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 1zhh_1_B DATA FIRST_RESID 51 DATA SEQUENCE RTKQQTSALI HNIFDSHFAA IQIHHDSNSK SEVIRDFYTD RDTDVLNFFF DATA SEQUENCE LSIDQSDPSH TPEFRFLTDH KGIIWDDGNA HFYGVNDLIL DSLANRVSFS DATA SEQUENCE NNWYYINVMT SIGSRHMLVR RVPILDPSTG EVLGFSFNAV VLDNNFALME DATA SEQUENCE KLKSESNVDN VVLVANSVPL ANSLIGDEPY NVADVLXXXX XXXXXXXXXV DATA SEQUENCE IETPIVVNAV TTELCLLTVQ D 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.294 176.300 -0.010 0.000 0.893 51 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 51 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 52 T N 1.063 115.611 114.554 -0.011 0.000 3.160 52 T HA 0.128 4.478 4.350 0.000 0.000 0.257 52 T C 0.728 175.421 174.700 -0.011 0.000 1.147 52 T CA 0.913 63.008 62.100 -0.010 0.000 1.064 52 T CB 0.029 68.891 68.868 -0.009 0.000 0.949 52 T HN 0.208 nan 8.240 nan 0.000 0.526 53 K N 0.485 120.877 120.400 -0.014 0.000 2.283 53 K HA -0.003 4.317 4.320 0.000 0.000 0.202 53 K C 2.432 179.025 176.600 -0.012 0.000 1.048 53 K CA 1.058 57.335 56.287 -0.016 0.000 0.948 53 K CB 0.031 32.519 32.500 -0.020 0.000 0.742 53 K HN 0.459 nan 8.250 nan 0.000 0.458 54 Q N 0.660 120.455 119.800 -0.009 0.000 2.049 54 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 54 Q C 2.275 178.275 176.000 -0.001 0.000 0.971 54 Q CA 1.514 57.314 55.803 -0.006 0.000 0.833 54 Q CB -0.033 28.700 28.738 -0.007 0.000 0.896 54 Q HN 0.489 nan 8.270 nan 0.000 0.434 55 Q N -0.184 119.615 119.800 -0.001 0.000 2.167 55 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 55 Q C 1.566 177.571 176.000 0.008 0.000 0.970 55 Q CA 1.577 57.382 55.803 0.004 0.000 0.855 55 Q CB -0.252 28.487 28.738 0.002 0.000 0.911 55 Q HN 0.121 nan 8.270 nan 0.000 0.438 56 T N 0.921 115.476 114.554 0.003 0.000 2.812 56 T HA -0.061 4.289 4.350 0.000 0.000 0.264 56 T C 2.062 176.767 174.700 0.009 0.000 1.042 56 T CA 1.285 63.387 62.100 0.003 0.000 1.140 56 T CB -0.146 68.717 68.868 -0.007 0.000 0.870 56 T HN 0.309 nan 8.240 nan 0.000 0.445 57 S N 1.172 116.876 115.700 0.007 0.000 2.368 57 S HA -0.041 4.429 4.470 0.000 0.000 0.225 57 S C 2.496 177.129 174.600 0.055 0.000 1.030 57 S CA 1.036 59.246 58.200 0.016 0.000 0.999 57 S CB -0.438 62.767 63.200 0.009 0.000 0.844 57 S HN 0.576 nan 8.310 nan 0.000 0.459 58 A N 0.793 123.639 122.820 0.044 0.000 1.969 58 A HA 0.016 4.336 4.320 0.000 0.000 0.218 58 A C 2.059 179.686 177.584 0.072 0.000 1.169 58 A CA 1.063 53.132 52.037 0.052 0.000 0.635 58 A CB -0.508 18.505 19.000 0.021 0.000 0.810 58 A HN 0.427 nan 8.150 nan 0.000 0.445 59 L N 0.705 121.962 121.223 0.057 0.000 2.023 59 L HA -0.072 4.268 4.340 0.000 0.000 0.205 59 L C 2.338 179.258 176.870 0.083 0.000 1.073 59 L CA 2.202 57.077 54.840 0.059 0.000 0.745 59 L CB -0.556 41.526 42.059 0.038 0.000 0.900 59 L HN 0.577 nan 8.230 nan 0.000 0.435 60 I N -3.698 116.915 120.570 0.071 0.000 2.493 60 I HA -0.210 3.960 4.170 0.000 0.000 0.254 60 I C 2.429 178.623 176.117 0.129 0.000 1.160 60 I CA 1.436 62.779 61.300 0.072 0.000 1.445 60 I CB -0.912 37.097 38.000 0.016 0.000 1.086 60 I HN 0.273 nan 8.210 nan 0.000 0.433 61 H N 2.114 121.212 119.070 0.047 0.000 2.462 61 H HA -0.015 4.541 4.556 0.000 0.000 0.292 61 H C 1.771 177.185 175.328 0.143 0.000 1.049 61 H CA 1.281 57.369 56.048 0.067 0.000 1.334 61 H CB -0.017 29.741 29.762 -0.007 0.000 1.404 61 H HN 0.408 nan 8.280 nan 0.000 0.544 62 N N 0.342 119.195 118.700 0.254 0.000 2.216 62 N HA -0.068 4.672 4.740 0.000 0.000 0.183 62 N C 2.193 177.819 175.510 0.193 0.000 1.017 62 N CA 0.692 53.852 53.050 0.183 0.000 0.861 62 N CB -0.094 38.457 38.487 0.107 0.000 0.986 62 N HN 0.394 nan 8.380 nan 0.000 0.428 63 I N -0.232 120.449 120.570 0.186 0.000 2.286 63 I HA -0.205 3.965 4.170 0.000 0.000 0.245 63 I C 2.002 178.247 176.117 0.213 0.000 1.104 63 I CA 0.612 62.010 61.300 0.163 0.000 1.397 63 I CB -0.234 37.836 38.000 0.116 0.000 1.072 63 I HN -0.044 nan 8.210 nan 0.000 0.417 64 F N 2.299 122.320 119.950 0.117 0.000 2.046 64 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 64 F C 2.170 178.163 175.800 0.322 0.000 1.123 64 F CA 2.076 60.175 58.000 0.166 0.000 1.199 64 F CB -0.292 38.745 39.000 0.061 0.000 0.972 64 F HN 0.090 nan 8.300 nan 0.000 0.474 65 D N -0.287 120.404 120.400 0.485 0.000 2.149 65 D HA -0.173 4.467 4.640 0.000 0.000 0.198 65 D C 2.527 178.961 176.300 0.224 0.000 0.990 65 D CA 1.686 55.901 54.000 0.360 0.000 0.839 65 D CB -0.689 40.287 40.800 0.293 0.000 0.948 65 D HN 0.429 nan 8.370 nan 0.000 0.460 66 S N -0.604 115.197 115.700 0.169 0.000 2.406 66 S HA -0.190 4.280 4.470 0.000 0.000 0.228 66 S C 1.923 176.539 174.600 0.026 0.000 1.020 66 S CA 1.113 59.365 58.200 0.086 0.000 0.965 66 S CB -0.451 62.803 63.200 0.090 0.000 0.798 66 S HN 0.340 nan 8.310 nan 0.000 0.488 67 H N 0.912 119.946 119.070 -0.060 0.000 2.321 67 H HA 0.018 4.574 4.556 0.000 0.000 0.300 67 H C 1.399 176.536 175.328 -0.317 0.000 1.087 67 H CA 2.169 58.108 56.048 -0.181 0.000 1.319 67 H CB -0.466 29.026 29.762 -0.450 0.000 1.379 67 H HN 0.496 nan 8.280 nan 0.000 0.501 68 F N -0.189 119.686 119.950 -0.126 0.000 2.293 68 F HA 0.084 4.611 4.527 -0.000 0.000 0.297 68 F C 2.703 178.580 175.800 0.129 0.000 1.089 68 F CA 0.699 58.621 58.000 -0.131 0.000 1.377 68 F CB -0.479 38.253 39.000 -0.447 0.000 1.051 68 F HN 0.306 nan 8.300 nan 0.000 0.511 69 A N 0.241 123.188 122.820 0.212 0.000 1.902 69 A HA -0.069 4.251 4.320 0.000 0.000 0.217 69 A C 2.401 179.979 177.584 -0.011 0.000 1.181 69 A CA 1.693 53.813 52.037 0.139 0.000 0.623 69 A CB -1.200 17.846 19.000 0.077 0.000 0.818 69 A HN 0.294 nan 8.150 nan 0.000 0.443 70 A N -0.135 122.575 122.820 -0.183 0.000 1.898 70 A HA -0.054 4.266 4.320 0.000 0.000 0.216 70 A C 2.109 179.576 177.584 -0.196 0.000 1.181 70 A CA 1.491 53.296 52.037 -0.387 0.000 0.620 70 A CB -0.573 17.841 19.000 -0.977 0.000 0.819 70 A HN 0.480 nan 8.150 nan 0.000 0.442 71 I N -0.529 120.014 120.570 -0.045 0.000 2.315 71 I HA -0.268 3.902 4.170 0.000 0.000 0.248 71 I C 2.792 179.045 176.117 0.226 0.000 1.117 71 I CA 1.522 62.908 61.300 0.144 0.000 1.404 71 I CB -0.244 37.825 38.000 0.115 0.000 1.071 71 I HN 0.492 nan 8.210 nan 0.000 0.419 72 Q N 1.292 121.248 119.800 0.261 0.000 2.084 72 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 72 Q C 2.306 178.340 176.000 0.057 0.000 0.978 72 Q CA 1.800 57.698 55.803 0.159 0.000 0.844 72 Q CB -0.052 28.795 28.738 0.182 0.000 0.898 72 Q HN 0.534 nan 8.270 nan 0.000 0.426 73 I N 0.271 120.827 120.570 -0.023 0.000 2.252 73 I HA -0.274 3.896 4.170 0.000 0.000 0.245 73 I C 2.322 178.396 176.117 -0.072 0.000 1.102 73 I CA 0.909 62.147 61.300 -0.103 0.000 1.385 73 I CB -0.362 37.510 38.000 -0.212 0.000 1.064 73 I HN 0.264 nan 8.210 nan 0.000 0.414 74 H N -0.635 118.465 119.070 0.050 0.000 2.353 74 H HA -0.220 4.336 4.556 0.000 0.000 0.300 74 H C 2.140 177.555 175.328 0.145 0.000 1.090 74 H CA 1.791 57.884 56.048 0.075 0.000 1.327 74 H CB -0.695 29.105 29.762 0.063 0.000 1.383 74 H HN 0.514 nan 8.280 nan 0.000 0.508 75 H N 0.631 119.788 119.070 0.145 0.000 2.321 75 H HA -0.125 4.431 4.556 0.000 0.000 0.300 75 H C 1.408 176.772 175.328 0.059 0.000 1.087 75 H CA 1.000 57.102 56.048 0.090 0.000 1.319 75 H CB 0.458 30.221 29.762 0.002 0.000 1.379 