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 1vls_1_A DATA FIRST_RESID 35 DATA SEQUENCE MNQQGFVISN ELRQQQSELT STWDLMLQTR INLSRSAARM MMDASNQQSS DATA SEQUENCE AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD EKYQRYQAAL DATA SEQUENCE AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN LYRQTF 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.300 176.300 -0.001 0.000 1.140 35 M CA 0.000 55.302 55.300 0.004 0.000 0.988 35 M CB 0.000 32.607 32.600 0.012 0.000 1.302 36 N N 0.334 119.035 118.700 0.003 0.000 2.018 36 N HA -0.178 4.562 4.740 -0.000 0.000 0.196 36 N C 0.899 176.405 175.510 -0.007 0.000 1.043 36 N CA 1.848 54.895 53.050 -0.004 0.000 0.856 36 N CB -0.180 38.313 38.487 0.009 0.000 1.042 36 N HN 0.656 nan 8.380 nan 0.000 0.423 37 Q N 0.724 120.547 119.800 0.039 0.000 2.437 37 Q HA 0.022 4.362 4.340 -0.000 0.000 0.210 37 Q C 1.658 177.719 176.000 0.102 0.000 0.972 37 Q CA 0.613 56.480 55.803 0.106 0.000 0.903 37 Q CB -0.121 28.698 28.738 0.135 0.000 0.967 37 Q HN 0.495 nan 8.270 nan 0.000 0.486 38 Q N -0.675 119.146 119.800 0.035 0.000 2.500 38 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 38 Q C 1.875 177.861 176.000 -0.022 0.000 0.974 38 Q CA 0.674 56.493 55.803 0.027 0.000 0.918 38 Q CB -0.079 28.665 28.738 0.010 0.000 0.980 38 Q HN 0.569 nan 8.270 nan 0.000 0.505 39 G N 0.428 109.152 108.800 -0.127 0.000 2.469 39 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 39 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 39 G C 0.917 175.666 174.900 -0.250 0.000 1.150 39 G CA 0.661 45.614 45.100 -0.245 0.000 0.763 39 G HN 0.277 nan 8.290 nan 0.000 0.561 40 F N 0.876 120.822 119.950 -0.007 0.000 2.146 40 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 40 F C 2.935 178.724 175.800 -0.018 0.000 1.096 40 F CA 1.228 59.218 58.000 -0.017 0.000 1.275 40 F CB -0.894 38.098 39.000 -0.013 0.000 1.008 40 F HN 0.109 nan 8.300 nan 0.000 0.480 41 V N -1.044 118.965 119.914 0.160 0.000 2.515 41 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 41 V C 1.924 178.042 176.094 0.040 0.000 1.058 41 V CA 1.684 64.034 62.300 0.084 0.000 1.064 41 V CB -0.871 30.989 31.823 0.063 0.000 0.675 41 V HN 0.465 nan 8.190 nan 0.000 0.461 42 I N -0.244 120.337 120.570 0.018 0.000 3.419 42 I HA -0.023 4.147 4.170 -0.000 0.000 0.286 42 I C 2.167 178.277 176.117 -0.011 0.000 1.268 42 I CA 0.747 62.044 61.300 -0.004 0.000 1.414 42 I CB 0.243 38.233 38.000 -0.017 0.000 1.074 42 I HN 0.337 nan 8.210 nan 0.000 0.457 43 S N 0.858 116.553 115.700 -0.010 0.000 2.387 43 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 43 S C 1.584 176.184 174.600 -0.001 0.000 1.041 43 S CA 0.637 58.820 58.200 -0.029 0.000 0.959 43 S CB -0.131 63.034 63.200 -0.059 0.000 0.843 43 S HN 0.461 nan 8.310 nan 0.000 0.488 44 N N 1.627 120.348 118.700 0.035 0.000 2.289 44 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 44 N C 1.601 177.126 175.510 0.025 0.000 1.016 44 N CA 0.755 53.825 53.050 0.034 0.000 0.872 44 N CB -0.246 38.270 38.487 0.049 0.000 0.973 44 N HN 0.577 nan 8.380 nan 0.000 0.433 45 E N 0.408 120.621 120.200 0.022 0.000 2.028 45 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 45 E C 1.357 177.976 176.600 0.033 0.000 0.988 45 E CA 0.553 56.963 56.400 0.018 0.000 0.799 45 E CB 0.099 29.802 29.700 0.005 0.000 0.755 45 E HN 0.100 nan 8.360 nan 0.000 0.447 46 L N 1.359 122.597 121.223 0.025 0.000 2.551 46 L HA -0.069 4.271 4.340 -0.000 0.000 0.228 46 L C 2.468 179.367 176.870 0.047 0.000 1.153 46 L CA 0.961 55.824 54.840 0.039 0.000 0.851 46 L CB -0.933 41.127 42.059 0.001 0.000 0.959 46 L HN 0.273 nan 8.230 nan 0.000 0.451 47 R N -0.102 120.417 120.500 0.031 0.000 2.066 47 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 47 R C 1.814 178.141 176.300 0.046 0.000 1.122 47 R CA 0.765 56.880 56.100 0.025 0.000 0.974 47 R CB 0.074 30.379 30.300 0.008 0.000 0.871 47 R HN 0.270 nan 8.270 nan 0.000 0.435 48 Q N 0.802 120.632 119.800 0.051 0.000 2.245 48 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 48 Q C 2.019 178.085 176.000 0.110 0.000 0.955 48 Q CA 1.130 56.967 55.803 0.057 0.000 0.870 48 Q CB 0.127 28.889 28.738 0.041 0.000 0.945 48 Q HN 0.500 nan 8.270 nan 0.000 0.461 49 Q N -0.330 119.571 119.800 0.168 0.000 2.084 49 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 49 Q C 2.053 178.228 176.000 0.292 0.000 0.978 49 Q CA 0.981 57.001 55.803 0.362 0.000 0.844 49 Q CB 0.155 29.152 28.738 0.432 0.000 0.898 49 Q HN 0.289 nan 8.270 nan 0.000 0.426 50 Q N -0.295 119.621 119.800 0.193 0.000 2.123 50 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 50 Q C 2.145 178.162 176.000 0.029 0.000 0.966 50 Q CA 0.984 56.857 55.803 0.116 0.000 0.845 50 Q CB -0.291 28.508 28.738 0.101 0.000 0.907 50 Q HN 0.221 nan 8.270 nan 0.000 0.439 51 S N 1.032 116.750 115.700 0.029 0.000 2.404 51 S HA -0.176 4.294 4.470 -0.000 0.000 0.216 51 S C 1.709 176.281 174.600 -0.047 0.000 1.039 51 S CA 1.197 59.393 58.200 -0.007 0.000 1.062 51 S CB -0.098 63.099 63.200 -0.005 0.000 1.046 51 S HN 0.314 nan 8.310 nan 0.000 0.415 52 E N 0.434 120.609 120.200 -0.041 0.000 2.273 52 E HA -0.184 4.165 4.350 -0.000 0.000 0.198 52 E C 2.021 178.579 176.600 -0.071 0.000 1.002 52 E CA 1.009 57.360 56.400 -0.081 0.000 0.828 52 E CB -0.326 29.379 29.700 