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 1jp3_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPAHGCRHVA IIXDGNGRWA KKQGKIRAFG HKAGAKSVRR AVSFAANNGI DATA SEQUENCE EALTLYAFSX XXXXXXXXXX XXXXELFVWA LDSEVKSLHR HNVRLRIIGD DATA SEQUENCE TSRFNSRLQE RIRKSEALTA GNTGLTLNIA ANYGGRWDIV QGVRQLAEKV DATA SEQUENCE QQGNLQPDQI DEEXLNQHVC XHELAPVDLV IRTGGEHRIS NFLLWQIAYA DATA SEQUENCE ELYFTDVLWP DFDEQDFEGA LNAFANRE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.801 176.870 -0.115 0.000 1.165 13 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 13 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 14 P HA 0.140 nan 4.420 nan 0.000 0.267 14 P C 0.860 177.925 177.300 -0.391 0.000 1.195 14 P CA 0.786 63.686 63.100 -0.333 0.000 0.773 14 P CB 0.613 32.007 31.700 -0.509 0.000 0.837 15 A N 2.533 125.176 122.820 -0.295 0.000 1.917 15 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 15 A C 1.958 179.472 177.584 -0.116 0.000 1.182 15 A CA 2.257 54.203 52.037 -0.152 0.000 0.633 15 A CB -1.689 17.280 19.000 -0.050 0.000 0.819 15 A HN 0.872 nan 8.150 nan 0.000 0.448 16 H N -2.978 116.131 119.070 0.066 0.000 2.524 16 H HA 0.348 4.903 4.556 -0.000 0.000 0.282 16 H C 1.464 176.952 175.328 0.265 0.000 1.016 16 H CA 0.907 57.041 56.048 0.144 0.000 1.270 16 H CB -0.558 29.272 29.762 0.113 0.000 1.394 16 H HN 0.738 nan 8.280 nan 0.000 0.568 17 G N -0.156 108.624 108.800 -0.034 0.000 2.176 17 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 17 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 17 G C 0.461 175.520 174.900 0.264 0.000 0.979 17 G CA 0.143 45.363 45.100 0.200 0.000 0.641 17 G HN 1.020 nan 8.290 nan 0.000 0.530 18 C N -0.910 118.435 119.300 0.075 0.000 2.435 18 C HA 0.916 5.376 4.460 -0.000 0.000 0.333 18 C C 1.389 176.373 174.990 -0.009 0.000 1.202 18 C CA -0.679 58.196 59.018 -0.237 0.000 1.830 18 C CB 1.634 28.724 27.740 -1.084 0.000 2.326 18 C HN 0.401 nan 8.230 nan 0.000 0.507 19 R N -0.223 120.274 120.500 -0.006 0.000 2.254 19 R HA 0.245 4.585 4.340 -0.000 0.000 0.193 19 R C 0.308 176.671 176.300 0.105 0.000 0.929 19 R CA 0.290 56.421 56.100 0.052 0.000 1.038 19 R CB 0.096 30.427 30.300 0.052 0.000 1.009 19 R HN 0.899 nan 8.270 nan 0.000 0.512 20 H N 0.268 119.320 119.070 -0.031 0.000 3.096 20 H HA 0.335 4.891 4.556 -0.000 0.000 0.335 20 H C -1.642 173.679 175.328 -0.012 0.000 0.990 20 H CA -0.784 55.262 56.048 -0.003 0.000 1.393 20 H CB 1.452 31.214 29.762 0.001 0.000 1.742 20 H HN -0.193 nan 8.280 nan 0.000 0.501 21 V N 3.742 123.851 119.914 0.325 0.000 2.513 21 V HA 0.695 4.814 4.120 -0.000 0.000 0.299 21 V C -0.058 176.152 176.094 0.192 0.000 1.035 21 V CA -0.455 61.952 62.300 0.179 0.000 0.889 21 V CB 1.324 33.306 31.823 0.265 0.000 0.988 21 V HN 0.850 nan 8.190 nan 0.000 0.440 22 A N 5.788 128.647 122.820 0.065 0.000 2.342 22 A HA 0.930 5.250 4.320 -0.000 0.000 0.323 22 A C -0.902 176.747 177.584 0.108 0.000 1.125 22 A CA -0.555 51.565 52.037 0.139 0.000 0.785 22 A CB 0.966 20.014 19.000 0.080 0.000 1.221 22 A HN 0.746 nan 8.150 nan 0.000 0.463 23 I N 2.864 123.465 120.570 0.051 0.000 2.498 23 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 23 I C -0.449 175.497 176.117 -0.285 0.000 1.032 23 I CA -0.310 60.892 61.300 -0.164 0.000 1.073 23 I CB 1.848 39.626 38.000 -0.371 0.000 1.251 23 I HN 0.568 nan 8.210 nan 0.000 0.426 27 G N 1.884 110.819 108.800 0.225 0.000 2.211 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.201 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.201 27 G C 0.972 176.006 174.900 0.223 0.000 0.997 27 G CA 0.523 45.757 45.100 0.223 0.000 0.652 27 G HN 0.526 nan 8.290 nan 0.000 0.500 28 N N 0.617 119.424 118.700 0.178 0.000 2.069 28 N HA -0.069 4.671 4.740 -0.000 0.000 0.191 28 N C 2.436 177.985 175.510 0.065 0.000 1.031 28 N CA 1.334 54.425 53.050 0.068 0.000 0.852 28 N CB -0.265 38.185 38.487 -0.062 0.000 1.018 28 N HN 0.449 nan 8.380 nan 0.000 0.423 29 G N 1.232 110.051 108.800 0.031 0.000 2.421 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G C 1.544 176.517 174.900 0.122 0.000 1.171 29 G CA 0.439 45.567 45.100 0.047 0.000 0.775 29 G HN 0.243 nan 8.290 nan 0.000 0.543 30 R N -1.208 119.381 120.500 0.150 0.000 2.096 30 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 30 R C 2.245 178.650 176.300 0.174 0.000 1.127 30 R CA 1.175 57.359 56.100 0.139 0.000 0.968 30 R CB -0.377 30.004 30.300 0.136 0.000 0.861 30 R HN 0.551 nan 8.270 nan 0.000 0.440 31 W N 1.235 122.560 121.300 0.042 0.000 2.358 31 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 31 W C 2.209 178.766 176.519 0.064 0.000 1.208 31 W CA 1.921 59.295 57.345 0.048 