75 H HN 0.238 nan 8.280 nan 0.000 0.501 76 D N -0.368 120.029 120.400 -0.005 0.000 2.117 76 D HA -0.154 4.486 4.640 0.000 0.000 0.197 76 D C 2.354 178.651 176.300 -0.005 0.000 0.987 76 D CA 1.324 55.270 54.000 -0.091 0.000 0.829 76 D CB -0.405 40.346 40.800 -0.081 0.000 0.961 76 D HN 0.270 nan 8.370 nan 0.000 0.460 77 S N 0.291 116.025 115.700 0.057 0.000 2.357 77 S HA -0.109 4.361 4.470 0.000 0.000 0.221 77 S C 1.695 176.372 174.600 0.128 0.000 1.031 77 S CA 0.784 59.031 58.200 0.077 0.000 0.982 77 S CB -0.118 63.135 63.200 0.088 0.000 0.853 77 S HN 0.045 nan 8.310 nan 0.000 0.458 78 N N 1.758 120.577 118.700 0.198 0.000 2.205 78 N HA -0.018 4.722 4.740 0.000 0.000 0.186 78 N C 1.742 177.401 175.510 0.249 0.000 1.015 78 N CA 1.448 54.669 53.050 0.286 0.000 0.862 78 N CB -0.760 37.948 38.487 0.370 0.000 0.986 78 N HN 0.397 nan 8.380 nan 0.000 0.429 79 S N 0.365 116.167 115.700 0.170 0.000 2.481 79 S HA 0.064 4.534 4.470 0.000 0.000 0.231 79 S C 1.473 176.090 174.600 0.028 0.000 0.996 79 S CA 0.565 58.824 58.200 0.098 0.000 0.942 79 S CB 0.162 63.361 63.200 -0.002 0.000 0.768 79 S HN 0.311 nan 8.310 nan 0.000 0.520 80 K N 1.543 121.958 120.400 0.025 0.000 2.459 80 K HA 0.183 4.503 4.320 0.000 0.000 0.193 80 K C 0.839 177.431 176.600 -0.014 0.000 1.030 80 K CA 0.021 56.305 56.287 -0.005 0.000 1.026 80 K CB -0.118 32.381 32.500 -0.000 0.000 0.809 80 K HN 0.216 nan 8.250 nan 0.000 0.504 81 S N 1.648 117.347 115.700 -0.003 0.000 2.552 81 S HA -0.066 4.404 4.470 0.000 0.000 0.289 81 S C 1.297 175.806 174.600 -0.152 0.000 1.304 81 S CA -0.081 58.074 58.200 -0.075 0.000 1.063 81 S CB 0.996 64.114 63.200 -0.137 0.000 0.848 81 S HN 0.329 nan 8.310 nan 0.000 0.499 82 E N 3.261 123.372 120.200 -0.147 0.000 2.204 82 E HA -0.106 4.244 4.350 0.000 0.000 0.195 82 E C 1.587 178.069 176.600 -0.197 0.000 0.990 82 E CA 1.161 57.480 56.400 -0.134 0.000 0.821 82 E CB -0.008 29.636 29.700 -0.093 0.000 0.750 82 E HN 0.642 nan 8.360 nan 0.000 0.477 83 V N 1.011 120.697 119.914 -0.381 0.000 2.295 83 V HA -0.271 3.849 4.120 0.000 0.000 0.246 83 V C 2.287 178.165 176.094 -0.360 0.000 1.049 83 V CA 1.707 63.719 62.300 -0.480 0.000 1.024 83 V CB -0.360 30.862 31.823 -1.000 0.000 0.648 83 V HN 0.354 nan 8.190 nan 0.000 0.447 84 I N -0.218 120.119 120.570 -0.389 0.000 2.252 84 I HA -0.222 3.948 4.170 0.000 0.000 0.245 84 I C 2.724 178.929 176.117 0.147 0.000 1.102 84 I CA 1.676 62.900 61.300 -0.127 0.000 1.385 84 I CB -0.417 37.546 38.000 -0.062 0.000 1.064 84 I HN 0.239 nan 8.210 nan 0.000 0.414 85 R N 1.228 121.757 120.500 0.048 0.000 2.081 85 R HA -0.205 4.135 4.340 0.000 0.000 0.235 85 R C 1.712 178.086 176.300 0.123 0.000 1.131 85 R CA 2.104 58.248 56.100 0.072 0.000 0.960 85 R CB -0.213 30.066 30.300 -0.035 0.000 0.856 85 R HN 0.274 nan 8.270 nan 0.000 0.436 86 D N -0.125 120.306 120.400 0.051 0.000 2.219 86 D HA -0.160 4.480 4.640 0.000 0.000 0.205 86 D C 1.504 177.843 176.300 0.066 0.000 0.970 86 D CA 0.797 54.817 54.000 0.034 0.000 0.851 86 D CB -0.259 40.531 40.800 -0.016 0.000 0.943 86 D HN 0.258 nan 8.370 nan 0.000 0.488 87 F N 0.502 120.427 119.950 -0.042 0.000 2.216 87 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 87 F C 1.810 177.566 175.800 -0.073 0.000 1.085 87 F CA 1.125 59.068 58.000 -0.095 0.000 1.326 87 F CB -0.275 38.605 39.000 -0.200 0.000 1.027 87 F HN -0.099 nan 8.300 nan 0.000 0.497 88 Y N 0.309 120.605 120.300 -0.006 0.000 2.333 88 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 88 Y C 2.494 178.312 175.900 -0.137 0.000 1.144 88 Y CA 1.828 59.891 58.100 -0.062 0.000 1.228 88 Y CB -0.938 37.531 38.460 0.015 0.000 0.985 88 Y HN 0.046 nan 8.280 nan 0.000 0.542 89 T N -0.750 113.803 114.554 -0.002 0.000 2.818 89 T HA -0.102 4.248 4.350 0.000 0.000 0.246 89 T C 1.288 175.913 174.700 -0.124 0.000 1.036 89 T CA 1.442 63.515 62.100 -0.045 0.000 1.160 89 T CB -0.352 68.504 68.868 -0.019 0.000 0.869 89 T HN 0.456 nan 8.240 nan 0.000 0.419 90 D N 0.341 120.646 120.400 -0.159 0.000 2.305 90 D HA 0.010 4.650 4.640 0.000 0.000 0.206 90 D C 0.384 176.522 176.300 -0.269 0.000 0.974 90 D CA -0.012 53.891 54.000 -0.162 0.000 0.871 90 D CB -0.167 40.575 40.800 -0.097 0.000 0.947 90 D HN -0.032 nan 8.370 nan 0.000 0.516 91 R N 0.617 120.782 120.500 -0.559 0.000 3.267 91 R HA -0.147 4.193 4.340 0.000 0.000 0.254 91 R C -0.964 175.112 176.300 -0.373 0.000 0.993 91 R CA 0.652 56.200 56.100 -0.921 0.000 0.670 91 R CB -2.859 27.102 30.300 -0.565 0.000 1.125 91 R HN 0.460 nan 8.270 nan 0.000 0.434 92 D N 0.251 120.579 120.400 -0.121 0.000 2.456 92 D HA 0.173 4.813 4.640 0.000 0.000 0.219 92 D C 0.703 177.186 176.300 0.305 0.000 1.126 92 D CA -0.080 53.981 54.000 0.102 0.000 0.890 92 D CB 0.753 41.588 40.800 0.058 0.000 1.025 92 D HN 0.094 nan 8.370 nan 0.000 0.511 93 T N 2.184 116.937 114.554 0.331 0.000 2.803 93 T HA -0.138 4.212 4.350 0.000 0.000 0.269 93 T C 1.206 176.033 174.700 0.212 0.000 1.052 93 T CA 0.881 63.178 62.100 0.328 0.000 1.136 93 T CB 0.212 69.296 68.868 0.359 0.000 0.864 93 T HN 0.452 nan 8.240 nan 0.000 0.467 94 D N 0.635 121.138 120.400 0.171 0.000 2.144 94 D HA -0.035 4.605 4.640 0.000 0.000 0.200 94 D C 2.232 178.621 176.300 0.147 0.000 0.978 94 D CA 0.761 54.848 54.000 0.146 0.000 0.833 94 D CB -0.111 40.745 40.800 0.093 0.000 0.961 94 D HN 0.240 nan 8.370 nan 0.000 0.470 95 V N 1.358 121.342 119.914 0.116 0.000 2.427 95 V HA -0.188 3.932 4.120 0.000 0.000 0.248 95 V C 2.421 178.584 176.094 0.116 0.000 1.051 95 V CA 0.864 63.231 62.300 0.111 0.000 1.048 95 V CB -0.308 31.551 31.823 0.061 0.000 0.666 95 V HN 0.112 nan 8.190 nan 0.000 0.456 96 L N 0.754 121.987 121.223 0.016 0.000 2.056 96 L HA -0.071 4.269 4.340 0.000 0.000 0.207 96 L C 2.175 179.065 176.870 0.034 0.000 1.078 96 L CA 1.866 56.596 54.840 -0.182 0.000 0.749 96 L CB -0.945 40.706 42.059 -0.679 0.000 0.901 96 L HN 0.278 nan 8.230 nan 0.000 0.433 97 N N -0.790 118.018 118.700 0.180 0.000 2.120 97 N HA -0.221 4.519 4.740 0.000 0.000 0.188 97 N C 1.822 177.512 175.510 0.301 0.000 1.024 97 N CA 1.572 54.825 53.050 0.338 0.000 0.852 97 N CB -0.546 38.144 38.487 0.338 0.000 1.003 97 N HN 0.418 nan 8.380 nan 0.000 0.424 98 F N 0.910 120.940 119.950 0.134 0.000 2.171 98 F HA -0.116 4.411 4.527 0.000 0.000 0.300 98 F C 2.140 177.994 175.800 0.090 0.000 1.090 98 F CA 0.774 58.836 58.000 0.102 0.000 1.293 98 F CB -0.447 38.601 39.000 0.080 0.000 1.013 98 F HN -0.055 nan 8.300 nan 0.000 0.486 99 F N 0.033 119.954 119.950 -0.048 0.000 2.095 99 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 99 F C 1.929 177.564 175.800 -0.275 0.000 1.104 99 F CA 1.832 59.691 58.000 -0.236 0.000 1.232 99 F CB -1.042 37.752 39.000 -0.344 0.000 0.987 99 F HN -0.015 nan 8.300 nan 0.000 0.475 100 F N -0.135 119.712 119.950 -0.172 0.000 2.259 100 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 100 F C 2.253 177.921 175.800 -0.220 0.000 1.088 100 F CA 0.589 58.448 58.000 -0.235 0.000 1.358 100 F CB -0.406 38.608 39.000 0.024 0.000 1.040 100 F HN -0.032 nan 8.300 nan 0.000 0.505 101 L N -0.874 120.336 121.223 -0.021 0.000 2.083 101 L HA -0.237 4.103 4.340 0.000 0.000 0.209 101 L C 2.407 179.142 176.870 -0.226 0.000 1.083 101 L CA 1.183 55.964 54.840 -0.099 0.000 0.752 101 L CB -0.504 