0.008 0.000 0.747 52 E HN 0.456 nan 8.360 nan 0.000 0.491 53 L N 0.625 121.772 121.223 -0.125 0.000 2.072 53 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 53 L C 2.224 179.041 176.870 -0.088 0.000 1.079 53 L CA 1.629 56.312 54.840 -0.263 0.000 0.752 53 L CB -0.350 41.375 42.059 -0.557 0.000 0.906 53 L HN -0.048 nan 8.230 nan 0.000 0.436 54 T N -1.276 113.250 114.554 -0.047 0.000 2.995 54 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 54 T C 1.959 176.708 174.700 0.082 0.000 1.091 54 T CA 1.223 63.348 62.100 0.041 0.000 1.128 54 T CB -0.127 68.758 68.868 0.029 0.000 0.891 54 T HN 0.347 nan 8.240 nan 0.000 0.492 55 S N 1.286 116.975 115.700 -0.018 0.000 2.368 55 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 55 S C 2.413 177.089 174.600 0.127 0.000 1.029 55 S CA 1.229 59.375 58.200 -0.091 0.000 0.988 55 S CB -0.581 62.269 63.200 -0.583 0.000 0.838 55 S HN 0.517 nan 8.310 nan 0.000 0.462 56 T N 1.543 116.219 114.554 0.203 0.000 2.684 56 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 56 T C 1.351 176.248 174.700 0.328 0.000 1.036 56 T CA 1.246 63.542 62.100 0.328 0.000 1.148 56 T CB -0.379 68.674 68.868 0.308 0.000 0.863 56 T HN 0.602 nan 8.240 nan 0.000 0.436 57 W N 2.170 123.532 121.300 0.104 0.000 2.354 57 W HA -0.170 4.490 4.660 -0.000 0.000 0.315 57 W C 2.065 178.640 176.519 0.093 0.000 1.206 57 W CA 1.323 58.728 57.345 0.100 0.000 1.290 57 W CB -0.392 29.099 29.460 0.051 0.000 1.152 57 W HN 0.252 nan 8.180 nan 0.000 0.489 58 D N 0.619 121.110 120.400 0.150 0.000 2.158 58 D HA -0.218 4.421 4.640 -0.000 0.000 0.197 58 D C 2.163 178.451 176.300 -0.020 0.000 0.995 58 D CA 1.372 55.386 54.000 0.022 0.000 0.846 58 D CB -0.070 40.780 40.800 0.082 0.000 0.941 58 D HN 0.086 nan 8.370 nan 0.000 0.456 59 L N 0.115 121.369 121.223 0.051 0.000 2.068 59 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 59 L C 2.563 179.413 176.870 -0.033 0.000 1.076 59 L CA 0.912 55.777 54.840 0.042 0.000 0.753 59 L CB -0.955 41.181 42.059 0.128 0.000 0.910 59 L HN 0.130 nan 8.230 nan 0.000 0.439 60 M N -1.296 118.275 119.600 -0.048 0.000 2.229 60 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 60 M C 2.058 178.252 176.300 -0.175 0.000 1.063 60 M CA 1.115 56.340 55.300 -0.125 0.000 1.114 60 M CB -0.293 32.254 32.600 -0.088 0.000 1.387 60 M HN 0.112 nan 8.290 nan 0.000 0.420 61 L N 0.217 121.273 121.223 -0.279 0.000 2.141 61 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 61 L C 2.503 179.277 176.870 -0.161 0.000 1.094 61 L CA 1.741 56.391 54.840 -0.318 0.000 0.763 61 L CB -0.632 41.127 42.059 -0.499 0.000 0.908 61 L HN 0.293 nan 8.230 nan 0.000 0.437 62 Q N -1.413 118.319 119.800 -0.114 0.000 2.331 62 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 62 Q C 1.905 177.871 176.000 -0.057 0.000 0.944 62 Q CA 1.289 57.053 55.803 -0.064 0.000 0.892 62 Q CB 0.280 28.997 28.738 -0.036 0.000 0.983 62 Q HN 0.467 nan 8.270 nan 0.000 0.482 63 T N 0.208 114.717 114.554 -0.075 0.000 2.812 63 T HA -0.066 4.284 4.350 -0.000 0.000 0.264 63 T C 1.789 176.449 174.700 -0.067 0.000 1.042 63 T CA 0.811 62.865 62.100 -0.077 0.000 1.140 63 T CB -0.033 68.767 68.868 -0.113 0.000 0.870 63 T HN 0.234 nan 8.240 nan 0.000 0.445 64 R N 0.344 120.801 120.500 -0.073 0.000 2.115 64 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 64 R C 2.257 178.556 176.300 -0.003 0.000 1.111 64 R CA 0.819 56.900 56.100 -0.033 0.000 0.976 64 R CB -0.239 30.055 30.300 -0.010 0.000 0.870 64 R HN 0.245 nan 8.270 nan 0.000 0.445 65 I N 1.442 122.001 120.570 -0.018 0.000 2.353 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 65 I C 1.178 177.295 176.117 0.001 0.000 1.119 65 I CA 1.453 62.752 61.300 -0.003 0.000 1.417 65 I CB -0.862 37.130 38.000 -0.013 0.000 1.078 65 I HN 0.280 nan 8.210 nan 0.000 0.421 66 N N 0.439 119.131 118.700 -0.013 0.000 2.120 66 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 66 N C 1.903 177.404 175.510 -0.016 0.000 1.024 66 N CA 1.015 54.056 53.050 -0.016 0.000 0.852 66 N CB -0.076 38.396 38.487 -0.026 0.000 1.003 66 N HN 0.275 nan 8.380 nan 0.000 0.424 67 L N 0.546 121.766 121.223 -0.004 0.000 2.131 67 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 67 L C 2.192 179.062 176.870 0.000 0.000 1.092 67 L CA 0.878 55.723 54.840 0.008 0.000 0.759 67 L CB -0.285 41.829 42.059 0.091 0.000 0.903 67 L HN 0.149 nan 8.230 nan 0.000 0.435 68 S N -0.706 115.029 115.700 0.058 0.000 2.406 68 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 68 S C 1.985 176.600 174.600 0.024 0.000 1.020 68 S CA 0.645 58.893 58.200 0.079 0.000 0.965 68 S CB -0.109 63.154 63.200 0.105 0.000 0.798 68 S HN 0.376 nan 8.310 nan 0.000 0.488 69 R N 0.823 121.326 120.500 0.005 0.000 2.115 69 R HA 0.109 4.449 4.340 -0.000 0.000 0.226 69 R C 2.490 178.774 176.300 -0.027 0.000 1.100 69 R CA 0.939 57.037 56.100 -0.003 0.000 0.980 69 R CB -0.463 29.835 30.300 -0.004 0.000 0.875 69 R HN 0.328 nan 8.270 nan 0.000 0.445 70 S N 0.662 116.327 115.700 -0.058 0.000 2.348 70 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 70 S C 2.059 176.580 174.600 -0.131 0.000 1.033 70 S CA 0.919 59.067 58.200 -0.087 0.000 0.974 70 S CB -0.011 63.129 63.200 -0.100 0.000 0.868 70 S HN 0.392 nan 8.310 nan 0.000 0.459 71 A N 1.425 124.103 122.820 -0.236 0.000 1.933 71 