0.000 1.274 31 W CB -0.201 29.283 29.460 0.041 0.000 1.138 31 W HN 0.081 nan 8.180 nan 0.000 0.515 32 A N 0.173 123.193 122.820 0.333 0.000 1.929 32 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 32 A C 2.038 179.622 177.584 0.001 0.000 1.176 32 A CA 1.769 53.923 52.037 0.194 0.000 0.628 32 A CB -0.914 18.271 19.000 0.308 0.000 0.816 32 A HN 0.349 nan 8.150 nan 0.000 0.444 33 K N 0.116 120.530 120.400 0.023 0.000 2.097 33 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 33 K C 1.876 178.437 176.600 -0.067 0.000 1.049 33 K CA 1.655 57.935 56.287 -0.013 0.000 0.933 33 K CB -0.163 32.346 32.500 0.015 0.000 0.717 33 K HN 0.449 nan 8.250 nan 0.000 0.442 34 K N 0.058 120.397 120.400 -0.102 0.000 2.147 34 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 34 K C 2.028 178.508 176.600 -0.199 0.000 1.049 34 K CA 1.093 57.295 56.287 -0.141 0.000 0.936 34 K CB 0.102 32.501 32.500 -0.169 0.000 0.722 34 K HN 0.217 nan 8.250 nan 0.000 0.446 35 Q N -0.624 119.007 119.800 -0.282 0.000 2.451 35 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 35 Q C 0.891 176.769 176.000 -0.203 0.000 0.947 35 Q CA 0.865 56.491 55.803 -0.296 0.000 0.937 35 Q CB 0.894 29.373 28.738 -0.431 0.000 1.025 35 Q HN 0.537 nan 8.270 nan 0.000 0.511 36 G N 1.700 110.412 108.800 -0.147 0.000 2.160 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 36 G C -0.127 174.702 174.900 -0.118 0.000 1.022 36 G CA 0.317 45.349 45.100 -0.112 0.000 0.741 36 G HN 0.225 nan 8.290 nan 0.000 0.508 37 K N -0.303 120.031 120.400 -0.109 0.000 2.281 37 K HA 0.704 5.024 4.320 -0.000 0.000 0.242 37 K C 1.172 177.782 176.600 0.017 0.000 0.971 37 K CA -0.925 55.306 56.287 -0.093 0.000 0.834 37 K CB 1.878 34.257 32.500 -0.203 0.000 1.181 37 K HN 0.419 nan 8.250 nan 0.000 0.435 38 I N -1.506 119.088 120.570 0.041 0.000 3.004 38 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 38 I C 1.087 177.283 176.117 0.132 0.000 1.144 38 I CA -0.406 60.938 61.300 0.074 0.000 1.353 38 I CB 0.578 38.615 38.000 0.062 0.000 1.417 38 I HN 0.521 nan 8.210 nan 0.000 0.602 39 R N 2.948 123.510 120.500 0.102 0.000 2.127 39 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 39 R C 2.193 178.545 176.300 0.087 0.000 1.134 39 R CA 1.601 57.743 56.100 0.071 0.000 0.975 39 R CB -0.619 29.736 30.300 0.092 0.000 0.865 39 R HN 0.917 nan 8.270 nan 0.000 0.447 40 A N 0.722 123.652 122.820 0.183 0.000 1.978 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 40 A C 1.894 179.594 177.584 0.194 0.000 1.170 40 A CA 1.062 53.224 52.037 0.210 0.000 0.636 40 A CB -0.565 18.524 19.000 0.148 0.000 0.810 40 A HN 0.355 nan 8.150 nan 0.000 0.448 41 F N 0.983 120.984 119.950 0.086 0.000 2.186 41 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 41 F C 2.243 178.154 175.800 0.185 0.000 1.090 41 F CA 1.269 59.347 58.000 0.130 0.000 1.307 41 F CB -0.547 38.537 39.000 0.140 0.000 1.019 41 F HN 0.200 nan 8.300 nan 0.000 0.489 42 G N -1.273 107.633 108.800 0.177 0.000 2.421 42 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 42 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 42 G C 1.495 176.276 174.900 -0.198 0.000 1.143 42 G CA 0.663 45.799 45.100 0.060 0.000 0.784 42 G HN 0.404 nan 8.290 nan 0.000 0.541 43 H N 0.756 119.844 119.070 0.031 0.000 2.423 43 H HA 0.056 4.612 4.556 -0.000 0.000 0.297 43 H C 2.454 177.758 175.328 -0.041 0.000 1.075 43 H CA 1.167 57.221 56.048 0.009 0.000 1.342 43 H CB 0.112 29.891 29.762 0.028 0.000 1.395 43 H HN 0.377 nan 8.280 nan 0.000 0.530 44 K N 0.366 120.755 120.400 -0.018 0.000 2.062 44 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 44 K C 2.393 178.870 176.600 -0.206 0.000 1.051 44 K CA 0.857 57.091 56.287 -0.088 0.000 0.941 44 K CB 0.093 32.512 32.500 -0.136 0.000 0.719 44 K HN 0.117 nan 8.250 nan 0.000 0.440 45 A N 1.240 123.811 122.820 -0.415 0.000 1.972 45 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 45 A C 2.362 179.693 177.584 -0.421 0.000 1.169 45 A CA 1.802 53.499 52.037 -0.567 0.000 0.635 45 A CB -1.076 17.245 19.000 -1.131 0.000 0.810 45 A HN 0.419 nan 8.150 nan 0.000 0.446 46 G N -0.415 108.245 108.800 -0.233 0.000 2.418 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 46 G C 1.735 176.762 174.900 0.211 0.000 1.158 46 G CA 1.324 46.476 45.100 0.087 0.000 0.771 46 G HN 0.769 nan 8.290 nan 0.000 0.545 47 A N 0.775 123.665 122.820 0.116 0.000 1.933 47 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 47 A C 2.303 179.932 177.584 0.075 0.000 1.175 47 A CA 1.894 54.008 52.037 0.128 0.000 0.628 47 A CB -0.317 18.747 19.000 0.106 0.000 0.814 47 A HN 0.369 nan 8.150 nan 0.000 0.444 48 K N -0.564 119.824 120.400 -0.020 0.000 2.097 48 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 48 K C 2.361 178.917 176.600 -0.073 0.000 1.050 48 K CA 1.282 57.537 56.287 -0.053 0.000 0.938 48 K CB -0.226 32.208 32.500 -0.111 0.000 0.718 48 K HN 0.437 nan 8.250 nan 0.000 0.442 49 S N 0.678 116.283 115.700 -0.159 0.000 2.402 49 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 49 S C 1.981 176.585 174.600 0.006 0.000 1.021 49 S CA 0.762 58.775 58.200 -0.312 0.000 0.974 49 S CB -0.072 62.566 63.200 -0.936 0.000 0.800 49 S HN 0.050 nan 8.310 nan 0.000 0.484 50 V N 2.117 122.217 119.914 0.309 0.000 2.295 50 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 50 V C 2.635 178.862 176.094 0.222 0.000 1.049 50 V CA 1.879 64.431 62.300 0.420 0.000 1.024 50 V CB -0.633 31.375 31.823 0.308 0.000 0.648 50 V HN 0.443 nan 8.190 nan 0.000 0.447 51 R N -0.316 120.253 120.500 0.116 0.000 2.096 51 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 51 R C 2.535 178.864 176.300 0.049 0.000 1.127 51 R CA 1.555 57.683 56.100 0.047 0.000 0.968 51 R CB -0.430 29.869 30.300 -0.002 0.000 0.861 51 R HN 0.447 nan 8.270 nan 0.000 0.440 52 R N 0.891 121.423 120.500 0.053 0.000 2.092 52 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 52 R C 2.013 178.418 176.300 0.175 0.000 1.119 52 R CA 1.477 57.613 56.100 0.060 0.000 0.970 52 R CB -0.160 30.131 30.300 -0.014 0.000 0.864 52 R HN 0.192 nan 8.270 nan 0.000 0.440 53 A N 0.615 123.592 122.820 0.262 0.000 1.898 53 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 53 A C 2.298 180.153 177.584 0.453 0.000 1.181 53 A CA 1.336 53.675 52.037 0.503 0.000 0.620 53 A CB -0.485 18.881 19.000 0.611 0.000 0.819 53 A HN 0.207 nan 8.150 nan 0.000 0.442 54 V N 0.046 120.130 119.914 0.282 0.000 2.295 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 54 V C 2.803 178.969 176.094 0.120 0.000 1.049 54 V CA 2.402 64.813 62.300 0.185 0.000 1.024 54 V CB -0.732 31.153 31.823 0.104 0.000 0.648 54 V HN 0.569 nan 8.190 nan 0.000 0.447 55 S N -0.409 115.343 115.700 0.087 0.000 2.383 55 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 55 S C 1.758 176.391 174.600 0.054 0.000 1.026 55 S CA 1.665 59.890 58.200 0.042 0.000 0.981 55 S CB -0.446 62.764 63.200 0.018 0.000 0.818 55 S HN 0.602 nan 8.310 nan 0.000 0.472 56 F N 2.669 122.601 119.950 -0.030 0.000 2.102 56 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 56 F C 2.340 178.003 175.800 -0.228 0.000 1.105 56 F CA 1.056 58.978 58.000 -0.129 0.000 1.239 56 F CB -0.712 38.197 39.000 -0.151 0.000 0.991 56 F HN 0.172 nan 8.300 nan 0.000 0.474 57 A N 0.505 123.284 122.820 -0.068 0.000 1.877 57 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 57 A C 2.411 179.884 177.584 -0.184 0.000 1.186 57 A CA 1.908 53.835 52.037 -0.184 0.000 0.620 57 A CB -1.616 17.446 19.000 0.104 0.000 0.822 57 A HN 0.522 nan 8.150 nan 0.000 0.443 58 A N 0.215 122.982 122.820 -0.090 0.000 1.902 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 58 A C 1.807 179.316 177.584 -0.124 0.000 1.181 58 A CA 1.717 53.711 52.037 -0.072 0.000 0.623 58 A CB -0.597 18.393 19.000 -0.017 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.443 59 N N 0.524 119.114 118.700 -0.183 0.000 2.459 59 N HA -0.053 4.686 4.740 -0.000 0.000 0.181 59 N C 0.560 175.900 175.510 -0.284 0.000 1.046 59 N CA 0.650 53.577 53.050 -0.204 0.000 0.904 59 N CB -0.333 38.037 38.487 -0.194 0.000 0.964 59 N HN 0.523 nan 8.380 nan 0.000 0.444 60 N N 0.045 118.502 118.700 -0.405 0.000 2.238 60 N HA 0.083 4.823 4.740 -0.000 0.000 0.222 60 N C 0.490 175.945 175.510 -0.092 0.000 1.133 60 N CA 0.166 53.005 53.050 -0.352 0.000 0.854 60 N CB 0.894 38.941 38.487 -0.732 0.000 1.041 60 N HN 0.158 nan 8.380 nan 0.000 0.510 61 G N 1.618 110.360 108.800 -0.097 0.000 2.179 61 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 61 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 61 G C 0.172 175.071 174.900 -0.001 0.000 1.010 61 G CA -0.018 45.057 45.100 -0.042 0.000 0.736 61 G HN 0.359 nan 8.290 nan 0.000 0.513 62 I N 0.321 120.886 120.570 -0.009 0.000 2.529 62 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 62 I C 1.595 177.711 176.117 -0.002 0.000 1.082 62 I CA -0.181 61.135 61.300 0.026 0.000 1.406 62 I CB 0.870 38.871 38.000 0.002 0.000 1.405 62 I HN 0.236 nan 8.210 nan 0.000 0.548 63 E N 4.375 124.571 120.200 -0.005 0.000 2.076 63 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 63 E C 0.256 176.804 176.600 -0.086 0.000 0.979 63 E CA 0.562 56.938 56.400 -0.040 0.000 0.807 63 E CB 0.227 29.902 29.700 -0.042 0.000 0.761 63 E HN 0.720 nan 8.360 nan 0.000 0.454 64 A N 0.746 123.484 122.820 -0.136 0.000 