41.492 42.059 -0.104 0.000 0.899 101 L HN 0.057 nan 8.230 nan 0.000 0.433 102 S N -0.246 115.222 115.700 -0.388 0.000 2.387 102 S HA -0.058 4.412 4.470 0.000 0.000 0.226 102 S C 1.886 176.313 174.600 -0.288 0.000 1.026 102 S CA 0.967 58.941 58.200 -0.377 0.000 0.972 102 S CB -0.137 62.784 63.200 -0.465 0.000 0.814 102 S HN 0.289 nan 8.310 nan 0.000 0.477 103 I N 1.842 122.202 120.570 -0.350 0.000 2.353 103 I HA -0.150 4.020 4.170 0.000 0.000 0.248 103 I C 1.761 177.744 176.117 -0.223 0.000 1.119 103 I CA 0.998 62.117 61.300 -0.301 0.000 1.417 103 I CB -0.314 37.458 38.000 -0.379 0.000 1.078 103 I HN 0.124 nan 8.210 nan 0.000 0.421 104 D N 0.370 120.672 120.400 -0.163 0.000 2.178 104 D HA -0.193 4.447 4.640 0.000 0.000 0.202 104 D C 2.093 178.332 176.300 -0.101 0.000 0.974 104 D CA 0.908 54.839 54.000 -0.114 0.000 0.841 104 D CB -0.194 40.574 40.800 -0.053 0.000 0.953 104 D HN 0.395 nan 8.370 nan 0.000 0.478 105 Q N 0.401 120.136 119.800 -0.108 0.000 2.084 105 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 105 Q C 2.207 178.164 176.000 -0.072 0.000 0.978 105 Q CA 1.764 57.518 55.803 -0.083 0.000 0.844 105 Q CB 0.117 28.799 28.738 -0.094 0.000 0.898 105 Q HN 0.324 nan 8.270 nan 0.000 0.426 106 S N -0.265 115.382 115.700 -0.089 0.000 2.368 106 S HA -0.123 4.347 4.470 0.000 0.000 0.224 106 S C 0.824 175.398 174.600 -0.044 0.000 1.029 106 S CA 1.246 59.410 58.200 -0.061 0.000 0.988 106 S CB 0.103 63.264 63.200 -0.064 0.000 0.838 106 S HN 0.224 nan 8.310 nan 0.000 0.462 107 D N 1.735 122.089 120.400 -0.077 0.000 2.502 107 D HA 0.445 5.085 4.640 0.000 0.000 0.301 107 D C -2.274 173.983 176.300 -0.072 0.000 1.202 107 D CA -2.427 51.551 54.000 -0.037 0.000 0.878 107 D CB 1.290 42.092 40.800 0.004 0.000 1.062 107 D HN 0.058 nan 8.370 nan 0.000 0.499 108 P HA -0.124 nan 4.420 nan 0.000 0.217 108 P C 1.460 178.715 177.300 -0.075 0.000 1.150 108 P CA 0.927 63.990 63.100 -0.061 0.000 0.832 108 P CB 0.193 31.869 31.700 -0.040 0.000 0.787 109 S N -1.583 114.031 115.700 -0.145 0.000 2.423 109 S HA -0.153 4.317 4.470 0.000 0.000 0.231 109 S C 1.008 175.460 174.600 -0.246 0.000 1.014 109 S CA 0.816 58.892 58.200 -0.208 0.000 0.965 109 S CB -1.514 61.490 63.200 -0.327 0.000 0.785 109 S HN 0.326 nan 8.310 nan 0.000 0.495 110 H N 2.353 121.389 119.070 -0.057 0.000 2.540 110 H HA 0.399 4.955 4.556 0.000 0.000 0.264 110 H C 0.089 175.350 175.328 -0.112 0.000 1.427 110 H CA -0.025 55.933 56.048 -0.149 0.000 1.103 110 H CB 0.033 29.787 29.762 -0.014 0.000 1.572 110 H HN 0.494 nan 8.280 nan 0.000 0.511 111 T N -1.298 113.241 114.554 -0.024 0.000 2.912 111 T HA 0.429 4.779 4.350 0.000 0.000 0.288 111 T C -2.743 171.943 174.700 -0.022 0.000 1.030 111 T CA -2.478 59.608 62.100 -0.025 0.000 1.020 111 T CB 2.564 71.416 68.868 -0.026 0.000 1.056 111 T HN 0.003 nan 8.240 nan 0.000 0.480 112 P HA 0.377 nan 4.420 nan 0.000 0.274 112 P C 0.243 177.531 177.300 -0.019 0.000 1.237 112 P CA -0.283 62.789 63.100 -0.045 0.000 0.793 112 P CB 1.049 32.685 31.700 -0.106 0.000 0.977 113 E N 0.440 120.622 120.200 -0.032 0.000 2.106 113 E HA 0.018 4.368 4.350 0.000 0.000 0.192 113 E C 0.428 177.149 176.600 0.203 0.000 0.984 113 E CA 1.456 57.900 56.400 0.073 0.000 0.806 113 E CB -0.393 29.278 29.700 -0.048 0.000 0.750 113 E HN 0.599 nan 8.360 nan 0.000 0.458 114 F N -1.748 118.193 119.950 -0.016 0.000 2.668 114 F HA 0.631 5.158 4.527 0.000 0.000 0.309 114 F C -1.135 174.652 175.800 -0.021 0.000 1.117 114 F CA -1.531 56.464 58.000 -0.009 0.000 0.951 114 F CB 1.236 40.248 39.000 0.019 0.000 1.323 114 F HN -0.314 nan 8.300 nan 0.000 0.451 115 R N 1.447 122.037 120.500 0.151 0.000 2.808 115 R HA 0.877 5.217 4.340 0.000 0.000 0.272 115 R C -1.938 174.479 176.300 0.195 0.000 0.995 115 R CA -0.904 55.226 56.100 0.051 0.000 0.917 115 R CB 2.581 32.801 30.300 -0.134 0.000 1.217 115 R HN 0.900 nan 8.270 nan 0.000 0.471 116 F N -0.753 119.310 119.950 0.189 0.000 2.668 116 F HA 0.681 5.209 4.527 0.000 0.000 0.309 116 F C -1.924 174.148 175.800 0.454 0.000 1.117 116 F CA -1.431 56.690 58.000 0.202 0.000 0.951 116 F CB 1.501 40.518 39.000 0.027 0.000 1.323 116 F HN 0.279 nan 8.300 nan 0.000 0.451 117 L N 1.907 123.552 121.223 0.703 0.000 2.362 117 L HA 0.810 5.150 4.340 0.000 0.000 0.271 117 L C -0.327 176.877 176.870 0.556 0.000 1.002 117 L CA -0.820 54.369 54.840 0.580 0.000 0.818 117 L CB 2.573 44.900 42.059 0.447 0.000 1.298 117 L HN 0.990 nan 8.230 nan 0.000 0.420 118 T N -2.849 112.042 114.554 0.562 0.000 2.924 118 T HA 0.612 4.962 4.350 0.000 0.000 0.291 118 T C -0.674 174.285 174.700 0.432 0.000 1.045 118 T CA -0.854 61.524 62.100 0.463 0.000 1.015 118 T CB 2.341 71.518 68.868 0.514 0.000 1.103 118 T HN 0.597 nan 8.240 nan 0.000 0.496 119 D N -0.563 120.025 120.400 0.314 0.000 2.541 119 D HA 0.244 4.884 4.640 0.000 0.000 0.276 119 D C 0.967 177.319 176.300 0.088 0.000 1.190 119 D CA -0.518 53.607 54.000 0.208 0.000 1.095 119 D CB -0.122 40.829 40.800 0.251 0.000 1.173 119 D HN 0.614 nan 8.370 nan 0.000 0.604 120 H N -0.906 118.301 119.070 0.228 0.000 2.535 120 H HA 0.137 4.693 4.556 -0.000 0.000 0.273 120 H C 1.400 176.828 175.328 0.167 0.000 0.983 120 H CA 0.576 56.751 56.048 0.213 0.000 1.238 120 H CB 0.562 30.416 29.762 0.153 0.000 1.412 120 H HN 0.328 nan 8.280 nan 0.000 0.562 121 K N 0.270 120.808 120.400 0.230 0.000 2.044 121 K HA 0.113 4.433 4.320 0.000 0.000 0.204 121 K C 1.203 177.879 176.600 0.128 0.000 1.049 121 K CA 0.912 57.292 56.287 0.154 0.000 0.945 121 K CB 0.569 33.141 32.500 0.120 0.000 0.724 121 K HN 0.263 nan 8.250 nan 0.000 0.440 122 G N 0.203 109.085 108.800 0.137 0.000 2.348 122 G HA2 0.265 4.225 3.960 0.000 0.000 0.296 122 G HA3 0.265 4.225 3.960 0.000 0.000 0.296 122 G C -1.400 173.581 174.900 0.135 0.000 1.258 122 G CA -0.991 44.174 45.100 0.109 0.000 0.868 122 G HN -0.003 nan 8.290 nan 0.000 0.488 123 I N 1.677 122.294 120.570 0.079 0.000 2.556 123 I HA 0.210 4.380 4.170 0.000 0.000 0.284 123 I C 1.499 177.694 176.117 0.131 0.000 1.114 123 I CA 0.082 61.450 61.300 0.112 0.000 1.418 123 I CB 1.000 38.966 38.000 -0.057 0.000 1.394 123 I HN 0.556 nan 8.210 nan 0.000 0.552 124 I N 2.847 123.547 120.570 0.218 0.000 4.035 124 I HA 0.345 4.515 4.170 0.000 0.000 0.321 124 I C 0.001 176.341 176.117 0.371 0.000 1.289 124 I CA -0.177 61.259 61.300 0.226 0.000 1.236 124 I CB 0.471 38.578 38.000 0.177 0.000 1.076 124 I HN 0.593 nan 8.210 nan 0.000 0.418 125 W N 3.286 124.683 121.300 0.163 0.000 3.571 125 W HA 0.449 5.109 4.660 0.000 0.000 0.294 125 W C -2.361 174.245 176.519 0.145 0.000 1.257 125 W CA -0.759 56.674 57.345 0.148 0.000 1.206 125 W CB 1.184 30.719 29.460 0.124 0.000 1.325 125 W HN 0.204 nan 8.180 nan 0.000 0.546 126 D N 3.016 122.955 120.400 -0.768 0.000 2.581 126 D HA 0.176 4.816 4.640 0.000 0.000 0.232 126 D C 0.081 175.412 176.300 -1.614 0.000 1.143 126 D CA -0.401 52.982 54.000 -1.027 0.000 0.881 126 D CB 2.038 42.590 40.800 -0.414 0.000 1.500 126 D HN 0.449 nan 8.370 nan 0.000 0.458 127 D N -0.339 119.305 120.400 -1.260 0.000 2.349 127 D HA 0.113 4.753 4.640 0.000 0.000 0.224 127 D C 1.573 177.698 176.300 -0.291 0.000 1.029 127 D CA 0.743 54.324 54.000 -0.699 0.000 0.879 127 D CB -0.227 40.409 40.800 -0.274 0.000 0.906 127 D HN 0.863 nan 8.370 