149 4.320 0.000 0.000 0.217 84 A C 2.180 179.675 177.584 -0.149 0.000 1.181 84 A CA 1.855 53.792 52.037 -0.167 0.000 0.623 84 A CB -0.480 18.407 19.000 -0.189 0.000 0.818 84 A HN 0.501 nan 8.150 nan 0.000 0.443 85 I N -1.065 119.405 120.570 -0.166 0.000 2.353 85 I HA -0.210 3.960 4.170 0.000 0.000 0.248 85 I C 2.684 178.731 176.117 -0.117 0.000 1.119 85 I CA 1.339 62.553 61.300 -0.144 0.000 1.417 85 I CB -0.321 37.604 38.000 -0.124 0.000 1.078 85 I HN 0.410 nan 8.210 nan 0.000 0.421 86 R N 1.261 121.718 120.500 -0.071 0.000 2.080 86 R HA -0.227 4.113 4.340 0.000 0.000 0.236 86 R C 1.674 177.960 176.300 -0.023 0.000 1.137 86 R CA 2.299 58.389 56.100 -0.018 0.000 0.943 86 R CB -0.281 30.053 30.300 0.057 0.000 0.846 86 R HN 0.265 nan 8.270 nan 0.000 0.431 87 D N 0.180 120.557 120.400 -0.037 0.000 2.219 87 D HA -0.078 4.563 4.640 0.000 0.000 0.205 87 D C 1.647 177.937 176.300 -0.016 0.000 0.970 87 D CA 1.256 55.242 54.000 -0.024 0.000 0.851 87 D CB -0.101 40.677 40.800 -0.036 0.000 0.943 87 D HN 0.430 nan 8.370 nan 0.000 0.488 88 A N 0.466 123.267 122.820 -0.031 0.000 1.872 88 A HA -0.067 4.254 4.320 0.000 0.000 0.214 88 A C 2.314 179.890 177.584 -0.012 0.000 1.187 88 A CA 0.681 52.725 52.037 0.012 0.000 0.614 88 A CB -0.697 18.247 19.000 -0.093 0.000 0.826 88 A HN 0.185 nan 8.150 nan 0.000 0.442 89 L N -0.516 120.657 121.223 -0.083 0.000 2.083 89 L HA -0.172 4.168 4.340 0.000 0.000 0.209 89 L C 2.512 179.390 176.870 0.013 0.000 1.083 89 L CA 0.988 55.766 54.840 -0.103 0.000 0.752 89 L CB -0.476 41.372 42.059 -0.353 0.000 0.899 89 L HN 0.369 nan 8.230 nan 0.000 0.433 90 L N -0.707 120.535 121.223 0.031 0.000 2.093 90 L HA -0.143 4.197 4.340 0.000 0.000 0.208 90 L C 2.851 179.731 176.870 0.016 0.000 1.085 90 L CA 0.943 55.816 54.840 0.055 0.000 0.755 90 L CB -0.687 41.403 42.059 0.052 0.000 0.904 90 L HN 0.229 nan 8.230 nan 0.000 0.435 91 A N 0.147 122.953 122.820 -0.024 0.000 1.933 91 A HA -0.149 4.171 4.320 0.000 0.000 0.218 91 A C 2.148 179.634 177.584 -0.163 0.000 1.175 91 A CA 1.860 53.836 52.037 -0.101 0.000 0.628 91 A CB -0.724 18.195 19.000 -0.136 0.000 0.814 91 A HN 0.344 nan 8.150 nan 0.000 0.444 92 V N -4.134 115.734 119.914 -0.076 0.000 3.541 92 V HA 0.159 4.280 4.120 0.000 0.000 0.267 92 V C 0.807 177.028 176.094 0.213 0.000 1.213 92 V CA 0.702 63.016 62.300 0.024 0.000 1.149 92 V CB -0.936 30.974 31.823 0.146 0.000 0.822 92 V HN 0.562 nan 8.190 nan 0.000 0.462 93 S N 0.630 116.405 115.700 0.124 0.000 3.614 93 S HA -0.171 4.299 