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 71 A C 2.375 179.927 177.584 -0.054 0.000 1.175 71 A CA 1.896 53.733 52.037 -0.333 0.000 0.628 71 A CB -1.250 17.239 19.000 -0.852 0.000 0.814 71 A HN 0.689 nan 8.150 nan 0.000 0.444 72 A N -0.046 122.783 122.820 0.015 0.000 1.902 72 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 72 A C 2.160 179.765 177.584 0.035 0.000 1.181 72 A CA 1.473 53.555 52.037 0.075 0.000 0.623 72 A CB -0.389 18.652 19.000 0.068 0.000 0.818 72 A HN 0.548 nan 8.150 nan 0.000 0.443 73 R N -1.193 119.309 120.500 0.004 0.000 2.313 73 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 73 R C 0.461 176.754 176.300 -0.011 0.000 0.958 73 R CA 0.217 56.315 56.100 -0.003 0.000 1.047 73 R CB -0.155 30.139 30.300 -0.010 0.000 0.955 73 R HN 0.449 nan 8.270 nan 0.000 0.481 74 M N 0.685 120.274 119.600 -0.019 0.000 3.092 74 M HA 0.191 4.671 4.480 -0.000 0.000 0.228 74 M C 0.044 176.344 176.300 0.000 0.000 1.301 74 M CA 0.551 55.838 55.300 -0.023 0.000 1.216 74 M CB 0.176 32.742 32.600 -0.056 0.000 1.356 74 M HN 0.135 nan 8.290 nan 0.000 0.463 75 M N -1.747 117.856 119.600 0.005 0.000 2.133 75 M HA 0.253 4.733 4.480 -0.000 0.000 0.539 75 M C 1.083 177.384 176.300 0.002 0.000 2.182 75 M CA -0.483 54.821 55.300 0.007 0.000 0.670 75 M CB 0.439 33.048 32.600 0.015 0.000 4.076 75 M HN 0.180 nan 8.290 nan 0.000 0.650 76 M N 1.539 121.140 119.600 0.001 0.000 2.089 76 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 76 M C 0.214 176.513 176.300 -0.001 0.000 1.071 76 M CA 2.213 57.512 55.300 -0.001 0.000 1.096 76 M CB -0.286 32.312 32.600 -0.002 0.000 1.330 76 M HN 0.497 nan 8.290 nan 0.000 0.403 77 D N -0.150 120.251 120.400 0.001 0.000 2.889 77 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 77 D C 1.027 177.326 176.300 -0.002 0.000 1.270 77 D CA 0.447 54.447 54.000 -0.000 0.000 0.838 77 D CB 0.048 40.849 40.800 0.002 0.000 1.040 77 D HN 0.374 nan 8.370 nan 0.000 0.480 78 A N 1.240 124.058 122.820 -0.004 0.000 1.824 78 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 78 A C 1.901 179.481 177.584 -0.007 0.000 1.209 78 A CA 2.098 54.130 52.037 -0.007 0.000 0.614 78 A CB -0.460 18.536 19.000 -0.008 0.000 0.852 78 A HN 0.365 nan 8.150 nan 0.000 0.447 79 S N -0.825 114.871 115.700 -0.006 0.000 3.686 79 S HA -0.305 4.165 4.470 -0.000 0.000 0.247 79 S C 0.419 175.016 174.600 -0.006 0.000 1.674 79 S CA 1.462 59.659 58.200 -0.005 0.000 3.746 79 S CB -2.168 61.029 63.200 -0.004 0.000 0.692 79 S HN 1.357 nan 8.310 nan 0.000 0.466 80 N N 3.629 122.325 118.700 -0.007 0.000 2.365 80 N HA 0.216 4.956 4.740 -0.000 0.000 0.265 80 N C 0.485 175.990 175.510 -0.008 0.000 1.288 80 N CA 0.571 53.617 53.050 -0.008 0.000 0.869 80 N CB 0.303 38.785 38.487 -0.009 0.000 1.071 80 N HN 0.605 nan 8.380 nan 0.000 0.480 81 Q N 1.584 121.380 119.800 -0.007 0.000 2.392 81 Q HA -0.053 4.287 4.340 -0.000 0.000 0.219 81 Q C -0.134 175.861 176.000 -0.008 0.000 0.895 81 Q CA 0.389 56.188 55.803 -0.007 0.000 0.929 81 Q CB 0.205 28.939 28.738 -0.006 0.000 1.077 81 Q HN 0.802 nan 8.270 nan 0.000 0.532 82 Q N 1.220 121.016 119.800 -0.007 0.000 2.325 82 Q HA 0.159 4.499 4.340 -0.000 0.000 0.256 82 Q C -0.674 175.320 176.000 -0.009 0.000 1.142 82 Q CA 0.672 56.470 55.803 -0.008 0.000 0.902 82 Q CB -0.145 28.589 28.738 -0.007 0.000 1.350 82 Q HN 0.355 nan 8.270 nan 0.000 0.449 83 S N 1.419 117.113 115.700 -0.010 0.000 3.533 83 S HA -0.157 4.313 4.470 -0.000 0.000 0.287 83 S C -0.067 174.525 174.600 -0.013 0.000 1.241 83 S CA 0.584 58.777 58.200 -0.011 0.000 0.858 83 S CB -2.116 61.076 63.200 -0.012 0.000 1.033 83 S HN 0.723 nan 8.310 nan 0.000 0.619 84 S N 1.017 116.710 115.700 -0.012 0.000 3.116 84 S HA 0.152 4.622 4.470 -0.000 0.000 0.373 84 S C 1.538 176.128 174.600 -0.017 0.000 1.193 84 S CA 1.318 59.510 58.200 -0.014 0.000 0.972 84 S CB -0.037 63.157 63.200 -0.011 0.000 0.671 84 S HN 2.102 nan 8.310 nan 0.000 0.488 85 A N 3.134 125.941 122.820 -0.022 0.000 1.255 85 A HA -0.316 4.004 4.320 -0.000 0.000 0.250 85 A C 1.316 178.881 177.584 -0.032 0.000 0.983 85 A CA 1.656 53.676 52.037 -0.029 0.000 1.095 85 A CB -1.798 17.187 19.000 -0.025 0.000 1.471 85 A HN 1.007 nan 8.150 nan 0.000 0.723 86 K N 0.987 121.372 120.400 -0.026 0.000 2.589 86 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 86 K C 1.114 177.700 176.600 -0.023 0.000 1.029 86 K CA 1.044 57.315 56.287 -0.027 0.000 1.177 86 K CB -0.473 32.013 32.500 -0.023 0.000 0.902 86 K HN 0.603 nan 8.250 nan 0.000 0.501 87 T N 1.287 115.827 114.554 -0.022 0.000 2.474 87 T HA -0.195 4.155 4.350 -0.000 0.000 0.254 87 T C 1.143 175.832 174.700 -0.018 0.000 1.191 87 T CA 1.759 63.848 62.100 -0.019 0.000 1.231 87 T CB -0.138 68.719 68.868 -0.017 0.000 0.865 87 T HN 0.437 nan 8.240 nan 0.000 0.398 88 D N -0.479 119.909 120.400 -0.020 0.000 3.154 88 D HA 0.131 4.771 4.640 -0.000 0.000 0.278 88 D C 2.158 178.446 176.300 -0.021 0.000 1.460 88 D CA -0.033 53.956 54.000 -0.018 0.000 1.114 88 D CB -0.027 40.764 40.800 -0.014 0.000 1.151 88 D HN -0.001 nan 8.370 nan 0.000 0.376 89 L N 1.741 122.950 121.223 -0.024 0.000 2.191 89 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 89 L C 2.541 179.391 176.870 -0.033 0.000 1.103 89 L CA 0.784 55.608 54.840 -0.026 0.000 0.769 89 L CB -1.055 40.988 42.059 -0.026 