2.515 64 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 64 A C -1.731 175.797 177.584 -0.094 0.000 1.059 64 A CA -0.634 51.241 52.037 -0.269 0.000 0.698 64 A CB 1.524 20.056 19.000 -0.780 0.000 1.289 64 A HN 0.084 nan 8.150 nan 0.000 0.404 65 L N 1.191 122.421 121.223 0.011 0.000 2.409 65 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 65 L C -0.740 176.236 176.870 0.175 0.000 0.980 65 L CA 0.309 55.256 54.840 0.177 0.000 0.826 65 L CB 2.275 44.455 42.059 0.201 0.000 1.268 65 L HN 0.629 nan 8.230 nan 0.000 0.407 66 T N 6.250 120.960 114.554 0.260 0.000 2.786 66 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 66 T C -0.576 174.240 174.700 0.195 0.000 0.992 66 T CA -0.300 61.948 62.100 0.247 0.000 0.954 66 T CB 0.876 69.950 68.868 0.342 0.000 0.934 66 T HN 0.424 nan 8.240 nan 0.000 0.440 67 L N 3.579 124.855 121.223 0.089 0.000 2.322 67 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 67 L C -1.114 175.668 176.870 -0.146 0.000 1.014 67 L CA -1.173 53.619 54.840 -0.081 0.000 0.815 67 L CB 1.510 43.501 42.059 -0.114 0.000 1.247 67 L HN 0.667 nan 8.230 nan 0.000 0.421 68 Y N 2.545 122.512 120.300 -0.555 0.000 2.326 68 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 68 Y C -0.083 175.528 175.900 -0.482 0.000 0.962 68 Y CA -0.816 56.887 58.100 -0.661 0.000 1.167 68 Y CB 1.634 39.163 38.460 -1.552 0.000 1.148 68 Y HN 0.631 nan 8.280 nan 0.000 0.463 69 A N 7.159 129.555 122.820 -0.707 0.000 2.376 69 A HA 0.269 4.588 4.320 -0.000 0.000 0.298 69 A C -1.058 176.147 177.584 -0.633 0.000 1.271 69 A CA -0.331 51.380 52.037 -0.543 0.000 0.926 69 A CB -0.706 18.057 19.000 -0.395 0.000 1.141 69 A HN 0.711 nan 8.150 nan 0.000 0.539 70 F N 4.331 124.015 119.950 -0.443 0.000 2.456 70 F HA 0.471 4.998 4.527 -0.000 0.000 0.358 70 F C 0.659 176.372 175.800 -0.145 0.000 1.095 70 F CA 0.263 58.126 58.000 -0.229 0.000 1.216 70 F CB 0.783 39.782 39.000 -0.001 0.000 1.125 70 F HN 0.583 nan 8.300 nan 0.000 0.549 88 L N 1.248 122.540 121.223 0.115 0.000 2.021 88 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 88 L C 2.157 179.165 176.870 0.230 0.000 1.074 88 L CA 2.463 57.417 54.840 0.190 0.000 0.760 88 L CB -0.801 41.332 42.059 0.123 0.000 0.889 88 L HN 0.404 nan 8.230 nan 0.000 0.433 89 F N -0.711 119.262 119.950 0.038 0.000 2.043 89 F HA -0.279 4.247 4.527 -0.000 0.000 0.297 89 F C 2.311 178.124 175.800 0.022 0.000 1.121 89 F CA 2.243 60.253 58.000 0.016 0.000 1.199 89 F CB -0.770 38.214 39.000 -0.027 0.000 0.968 89 F HN -0.065 nan 8.300 nan 0.000 0.478 90 V N -0.749 119.224 119.914 0.098 0.000 2.287 90 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 90 V C 2.030 178.106 176.094 -0.029 0.000 1.053 90 V CA 2.269 64.569 62.300 -0.001 0.000 1.027 90 V CB -1.073 30.784 31.823 0.056 0.000 0.646 90 V HN 0.691 nan 8.190 nan 0.000 0.447 91 W N 0.786 122.041 121.300 -0.075 0.000 2.380 91 W HA -0.147 4.513 4.660 -0.000 0.000 0.317 91 W C 2.492 178.959 176.519 -0.087 0.000 1.196 91 W CA 2.093 59.399 57.345 -0.064 0.000 1.307 91 W CB -0.605 28.834 29.460 -0.034 0.000 1.157 91 W HN 0.167 nan 8.180 nan 0.000 0.483 92 A N 0.358 123.143 122.820 -0.060 0.000 2.024 92 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 92 A C 1.892 179.230 177.584 -0.410 0.000 1.164 92 A CA 1.683 53.539 52.037 -0.301 0.000 0.643 92 A CB -1.136 17.894 19.000 0.050 0.000 0.806 92 A HN 0.463 nan 8.150 nan 0.000 0.451 93 L N 0.469 121.442 121.223 -0.417 0.000 1.965 93 L HA -0.298 4.042 4.340 -0.000 0.000 0.226 93 L C 2.216 178.893 176.870 -0.323 0.000 1.083 93 L CA 2.825 57.420 54.840 -0.409 0.000 0.790 93 L CB -0.672 41.136 42.059 -0.419 0.000 0.898 93 L HN 0.568 nan 8.230 nan 0.000 0.439 94 D N -1.268 118.929 120.400 -0.339 0.000 2.108 94 D HA -0.200 4.439 4.640 -0.000 0.000 0.190 94 D C 2.116 178.261 176.300 -0.259 0.000 0.995 94 D CA 2.163 55.998 54.000 -0.274 0.000 0.834 94 D CB -0.002 40.635 40.800 -0.272 0.000 0.967 94 D HN 0.589 nan 8.370 nan 0.000 0.446 95 S N 0.250 115.731 115.700 -0.366 0.000 2.368 95 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 95 S C 1.816 176.314 174.600 -0.170 0.000 1.030 95 S CA 0.788 58.828 58.200 -0.268 0.000 0.999 95 S CB -0.287 62.701 63.200 -0.353 0.000 0.844 95 S HN 0.193 nan 8.310 nan 0.000 0.459 96 E N 1.276 121.358 120.200 -0.197 0.000 2.072 96 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 96 E C 2.343 178.910 176.600 -0.056 0.000 0.985 96 E CA 0.899 57.240 56.400 -0.098 0.000 0.801 96 E CB -0.746 28.895 29.700 -0.099 0.000 0.750 96 E HN 0.460 nan 8.360 nan 0.000 0.452 97 V N 1.520 121.381 119.914 -0.088 0.000 2.407 97 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 