nan 0.000 0.528 128 G N 0.506 109.114 108.800 -0.319 0.000 2.179 128 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 128 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 128 G C 1.143 175.954 174.900 -0.148 0.000 0.977 128 G CA 0.331 45.298 45.100 -0.221 0.000 0.641 128 G HN 0.350 nan 8.290 nan 0.000 0.533 129 N N 0.745 119.410 118.700 -0.060 0.000 2.354 129 N HA 0.173 4.913 4.740 0.000 0.000 0.179 129 N C 2.491 178.060 175.510 0.098 0.000 1.021 129 N CA 1.513 54.615 53.050 0.087 0.000 0.887 129 N CB -0.515 38.118 38.487 0.243 0.000 0.974 129 N HN 0.719 nan 8.380 nan 0.000 0.437 130 A N 0.616 123.326 122.820 -0.184 0.000 1.940 130 A HA -0.232 4.088 4.320 0.000 0.000 0.219 130 A C 2.036 179.508 177.584 -0.188 0.000 1.176 130 A CA 1.793 53.532 52.037 -0.498 0.000 0.631 130 A CB -0.922 17.502 19.000 -0.960 0.000 0.814 130 A HN 0.439 nan 8.150 nan 0.000 0.446 131 H N -1.017 117.882 119.070 -0.285 0.000 2.289 131 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 131 H C 1.566 176.786 175.328 -0.181 0.000 1.091 131 H CA 2.355 58.222 56.048 -0.302 0.000 1.274 131 H CB -0.533 28.950 29.762 -0.464 0.000 1.364 131 H HN 0.526 nan 8.280 nan 0.000 0.490 132 F N -1.277 118.503 119.950 -0.282 0.000 2.502 132 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 132 F C 1.265 176.846 175.800 -0.365 0.000 1.111 132 F CA 0.008 57.775 58.000 -0.389 0.000 1.445 132 F CB -0.014 38.798 39.000 -0.313 0.000 1.081 132 F HN 0.223 nan 8.300 nan 0.000 0.558 133 Y N 0.000 120.306 120.300 0.010 0.000 2.578 133 Y HA 0.110 4.660 4.550 0.000 0.000 0.297 133 Y C 1.978 177.847 175.900 -0.052 0.000 1.176 133 Y CA 0.578 58.679 58.100 0.000 0.000 1.315 133 Y CB -0.340 38.134 38.460 0.024 0.000 1.031 133 Y HN 0.161 nan 8.280 nan 0.000 0.524 134 G N -0.367 108.427 108.800 -0.009 0.000 2.179 134 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 134 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 134 G C 0.033 174.896 174.900 -0.062 0.000 0.977 134 G CA 0.228 45.298 45.100 -0.051 0.000 0.641 134 G HN 0.119 nan 8.290 nan 0.000 0.533 135 V N 2.906 122.769 119.914 -0.085 0.000 2.287 135 V HA 0.288 4.408 4.120 0.000 0.000 0.246 135 V C 0.990 176.965 176.094 -0.198 0.000 1.165 135 V CA -0.129 62.074 62.300 -0.161 0.000 1.088 135 V CB -0.704 30.943 31.823 -0.293 0.000 1.242 135 V HN 0.685 nan 8.190 nan 0.000 0.497 136 N N 2.410 121.030 118.700 -0.134 0.000 2.294 136 N HA 0.087 4.827 4.740 0.000 0.000 0.248 136 N C 0.675 176.087 175.510 -0.164 0.000 1.300 136 N CA -0.451 52.531 53.050 -0.113 0.000 0.925 136 N CB 0.494 38.941 38.487 -0.067 0.000 1.188 136 N HN 0.221 nan 8.380 nan 0.000 0.512 137 D N -0.642 119.668 120.400 -0.150 0.000 2.144 137 D HA -0.072 4.568 4.640 0.000 0.000 0.199 137 D C 1.724 177.918 176.300 -0.175 0.000 0.984 137 D CA 0.948 54.838 54.000 -0.184 0.000 0.834 137 D CB -0.176 40.535 40.800 -0.150 0.000 0.955 137 D HN 0.451 nan 8.370 nan 0.000 0.465 138 L N 0.248 121.394 121.223 -0.129 0.000 2.093 138 L HA -0.068 4.272 4.340 0.000 0.000 0.208 138 L C 2.375 179.171 176.870 -0.124 0.000 1.085 138 L CA 0.619 55.392 54.840 -0.112 0.000 0.755 138 L CB -0.206 41.806 42.059 -0.078 0.000 0.904 138 L HN 0.034 nan 8.230 nan 0.000 0.435 139 I N -0.452 120.040 120.570 -0.129 0.000 2.353 139 I HA -0.280 3.890 4.170 0.000 0.000 0.248 139 I C 2.417 178.432 176.117 -0.168 0.000 1.119 139 I CA 1.025 62.252 61.300 -0.121 0.000 1.417 139 I CB -0.144 37.796 38.000 -0.099 0.000 1.078 139 I HN 0.218 nan 8.210 nan 0.000 0.421 140 L N 0.425 121.490 121.223 -0.264 0.000 2.012 140 L HA -0.256 4.084 4.340 0.000 0.000 0.210 140 L C 2.206 178.801 176.870 -0.458 0.000 1.073 140 L CA 1.381 55.948 54.840 -0.455 0.000 0.748 140 L CB -0.683 40.999 42.059 -0.629 0.000 0.891 140 L HN 0.270 nan 8.230 nan 0.000 0.431 141 D N -0.869 119.341 120.400 -0.317 0.000 2.123 141 D HA -0.196 4.444 4.640 0.000 0.000 0.196 141 D C 2.346 178.550 176.300 -0.159 0.000 0.992 141 D CA 1.585 55.450 54.000 -0.225 0.000 0.833 141 D CB -0.099 40.613 40.800 -0.147 0.000 0.954 141 D HN 0.147 nan 8.370 nan 0.000 0.455 142 S N -0.326 115.295 115.700 -0.131 0.000 2.368 142 S HA -0.049 4.421 4.470 0.000 0.000 0.224 142 S C 2.121 176.678 174.600 -0.072 0.000 1.029 142 S CA 0.447 58.597 58.200 -0.084 0.000 0.988 142 S CB -0.219 62.941 63.200 -0.067 0.000 0.838 142 S HN 0.176 nan 8.310 nan 0.000 0.462 143 L N 1.009 122.186 121.223 -0.076 0.000 2.083 143 L HA -0.095 4.245 4.340 0.000 0.000 0.209 143 L C 2.934 179.802 176.870 -0.004 0.000 1.083 143 L CA 1.303 56.141 54.840 -0.003 0.000 0.752 143 L CB -0.725 41.389 42.059 0.092 0.000 0.899 143 L HN 0.418 nan 8.230 nan 0.000 0.433 144 A N -0.004 122.747 122.820 -0.116 0.000 1.930 144 A HA -0.231 4.090 4.320 0.000 0.000 0.217 144 A C 2.167 179.753 177.584 0.004 0.000 1.175 144 A CA 1.850 53.787 52.037 -0.167 0.000 0.627 144 A CB -0.710 18.159 19.000 -0.218 0.000 0.815 144 A HN 0.544 nan 8.150 nan 0.000 0.443 145 N N -0.328 118.351 118.700 -0.035 0.000 2.216 145 N HA -0.124 4.616 4.740 0.000 0.000 0.183 145 N C 1.878 177.355 175.510 -0.056 0.000 1.017 145 N CA 0.988 54.018 53.050 -0.032 0.000 0.861 145 N CB -0.132 38.335 38.487 -0.033 0.000 0.986 145 N HN 0.498 nan 8.380 nan 0.000 0.428 146 R N -0.009 120.450 120.500 -0.067 0.000 2.115 146 R HA 0.093 4.433 4.340 0.000 0.000 0.226 146 R C 0.477 176.613 176.300 -0.274 0.000 1.100 146 R CA 0.423 56.462 56.100 -0.102 0.000 0.980 146 R CB 0.183 30.441 30.300 -0.070 0.000 0.875 146 R HN 0.006 nan 8.270 nan 0.000 0.445 147 V N 2.332 122.053 119.914 -0.322 0.000 2.267 147 V HA 0.010 4.130 4.120 0.000 0.000 0.254 147 V C 0.908 176.821 176.094 -0.302 0.000 1.144 147 V CA 0.258 62.172 62.300 -0.642 0.000 0.992 147 V CB 0.818 32.480 31.823 -0.269 0.000 1.199 147 V HN 0.298 nan 8.190 nan 0.000 0.493 148 S N 2.614 118.160 115.700 -0.257 0.000 2.524 148 S HA 0.333 4.803 4.470 0.000 0.000 0.215 148 S C 0.100 174.437 174.600 -0.438 0.000 0.986 148 S CA -0.144 57.866 58.200 -0.316 0.000 0.911 148 S CB 0.009 62.996 63.200 -0.355 0.000 0.805 148 S HN 0.386 nan 8.310 nan 0.000 0.501 149 F N 1.657 121.664 119.950 0.095 0.000 2.522 149 F HA 0.620 5.147 4.527 0.000 0.000 0.324 149 F C 0.587 176.402 175.800 0.025 0.000 1.077 149 F CA -0.974 57.071 58.000 0.075 0.000 0.944 149 F CB 2.053 41.130 39.000 0.128 0.000 1.175 149 F HN -0.075 nan 8.300 nan 0.000 0.468 150 S N 1.092 116.897 115.700 0.175 0.000 2.672 150 S HA 0.242 4.712 4.470 0.000 0.000 0.276 150 S C 0.033 174.646 174.600 0.022 0.000 1.207 150 S CA -0.723 57.498 58.200 0.036 0.000 1.002 150 S CB 0.649 63.884 63.200 0.058 0.000 0.998 150 S HN 0.789 nan 8.310 nan 0.000 0.542 151 N N 0.954 119.605 118.700 -0.082 0.000 2.782 151 N HA -0.164 4.576 4.740 0.000 0.000 0.251 151 N C -1.118 174.311 175.510 -0.136 0.000 1.101 151 N CA 0.658 53.630 53.050 -0.131 0.000 0.764 151 N CB -1.479 36.956 38.487 -0.086 0.000 1.122 151 N HN 0.587 nan 8.380 nan 0.000 0.561 152 N N -0.561 118.072 118.700 -0.111 0.000 2.336 152 N HA 0.196 4.936 4.740 0.000 0.000 0.290 152 N C -0.558 174.938 175.510 -0.022 0.000 1.058 152 N CA -0.399 52.601 53.050 -0.084 0.000 0.865 152 N CB 0.945 39.393 38.487 -0.065 0.000 1.581 152 N HN 0.070 nan 8.380 nan 0.000 0.480 153 W N 1.427 122.767 121.300 0.067 0.000 