0.000 0.908 89 L HN 0.223 nan 8.230 nan 0.000 0.438 90 L N -0.816 120.384 121.223 -0.038 0.000 2.056 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 90 L C 2.786 179.633 176.870 -0.038 0.000 1.078 90 L CA 1.084 55.898 54.840 -0.043 0.000 0.749 90 L CB -0.025 42.006 42.059 -0.046 0.000 0.901 90 L HN 0.322 nan 8.230 nan 0.000 0.433 91 Q N -0.047 119.734 119.800 -0.032 0.000 2.050 91 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 91 Q C 1.932 177.915 176.000 -0.029 0.000 0.980 91 Q CA 1.420 57.205 55.803 -0.029 0.000 0.840 91 Q CB -0.502 28.222 28.738 -0.023 0.000 0.898 91 Q HN 0.561 nan 8.270 nan 0.000 0.424 92 N N 0.778 119.462 118.700 -0.026 0.000 2.223 92 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 92 N C 1.436 176.928 175.510 -0.031 0.000 1.016 92 N CA 1.272 54.307 53.050 -0.024 0.000 0.863 92 N CB -0.257 38.218 38.487 -0.020 0.000 0.983 92 N HN 0.236 nan 8.380 nan 0.000 0.429 93 A N 0.568 123.366 122.820 -0.037 0.000 2.167 93 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 93 A C 1.969 179.520 177.584 -0.056 0.000 1.151 93 A CA 0.778 52.787 52.037 -0.046 0.000 0.735 93 A CB -0.049 18.924 19.000 -0.045 0.000 0.802 93 A HN 0.198 nan 8.150 nan 0.000 0.467 94 K N -1.137 119.234 120.400 -0.050 0.000 2.211 94 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 94 K C 1.781 178.351 176.600 -0.050 0.000 1.052 94 K CA 1.335 57.590 56.287 -0.054 0.000 0.973 94 K CB -0.081 32.391 32.500 -0.046 0.000 0.766 94 K HN 0.353 nan 8.250 nan 0.000 0.466 95 T N 1.080 115.609 114.554 -0.042 0.000 2.770 95 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 95 T C 2.097 176.770 174.700 -0.045 0.000 1.039 95 T CA 1.928 64.005 62.100 -0.039 0.000 1.142 95 T CB -0.417 68.434 68.868 -0.029 0.000 0.868 95 T HN 0.412 nan 8.240 nan 0.000 0.435 96 T N 1.782 116.313 114.554 -0.040 0.000 2.759 96 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 96 T C 1.958 176.630 174.700 -0.048 0.000 1.042 96 T CA 0.796 62.874 62.100 -0.036 0.000 1.140 96 T CB -0.664 68.186 68.868 -0.031 0.000 0.864 96 T HN 0.188 nan 8.240 nan 0.000 0.455 97 L N 0.631 121.815 121.223 -0.065 0.000 2.056 97 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 97 L C 3.186 180.022 176.870 -0.058 0.000 1.078 97 L CA 1.364 56.159 54.840 -0.075 0.000 0.749 97 L CB -0.833 41.163 42.059 -0.105 0.000 0.901 97 L HN 0.420 nan 8.230 nan 0.000 0.433 98 A N -0.632 122.151 122.820 -0.062 0.000 1.940 98 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 98 A C 2.078 179.603 177.584 -0.098 0.000 1.176 98 A CA 1.577 53.577 52.037 -0.061 0.000 0.631 98 A CB -0.393 18.574 19.000 -0.054 0.000 0.814 98 A HN 0.546 nan 8.150 nan 0.000 0.446 99 Q N -0.970 118.749 119.800 -0.134 0.000 2.172 99 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 99 Q C 2.328 178.041 176.000 -0.478 0.000 0.964 99 Q CA 1.070 56.697 55.803 -0.293 0.000 0.855 99 Q CB -0.278 28.344 28.738 -0.193 0.000 0.918 99 Q HN 0.681 nan 8.270 nan 0.000 0.444 100 A N 0.879 123.612 122.820 -0.145 0.000 2.014 100 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 100 A C 2.206 179.859 177.584 0.114 0.000 1.163 100 A CA 1.210 53.283 52.037 0.061 0.000 0.652 100 A CB -0.412 18.667 19.000 0.133 0.000 0.808 100 A HN 0.355 nan 8.150 nan 0.000 0.449 101 A N 0.120 122.975 122.820 0.058 0.000 1.873 101 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 101 A C 2.495 180.131 177.584 0.086 0.000 1.186 101 A CA 1.808 53.920 52.037 0.126 0.000 0.616 101 A CB -1.045 17.998 19.000 0.071 0.000 0.823 101 A HN 0.999 nan 8.150 nan 0.000 0.442 102 A N -0.510 122.290 122.820 -0.032 0.000 1.940 102 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 102 A C 1.899 179.516 177.584 0.055 0.000 1.176 102 A CA 1.882 53.898 52.037 -0.034 0.000 0.631 102 A CB -1.014 17.913 19.000 -0.121 0.000 0.814 102 A HN 0.778 nan 8.150 nan 0.000 0.446 103 H N -3.361 115.762 119.070 0.089 0.000 2.276 103 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 103 H C 2.085 177.467 175.328 0.090 0.000 1.073 103 H CA 1.705 57.803 56.048 0.084 0.000 1.311 103 H CB -0.275 29.542 29.762 0.091 0.000 1.379 103 H HN 0.607 nan 8.280 nan 0.000 0.494 104 Y N 1.408 121.772 120.300 0.106 0.000 2.274 104 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 104 Y C 2.545 178.448 175.900 0.005 0.000 1.145 104 Y CA 0.882 58.963 58.100 -0.032 0.000 1.203 104 Y CB -0.369 37.863 38.460 -0.380 0.000 0.984 104 Y HN 0.211 nan 8.280 nan 0.000 0.533 105 A N 0.476 123.375 122.820 0.133 0.000 1.948 105 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 105 A C 2.137 179.702 177.584 -0.032 0.000 1.177 105 A CA 2.054 54.127 52.037 0.061 0.000 0.636 105 A CB -0.736 18.310 19.000 0.077 0.000 0.815 105 A HN 0.604 nan 8.150 nan 0.000 0.449 106 N N -1.258 117.437 118.700 -0.007 0.000 2.135 106 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 106 N C 1.557 177.001 175.510 -0.111 0.000 1.027 106 N CA 1.513 54.546 53.050 -0.029 0.000 0.849 106 N CB -0.514 37.991 38.487 0.030 0.000 1.002 106 N HN 0.525 nan 8.380 nan 0.000 0.425 107 F N 2.518 122.317 119.950 -0.251 0.000 2.161 107 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 107 F C 2.359 177.924 175.800 -0.392 0.000 1.089 107 F CA 1.509 59.306 58.000 -0.337 0.000 1.282 107 F CB -0.061 38.655 39.000 -0.473 0.000 