4.470 0.000 0.000 0.360 93 S C 0.013 174.688 174.600 0.125 0.000 1.023 93 S CA 1.117 59.395 58.200 0.129 0.000 1.114 93 S CB -1.900 61.384 63.200 0.141 0.000 0.907 93 S HN 0.754 nan 8.310 nan 0.000 0.470 94 I N 2.543 123.183 120.570 0.116 0.000 2.339 94 I HA 0.331 4.501 4.170 0.000 0.000 0.290 94 I C -1.736 174.391 176.117 0.017 0.000 0.994 94 I CA -2.387 58.953 61.300 0.068 0.000 1.191 94 I CB 1.424 39.470 38.000 0.077 0.000 1.343 94 I HN -0.029 nan 8.210 nan 0.000 0.458 95 P HA 0.124 nan 4.420 nan 0.000 0.268 95 P C -1.121 175.773 177.300 -0.675 0.000 1.205 95 P CA 0.265 63.157 63.100 -0.345 0.000 0.771 95 P CB 0.455 31.942 31.700 -0.355 0.000 0.858 96 F N 0.712 120.332 119.950 -0.550 0.000 2.626 96 F HA 0.725 5.252 4.527 0.000 0.000 0.311 96 F C -1.293 174.454 175.800 -0.087 0.000 1.088 96 F CA -1.587 56.172 58.000 -0.402 0.000 0.949 96 F CB 1.104 40.011 39.000 -0.155 0.000 1.322 96 F HN 0.072 nan 8.300 nan 0.000 0.461 97 I N 1.656 122.377 120.570 0.251 0.000 2.433 97 I HA 0.312 4.482 4.170 0.000 0.000 0.292 97 I C -0.728 175.531 176.117 0.238 0.000 1.001 97 I CA -0.700 60.700 61.300 0.167 0.000 1.119 97 I CB 2.013 40.163 38.000 0.250 0.000 1.289 97 I HN 0.778 nan 8.210 nan 0.000 0.438 98 E N 5.936 126.217 120.200 0.135 0.000 2.227 98 E HA 0.516 4.866 4.350 0.000 0.000 0.282 98 E C -1.614 174.923 176.600 -0.104 0.000 1.015 98 E CA -0.495 55.954 56.400 0.083 0.000 0.823 98 E CB 1.553 31.335 29.700 0.137 0.000 1.081 98 E HN 0.339 nan 8.360 nan 0.000 0.396 99 V N 5.201 124.949 119.914 -0.276 0.000 2.656 99 V HA 0.357 4.477 4.120 0.000 0.000 0.307 99 V C -0.761 174.948 176.094 -0.640 0.000 1.051 99 V CA -0.811 61.255 62.300 -0.390 0.000 0.893 99 V CB 1.895 33.435 31.823 -0.472 0.000 0.999 99 V HN 0.709 nan 8.190 nan 0.000 0.426 100 H N 4.557 123.541 119.070 -0.142 0.000 2.667 100 H HA 0.447 5.003 4.556 0.000 0.000 0.353 100 H C 0.418 175.678 175.328 -0.113 0.000 1.072 100 H CA -0.559 55.431 56.048 -0.097 0.000 1.214 100 H CB 2.437 32.169 29.762 -0.051 0.000 1.600 100 H HN 0.453 nan 8.280 nan 0.000 0.527 101 L N 1.390 122.627 121.223 0.024 0.000 2.027 101 L HA -0.105 4.235 4.340 0.000 0.000 0.206 101 L C 1.341 178.230 176.870 0.031 0.000 1.074 101 L CA 1.132 55.977 54.840 0.009 0.000 0.745 101 L CB -0.161 41.929 42.059 0.051 0.000 0.898 101 L HN 0.448 nan 8.230 nan 0.000 0.433 102 S N -0.564 115.165 115.700 0.048 0.000 2.693 102 S HA 0.150 4.620 4.470 0.000 0.000 0.276 102 S C 0.067 174.674 174.600 0.011 0.000 1.192 102 S CA -0.800 57.414 