2.181 153 W HA 0.172 4.832 4.660 -0.000 0.000 0.335 153 W C -0.068 176.506 176.519 0.092 0.000 1.310 153 W CA -0.037 57.378 57.345 0.117 0.000 1.226 153 W CB 0.326 29.809 29.460 0.039 0.000 1.155 153 W HN 0.382 nan 8.180 nan 0.000 0.565 154 Y N 2.242 122.765 120.300 0.372 0.000 2.364 154 Y HA 0.202 4.752 4.550 0.000 0.000 0.340 154 Y C -0.422 175.652 175.900 0.291 0.000 0.975 154 Y CA -1.504 56.759 58.100 0.272 0.000 1.089 154 Y CB 0.843 39.428 38.460 0.209 0.000 1.192 154 Y HN 0.273 nan 8.280 nan 0.000 0.454 155 Y N 4.865 125.313 120.300 0.246 0.000 2.365 155 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 155 Y C -0.974 175.043 175.900 0.196 0.000 1.016 155 Y CA -1.127 57.080 58.100 0.178 0.000 1.196 155 Y CB 0.175 38.697 38.460 0.103 0.000 1.167 155 Y HN 0.483 nan 8.280 nan 0.000 0.509 156 I N 6.581 126.921 120.570 -0.385 0.000 2.466 156 I HA 0.235 4.405 4.170 0.000 0.000 0.289 156 I C -0.955 174.844 176.117 -0.529 0.000 1.026 156 I CA -0.876 60.212 61.300 -0.353 0.000 1.078 156 I CB 1.716 39.677 38.000 -0.065 0.000 1.249 156 I HN 0.565 nan 8.210 nan 0.000 0.429 157 N N 6.542 124.944 118.700 -0.495 0.000 2.518 157 N HA 0.478 5.218 4.740 0.000 0.000 0.254 157 N C -1.816 173.543 175.510 -0.253 0.000 0.979 157 N CA -0.300 52.500 53.050 -0.416 0.000 0.930 157 N CB 1.840 40.148 38.487 -0.299 0.000 1.152 157 N HN 0.389 nan 8.380 nan 0.000 0.505 158 V N 4.167 123.948 119.914 -0.222 0.000 2.709 158 V HA 0.542 4.662 4.120 0.000 0.000 0.308 158 V C -0.426 175.603 176.094 -0.109 0.000 1.062 158 V CA -0.895 61.330 62.300 -0.126 0.000 0.901 158 V CB 1.815 33.590 31.823 -0.079 0.000 1.003 158 V HN 0.729 nan 8.190 nan 0.000 0.425 159 M N 5.916 125.472 119.600 -0.072 0.000 2.242 159 M HA 0.571 5.051 4.480 0.000 0.000 0.344 159 M C 0.153 176.432 176.300 -0.035 0.000 1.140 159 M CA 0.810 56.081 55.300 -0.047 0.000 1.160 159 M CB 1.035 33.617 32.600 -0.029 0.000 1.491 159 M HN 0.979 nan 8.290 nan 0.000 0.459 160 T N -0.125 114.415 114.554 -0.022 0.000 2.831 160 T HA 0.519 4.869 4.350 0.000 0.000 0.287 160 T C 0.738 175.430 174.700 -0.014 0.000 1.070 160 T CA -0.192 61.896 62.100 -0.020 0.000 1.010 160 T CB 0.747 69.607 68.868 -0.013 0.000 1.264 160 T HN 0.719 nan 8.240 nan 0.000 0.532 161 S N 0.222 115.912 115.700 -0.018 0.000 2.474 161 S HA -0.041 4.429 4.470 0.000 0.000 0.235 161 S C 1.530 176.125 174.600 -0.009 0.000 0.997 161 S CA 0.929 59.120 58.200 -0.014 0.000 0.949 161 S CB -1.098 62.091 63.200 -0.018 0.000 0.766 161 S HN 0.889 nan 8.310 nan 0.000 0.517 162 I N -2.917 117.649 120.570 -0.006 0.000 3.936 162 I HA 0.685 4.855 4.170 0.000 0.000 0.330 162 I C 0.572 176.700 176.117 0.019 0.000 1.509 162 I CA -0.275 61.025 61.300 0.001 0.000 1.126 162 I CB 0.238 38.232 38.000 -0.009 0.000 1.115 162 I HN 0.330 nan 8.210 nan 0.000 0.424 163 G N 1.554 110.367 108.800 0.021 0.000 2.381 163 G HA2 -0.020 3.940 3.960 0.000 0.000 0.672 163 G HA3 -0.020 3.940 3.960 0.000 0.000 0.672 163 G C -0.534 174.385 174.900 0.031 0.000 1.324 163 G CA -0.407 44.715 45.100 0.036 0.000 0.975 163 G HN 0.592 nan 8.290 nan 0.000 0.593 164 S N 0.318 116.039 115.700 0.036 0.000 2.549 164 S HA 0.645 5.115 4.470 0.000 0.000 0.283 164 S C 0.139 174.725 174.600 -0.024 0.000 1.320 164 S CA -0.252 57.929 58.200 -0.032 0.000 1.058 164 S CB 1.287 64.473 63.200 -0.024 0.000 0.882 164 S HN 0.750 nan 8.310 nan 0.000 0.498 165 R N 2.331 122.757 120.500 -0.124 0.000 2.439 165 R HA 0.314 4.654 4.340 0.000 0.000 0.310 165 R C -0.794 175.400 176.300 -0.178 0.000 0.955 165 R CA -0.390 55.693 56.100 -0.029 0.000 0.853 165 R CB 0.961 31.288 30.300 0.046 0.000 1.171 165 R HN 0.788 nan 8.270 nan 0.000 0.449 166 H N 4.296 123.423 119.070 0.096 0.000 2.597 166 H HA 0.416 4.972 4.556 0.000 0.000 0.303 166 H C 0.118 175.535 175.328 0.147 0.000 1.057 166 H CA -0.195 55.924 56.048 0.119 0.000 1.261 166 H CB 1.432 31.333 29.762 0.232 0.000 1.397 166 H HN 0.261 nan 8.280 nan 0.000 0.461 167 M N 3.067 122.767 119.600 0.167 0.000 2.572 167 M HA 0.305 4.785 4.480 0.000 0.000 0.299 167 M C -1.075 175.358 176.300 0.221 0.000 1.205 167 M CA -1.094 54.306 55.300 0.166 0.000 0.876 167 M CB 2.734 35.401 32.600 0.111 0.000 1.728 167 M HN 0.215 nan 8.290 nan 0.000 0.458 168 L N 2.267 123.620 121.223 0.217 0.000 2.313 168 L HA 0.708 5.048 4.340 0.000 0.000 0.283 168 L C -0.978 176.153 176.870 0.434 0.000 1.013 168 L CA -0.388 54.605 54.840 0.255 0.000 0.816 168 L CB 1.879 43.867 42.059 -0.119 0.000 1.236 168 L HN 0.411 nan 8.230 nan 0.000 0.419 169 V N 4.006 124.251 119.914 0.551 0.000 2.789 169 V HA 0.750 4.870 4.120 0.000 0.000 0.311 169 V C -0.466 175.876 176.094 0.413 0.000 1.073 169 V CA -0.831 61.732 62.300 0.437 0.000 0.921 169 V CB 2.111 34.106 31.823 0.287 0.000 1.009 169 V HN 0.835 nan 8.190 nan 0.000 0.426 170 R N 3.319 123.888 120.500 0.115 0.000 2.774 170 R HA 0.854 5.194 4.340 0.000 0.000 0.272 170 R C -1.164 175.008 176.300 -0.214 0.000 1.000 170 R CA -1.082 54.950 56.100 -0.115 0.000 0.906 170 R CB 2.593 32.543 30.300 -0.583 0.000 1.227 170 R HN 0.812 nan 8.270 nan 0.000 0.468 171 R N 0.732 121.016 120.500 -0.360 0.000 2.807 171 R HA 0.743 5.083 4.340 0.000 0.000 0.276 171 R C -1.424 174.691 176.300 -0.309 0.000 0.979 171 R CA -0.980 54.771 56.100 -0.583 0.000 0.928 171 R CB 2.335 31.824 30.300 -1.352 0.000 1.191 171 R HN 0.309 nan 8.270 nan 0.000 0.471 172 V N 1.896 121.661 119.914 -0.247 0.000 2.789 172 V HA 0.497 4.617 4.120 0.000 0.000 0.311 172 V C -2.326 173.780 176.094 0.021 0.000 1.073 172 V CA -2.219 59.972 62.300 -0.181 0.000 0.921 172 V CB 2.274 33.828 31.823 -0.448 0.000 1.009 172 V HN 0.835 nan 8.190 nan 0.000 0.426 173 P HA 0.250 nan 4.420 nan 0.000 0.271 173 P C -0.961 176.214 177.300 -0.208 0.000 1.216 173 P CA -0.122 62.867 63.100 -0.184 0.000 0.776 173 P CB 0.815 32.431 31.700 -0.140 0.000 0.881 174 I N 4.193 124.581 120.570 -0.304 0.000 2.312 174 I HA 0.267 4.437 4.170 0.000 0.000 0.291 174 I C 0.719 176.659 176.117 -0.296 0.000 1.031 174 I CA -0.403 60.746 61.300 -0.251 0.000 1.293 174 I CB -0.053 37.777 38.000 -0.285 0.000 1.403 174 I HN 0.229 nan 8.210 nan 0.000 0.484 175 L N 4.945 126.051 121.223 -0.195 0.000 2.334 175 L HA 0.426 4.766 4.340 0.000 0.000 0.272 175 L C 0.266 177.053 176.870 -0.137 0.000 1.020 175 L CA -0.829 53.915 54.840 -0.161 0.000 0.812 175 L CB 1.808 43.802 42.059 -0.109 0.000 1.264 175 L HN 0.447 nan 8.230 nan 0.000 0.439 176 D N 2.890 123.219 120.400 -0.119 0.000 2.339 176 D HA 0.179 4.819 4.640 0.000 0.000 0.241 176 D C -1.822 174.439 176.300 -0.065 0.000 1.183 176 D CA -1.780 52.168 54.000 -0.087 0.000 0.859 176 D CB 1.872 42.626 40.800 -0.077 0.000 1.067 176 D HN 0.188 nan 8.370 nan 0.000 0.484 177 P HA -0.125 nan 4.420 nan 0.000 0.221 177 P C 1.242 178.521 177.300 -0.035 0.000 1.145 177 P CA 0.892 63.966 63.100 -0.043 0.000 0.795 177 P CB 0.265 31.943 31.700 -0.038 0.000 0.775 178 S N -1.810 113.869 115.700 -0.034 0.000 2.421 178 S HA -0.056 4.414 4.470 0.000 0.000 0.224 178 S C 1.846 176.430 174.600 -0.026 0.000 1.035 178 S CA 1.425 59.609 58.200 -0.027 0.000 0.953 178 S CB -1.564 61.621 63.200 -0.025 0.000 0.810 178 S HN 0.255 nan 8.310 nan 0.000 0.497 179 T N -3.341 111.194 114.554 -0.031 0.000 3.015 179 T HA 0.507 4.857 4.350 0.000 0.000 