1.010 107 F HN -0.069 nan 8.300 nan 0.000 0.485 108 K N 0.158 120.200 120.400 -0.596 0.000 2.228 108 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 108 K C 1.920 178.333 176.600 -0.312 0.000 1.051 108 K CA 1.271 57.264 56.287 -0.489 0.000 0.960 108 K CB -0.398 31.920 32.500 -0.304 0.000 0.743 108 K HN 0.426 nan 8.250 nan 0.000 0.458 109 N N -0.046 118.510 118.700 -0.240 0.000 2.244 109 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 109 N C 0.106 175.509 175.510 -0.178 0.000 1.016 109 N CA 0.619 53.577 53.050 -0.154 0.000 0.866 109 N CB 0.013 38.439 38.487 -0.100 0.000 0.980 109 N HN 0.107 nan 8.380 nan 0.000 0.430 110 M N 1.441 120.884 119.600 -0.260 0.000 2.184 110 M HA 0.087 4.567 4.480 -0.000 0.000 0.351 110 M C -0.353 175.790 176.300 -0.262 0.000 1.395 110 M CA -0.134 55.022 55.300 -0.239 0.000 1.117 110 M CB 1.184 33.629 32.600 -0.259 0.000 1.708 110 M HN 0.056 nan 8.290 nan 0.000 0.468 111 T N 5.486 119.942 114.554 -0.163 0.000 2.928 111 T HA 0.172 4.522 4.350 -0.000 0.000 0.305 111 T C -2.035 172.585 174.700 -0.133 0.000 1.035 111 T CA -0.830 61.192 62.100 -0.131 0.000 1.145 111 T CB -0.231 68.590 68.868 -0.079 0.000 0.963 111 T HN 0.457 nan 8.240 nan 0.000 0.545 112 P HA 0.296 nan 4.420 nan 0.000 0.278 112 P C -0.525 176.753 177.300 -0.036 0.000 1.238 112 P CA -0.755 62.304 63.100 -0.068 0.000 0.794 112 P CB 0.611 32.297 31.700 -0.023 0.000 0.955 113 L N 5.139 126.348 121.223 -0.023 0.000 2.483 113 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 113 L C -1.034 175.826 176.870 -0.016 0.000 1.213 113 L CA -1.116 53.710 54.840 -0.023 0.000 0.843 113 L CB -0.858 41.185 42.059 -0.026 0.000 1.107 113 L HN 0.339 nan 8.230 nan 0.000 0.487 114 P HA -0.219 nan 4.420 nan 0.000 0.217 114 P C 1.111 178.404 177.300 -0.011 0.000 1.151 114 P CA 1.892 64.985 63.100 -0.012 0.000 0.849 114 P CB 0.191 31.883 31.700 -0.013 0.000 0.787 115 A N -1.565 121.243 122.820 -0.019 0.000 2.066 115 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 115 A C 1.813 179.381 177.584 -0.027 0.000 1.157 115 A CA 1.339 53.360 52.037 -0.026 0.000 0.670 115 A CB -0.848 18.129 19.000 -0.037 0.000 0.804 115 A HN 0.085 nan 8.150 nan 0.000 0.453 116 M N -1.239 118.350 119.600 -0.019 0.000 2.333 116 M HA 0.275 4.755 4.480 -0.000 0.000 0.257 116 M C 1.950 178.285 176.300 0.057 0.000 1.078 116 M CA 0.668 55.967 55.300 -0.003 0.000 1.005 116 M CB -0.634 31.952 32.600 -0.024 0.000 1.444 116 M HN 0.401 nan 8.290 nan 0.000 0.496 117 A N 1.183 124.024 122.820 0.036 0.000 1.865 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 117 A C 2.094 179.717 177.584 0.065 0.000 1.191 117 A CA 2.152 54.216 52.037 0.044 0.000 0.623 117 A CB -0.603 18.410 19.000 0.021 0.000 0.826 117 A HN 0.543 nan 8.150 nan 0.000 0.444 118 E N -0.610 119.622 120.200 0.053 0.000 2.268 118 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 118 E C 1.957 178.608 176.600 0.086 0.000 0.995 118 E CA 0.790 57.225 56.400 0.058 0.000 0.836 118 E CB -0.180 29.542 29.700 0.037 0.000 0.763 118 E HN 0.576 nan 8.360 nan 0.000 0.491 119 A N 0.044 122.931 122.820 0.111 0.000 1.874 119 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 119 A C 2.297 180.048 177.584 0.278 0.000 1.189 119 A CA 1.226 53.367 52.037 0.173 0.000 0.615 119 A CB -0.340 18.751 19.000 0.152 0.000 0.830 119 A HN 0.229 nan 8.150 nan 0.000 0.443 120 S N 0.430 116.321 115.700 0.318 0.000 2.383 120 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 120 S C 2.261 176.997 174.600 0.228 0.000 1.030 120 S CA 1.249 59.657 58.200 0.346 0.000 1.002 120 S CB -0.458 62.912 63.200 0.282 0.000 0.829 120 S HN 0.770 nan 8.310 nan 0.000 0.467 121 A N 2.375 125.292 122.820 0.161 0.000 1.873 121 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 121 A C 1.957 179.619 177.584 0.130 0.000 1.186 121 A CA 1.921 54.036 52.037 0.130 0.000 0.616 121 A CB -0.989 18.065 19.000 0.091 0.000 0.823 121 A HN 0.516 nan 8.150 nan 0.000 0.442 122 N N 0.013 118.783 118.700 0.116 0.000 2.149 122 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 122 N C 1.430 177.001 175.510 0.101 0.000 1.019 122 N CA 1.925 55.032 53.050 0.094 0.000 0.857 122 N CB -0.340 38.195 38.487 0.079 0.000 0.997 122 N HN 0.176 nan 8.380 nan 0.000 0.426 123 V N 0.232 120.218 119.914 0.120 0.000 2.307 123 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 123 V C 1.986 178.194 176.094 0.189 0.000 1.045 123 V CA 2.110 64.469 62.300 0.100 0.000 1.024 123 V CB -0.866 30.955 31.823 -0.004 0.000 0.651 123 V HN 0.426 nan 8.190 nan 0.000 0.449 124 D N 0.060 120.617 120.400 0.261 0.000 2.126 124 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 124 D C 2.176 178.615 176.300 0.233 0.000 1.001 124 D CA 2.090 56.291 54.000 0.336 0.000 0.841 124 D CB -0.157 40.823 40.800 0.300 0.000 0.949 124 D HN 0.566 nan 8.370 nan 0.000 0.446 125 E N -0.466 119.833 120.200 0.164 0.000 2.038 125 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 125 E C 1.794 178.454 176.600 0.101 0.000 1.000 125 E CA 1.139 57.609 56.400 0.116 0.000 0.803 125 E CB 0.085 29.836 29.700 0.086 0.000 0.750 125 E HN 0.085 nan 8.360 nan 0.000 0.448 126 K N -0.026 120.435 120.400 0.101 0.000 2.280 126 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 126 K C 1.898 178.563 176.600 0.109 0.000 1.047 126 K CA 1.033 