97 V C 2.208 178.311 176.094 0.014 0.000 1.055 97 V CA 1.667 63.940 62.300 -0.044 0.000 1.049 97 V CB -0.344 31.427 31.823 -0.086 0.000 0.662 97 V HN 0.226 nan 8.190 nan 0.000 0.455 98 K N -0.214 120.183 120.400 -0.006 0.000 2.097 98 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 98 K C 2.500 179.156 176.600 0.094 0.000 1.050 98 K CA 1.554 57.868 56.287 0.045 0.000 0.938 98 K CB -0.331 32.169 32.500 0.001 0.000 0.718 98 K HN 0.390 nan 8.250 nan 0.000 0.442 99 S N 1.094 116.844 115.700 0.082 0.000 2.368 99 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 99 S C 1.918 176.678 174.600 0.267 0.000 1.029 99 S CA 0.789 59.086 58.200 0.162 0.000 0.988 99 S CB -0.147 63.123 63.200 0.116 0.000 0.838 99 S HN 0.178 nan 8.310 nan 0.000 0.462 100 L N 0.438 121.756 121.223 0.159 0.000 2.083 100 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 100 L C 2.603 179.581 176.870 0.181 0.000 1.083 100 L CA 1.801 56.734 54.840 0.155 0.000 0.752 100 L CB -0.687 41.428 42.059 0.093 0.000 0.899 100 L HN 0.445 nan 8.230 nan 0.000 0.433 101 H N 0.655 119.758 119.070 0.055 0.000 2.353 101 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 101 H C 2.296 177.630 175.328 0.009 0.000 1.090 101 H CA 1.612 57.675 56.048 0.024 0.000 1.327 101 H CB 0.102 29.864 29.762 -0.000 0.000 1.383 101 H HN 0.084 nan 8.280 nan 0.000 0.508 102 R N -1.013 119.441 120.500 -0.077 0.000 2.237 102 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 102 R C 0.875 176.980 176.300 -0.325 0.000 1.080 102 R CA 1.166 57.129 56.100 -0.229 0.000 0.995 102 R CB -0.058 30.139 30.300 -0.171 0.000 0.875 102 R HN 0.524 nan 8.270 nan 0.000 0.462 103 H N -0.603 118.428 119.070 -0.065 0.000 2.517 103 H HA 0.141 4.697 4.556 -0.000 0.000 0.282 103 H C 0.031 175.329 175.328 -0.050 0.000 1.023 103 H CA -0.202 55.819 56.048 -0.044 0.000 1.169 103 H CB 0.204 29.960 29.762 -0.009 0.000 1.454 103 H HN 0.057 nan 8.280 nan 0.000 0.556 104 N N 0.143 118.824 118.700 -0.032 0.000 2.747 104 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 104 N C -1.236 174.292 175.510 0.029 0.000 1.107 104 N CA 0.466 53.496 53.050 -0.033 0.000 0.707 104 N CB -1.429 37.032 38.487 -0.042 0.000 1.054 104 N HN 0.111 nan 8.380 nan 0.000 0.555 105 V N 0.850 120.805 119.914 0.069 0.000 2.481 105 V HA 0.331 4.450 4.120 -0.000 0.000 0.286 105 V C 1.041 177.181 176.094 0.077 0.000 1.042 105 V CA -0.565 61.777 62.300 0.070 0.000 0.928 105 V CB 1.543 33.416 31.823 0.082 0.000 0.986 105 V HN 0.283 nan 8.190 nan 0.000 0.462 106 R N 3.876 124.408 120.500 0.052 0.000 2.221 106 R HA 0.537 4.877 4.340 -0.000 0.000 0.327 106 R C -1.090 175.235 176.300 0.041 0.000 1.033 106 R CA -0.626 55.502 56.100 0.047 0.000 0.887 106 R CB 0.937 31.251 30.300 0.024 0.000 1.057 106 R HN 0.586 nan 8.270 nan 0.000 0.455 107 L N 4.449 125.699 121.223 0.045 0.000 2.295 107 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 107 L C -1.011 175.885 176.870 0.043 0.000 1.035 107 L CA -0.145 54.722 54.840 0.045 0.000 0.806 107 L CB 1.209 43.293 42.059 0.043 0.000 1.214 107 L HN 0.620 nan 8.230 nan 0.000 0.426 108 R N 5.743 126.275 120.500 0.054 0.000 2.621 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 108 R C -1.349 175.003 176.300 0.088 0.000 0.998 108 R CA -0.755 55.380 56.100 0.058 0.000 0.895 108 R CB 1.976 32.299 30.300 0.038 0.000 1.195 108 R HN 0.496 nan 8.270 nan 0.000 0.450 109 I N 5.079 125.712 120.570 0.105 0.000 2.353 109 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 109 I C 0.826 177.010 176.117 0.112 0.000 0.992 109 I CA -0.838 60.541 61.300 0.132 0.000 1.268 109 I CB 1.025 39.130 38.000 0.175 0.000 1.387 109 I HN 0.535 nan 8.210 nan 0.000 0.478 110 I N 2.587 123.229 120.570 0.120 0.000 2.603 110 I HA 1.017 5.187 4.170 -0.000 0.000 0.300 110 I C 0.223 176.485 176.117 0.242 0.000 1.017 110 I CA -0.373 61.040 61.300 0.188 0.000 1.098 110 I CB 2.135 40.225 38.000 0.151 0.000 1.279 110 I HN 0.685 nan 8.210 nan 0.000 0.437 111 G N 3.479 112.488 108.800 0.348 0.000 2.354 111 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.582 111 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.582 111 G C -1.881 172.688 174.900 -0.552 0.000 1.316 111 G CA -0.698 44.386 45.100 -0.027 0.000 0.995 111 G HN 0.918 nan 8.290 nan 0.000 0.573 112 D N 0.469 120.171 120.400 -1.163 0.000 2.422 112 D HA 0.476 5.116 4.640 -0.000 0.000 0.227 112 D C 1.689 177.538 176.300 -0.751 0.000 1.190 112 D CA 0.502 53.939 54.000 -0.938 0.000 0.905 112 D CB 0.522 40.585 40.800 -1.229 0.000 1.034 112 D HN 0.691 nan 8.370 nan 0.000 0.507 113 T N -0.882 113.269 114.554 -0.671 0.000 3.069 113 T HA -0.023 4.327 4.350 -0.000 0.000 0.252 113 T C 1.777 176.197 174.700 -0.468 0.000 1.053 113 T CA 0.318 61.775 62.100 -1.071 0.000 0.964 113 T CB -0.146 68.251 68.868 -0.783 0.000 1.005 113 T HN 0.204 nan 8.240 nan 0.000 0.532 114 S N 1.793 117.353 115.700 -0.234 0.000 2.440 114 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 114 S C 1.944 176.538 174.600 -0.010 0.000 1.010 114 S CA 0.885 59.046 58.200 -0.064 0.000 0.972 114 S CB -0.477 62.722 63.200 -0.001 0.000 0.774 114 S HN 0.610 nan 8.310 nan 0.000 0.501 115 R N -1.107 119.391 120.500 -0.003 0.000 2.397 115 R HA 0.335 4.675 4.340 -0.000 0.000 0.241 115 R C -0.491 175.948 176.300 0.231 0.000 0.914 115 R CA -0.457 55.698 56.100 0.092 0.000 1.071 115 R CB 0.042 30.382 30.300 0.068 0.000 1.116 115 R HN 0.256 nan 8.270 nan 0.000 0.524 116 F N 2.337 122.277 119.950 -0.017 0.000 2.545 116 F HA 0.011 4.538 4.527 -0.000 0.000 0.348 116 F C 0.802 176.606 175.800 0.007 0.000 1.163 116 F CA -0.970 57.027 58.000 -0.005 0.000 1.331 116 F CB -0.000 39.005 39.000 0.009 0.000 1.138 116 F HN 0.187 nan 8.300 nan 0.000 0.602 117 N N -0.746 118.043 118.700 0.149 0.000 2.453 117 N HA 0.054 4.794 4.740 -0.000 0.000 0.253 117 N C 0.779 176.350 175.510 0.101 0.000 1.252 117 N CA 0.354 53.458 53.050 0.088 0.000 0.917 117 N CB 0.306 38.815 38.487 0.036 0.000 1.117 117 N HN 0.481 nan 8.380 nan 0.000 0.442 118 S N 0.771 116.514 115.700 0.072 0.000 2.402 118 S HA -0.323 4.147 4.470 -0.000 0.000 0.233 118 S C 1.747 176.382 174.600 0.059 0.000 1.030 118 S CA 1.071 59.310 58.200 0.064 0.000 1.003 118 S CB -0.511 62.715 63.200 0.044 0.000 0.813 118 S HN 0.732 nan 8.310 nan 0.000 0.477 119 R N 0.364 120.892 120.500 0.046 0.000 2.075 119 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 119 R C 2.368 178.696 176.300 0.047 0.000 1.126 119 R CA 1.397 57.517 56.100 0.034 0.000 0.963 119 R CB -0.433 29.879 30.300 0.019 0.000 0.858 119 R HN 0.462 nan 8.270 nan 0.000 0.435 120 L N 1.432 122.695 121.223 0.067 0.000 2.027 120 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 120 L C 2.030 178.998 176.870 0.163 0.000 1.074 120 L CA 1.751 56.652 54.840 0.101 0.000 0.745 120 L CB -0.660 41.453 42.059 0.089 0.000 0.898 120 L HN 0.238 nan 8.230 nan 0.000 0.433 121 Q N -0.589 119.320 119.800 0.180 0.000 2.135 121 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 121 Q C 2.098 178.155 176.000 0.094 0.000 0.981 121 Q CA 1.932 57.828 55.803 0.155 0.000 0.856 121 Q CB -0.209 28.600 28.738 0.119 0.000 0.902 121 Q HN 0.699 nan 8.270 nan 0.000 0.425 122 E N 1.109 121.350 120.200 0.068 0.000 2.072 122 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 122 E C 1.937 178.554 176.600 0.028 0.000 0.985 122 E CA 0.644 57.068 56.400 0.040 0.000 0.801 122 E CB 0.139 29.855 29.700 0.027 0.000 0.750 122 E HN 0.239 nan 8.360 nan 0.000 0.452 123 R N 0.139 120.655 120.500 0.028 0.000 2.115 123 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 123 R C 2.443 178.745 176.300 0.004 0.000 1.111 123 R CA 1.161 57.262 56.100 0.000 0.000 0.976 123 R CB -0.180 30.110 30.300 -0.017 0.000 0.870 123 R HN 0.319 nan 8.270 nan 0.000 0.445 124 I N 0.221 120.823 120.570 0.053 0.000 2.163 124 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 124 I C 2.782 178.926 176.117 0.045 0.000 1.081 124 I CA 1.079 62.424 61.300 0.075 0.000 1.353 124 I CB -0.273 37.824 38.000 0.162 0.000 1.054 124 I HN 0.135 nan 8.210 nan 0.000 0.407 125 R N 1.155 121.680 120.500 0.043 0.000 2.105 125 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 125 R C 2.285 178.586 176.300 0.003 0.000 1.135 125 R CA 1.387 57.503 56.100 0.026 0.000 0.967 125 R CB -0.001 30.315 30.300 0.025 0.000 0.861 125 R HN 0.177 nan 8.270 nan 0.000 0.442 126 K N -0.001 120.395 120.400 -0.008 0.000 2.057 126 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 126 K C 2.098 178.668 176.600 -0.050 0.000 1.049 126 K CA 1.474 57.743 56.287 -0.031 0.000 0.931 126 K CB -0.158 32.320 32.500 -0.037 0.000 0.714 126 K HN 0.139 nan 8.250 nan 0.000 0.440 127 S N 1.281 116.954 115.700 -0.045 0.000 2.383 127 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 127 S C 1.794 176.370 174.600 -0.039 0.000 1.026 127 S CA 1.133 59.298 58.200 -0.057 0.000 0.981 127 S CB -0.044 63.124 63.200 -0.054 0.000 0.818 127 S HN 0.381 nan 8.310 nan 0.000 0.472 128 E N 1.411 121.604 120.200 -0.012 0.000 2.072 128 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 128 E C 2.405 178.997 176.600 -0.013 0.000 0.982 128 E CA 0.890 57.291 56.400 0.001 0.000 0.803 128 E CB -0.254 29.457 29.700 0.019 0.000 0.755 128 E HN 0.488 nan 8.360 nan 0.000 0.453 129 A N 1.635 124.442 122.820 -0.022 0.000 1.902 129 