0.250 179 T C 1.690 176.372 174.700 -0.030 0.000 1.057 179 T CA 0.819 62.903 62.100 -0.028 0.000 1.066 179 T CB -0.103 68.747 68.868 -0.029 0.000 0.959 179 T HN 1.251 nan 8.240 nan 0.000 0.488 180 G N 1.449 110.226 108.800 -0.037 0.000 2.176 180 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 180 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 180 G C -0.156 174.716 174.900 -0.047 0.000 0.979 180 G CA 0.227 45.304 45.100 -0.039 0.000 0.641 180 G HN 0.849 nan 8.290 nan 0.000 0.530 181 E N 0.452 120.621 120.200 -0.052 0.000 2.415 181 E HA 0.334 4.684 4.350 0.000 0.000 0.263 181 E C 0.380 176.926 176.600 -0.089 0.000 0.995 181 E CA -0.282 56.085 56.400 -0.055 0.000 0.915 181 E CB 0.565 30.233 29.700 -0.052 0.000 0.951 181 E HN 0.161 nan 8.360 nan 0.000 0.449 182 V N 7.557 127.428 119.914 -0.072 0.000 2.372 182 V HA 0.019 4.139 4.120 0.000 0.000 0.261 182 V C 1.227 177.240 176.094 -0.136 0.000 1.055 182 V CA -0.021 62.190 62.300 -0.149 0.000 0.930 182 V CB 0.743 32.492 31.823 -0.122 0.000 1.031 182 V HN 0.771 nan 8.190 nan 0.000 0.479 183 L N 4.057 125.073 121.223 -0.346 0.000 2.240 183 L HA 0.338 4.678 4.340 0.000 0.000 0.211 183 L C 1.279 177.812 176.870 -0.561 0.000 1.106 183 L CA 1.206 55.774 54.840 -0.453 0.000 0.793 183 L CB -0.248 41.326 42.059 -0.808 0.000 0.927 183 L HN 0.866 nan 8.230 nan 0.000 0.446 184 G N -1.406 106.968 108.800 -0.710 0.000 2.367 184 G HA2 0.251 4.211 3.960 0.000 0.000 0.272 184 G HA3 0.251 4.211 3.960 0.000 0.000 0.272 184 G C -1.836 172.603 174.900 -0.768 0.000 1.271 184 G CA -0.807 43.917 45.100 -0.626 0.000 0.893 184 G HN -0.157 nan 8.290 nan 0.000 0.485 185 F N 0.258 120.292 119.950 0.140 0.000 2.576 185 F HA 0.748 5.275 4.527 -0.000 0.000 0.313 185 F C 0.443 176.386 175.800 0.239 0.000 1.078 185 F CA -0.720 57.342 58.000 0.104 0.000 0.921 185 F CB 2.678 41.696 39.000 0.030 0.000 1.232 185 F HN 0.478 nan 8.300 nan 0.000 0.459 186 S N 2.346 118.217 115.700 0.285 0.000 2.437 186 S HA 0.707 5.178 4.470 0.000 0.000 0.305 186 S C -1.228 173.465 174.600 0.155 0.000 1.109 186 S CA -0.342 58.050 58.200 0.319 0.000 1.099 186 S CB 0.093 63.514 63.200 0.367 0.000 1.004 186 S HN 0.378 nan 8.310 nan 0.000 0.475 187 F N 3.750 123.591 119.950 -0.181 0.000 2.443 187 F HA 0.540 5.067 4.527 0.000 0.000 0.335 187 F C 0.446 175.959 175.800 -0.479 0.000 1.104 187 F CA -0.833 56.899 58.000 -0.447 0.000 1.013 187 F CB 1.701 39.941 39.000 -1.267 0.000 1.136 187 F HN 0.481 nan 8.300 nan 0.000 0.470 188 N N 1.492 119.990 118.700 -0.337 0.000 2.314 188 N HA 0.732 5.472 4.740 0.000 0.000 0.294 188 N C -1.381 174.027 175.510 -0.170 0.000 1.029 188 N CA -0.630 52.196 53.050 -0.374 0.000 0.845 188 N CB 2.038 40.181 38.487 -0.573 0.000 1.321 188 N HN 0.657 nan 8.380 nan 0.000 0.481 189 A N 1.501 124.106 122.820 -0.359 0.000 2.343 189 A HA 0.632 4.952 4.320 0.000 0.000 0.308 189 A C -0.890 176.498 177.584 -0.327 0.000 1.092 189 A CA -0.581 51.194 52.037 -0.436 0.000 0.751 189 A CB 0.834 19.093 19.000 -1.235 0.000 1.203 189 A HN 0.394 nan 8.150 nan 0.000 0.452 190 V N 3.098 122.985 119.914 -0.044 0.000 2.394 190 V HA 0.334 4.454 4.120 0.000 0.000 0.282 190 V C -0.115 175.980 176.094 0.002 0.000 1.031 190 V CA -0.442 61.859 62.300 0.001 0.000 0.881 190 V CB 1.449 33.356 31.823 0.139 0.000 0.982 190 V HN 0.617 nan 8.190 nan 0.000 0.451 191 V N 6.912 126.796 119.914 -0.051 0.000 2.364 191 V HA 0.263 4.384 4.120 0.000 0.000 0.272 191 V C 0.933 177.084 176.094 0.095 0.000 1.036 191 V CA -0.176 62.116 62.300 -0.012 0.000 0.880 191 V CB 1.313 32.983 31.823 -0.255 0.000 0.991 191 V HN 0.763 nan 8.190 nan 0.000 0.460 192 L N 2.316 123.641 121.223 0.169 0.000 2.179 192 L HA 0.059 4.399 4.340 0.000 0.000 0.208 192 L C 0.529 177.498 176.870 0.164 0.000 1.096 192 L CA 0.577 55.525 54.840 0.179 0.000 0.779 192 L CB -0.182 42.016 42.059 0.231 0.000 0.922 192 L HN 0.651 nan 8.230 nan 0.000 0.443 193 D N 1.461 121.983 120.400 0.203 0.000 2.434 193 D HA -0.006 4.634 4.640 0.000 0.000 0.252 193 D C 0.252 176.663 176.300 0.186 0.000 1.185 193 D CA 0.173 54.291 54.000 0.197 0.000 0.886 193 D CB -0.024 40.923 40.800 0.244 0.000 1.148 193 D HN 0.077 nan 8.370 nan 0.000 0.483 194 N N 1.863 120.647 118.700 0.141 0.000 2.716 194 N HA -0.239 4.501 4.740 0.000 0.000 0.250 194 N C -0.715 174.900 175.510 0.174 0.000 1.033 194 N CA 0.331 53.465 53.050 0.141 0.000 0.727 194 N CB -0.999 37.569 38.487 0.134 0.000 0.950 194 N HN 0.501 nan 8.380 nan 0.000 0.541 195 N N 0.600 119.388 118.700 0.146 0.000 2.605 195 N HA 0.038 4.778 4.740 0.000 0.000 0.258 195 N C 0.969 176.553 175.510 0.123 0.000 1.156 195 N CA -0.179 52.956 53.050 0.142 0.000 1.008 195 N CB -0.282 38.253 38.487 0.079 0.000 1.354 195 N HN 0.229 nan 8.380 nan 0.000 0.509 196 F N 3.814 123.782 119.950 0.031 0.000 2.043 196 F HA -0.299 4.228 4.527 0.000 0.000 0.297 196 F C 2.088 177.883 175.800 -0.009 0.000 1.121 196 F CA 2.255 60.261 58.000 0.010 0.000 1.199 196 F CB -0.191 38.816 39.000 0.012 0.000 0.968 196 F HN 0.538 nan 8.300 nan 0.000 0.478 197 A N -0.026 122.918 122.820 0.206 0.000 1.908 197 A HA -0.194 4.126 4.320 0.000 0.000 0.218 197 A C 2.070 179.603 177.584 -0.085 0.000 1.181 197 A CA 1.855 53.937 52.037 0.076 0.000 0.627 197 A CB -1.234 17.836 19.000 0.116 0.000 0.818 197 A HN 0.534 nan 8.150 nan 0.000 0.445 198 L N -1.114 120.036 121.223 -0.122 0.000 2.072 198 L HA -0.085 4.255 4.340 0.000 0.000 0.205 198 L C 2.264 179.022 176.870 -0.186 0.000 1.079 198 L CA 1.897 56.586 54.840 -0.253 0.000 0.752 198 L CB -0.544 41.315 42.059 -0.333 0.000 0.906 198 L HN 0.271 nan 8.230 nan 0.000 0.436 199 M N -0.621 118.889 119.600 -0.151 0.000 2.159 199 M HA -0.158 4.322 4.480 0.000 0.000 0.263 199 M C 2.231 178.423 176.300 -0.180 0.000 1.063 199 M CA 1.457 56.673 55.300 -0.141 0.000 1.110 199 M CB -1.368 31.149 32.600 -0.137 0.000 1.374 199 M HN 0.329 nan 8.290 nan 0.000 0.411 200 E N 0.818 120.857 120.200 -0.269 0.000 2.110 200 E HA -0.194 4.156 4.350 0.000 0.000 0.193 200 E C 1.967 178.482 176.600 -0.141 0.000 0.988 200 E CA 1.596 57.841 56.400 -0.258 0.000 0.804 200 E CB -0.151 29.334 29.700 -0.358 0.000 0.745 200 E HN 0.476 nan 8.360 nan 0.000 0.458 201 K N -0.478 119.848 120.400 -0.122 0.000 2.155 201 K HA -0.010 4.310 4.320 0.000 0.000 0.203 201 K C 2.056 178.625 176.600 -0.052 0.000 1.052 201 K CA 0.861 57.102 56.287 -0.078 0.000 0.948 201 K CB -0.073 32.376 32.500 -0.084 0.000 0.728 201 K HN 0.173 nan 8.250 nan 0.000 0.448 202 L N 1.062 122.249 121.223 -0.061 0.000 2.056 202 L HA -0.125 4.215 4.340 0.000 0.000 0.207 202 L C 2.694 179.552 176.870 -0.020 0.000 1.078 202 L CA 1.288 56.115 54.840 -0.021 0.000 0.749 202 L CB -0.392 41.661 42.059 -0.010 0.000 0.901 202 L HN 0.213 nan 8.230 nan 0.000 0.433 203 K N -0.337 120.038 120.400 -0.042 0.000 2.025 203 K HA -0.203 4.117 4.320 0.000 0.000 0.207 203 K C 2.391 178.976 176.600 -0.025 0.000 1.049 203 K CA 1.790 58.056 56.287 -0.035 0.000 0.933 203 K CB -0.116 32.352 32.500 -0.053 0.000 0.714 203 K HN 0.139 nan 8.250 nan 0.000 0.438 204 S N 0.626 116.306 115.700 -0.033 0.000 2.356 204 S HA -0.141 4.329 4.470 0.000 0.000 0.223 204 S C 1.677 176.273 174.600 -0.005 0.000 1.032 204 S CA 1.466 59.653 58.200 -0.021 0.000 1.005 204 S CB -0.153 63.031 