57.370 56.287 0.083 0.000 0.942 126 K CB -0.596 31.940 32.500 0.060 0.000 0.739 126 K HN 0.409 nan 8.250 nan 0.000 0.457 127 Y N 1.951 122.247 120.300 -0.006 0.000 2.286 127 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 127 Y C 2.181 178.032 175.900 -0.082 0.000 1.124 127 Y CA 1.222 59.274 58.100 -0.080 0.000 1.178 127 Y CB 0.132 38.378 38.460 -0.357 0.000 1.010 127 Y HN -0.008 nan 8.280 nan 0.000 0.536 128 Q N 0.880 120.665 119.800 -0.024 0.000 2.045 128 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 128 Q C 2.273 178.190 176.000 -0.138 0.000 0.991 128 Q CA 2.154 57.909 55.803 -0.080 0.000 0.851 128 Q CB -0.459 28.301 28.738 0.038 0.000 0.911 128 Q HN 0.575 nan 8.270 nan 0.000 0.418 129 R N -0.668 119.799 120.500 -0.054 0.000 2.083 129 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 129 R C 2.258 178.551 176.300 -0.012 0.000 1.137 129 R CA 1.478 57.565 56.100 -0.021 0.000 0.951 129 R CB -0.447 29.866 30.300 0.023 0.000 0.851 129 R HN 0.229 nan 8.270 nan 0.000 0.434 130 Y N 1.687 121.871 120.300 -0.193 0.000 2.263 130 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 130 Y C 2.541 178.257 175.900 -0.306 0.000 1.130 130 Y CA 1.121 59.100 58.100 -0.201 0.000 1.179 130 Y CB -0.239 38.147 38.460 -0.123 0.000 0.998 130 Y HN 0.020 nan 8.280 nan 0.000 0.532 131 Q N 0.444 119.896 119.800 -0.580 0.000 2.050 131 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 131 Q C 2.326 178.080 176.000 -0.410 0.000 0.980 131 Q CA 1.728 57.136 55.803 -0.659 0.000 0.840 131 Q CB -0.457 27.742 28.738 -0.899 0.000 0.898 131 Q HN 0.521 nan 8.270 nan 0.000 0.424 132 A N 0.948 123.588 122.820 -0.299 0.000 1.883 132 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 132 A C 2.372 179.832 177.584 -0.207 0.000 1.186 132 A CA 2.315 54.229 52.037 -0.205 0.000 0.624 132 A CB -1.007 17.912 19.000 -0.135 0.000 0.822 132 A HN 0.515 nan 8.150 nan 0.000 0.444 133 A N -0.354 122.357 122.820 -0.182 0.000 1.908 133 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 133 A C 2.177 179.626 177.584 -0.225 0.000 1.181 133 A CA 1.671 53.624 52.037 -0.140 0.000 0.627 133 A CB -0.588 18.411 19.000 -0.002 0.000 0.818 133 A HN 0.497 nan 8.150 nan 0.000 0.445 134 L N -1.231 119.781 121.223 -0.352 0.000 2.131 134 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 134 L C 3.072 179.788 176.870 -0.256 0.000 1.087 134 L CA 0.793 55.432 54.840 -0.335 0.000 0.767 134 L CB -0.601 41.171 42.059 -0.478 0.000 0.917 134 L HN 0.436 nan 8.230 nan 0.000 0.441 135 A N 0.456 123.121 122.820 -0.258 0.000 1.940 135 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 135 A C 2.117 179.545 177.584 -0.259 0.000 1.176 135 A CA 1.806 53.713 52.037 -0.218 0.000 0.631 135 A CB -0.380 18.504 19.000 -0.193 0.000 0.814 135 A HN 0.445 nan 8.150 nan 0.000 0.446 136 E N -0.203 119.797 120.200 -0.332 0.000 2.152 136 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 136 E C 1.825 177.981 176.600 -0.739 0.000 0.983 136 E CA 0.723 56.770 56.400 -0.587 0.000 0.818 136 E CB -0.203 29.140 29.700 -0.595 0.000 0.758 136 E HN 0.616 nan 8.360 nan 0.000 0.467 137 L N 0.539 121.568 121.223 -0.322 0.000 2.141 137 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 137 L C 2.221 179.106 176.870 0.025 0.000 1.094 137 L CA 0.782 55.618 54.840 -0.006 0.000 0.763 137 L CB -0.266 41.810 42.059 0.030 0.000 0.908 137 L HN 0.196 nan 8.230 nan 0.000 0.437 138 I N -0.788 119.723 120.570 -0.097 0.000 2.353 138 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 138 I C 2.739 178.812 176.117 -0.075 0.000 1.119 138 I CA 0.889 62.145 61.300 -0.075 0.000 1.417 138 I CB -0.315 37.624 38.000 -0.101 0.000 1.078 138 I HN 0.362 nan 8.210 nan 0.000 0.421 139 Q N 1.134 120.838 119.800 -0.160 0.000 2.050 139 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 139 Q C 2.337 178.349 176.000 0.021 0.000 0.980 139 Q CA 1.916 57.641 55.803 -0.130 0.000 0.840 139 Q CB -0.128 28.454 28.738 -0.259 0.000 0.898 139 Q HN 0.329 nan 8.270 nan 0.000 0.424 140 F N 0.672 120.626 119.950 0.007 0.000 2.095 140 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 140 F C 2.302 178.095 175.800 -0.013 0.000 1.104 140 F CA 0.735 58.750 58.000 0.025 0.000 1.232 140 F CB -1.012 38.042 39.000 0.090 0.000 0.987 140 F HN 0.126 nan 8.300 nan 0.000 0.475 141 L N -0.217 121.092 121.223 0.143 0.000 2.201 141 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 141 L C 2.059 178.924 176.870 -0.009 0.000 1.105 141 L CA 1.444 56.274 54.840 -0.017 0.000 0.775 141 L CB -1.083 40.922 42.059 -0.091 0.000 0.913 141 L HN 0.050 nan 8.230 nan 0.000 0.440 142 D N -0.441 119.967 120.400 0.013 0.000 2.123 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 142 D C 1.176 177.486 176.300 0.016 0.000 0.976 142 D CA 0.916 54.918 54.000 0.002 0.000 0.831 142 D CB 0.101 40.898 40.800 -0.005 0.000 0.974 142 D HN 0.322 nan 8.370 nan 0.000 0.469 143 N N -0.297 118.431 118.700 0.047 0.000 2.268 143 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 143 N C 1.078 176.613 175.510 0.042 0.000 1.124 143 N CA 0.523 53.602 53.050 0.048 0.000 0.838 143 N CB 1.052 39.582 38.487 0.072 0.000 0.994 143 N HN 0.146 nan 8.380 nan 0.000 0.489 144 G N 1.372 110.189 108.800 0.029 0.000 2.168 144 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 144 