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 129 A C 2.233 179.785 177.584 -0.054 0.000 1.181 129 A CA 1.198 53.218 52.037 -0.028 0.000 0.623 129 A CB -0.628 18.357 19.000 -0.026 0.000 0.818 129 A HN 0.245 nan 8.150 nan 0.000 0.443 130 L N 0.448 121.612 121.223 -0.098 0.000 2.042 130 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 130 L C 2.411 179.157 176.870 -0.207 0.000 1.076 130 L CA 2.973 57.692 54.840 -0.201 0.000 0.749 130 L CB -0.720 41.162 42.059 -0.295 0.000 0.893 130 L HN 0.514 nan 8.230 nan 0.000 0.432 131 T N -3.855 110.644 114.554 -0.091 0.000 3.086 131 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 131 T C 1.757 176.490 174.700 0.056 0.000 1.074 131 T CA 0.304 62.437 62.100 0.055 0.000 0.988 131 T CB -0.341 68.576 68.868 0.083 0.000 0.988 131 T HN 0.339 nan 8.240 nan 0.000 0.530 132 A N 1.711 124.543 122.820 0.019 0.000 1.986 132 A HA 0.187 4.507 4.320 -0.000 0.000 0.220 132 A C 2.398 179.996 177.584 0.024 0.000 1.171 132 A CA 1.457 53.504 52.037 0.017 0.000 0.640 132 A CB -1.262 17.741 19.000 0.005 0.000 0.811 132 A HN 0.632 nan 8.150 nan 0.000 0.451 133 G N -0.864 107.958 108.800 0.038 0.000 3.042 133 G HA2 0.124 4.083 3.960 -0.000 0.000 0.212 133 G HA3 0.124 4.083 3.960 -0.000 0.000 0.212 133 G C 0.164 175.088 174.900 0.041 0.000 1.166 133 G CA -0.398 44.723 45.100 0.035 0.000 0.767 133 G HN 0.400 nan 8.290 nan 0.000 0.546 134 N N 0.825 119.560 118.700 0.058 0.000 2.508 134 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 134 N C 1.341 176.862 175.510 0.018 0.000 1.216 134 N CA 0.542 53.618 53.050 0.043 0.000 0.943 134 N CB 1.441 39.970 38.487 0.069 0.000 1.113 134 N HN 0.133 nan 8.380 nan 0.000 0.447 135 T N -2.935 111.621 114.554 0.004 0.000 3.054 135 T HA 0.294 4.644 4.350 -0.000 0.000 0.255 135 T C 0.995 175.690 174.700 -0.008 0.000 1.035 135 T CA -0.352 61.745 62.100 -0.005 0.000 0.941 135 T CB -0.000 68.862 68.868 -0.010 0.000 1.026 135 T HN 0.371 nan 8.240 nan 0.000 0.533 136 G N 1.773 110.571 108.800 -0.002 0.000 2.666 136 G HA2 0.526 4.485 3.960 -0.000 0.000 0.207 136 G HA3 0.526 4.485 3.960 -0.000 0.000 0.207 136 G C -0.263 174.636 174.900 -0.002 0.000 1.481 136 G CA -0.934 44.165 45.100 -0.002 0.000 1.071 136 G HN 0.455 nan 8.290 nan 0.000 0.572 137 L N 0.015 121.241 121.223 0.005 0.000 2.514 137 L HA 0.321 4.660 4.340 -0.000 0.000 0.280 137 L C 0.353 177.224 176.870 0.002 0.000 1.223 137 L CA 0.487 55.329 54.840 0.002 0.000 0.864 137 L CB 0.648 42.719 42.059 0.021 0.000 1.118 137 L HN 0.291 nan 8.230 nan 0.000 0.494 138 T N 6.587 121.127 114.554 -0.024 0.000 2.744 138 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 138 T C -0.666 174.022 174.700 -0.020 0.000 0.957 138 T CA -0.185 61.898 62.100 -0.029 0.000 1.002 138 T CB 0.608 69.435 68.868 -0.068 0.000 0.919 138 T HN 0.492 nan 8.240 nan 0.000 0.468 139 L N 5.124 126.358 121.223 0.018 0.000 2.298 139 L HA 0.524 4.863 4.340 -0.000 0.000 0.284 139 L C -0.732 176.170 176.870 0.054 0.000 1.013 139 L CA -0.408 54.461 54.840 0.048 0.000 0.824 139 L CB 0.666 42.766 42.059 0.067 0.000 1.221 139 L HN 0.490 nan 8.230 nan 0.000 0.418 140 N N 6.426 125.166 118.700 0.066 0.000 2.425 140 N HA 0.543 5.283 4.740 -0.000 0.000 0.268 140 N C -1.114 174.454 175.510 0.096 0.000 0.991 140 N CA -0.543 52.555 53.050 0.080 0.000 0.931 140 N CB 1.503 40.042 38.487 0.086 0.000 1.130 140 N HN 0.402 nan 8.380 nan 0.000 0.493 141 I N 1.849 122.482 120.570 0.104 0.000 2.362 141 I HA 0.367 4.536 4.170 -0.000 0.000 0.289 141 I C 0.286 176.454 176.117 0.084 0.000 0.994 141 I CA -0.972 60.391 61.300 0.105 0.000 1.158 141 I CB 0.995 39.105 38.000 0.184 0.000 1.315 141 I HN 0.518 nan 8.210 nan 0.000 0.451 142 A N 5.686 128.534 122.820 0.048 0.000 2.409 142 A HA 0.708 5.028 4.320 -0.000 0.000 0.262 142 A C 0.142 177.699 177.584 -0.045 0.000 1.113 142 A CA -0.273 51.805 52.037 0.068 0.000 0.790 142 A CB 0.290 19.409 19.000 0.199 0.000 1.046 142 A HN 0.884 nan 8.150 nan 0.000 0.496 143 A N 3.272 126.060 122.820 -0.052 0.000 2.385 143 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 143 A C 0.222 177.721 177.584 -0.142 0.000 1.094 143 A CA -0.416 51.491 52.037 -0.218 0.000 0.729 143 A CB 0.161 18.959 19.000 -0.336 0.000 1.194 143 A HN 1.761 nan 8.150 nan 0.000 0.442 144 N N 0.113 118.742 118.700 -0.118 0.000 2.725 144 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 144 N C -0.868 174.498 175.510 -0.239 0.000 1.031 144 N CA 1.340 54.295 53.050 -0.157 0.000 0.720 144 N CB -1.707 36.670 38.487 -0.184 0.000 0.930 144 N HN 0.874 nan 8.380 nan 0.000 0.543 145 Y N -0.311 119.922 120.300 -0.112 0.000 2.420 145 