63.200 -0.027 0.000 0.867 204 S HN 0.407 nan 8.310 nan 0.000 0.449 205 E N 0.210 120.411 120.200 0.001 0.000 2.371 205 E HA 0.011 4.361 4.350 0.000 0.000 0.194 205 E C 1.837 178.448 176.600 0.019 0.000 1.012 205 E CA 0.813 57.222 56.400 0.015 0.000 0.860 205 E CB 0.098 29.815 29.700 0.028 0.000 0.811 205 E HN 0.717 nan 8.360 nan 0.000 0.502 206 S N 0.003 115.711 115.700 0.014 0.000 2.535 206 S HA 0.003 4.473 4.470 0.000 0.000 0.214 206 S C 0.813 175.418 174.600 0.008 0.000 0.980 206 S CA 0.109 58.317 58.200 0.014 0.000 0.907 206 S CB 0.079 63.287 63.200 0.014 0.000 0.790 206 S HN 0.214 nan 8.310 nan 0.000 0.510 207 N N 0.924 119.627 118.700 0.005 0.000 2.696 207 N HA -0.169 4.571 4.740 0.000 0.000 0.249 207 N C -0.013 175.499 175.510 0.003 0.000 1.090 207 N CA 0.830 53.882 53.050 0.003 0.000 0.716 207 N CB -1.943 36.547 38.487 0.006 0.000 1.020 207 N HN 0.782 nan 8.380 nan 0.000 0.548 208 V N -4.018 115.897 119.914 0.000 0.000 3.170 208 V HA 0.425 4.545 4.120 0.000 0.000 0.309 208 V C 1.404 177.503 176.094 0.008 0.000 1.071 208 V CA -0.126 62.174 62.300 0.000 0.000 1.063 208 V CB 1.351 33.170 31.823 -0.006 0.000 1.123 208 V HN -0.002 nan 8.190 nan 0.000 0.464 209 D N 0.797 121.209 120.400 0.019 0.000 2.123 209 D HA 0.056 4.696 4.640 0.000 0.000 0.200 209 D C 0.496 176.832 176.300 0.060 0.000 0.976 209 D CA 1.502 55.530 54.000 0.047 0.000 0.831 209 D CB 0.065 40.913 40.800 0.079 0.000 0.974 209 D HN 0.672 nan 8.370 nan 0.000 0.469 210 N N -1.208 117.528 118.700 0.059 0.000 3.020 210 N HA 0.374 5.114 4.740 0.000 0.000 0.248 210 N C -1.752 173.770 175.510 0.020 0.000 1.480 210 N CA -0.501 52.583 53.050 0.057 0.000 0.874 210 N CB 3.005 41.585 38.487 0.155 0.000 1.433 210 N HN -0.122 nan 8.380 nan 0.000 0.530 211 V N 0.320 120.239 119.914 0.007 0.000 2.969 211 V HA 0.634 4.754 4.120 0.000 0.000 0.304 211 V C -1.663 174.423 176.094 -0.014 0.000 1.192 211 V CA -0.432 61.859 62.300 -0.014 0.000 0.962 211 V CB 1.946 33.752 31.823 -0.028 0.000 1.045 211 V HN 0.349 nan 8.190 nan 0.000 0.428 212 V N 6.583 126.484 119.914 -0.022 0.000 2.531 212 V HA 0.543 4.663 4.120 0.000 0.000 0.301 212 V C -0.506 175.562 176.094 -0.043 0.000 1.034 212 V CA -0.661 61.626 62.300 -0.021 0.000 0.865 212 V CB 1.605 33.422 31.823 -0.010 0.000 0.995 212 V HN 0.843 nan 8.190 nan 0.000 0.424 213 L N 6.305 127.503 121.223 -0.040 0.000 2.292 213 L HA 0.761 5.101 4.340 0.000 0.000 0.284 213 L C -0.483 176.342 176.870 -0.075 0.000 1.065 213 L CA 0.374 55.178 54.840 -0.061 0.000 0.806 213 L CB 1.471 43.513 42.059 -0.027 0.000 1.175 213 L HN 0.471 nan 8.230 nan 0.000 0.431 214 V N 4.158 124.010 119.914 -0.102 0.000 2.823 214 V HA 0.871 4.991 4.120 0.000 0.000 0.312 214 V C -0.408 175.609 176.094 -0.130 0.000 1.072 214 V CA -0.442 61.797 62.300 -0.102 0.000 0.937 214 V CB 1.778 33.554 31.823 -0.078 0.000 1.013 214 V HN 0.953 nan 8.190 nan 0.000 0.430 215 A N 2.937 125.680 122.820 -0.128 0.000 2.340 215 A HA 0.691 5.011 4.320 0.000 0.000 0.297 215 A C 0.227 177.798 177.584 -0.023 0.000 1.195 215 A CA -0.490 51.491 52.037 -0.092 0.000 0.769 215 A CB 0.267 19.183 19.000 -0.141 0.000 1.163 215 A HN 1.171 nan 8.150 nan 0.000 0.472 216 N N 1.461 120.153 118.700 -0.013 0.000 2.714 216 N HA -0.214 4.526 4.740 0.000 0.000 0.253 216 N C 0.406 175.916 175.510 0.001 0.000 1.024 216 N CA 1.476 54.530 53.050 0.006 0.000 0.726 216 N CB -1.226 37.285 38.487 0.041 0.000 0.908 216 N HN 1.252 nan 8.380 nan 0.000 0.542 217 S N -3.513 112.177 115.700 -0.018 0.000 3.382 217 S HA -0.200 4.270 4.470 0.000 0.000 0.293 217 S C -0.063 174.531 174.600 -0.009 0.000 1.262 217 S CA 0.884 59.074 58.200 -0.016 0.000 0.969 217 S CB -1.388 61.807 63.200 -0.008 0.000 1.136 217 S HN 0.458 nan 8.310 nan 0.000 0.635 218 V N 2.786 122.693 119.914 -0.012 0.000 2.444 218 V HA 0.458 4.578 4.120 0.000 0.000 0.294 218 V C -2.142 173.933 176.094 -0.031 0.000 1.022 218 V CA -1.961 60.336 62.300 -0.005 0.000 0.850 218 V CB 1.745 33.581 31.823 0.022 0.000 0.992 218 V HN 0.007 nan 8.190 nan 0.000 0.426 219 P HA 0.264 nan 4.420 nan 0.000 0.271 219 P C 0.258 177.543 177.300 -0.025 0.000 1.216 219 P CA 0.030 63.115 63.100 -0.025 0.000 0.771 219 P CB 1.327 33.025 31.700 -0.004 0.000 0.864 220 L N 1.332 122.526 121.223 -0.047 0.000 2.500 220 L HA 0.469 4.809 4.340 0.000 0.000 0.219 220 L C 1.077 177.963 176.870 0.026 0.000 1.057 220 L CA 0.379 55.200 54.840 -0.030 0.000 0.854 220 L CB -0.052 41.938 42.059 -0.115 0.000 1.078 220 L HN 0.391 nan 8.230 nan 0.000 0.480 221 A N 0.737 123.566 122.820 0.015 0.000 2.612 221 A HA 0.652 4.972 4.320 0.000 0.000 0.293 221 A C -1.635 175.954 177.584 0.008 0.000 1.075 221 A CA -0.480 51.575 52.037 0.030 0.000 0.680 221 A CB 1.589 20.614 19.000 0.041 0.000 1.279 221 A HN 0.328 nan 8.150 nan 0.000 0.411 222 N N -1.635 117.069 118.700 0.005 0.000 2.708 222 N HA 0.491 5.231 4.740 0.000 0.000 0.257 222 N C -0.194 175.288 175.510 -0.046 0.000 1.373 222 N CA -0.002 53.041 53.050 -0.011 0.000 0.843 222 N CB 1.509 40.001 38.487 0.009 0.000 1.503 222 N HN 0.698 nan 8.380 nan 0.000 0.504 223 S N -0.295 115.367 115.700 -0.063 0.000 2.557 223 S HA 0.262 4.732 4.470 0.000 0.000 0.223 223 S C 0.119 174.666 174.600 -0.088 0.000 0.969 223 S CA -0.687 57.437 58.200 -0.126 0.000 0.927 223 S CB -0.250 62.876 63.200 -0.125 0.000 0.806 223 S HN 0.467 nan 8.310 nan 0.000 0.489 224 L N 2.236 123.435 121.223 -0.039 0.000 2.455 224 L HA 0.274 4.614 4.340 0.000 0.000 0.272 224 L C 1.609 178.457 176.870 -0.037 0.000 1.174 224 L CA 0.135 54.950 54.840 -0.041 0.000 0.869 224 L CB 0.346 42.380 42.059 -0.041 0.000 1.130 224 L HN 0.317 nan 8.230 nan 0.000 0.474 225 I N 2.069 122.611 120.570 -0.046 0.000 2.353 225 I HA -0.116 4.054 4.170 0.000 0.000 0.248 225 I C 1.452 177.557 176.117 -0.020 0.000 1.119 225 I CA 1.768 63.059 61.300 -0.015 0.000 1.417 225 I CB 0.237 38.226 38.000 -0.018 0.000 1.078 225 I HN 0.939 nan 8.210 nan 0.000 0.421 226 G N 0.393 109.155 108.800 -0.062 0.000 2.421 226 G HA2 -0.222 3.738 3.960 0.000 0.000 0.188 226 G HA3 -0.222 3.738 3.960 0.000 0.000 0.188 226 G C 0.209 175.059 174.900 -0.083 0.000 1.001 226 G CA 0.265 45.327 45.100 -0.063 0.000 0.693 226 G HN 0.521 nan 8.290 nan 0.000 0.479 227 D N 1.377 121.723 120.400 -0.089 0.000 2.615 227 D HA 0.281 4.921 4.640 0.000 0.000 0.236 227 D C 0.656 176.886 176.300 -0.118 0.000 1.233 227 D CA 0.008 53.958 54.000 -0.083 0.000 0.829 227 D CB -0.009 40.760 40.800 -0.051 0.000 1.024 227 D HN 0.586 nan 8.370 nan 0.000 0.490 228 E N 0.039 120.115 120.200 -0.207 0.000 2.232 228 E HA 0.317 4.667 4.350 0.000 0.000 0.265 228 E C -1.864 174.570 176.600 -0.277 0.000 1.001 228 E CA -1.815 54.409 56.400 -0.293 0.000 0.870 228 E CB 0.805 30.179 29.700 -0.543 0.000 1.175 228 E HN -0.188 nan 8.360 nan 0.000 0.407 229 P HA -0.010 nan 4.420 nan 0.000 0.228 229 P C -0.549 176.778 177.300 0.046 0.000 1.151 229 P CA 1.133 64.226 63.100 -0.011 0.000 0.770 229 P CB -0.297 31.463 31.700 0.100 0.000 0.786 230 Y N -1.505 118.792 120.300 -0.005 0.000 2.602 230 Y HA 0.665 5.215 4.550 -0.000 0.000 0.342 230 Y C -0.027 175.869 175.900 -0.006 0.000 1.029 230 Y CA -1.857 56.239 58.100 -0.006 0.000 1.080 230 Y CB 0.598 39.053 38.460 -0.009 0.000 1.284 230 Y HN -0.244 nan 8.280 nan 0.000 0.485 