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 144 G C 0.079 174.990 174.900 0.019 0.000 0.997 144 G CA -0.197 44.910 45.100 0.012 0.000 0.708 144 G HN 0.315 nan 8.290 nan 0.000 0.520 145 N N 0.276 119.002 118.700 0.043 0.000 3.193 145 N HA 0.216 4.956 4.740 -0.000 0.000 0.312 145 N C 1.719 177.209 175.510 -0.035 0.000 1.261 145 N CA 0.133 53.178 53.050 -0.009 0.000 1.208 145 N CB 0.340 38.812 38.487 -0.026 0.000 1.471 145 N HN 0.289 nan 8.380 nan 0.000 0.548 146 M N 0.610 120.225 119.600 0.024 0.000 2.108 146 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 146 M C 1.184 177.612 176.300 0.214 0.000 1.066 146 M CA 1.532 56.910 55.300 0.130 0.000 1.107 146 M CB -0.203 32.502 32.600 0.176 0.000 1.356 146 M HN 0.187 nan 8.290 nan 0.000 0.406 147 D N -0.194 120.255 120.400 0.081 0.000 2.092 147 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 147 D C 1.991 178.256 176.300 -0.059 0.000 0.994 147 D CA 1.896 55.923 54.000 0.045 0.000 0.828 147 D CB -0.622 40.167 40.800 -0.019 0.000 0.963 147 D HN 0.407 nan 8.370 nan 0.000 0.450 148 A N 0.236 122.877 122.820 -0.299 0.000 1.883 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 148 A C 2.236 179.475 177.584 -0.575 0.000 1.186 148 A CA 1.656 53.276 52.037 -0.694 0.000 0.624 148 A CB -1.246 16.808 19.000 -1.576 0.000 0.822 148 A HN 0.349 nan 8.150 nan 0.000 0.444 149 Y N -0.460 119.548 120.300 -0.487 0.000 2.081 149 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 149 Y C 1.743 177.542 175.900 -0.168 0.000 1.163 149 Y CA 2.287 60.273 58.100 -0.189 0.000 1.135 149 Y CB -0.522 37.773 38.460 -0.275 0.000 0.970 149 Y HN 0.264 nan 8.280 nan 0.000 0.498 150 F N -0.518 119.432 119.950 0.001 0.000 2.802 150 F HA 0.149 4.676 4.527 -0.000 0.000 0.300 150 F C 2.090 177.840 175.800 -0.084 0.000 1.168 150 F CA 0.585 58.551 58.000 -0.057 0.000 1.433 150 F CB -0.435 38.608 39.000 0.073 0.000 1.115 150 F HN 0.192 nan 8.300 nan 0.000 0.582 151 A N -1.063 121.782 122.820 0.041 0.000 2.014 151 A HA 0.014 4.334 4.320 -0.000 0.000 0.210 151 A C 1.249 178.831 177.584 -0.002 0.000 1.188 151 A CA -0.163 51.882 52.037 0.013 0.000 0.731 151 A CB -0.325 18.663 19.000 -0.019 0.000 0.858 151 A HN 0.261 nan 8.150 nan 0.000 0.464 152 Q N 1.484 121.276 119.800 -0.013 0.000 2.300 152 Q HA 0.114 4.454 4.340 -0.000 0.000 0.280 152 Q C -2.181 173.812 176.000 -0.011 0.000 1.033 152 Q CA -1.499 54.315 55.803 0.019 0.000 0.903 152 Q CB 0.632 29.413 28.738 0.073 0.000 1.195 152 Q HN 0.217 nan 8.270 nan 0.000 0.386 153 P HA 0.077 nan 4.420 nan 0.000 0.219 153 P C -0.026 177.277 177.300 0.006 0.000 1.832 153 P CA -0.166 62.935 63.100 0.002 0.000 1.014 153 P CB 0.389 32.094 31.700 0.007 0.000 1.939 154 T N 0.042 114.596 114.554 -0.000 0.000 2.720 154 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 154 T C 1.794 176.502 174.700 0.013 0.000 1.037 154 T CA 1.562 63.691 62.100 0.048 0.000 1.144 154 T CB -0.325 68.565 68.868 0.036 0.000 0.864 154 T HN 0.236 nan 8.240 nan 0.000 0.444 155 Q N 1.283 121.072 119.800 -0.018 0.000 2.045 155 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 155 Q C 2.521 178.476 176.000 -0.076 0.000 0.991 155 Q CA 2.229 58.003 55.803 -0.049 0.000 0.851 155 Q CB -1.155 27.570 28.738 -0.022 0.000 0.911 155 Q HN 0.552 nan 8.270 nan 0.000 0.418 156 G N -0.182 108.591 108.800 -0.045 0.000 2.469 156 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 156 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 156 G C 1.326 176.183 174.900 -0.072 0.000 1.136 156 G CA 1.186 46.260 45.100 -0.043 0.000 0.759 156 G HN 0.403 nan 8.290 nan 0.000 0.562 157 M N -0.311 119.235 119.600 -0.090 0.000 2.349 157 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 157 M C 2.553 178.612 176.300 -0.401 0.000 1.076 157 M CA 1.092 56.321 55.300 -0.117 0.000 1.126 157 M CB -0.016 32.609 32.600 0.040 0.000 1.392 157 M HN 0.383 nan 8.290 nan 0.000 0.440 158 Q N 0.573 119.996 119.800 -0.628 0.000 2.062 158 Q HA -0.142 4.198 4.340 -0.000 0.000 0.196 158 Q C 1.641 177.553 176.000 -0.146 0.000 0.967 158 Q CA 1.235 56.535 55.803 -0.838 0.000 0.832 158 Q CB 0.138 28.476 28.738 -0.667 0.000 0.899 158 Q HN 0.419 nan 8.270 nan 0.000 0.442 159 N N 0.803 119.448 118.700 -0.092 0.000 2.104 159 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 159 N C 1.654 177.142 175.510 -0.038 0.000 1.024 159 N CA 1.442 54.485 53.050 -0.012 0.000 0.853 159 N CB -0.440 38.034 38.487 -0.021 0.000 1.008 159 N HN 0.382 nan 8.380 nan 0.000 0.424 160 A N 1.031 123.817 122.820 -0.057 0.000 1.978 160 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 160 A C 2.343 179.898 177.584 -0.048 0.000 1.170 160 A CA 0.874 52.885 52.037 -0.043 0.000 0.636 160 A CB -0.579 18.402 19.000 -0.031 0.000 0.810 160 A HN 0.264 nan 8.150 nan 0.000 0.448 161 L N -1.195 120.001 121.223 -0.046 0.000 2.095 161 L HA -0.007 4.333 4.340 -0.000 0.000 0.204 161 L C 2.690 179.394 176.870 -0.276 0.000 1.080 161 L CA 1.028 55.843 54.840 -0.042 0.000 0.759 161 L CB -0.623 41.528 42.059 0.154 0.000 0.914 161 L HN 0.472 nan 8.230 nan 0.000 0.439 162 G N -0.576 107.982 108.800 -0.403 0.000 2.446 162 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 162 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 162 G C 1.316 175.995 174.900 -0.368 0.000 1.168 162 G CA 0.951 