58.200 0.024 0.000 0.994 102 S CB 1.198 64.406 63.200 0.013 0.000 1.012 102 S HN 0.164 nan 8.310 nan 0.000 0.550 103 N N 1.349 120.044 118.700 -0.007 0.000 2.439 103 N HA 0.101 4.841 4.740 0.000 0.000 0.243 103 N C 1.232 176.684 175.510 -0.097 0.000 1.088 103 N CA -0.343 52.695 53.050 -0.020 0.000 0.940 103 N CB 0.732 39.227 38.487 0.013 0.000 1.180 103 N HN 0.666 nan 8.380 nan 0.000 0.505 104 V N 1.980 121.760 119.914 -0.224 0.000 2.568 104 V HA -0.169 3.951 4.120 0.000 0.000 0.253 104 V C 1.590 177.499 176.094 -0.308 0.000 1.072 104 V CA 1.329 63.447 62.300 -0.303 0.000 1.084 104 V CB -0.821 30.747 31.823 -0.424 0.000 0.676 104 V HN 0.612 nan 8.190 nan 0.000 0.469 105 H N 1.045 120.031 119.070 -0.140 0.000 2.524 105 H HA 0.316 4.872 4.556 0.000 0.000 0.282 105 H C 2.230 177.410 175.328 -0.246 0.000 1.016 105 H CA 1.362 57.205 56.048 -0.341 0.000 1.270 105 H CB 0.026 29.610 29.762 -0.295 0.000 1.394 105 H HN 0.621 nan 8.280 nan 0.000 0.568 106 A N 0.982 123.790 122.820 -0.020 0.000 2.275 106 A HA 0.102 4.422 4.320 0.000 0.000 0.212 106 A C 1.461 179.048 177.584 0.006 0.000 1.201 106 A CA -0.150 51.887 52.037 -0.001 0.000 0.843 106 A CB 0.142 19.139 19.000 -0.005 0.000 0.873 106 A HN 0.187 nan 8.150 nan 0.000 0.492 107 R N -0.217 120.285 120.500 0.002 0.000 2.948 107 R HA 0.453 4.794 4.340 0.000 0.000 0.216 107 R C -0.603 175.618 176.300 -0.132 0.000 1.557 107 R CA -0.926 55.127 56.100 -0.078 0.000 0.970 107 R CB -0.048 30.160 30.300 -0.153 0.000 2.255 107 R HN 0.185 nan 8.270 nan 0.000 0.527 108 E N 1.556 121.522 120.200 -0.391 0.000 2.415 108 E HA -0.022 4.328 4.350 0.000 0.000 0.262 108 E C -1.870 174.229 176.600 -0.836 0.000 1.038 108 E CA -0.800 55.247 56.400 -0.588 0.000 0.921 108 E CB 0.197 29.349 29.700 -0.912 0.000 0.950 108 E HN 0.246 nan 8.360 nan 0.000 0.438 109 P HA -0.197 nan 4.420 nan 0.000 0.217 109 P C 0.766 177.642 177.300 -0.708 0.000 1.148 109 P CA 1.125 63.618 63.100 -1.012 0.000 0.828 109 P CB -0.033 31.424 31.700 -0.407 0.000 0.783 110 F N -0.817 118.909 119.950 -0.374 0.000 2.451 110 F HA 0.007 4.534 4.527 0.000 0.000 0.299 110 F C 1.578 177.144 175.800 -0.391 0.000 1.101 110 F CA 0.688 58.522 58.000 -0.277 0.000 1.436 110 F CB -1.257 37.627 39.000 -0.192 0.000 1.074 110 F HN -0.218 nan 8.300 nan 0.000 0.553 111 R N -0.282 119.764 120.500 -0.756 0.000 2.310 111 R HA 0.095 4.435 4.340 0.000 0.000 0.202 111 R C 1.160 177.343 176.300 -0.195 0.000 0.933 111 R CA 0.418 56.008 56.100 -0.850 0.000 1.054 111 R CB -0.624 29.239 30.300 -0.728 0.000 0.985 111 R HN 0.562 nan 8.270 nan 0.000 0.489 112 H N -1.282 117.674 119.070 -0.189 0.000 2.548 112 H HA 0.014 4.570 4.556 0.000 0.000 0.268 112 H C 0.433 175.802 175.328 0.068 0.000 0.975 112 H CA 0.032 56.059 56.048 -0.035 0.000 1.195 112 H CB 0.289 30.065 29.762 0.023 0.000 1.397 112 H HN 0.093 nan 8.280 nan 0.000 0.572 113 H N 0.715 119.856 119.070 0.118 0.000 2.472 113 H HA 0.364 4.920 4.556 0.000 0.000 0.338 113 H C -1.008 174.385 175.328 0.108 0.000 1.133 113 H CA -0.348 55.739 56.048 0.066 0.000 1.216 113 H CB 2.084 31.830 29.762 -0.027 0.000 1.497 113 H HN 0.052 nan 8.280 nan 0.000 0.500 114 S N 3.941 119.395 115.700 -0.410 0.000 2.538 114 S HA 0.264 4.734 4.470 0.000 0.000 0.288 114 S C -0.590 173.841 174.600 -0.282 0.000 1.108 114 S CA -0.579 57.535 58.200 -0.143 0.000 0.971 114 S CB 0.660 63.856 63.200 -0.007 0.000 1.041 114 S HN 0.569 nan 8.310 nan 0.000 0.483 115 Y N 3.679 124.057 120.300 0.131 0.000 2.490 115 Y HA 0.385 4.935 4.550 0.000 0.000 0.281 115 Y C 1.225 177.195 175.900 0.116 0.000 1.174 115 Y CA 0.303 58.493 58.100 0.151 0.000 1.295 115 Y CB 0.135 38.705 38.460 0.183 0.000 1.062 115 Y HN 0.562 nan 8.280 nan 0.000 0.522 116 L N -2.956 118.412 121.223 0.242 0.000 2.653 116 L HA 0.025 4.365 4.340 0.000 0.000 0.230 116 L C 2.133 179.160 176.870 0.261 0.000 1.055 116 L CA 0.283 55.303 54.840 0.299 0.000 0.880 116 L CB -0.280 41.966 42.059 0.313 0.000 1.195 116 L HN -0.114 nan 8.230 nan 0.000 0.492 117 S N 1.076 116.864 115.700 0.146 0.000 2.372 117 S HA -0.226 4.244 4.470 0.000 0.000 0.227 117 S C 1.536 176.148 174.600 0.021 0.000 1.044 117 S CA 2.066 60.310 58.200 0.073 0.000 1.050 117 S CB -0.443 62.782 63.200 0.041 0.000 0.901 117 S HN 0.612 nan 8.310 nan 0.000 0.447 118 D N 1.330 121.744 120.400 0.023 0.000 2.310 118 D HA -0.082 4.559 4.640 0.000 0.000 0.212 118 D C 1.563 177.870 176.300 0.011 0.000 0.965 118 D CA 1.275 55.281 54.000 0.010 0.000 0.879 118 D CB -0.307 40.504 40.800 0.018 0.000 0.921 118 D HN 0.539 nan 8.370 nan 0.000 0.510 119 V N -3.382 116.559 119.914 0.044 0.000 3.528 119 V HA 0.579 4.699 4.120 0.000 0.000 0.294 119 V C 1.028 176.997 176.094 -0.207 0.000 1.404 119 V CA -0.333 61.981 62.300 0.023 0.000 1.065 119 V CB -0.319 31.598 31.823 0.156 0.000 0.904 119 V HN 0.272 nan 8.190 nan 0.000 0.435 120 A N 1.040 123.638 122.820 -0.370 0.000 2.332 120 A HA 0.562 4.882 4.320 0.000 0.000 0.258 120 A C 1.301 178.575 177.584 -0.516 0.000 1.087 120 A CA 0.242 51.710 52.037 -0.948 0.000 0.802 120 A CB 0.921 19.570 19.000 -0.585 0.000 1.042 120 A HN 0.286 nan 8.150 nan 0.000 0.489 121 K N 0.564 120.656 120.400 -0.512 0.000 2.097 121 K HA 0.112 4.432 4.320 0.000 0.000 0.205 121 K C 0.702 177.180 176.600 -0.204 0.000 1.050 121 K CA 1.807 57.962 56.287 -0.219 0.000 0.938 121 K CB -0.212 32.267 32.500 -0.035 0.000 0.718 121 K HN 1.051 nan 8.250 nan 0.000 0.442 122 G N -1.798 106.859 108.800 -0.237 0.000 2.608 122 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 122 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 122 G C -1.871 172.946 174.900 -0.139 0.000 1.425 122 G CA -0.570 44.403 45.100 -0.211 0.000 0.787 122 G HN -0.052 nan 8.290 nan 0.000 0.484 123 V N 0.324 120.184 119.914 -0.090 0.000 2.760 123 V HA 0.610 4.730 4.120 0.000 0.000 0.309 123 V C -0.625 175.464 176.094 -0.009 0.000 1.077 123 V CA -0.582 61.706 62.300 -0.020 0.000 0.910 123 V CB 1.888 33.738 31.823 0.044 0.000 1.008 123 V HN 0.685 nan 8.190 nan 0.000 0.424 124 I N 3.226 123.798 120.570 0.003 0.000 2.439 124 I HA 0.569 4.739 4.170 0.000 0.000 0.285 124 I C -0.935 175.207 176.117 0.043 0.000 1.021 124 I CA -0.149 61.163 61.300 0.019 0.000 1.091 124 I CB 1.731 39.743 38.000 0.020 0.000 1.242 124 I HN 0.546 nan 8.210 nan 0.000 0.439 125 C N 3.923 123.271 119.300 0.080 0.000 2.482 125 C HA 0.744 5.204 4.460 0.000 0.000 0.317 125 C C 1.071 176.105 174.990 0.072 0.000 1.197 125 C CA -0.154 58.926 59.018 0.103 0.000 1.432 125 C CB 0.784 28.608 27.740 0.139 0.000 2.062 125 C HN 1.115 nan 8.230 nan 0.000 0.471 126 G N 1.958 110.790 108.800 0.054 0.000 2.176 126 G HA2 -0.203 3.758 3.960 0.000 0.000 0.253 126 G HA3 -0.203 3.758 3.960 0.000 0.000 0.253 126 G C 0.229 175.152 174.900 0.038 0.000 0.979 126 G CA 0.275 45.399 45.100 0.040 0.000 0.641 126 G HN 0.729 nan 8.290 nan 0.000 0.530 127 L N 0.934 122.181 121.223 0.041 0.000 2.791 127 L HA 0.471 4.811 4.340 0.000 0.000 0.239 127 L C 1.826 178.703 176.870 0.012 0.000 1.203 127 L CA 0.144 55.017 54.840 0.055 0.000 1.002 127 L CB -0.538 41.603 42.059 0.137 0.000 1.295 127 L HN 0.882 nan 8.230 nan 0.000 0.504 128 G N 0.973 109.772 108.800 -0.001 0.000 2.575 128 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 128 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 128 G C 0.904 175.795 174.900 -0.014 0.000 1.264 128 G CA 0.172 45.272 45.100 -0.001 0.000 0.935 128 G HN 0.303 nan 8.290 nan 0.000 0.568 129 A N -0.674 122.170 122.820 0.040 0.000 2.019 129 A HA -0.004 4.316 4.320 0.000 0.000 