231 N N -0.806 117.981 118.700 0.144 0.000 2.906 231 N HA 0.322 5.062 4.740 0.000 0.000 0.327 231 N C 0.125 175.732 175.510 0.161 0.000 1.344 231 N CA -0.780 52.317 53.050 0.079 0.000 0.823 231 N CB 0.519 39.024 38.487 0.030 0.000 1.351 231 N HN 0.488 nan 8.380 nan 0.000 0.604 232 V N -0.186 119.783 119.914 0.091 0.000 2.358 232 V HA -0.122 3.998 4.120 0.000 0.000 0.246 232 V C 2.423 178.552 176.094 0.058 0.000 1.047 232 V CA 2.397 64.745 62.300 0.080 0.000 1.035 232 V CB -1.479 30.371 31.823 0.046 0.000 0.658 232 V HN 0.832 nan 8.190 nan 0.000 0.452 233 A N -0.134 122.714 122.820 0.046 0.000 1.978 233 A HA -0.264 4.056 4.320 0.000 0.000 0.220 233 A C 1.966 179.568 177.584 0.030 0.000 1.170 233 A CA 2.048 54.104 52.037 0.031 0.000 0.636 233 A CB -0.558 18.457 19.000 0.026 0.000 0.810 233 A HN 0.565 nan 8.150 nan 0.000 0.448 234 D N -0.285 120.145 120.400 0.050 0.000 2.144 234 D HA -0.084 4.556 4.640 0.000 0.000 0.200 234 D C 2.053 178.354 176.300 0.001 0.000 0.978 234 D CA 1.348 55.371 54.000 0.039 0.000 0.833 234 D CB -0.416 40.433 40.800 0.081 0.000 0.961 234 D HN 0.237 nan 8.370 nan 0.000 0.470 235 V N 1.438 121.356 119.914 0.006 0.000 2.407 235 V HA -0.162 3.958 4.120 0.000 0.000 0.248 235 V C 1.714 177.786 176.094 -0.037 0.000 1.055 235 V CA 0.916 63.187 62.300 -0.047 0.000 1.049 235 V CB -0.324 31.483 31.823 -0.025 0.000 0.662 235 V HN 0.128 nan 8.190 nan 0.000 0.455 251 I N 2.467 123.001 120.570 -0.061 0.000 2.377 251 I HA 0.502 4.672 4.170 0.000 0.000 0.293 251 I C -0.277 175.805 176.117 -0.058 0.000 0.987 251 I CA -0.318 60.951 61.300 -0.052 0.000 1.185 251 I CB 1.718 39.692 38.000 -0.044 0.000 1.341 251 I HN 0.261 nan 8.210 nan 0.000 0.455 252 E N 4.491 124.658 120.200 -0.056 0.000 2.175 252 E HA 0.419 4.769 4.350 0.000 0.000 0.278 252 E C -0.960 175.599 176.600 -0.069 0.000 0.969 252 E CA -0.524 55.837 56.400 -0.066 0.000 0.796 252 E CB 1.819 31.483 29.700 -0.060 0.000 1.104 252 E HN 0.439 nan 8.360 nan 0.000 0.395 253 T N 4.352 118.849 114.554 -0.095 0.000 3.009 253 T HA 0.273 4.623 4.350 0.000 0.000 0.346 253 T C -2.559 172.045 174.700 -0.161 0.000 1.092 253 T CA -1.572 60.466 62.100 -0.103 0.000 1.080 253 T CB 1.058 69.859 68.868 -0.111 0.000 1.037 253 T HN 0.175 nan 8.240 nan 0.000 0.487 254 P HA 0.147 nan 4.420 nan 0.000 0.266 254 P C -0.275 176.902 177.300 -0.205 0.000 1.195 254 P CA -0.518 62.492 63.100 -0.149 0.000 0.768 254 P CB 0.423 32.072 31.700 -0.085 0.000 0.838 255 I N 3.829 124.207 120.570 -0.320 0.000 2.337 255 I HA 0.128 4.298 4.170 0.000 0.000 0.291 255 I C 0.078 176.116 176.117 -0.131 0.000 1.046 255 I CA -0.139 60.904 61.300 -0.429 0.000 1.324 255 I CB 0.260 37.861 38.000 -0.665 0.000 1.409 255 I HN 0.036 nan 8.210 nan 0.000 0.494 256 V N 7.766 127.772 119.914 0.153 0.000 2.444 256 V HA 0.434 4.554 4.120 0.000 0.000 0.294 256 V C -0.064 176.071 176.094 0.068 0.000 1.022 256 V CA -0.681 61.657 62.300 0.063 0.000 0.850 256 V CB 2.406 34.244 31.823 0.026 0.000 0.992 256 V HN 0.405 nan 8.190 nan 0.000 0.426 257 V N 4.728 124.654 119.914 0.020 0.000 2.444 257 V HA 0.484 4.604 4.120 0.000 0.000 0.294 257 V C 0.327 176.429 176.094 0.013 0.000 1.022 257 V CA -0.878 61.442 62.300 0.034 0.000 0.850 257 V CB 1.455 33.293 31.823 0.025 0.000 0.992 257 V HN 0.957 nan 8.190 nan 0.000 0.426 258 N N 3.836 122.542 118.700 0.010 0.000 2.714 258 N HA -0.283 4.457 4.740 0.000 0.000 0.252 258 N C 0.999 176.498 175.510 -0.019 0.000 1.014 258 N CA 1.232 54.280 53.050 -0.003 0.000 0.735 258 N CB -0.795 37.695 38.487 0.006 0.000 0.924 258 N HN 1.607 nan 8.380 nan 0.000 0.540 259 A N -3.159 119.644 122.820 -0.028 0.000 2.861 259 A HA -0.271 4.049 4.320 0.000 0.000 0.261 259 A C 0.402 177.971 177.584 -0.025 0.000 1.351 259 A CA 1.293 53.312 52.037 -0.031 0.000 0.904 259 A CB -1.797 17.185 19.000 -0.030 0.000 1.076 259 A HN 0.445 nan 8.150 nan 0.000 0.729 260 V N 1.604 121.506 119.914 -0.021 0.000 2.385 260 V HA 0.398 4.518 4.120 0.000 0.000 0.269 260 V C 0.895 176.973 176.094 -0.026 0.000 1.043 260 V CA 0.276 62.565 62.300 -0.019 0.000 0.906 260 V CB 1.261 33.076 31.823 -0.013 0.000 0.995 260 V HN 0.464 nan 8.190 nan 0.000 0.467 261 T N 4.672 119.210 114.554 -0.027 0.000 2.814 261 T HA 0.340 4.690 4.350 0.000 0.000 0.297 261 T C 0.559 175.226 174.700 -0.055 0.000 0.956 261 T CA -0.064 62.011 62.100 -0.041 0.000 1.123 261 T CB 0.564 69.413 68.868 -0.031 0.000 0.902 261 T HN 0.966 nan 8.240 nan 0.000 0.528 262 T N -0.245 114.243 114.554 -0.110 0.000 2.937 262 T HA 0.370 4.720 4.350 0.000 0.000 0.283 262 T C 1.197 175.796 174.700 -0.168 0.000 1.012 262 T CA -0.966 61.028 62.100 -0.177 0.000 0.997 262 T CB 1.323 69.972 68.868 -0.365 0.000 1.136 262 T HN 0.653 nan 8.240 nan 0.000 0.551 263 E N 0.222 120.318 120.200 -0.174 0.000 2.511 263 E HA 0.114 4.464 4.350 0.000 0.000 0.196 263 E C 0.190 176.696 176.600 -0.157 0.000 1.066 263 E CA -0.061 56.282 56.400 -0.096 0.000 0.871 263 E CB -0.287 29.433 29.700 0.033 0.000 0.863 263 E HN 0.538 nan 8.360 nan 0.000 0.520 264 L N 1.070 122.122 121.223 -0.284 0.000 2.417 264 L HA 0.268 4.608 4.340 0.000 0.000 0.268 264 L C -0.310 176.406 176.870 -0.258 0.000 1.158 264 L CA -0.674 53.996 54.840 -0.283 0.000 0.819 264 L CB 1.120 42.951 42.059 -0.381 0.000 1.112 264 L HN 0.168 nan 8.230 nan 0.000 0.458 265 C N 3.058 122.222 119.300 -0.227 0.000 2.783 265 C HA 0.515 4.975 4.460 0.000 0.000 0.312 265 C C -0.617 174.247 174.990 -0.210 0.000 1.182 265 C CA -0.743 58.147 59.018 -0.213 0.000 1.432 265 C CB 1.821 29.475 27.740 -0.143 0.000 1.933 265 C HN 0.441 nan 8.230 nan 0.000 0.473 266 L N 3.348 124.433 121.223 -0.230 0.000 2.272 266 L HA 0.619 4.959 4.340 0.000 0.000 0.289 266 L C -0.445 176.351 176.870 -0.125 0.000 1.032 266 L CA -0.017 54.713 54.840 -0.183 0.000 0.810 266 L CB 1.029 42.951 42.059 -0.229 0.000 1.205 266 L HN 0.518 nan 8.230 nan 0.000 0.422 267 L N 3.917 125.085 121.223 -0.092 0.000 2.280 267 L HA 0.518 4.858 4.340 0.000 0.000 0.287 267 L C 0.186 177.020 176.870 -0.060 0.000 1.023 267 L CA -0.556 54.241 54.840 -0.073 0.000 0.819 267 L CB 1.507 43.529 42.059 -0.062 0.000 1.212 267 L HN 0.627 nan 8.230 nan 0.000 0.420 268 T N 0.037 114.555 114.554 -0.060 0.000 2.902 268 T HA 0.654 5.004 4.350 0.000 0.000 0.283 268 T C -0.231 174.431 174.700 -0.063 0.000 1.009 268 T CA -0.769 61.302 62.100 -0.049 0.000 1.051 268 T CB 2.215 71.059 68.868 -0.041 0.000 0.999 268 T HN 0.152 nan 8.240 nan 0.000 0.474 269 V N 2.877 122.755 119.914 -0.060 0.000 2.357 269 V HA 0.363 4.483 4.120 0.000 0.000 0.284 269 V C 0.520 176.575 176.094 -0.064 0.000 1.018 269 V CA -0.471 61.767 62.300 -0.104 0.000 0.841 269 V CB 1.123 32.849 31.823 -0.161 0.000 0.991 269 V HN 1.049 nan 8.190 nan 0.000 0.437 270 Q N 1.847 121.606 119.800 -0.070 0.000 2.214 270 Q HA 0.182 4.522 4.340 0.000 0.000 0.229 270 Q C 0.054 176.029 176.000 -0.043 0.000 0.835 270 Q CA 0.133 55.912 55.803 -0.041 0.000 0.953 270 Q CB 0.904 29.622 28.738 -0.034 0.000 1.131 270 Q HN 0.982 nan 8.270 nan 0.000 0.501 271 D N 0.000 120.355 120.400 -0.075 0.000 6.856 271 D HA 0.000 4.640 4.640 0.000 0.000 0.175 271 D CA 0.000 53.961 54.000 -0.066 0.000 0.868 271 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 271 D HN 0.000 nan 8.370 nan 0.000 0.683