45.625 45.100 -0.711 0.000 0.771 162 G HN 0.324 nan 8.290 nan 0.000 0.551 163 E N 0.512 120.600 120.200 -0.187 0.000 2.049 163 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 163 E C 2.804 179.343 176.600 -0.102 0.000 1.007 163 E CA 1.537 57.869 56.400 -0.112 0.000 0.809 163 E CB -0.445 29.217 29.700 -0.063 0.000 0.749 163 E HN 0.336 nan 8.360 nan 0.000 0.450 164 A N -0.205 122.558 122.820 -0.095 0.000 1.972 164 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 164 A C 1.991 179.535 177.584 -0.067 0.000 1.169 164 A CA 1.102 53.109 52.037 -0.050 0.000 0.635 164 A CB -0.452 18.535 19.000 -0.023 0.000 0.810 164 A HN 0.247 nan 8.150 nan 0.000 0.446 165 L N -0.330 120.784 121.223 -0.182 0.000 2.027 165 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 165 L C 2.745 179.544 176.870 -0.118 0.000 1.074 165 L CA 1.873 56.581 54.840 -0.220 0.000 0.745 165 L CB -1.431 40.338 42.059 -0.483 0.000 0.898 165 L HN 0.378 nan 8.230 nan 0.000 0.433 166 G N -0.707 108.005 108.800 -0.146 0.000 2.442 166 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 166 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 166 G C 1.521 176.401 174.900 -0.033 0.000 1.141 166 G CA 0.914 45.961 45.100 -0.087 0.000 0.763 166 G HN 0.486 nan 8.290 nan 0.000 0.554 167 N N -0.212 118.479 118.700 -0.015 0.000 2.051 167 N HA -0.192 4.548 4.740 -0.000 0.000 0.192 167 N C 2.057 177.591 175.510 0.040 0.000 1.049 167 N CA 1.448 54.504 53.050 0.009 0.000 0.845 167 N CB -0.427 38.071 38.487 0.020 0.000 1.031 167 N HN 0.335 nan 8.380 nan 0.000 0.425 168 Y N 1.642 121.910 120.300 -0.052 0.000 2.096 168 Y HA -0.319 4.231 4.550 -0.000 0.000 0.278 168 Y C 2.480 178.355 175.900 -0.042 0.000 1.192 168 Y CA 2.524 60.603 58.100 -0.035 0.000 1.143 168 Y CB -0.700 37.730 38.460 -0.051 0.000 0.963 168 Y HN 0.269 nan 8.280 nan 0.000 0.505 169 A N 0.822 123.698 122.820 0.094 0.000 1.865 169 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 169 A C 2.367 179.909 177.584 -0.070 0.000 1.191 169 A CA 2.133 54.172 52.037 0.005 0.000 0.623 169 A CB -1.044 17.966 19.000 0.016 0.000 0.826 169 A HN 0.646 nan 8.150 nan 0.000 0.444 170 R N -0.177 120.291 120.500 -0.053 0.000 2.103 170 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 170 R C 1.839 178.086 176.300 -0.089 0.000 1.132 170 R CA 2.509 58.573 56.100 -0.059 0.000 0.925 170 R CB -0.947 29.328 30.300 -0.042 0.000 0.842 170 R HN 0.231 nan 8.270 nan 0.000 0.430 171 V N 0.765 120.615 119.914 -0.107 0.000 2.380 171 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 171 V C 2.551 178.536 176.094 -0.182 0.000 1.063 171 V CA 2.141 64.362 62.300 -0.133 0.000 1.055 171 V CB -0.651 31.090 31.823 -0.137 0.000 0.657 171 V HN 0.515 nan 8.190 nan 0.000 0.455 172 S N -1.117 114.427 115.700 -0.260 0.000 2.357 172 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 172 S C 2.096 176.613 174.600 -0.139 0.000 1.031 172 S CA 1.684 59.724 58.200 -0.267 0.000 0.982 172 S CB -0.159 62.807 63.200 -0.390 0.000 0.853 172 S HN 0.720 nan 8.310 nan 0.000 0.458 173 E N 0.689 120.826 120.200 -0.105 0.000 2.047 173 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 173 E C 1.769 178.310 176.600 -0.099 0.000 0.987 173 E CA 1.266 57.627 56.400 -0.065 0.000 0.799 173 E CB -0.280 29.391 29.700 -0.049 0.000 0.752 173 E HN 0.608 nan 8.360 nan 0.000 0.449 174 N N 0.564 119.197 118.700 -0.112 0.000 2.096 174 N HA -0.232 4.508 4.740 -0.000 0.000 0.195 174 N C 1.848 177.266 175.510 -0.153 0.000 1.017 174 N CA 1.142 54.113 53.050 -0.131 0.000 0.870 174 N CB -0.098 38.328 38.487 -0.102 0.000 1.024 174 N HN 0.116 nan 8.380 nan 0.000 0.434 175 L N 0.425 121.578 121.223 -0.118 0.000 1.965 175 L HA -0.279 4.061 4.340 -0.000 0.000 0.226 175 L C 2.264 179.074 176.870 -0.100 0.000 1.083 175 L CA 1.997 56.781 54.840 -0.094 0.000 0.790 175 L CB -1.415 40.600 42.059 -0.072 0.000 0.898 175 L HN 0.348 nan 8.230 nan 0.000 0.439 176 Y N 1.146 121.316 120.300 -0.216 0.000 2.151 176 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 176 Y C 2.772 178.365 175.900 -0.510 0.000 1.166 176 Y CA 1.798 59.731 58.100 -0.279 0.000 1.163 176 Y CB -0.546 37.764 38.460 -0.251 0.000 0.974 176 Y HN 0.148 nan 8.280 nan 0.000 0.511 177 R N -0.285 119.676 120.500 -0.897 0.000 2.152 177 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 177 R C 1.265 177.204 176.300 -0.602 0.000 1.117 177 R CA 1.258 56.598 56.100 -1.267 0.000 0.981 177 R CB -0.163 29.735 30.300 -0.671 0.000 0.870 177 R HN 0.329 nan 8.270 nan 0.000 0.451 178 Q N -0.151 119.451 119.800 -0.329 0.000 2.244 178 Q HA 0.116 4.456 4.340 -0.000 0.000 0.239 178 Q C 0.048 175.987 176.000 -0.101 0.000 0.890 178 Q CA 0.544 56.262 55.803 -0.142 0.000 0.964 178 Q CB 1.280 29.958 28.738 -0.099 0.000 1.076 178 Q HN 0.172 nan 8.270 nan 0.000 0.447 179 T N -0.420 114.050 114.554 -0.140 0.000 3.412 179 T HA 0.134 4.484 4.350 -0.000 0.000 0.305 179 T C -0.323 174.422 174.700 0.075 0.000 0.892 179 T CA -0.303 61.784 62.100 -0.021 0.000 0.936 179 T CB 0.252 69.138 68.868 0.030 0.000 1.202 179 T HN 0.273 nan 8.240 nan 0.000 0.621 180 F N 0.000 119.819 119.950 -0.218 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 57.888 58.000 -0.187 0.000 1.383 180 F CB 0.000 38.768 39.000 -0.387 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574