0.219 129 A C 2.242 179.852 177.584 0.045 0.000 1.164 129 A CA 2.396 54.519 52.037 0.144 0.000 0.644 129 A CB -0.434 18.615 19.000 0.080 0.000 0.805 129 A HN 0.727 nan 8.150 nan 0.000 0.449 130 K N -0.608 119.722 120.400 -0.117 0.000 2.280 130 K HA -0.105 4.215 4.320 0.000 0.000 0.202 130 K C 2.003 178.245 176.600 -0.597 0.000 1.047 130 K CA 0.812 56.881 56.287 -0.363 0.000 0.942 130 K CB -0.390 31.896 32.500 -0.357 0.000 0.739 130 K HN 0.495 nan 8.250 nan 0.000 0.457 131 G N 0.521 109.142 108.800 -0.299 0.000 2.442 131 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 131 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 131 G C 1.095 175.878 174.900 -0.195 0.000 1.141 131 G CA 0.805 45.778 45.100 -0.211 0.000 0.763 131 G HN 0.252 nan 8.290 nan 0.000 0.554 132 Y N 1.309 121.554 120.300 -0.091 0.000 2.242 132 Y HA -0.032 4.519 4.550 0.000 0.000 0.291 132 Y C 2.634 178.511 175.900 -0.039 0.000 1.137 132 Y CA 1.144 59.226 58.100 -0.030 0.000 1.181 132 Y CB -0.106 38.349 38.460 -0.009 0.000 0.989 132 Y HN 0.138 nan 8.280 nan 0.000 0.527 133 D N -0.834 119.579 120.400 0.022 0.000 2.097 133 D HA -0.210 4.430 4.640 0.000 0.000 0.195 133 D C 2.049 178.376 176.300 0.045 0.000 0.989 133 D CA 1.617 55.609 54.000 -0.013 0.000 0.827 133 D CB -0.766 39.968 40.800 -0.111 0.000 0.966 133 D HN 0.447 nan 8.370 nan 0.000 0.456 134 Y N 1.230 121.578 120.300 0.080 0.000 2.181 134 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 134 Y C 2.632 178.576 175.900 0.073 0.000 1.146 134 Y CA 0.481 58.617 58.100 0.060 0.000 1.164 134 Y CB -0.189 38.290 38.460 0.032 0.000 0.982 134 Y HN -0.070 nan 8.280 nan 0.000 0.515 135 A N 0.215 123.159 122.820 0.206 0.000 1.933 135 A HA -0.197 4.123 4.320 0.000 0.000 0.218 135 A C 2.118 179.778 177.584 0.126 0.000 1.175 135 A CA 1.583 53.722 52.037 0.171 0.000 0.628 135 A CB -0.886 18.210 19.000 0.159 0.000 0.814 135 A HN 0.445 nan 8.150 nan 0.000 0.444 136 L N 0.492 121.771 121.223 0.094 0.000 2.056 136 L HA -0.151 4.189 4.340 0.000 0.000 0.207 136 L C 2.051 178.881 176.870 -0.067 0.000 1.078 136 L CA 2.671 57.512 54.840 0.002 0.000 0.749 136 L CB -0.681 41.381 42.059 0.006 0.000 0.901 136 L HN 0.564 nan 8.230 nan 0.000 0.433 137 D N -1.178 119.231 120.400 0.014 0.000 2.123 137 D HA -0.298 4.342 4.640 0.000 0.000 0.196 137 D C 2.121 178.382 176.300 -0.065 0.000 0.992 137 D CA 1.471 55.465 54.000 -0.010 0.000 0.833 137 D CB -0.146 40.706 40.800 0.088 0.000 0.954 137 D HN 0.412 nan 8.370 nan 0.000 0.455 138 F N 1.424 121.299 119.950 -0.124 0.000 2.146 138 F HA -0.045 4.483 4.527 0.000 0.000 0.298 138 F C 2.397 177.963 175.800 -0.391 0.000 1.096 138 F CA 1.570 59.463 58.000 -0.177 0.000 1.275 138 F CB -0.394 38.545 39.000 -0.101 0.000 1.008 138 F HN 0.007 nan 8.300 nan 0.000 0.480 139 A N 0.694 123.241 122.820 -0.454 0.000 1.883 139 A HA -0.205 4.115 4.320 0.000 0.000 0.217 139 A C 2.287 179.429 177.584 -0.737 0.000 1.186 139 A CA 2.129 53.515 52.037 -1.084 0.000 0.624 139 A CB -1.257 17.230 19.000 -0.856 0.000 0.822 139 A HN 0.485 nan 8.150 nan 0.000 0.444 140 I N 0.621 120.850 120.570 -0.568 0.000 2.286 140 I HA -0.255 3.915 4.170 0.000 0.000 0.248 140 I C 2.911 178.779 176.117 -0.415 0.000 1.115 140 I CA 1.561 62.487 61.300 -0.623 0.000 1.392 140 I CB -0.290 37.335 38.000 -0.625 0.000 1.065 140 I HN 0.554 nan 8.210 nan 0.000 0.418 141 S N 0.372 115.828 115.700 -0.406 0.000 2.382 141 S HA -0.181 4.289 4.470 0.000 0.000 0.228 141 S C 1.876 176.257 174.600 -0.365 0.000 1.027 141 S CA 0.941 58.926 58.200 -0.358 0.000 0.991 141 S CB -0.324 62.617 63.200 -0.432 0.000 0.823 141 S HN 0.373 nan 8.310 nan 0.000 0.469 142 E N 1.619 121.524 120.200 -0.491 0.000 2.106 142 E HA 0.036 4.386 4.350 0.000 0.000 0.192 142 E C 2.164 178.695 176.600 -0.115 0.000 0.984 142 E CA 0.923 57.143 56.400 -0.300 0.000 0.806 142 E CB -0.460 29.105 29.700 -0.226 0.000 0.750 142 E HN 0.584 nan 8.360 nan 0.000 0.458 143 L N 0.616 121.765 121.223 -0.122 0.000 2.156 143 L HA -0.153 4.187 4.340 0.000 0.000 0.208 143 L C 2.466 179.367 176.870 0.052 0.000 1.095 143 L CA 0.854 55.706 54.840 0.020 0.000 0.770 143 L CB -0.358 41.745 42.059 0.074 0.000 0.914 143 L HN 0.096 nan 8.230 nan 0.000 0.439 144 Q N -0.129 119.675 119.800 0.008 0.000 2.224 144 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 144 Q C 2.060 178.062 176.000 0.004 0.000 0.970 144 Q CA 0.901 56.724 55.803 0.033 0.000 0.865 144 Q CB 0.076 28.816 28.738 0.002 0.000 0.922 144 Q HN 0.372 nan 8.270 nan 0.000 0.445 145 K N 0.553 120.939 120.400 -0.022 0.000 2.062 145 K HA 0.010 4.330 4.320 0.000 0.000 0.205 145 K C 1.410 178.015 176.600 0.008 0.000 1.051 145 K CA 0.604 56.881 56.287 -0.016 0.000 0.941 145 K CB -0.206 32.274 32.500 -0.033 0.000 0.719 145 K HN 0.210 nan 8.250 nan 0.000 0.440 146 I N 0.000 120.584 120.570 0.024 0.000 2.984 146 I HA 0.000 4.170 4.170 0.000 0.000 0.288 146 I CA 0.000 61.322 61.300 0.037 0.000 1.566 146 I CB 0.000 38.035 38.000 0.059 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494