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 145 Y C 0.668 176.703 175.900 0.226 0.000 1.094 145 Y CA 0.102 58.221 58.100 0.032 0.000 1.126 145 Y CB 1.628 40.237 38.460 0.249 0.000 1.217 145 Y HN 0.192 nan 8.280 nan 0.000 0.462 146 G N 1.911 110.329 108.800 -0.636 0.000 2.731 146 G HA2 0.410 4.370 3.960 -0.000 0.000 0.298 146 G HA3 0.410 4.370 3.960 -0.000 0.000 0.298 146 G C 0.296 174.900 174.900 -0.494 0.000 1.424 146 G CA -0.350 44.589 45.100 -0.268 0.000 1.029 146 G HN 1.025 nan 8.290 nan 0.000 0.518 147 G N 0.676 109.408 108.800 -0.113 0.000 2.422 147 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 147 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 147 G C 1.615 176.511 174.900 -0.006 0.000 1.146 147 G CA 0.594 45.706 45.100 0.019 0.000 0.769 147 G HN 0.593 nan 8.290 nan 0.000 0.547 148 R N -1.144 119.365 120.500 0.016 0.000 2.090 148 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 148 R C 2.251 178.541 176.300 -0.018 0.000 1.110 148 R CA 1.082 57.191 56.100 0.015 0.000 0.973 148 R CB -0.392 29.932 30.300 0.041 0.000 0.869 148 R HN 0.559 nan 8.270 nan 0.000 0.440 149 W N 2.855 124.064 121.300 -0.151 0.000 2.358 149 W HA -0.207 4.453 4.660 0.000 0.000 0.303 149 W C 1.687 178.115 176.519 -0.152 0.000 1.208 149 W CA 1.611 58.864 57.345 -0.152 0.000 1.274 149 W CB -0.373 28.973 29.460 -0.191 0.000 1.138 149 W HN 0.008 nan 8.180 nan 0.000 0.515 150 D N 0.612 120.705 120.400 -0.512 0.000 2.092 150 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 150 D C 2.093 178.070 176.300 -0.538 0.000 0.994 150 D CA 2.492 56.082 54.000 -0.684 0.000 0.828 150 D CB -0.580 40.148 40.800 -0.121 0.000 0.963 150 D HN 0.336 nan 8.370 nan 0.000 0.450 151 I N -0.160 120.220 120.570 -0.317 0.000 2.179 151 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 151 I C 2.615 178.540 176.117 -0.321 0.000 1.088 151 I CA 0.492 61.620 61.300 -0.286 0.000 1.357 151 I CB -0.150 37.777 38.000 -0.122 0.000 1.051 151 I HN -0.059 nan 8.210 nan 0.000 0.409 152 V N 1.385 121.112 119.914 -0.311 0.000 2.332 152 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 152 V C 2.566 178.455 176.094 -0.342 0.000 1.055 152 V CA 2.371 64.510 62.300 -0.269 0.000 1.038 152 V CB -0.899 30.811 31.823 -0.188 0.000 0.651 152 V HN 0.602 nan 8.190 nan 0.000 0.450 153 Q N 1.278 120.737 119.800 -0.569 0.000 2.124 153 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 153 Q C 2.121 177.928 176.000 -0.322 0.000 0.977 153 Q CA 2.317 57.834 55.803 -0.478 0.000 0.850 153 Q CB -1.261 27.032 28.738 -0.740 0.000 0.901 153 Q HN 0.440 nan 8.270 nan 0.000 0.429 154 G N 0.621 109.216 108.800 -0.342 0.000 2.408 154 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 154 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 154 G C 1.476 176.217 174.900 -0.266 0.000 1.150 154 G CA 0.814 45.766 45.100 -0.247 0.000 0.776 154 G HN 0.263 nan 8.290 nan 0.000 0.542 155 V N 0.723 120.480 119.914 -0.262 0.000 2.407 155 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 155 V C 2.906 178.888 176.094 -0.187 0.000 1.055 155 V CA 1.808 63.977 62.300 -0.218 0.000 1.049 155 V CB -0.429 31.289 31.823 -0.174 0.000 0.662 155 V HN 0.326 nan 8.190 nan 0.000 0.455 156 R N -0.436 119.962 120.500 -0.169 0.000 2.120 156 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 156 R C 2.339 178.560 176.300 -0.132 0.000 1.123 156 R CA 1.316 57.340 56.100 -0.126 0.000 0.975 156 R CB -0.251 29.988 30.300 -0.102 0.000 0.866 156 R HN 0.628 nan 8.270 nan 0.000 0.446 157 Q N 0.289 119.989 119.800 -0.167 0.000 2.123 157 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 157 Q C 2.157 178.009 176.000 -0.247 0.000 0.966 157 Q CA 0.959 56.661 55.803 -0.168 0.000 0.845 157 Q CB 0.088 28.753 28.738 -0.122 0.000 0.907 157 Q HN 0.362 nan 8.270 nan 0.000 0.439 158 L N -0.106 120.922 121.223 -0.325 0.000 2.131 158 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 158 L C 2.491 179.257 176.870 -0.174 0.000 1.087 158 L CA 0.634 55.293 54.840 -0.302 0.000 0.767 158 L CB -0.583 41.287 42.059 -0.314 0.000 0.917 158 L HN 0.174 nan 8.230 nan 0.000 0.441 159 A N 0.071 122.805 122.820 -0.144 0.000 1.883 159 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 159 A C 2.208 179.744 177.584 -0.080 0.000 1.186 159 A CA 1.511 53.489 52.037 -0.097 0.000 0.624 159 A CB -0.368 18.582 19.000 -0.084 0.000 0.822 159 A HN 0.351 nan 8.150 nan 0.000 0.444 160 E N 0.222 120.373 120.200 -0.081 0.000 2.085 160 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 160 E C 1.998 178.564 176.600 -0.056 0.000 0.994 160 E CA 1.436 57.800 56.400 -0.059 0.000 0.801 160 E CB -0.324 29.344 29.700 -0.053 0.000 0.743 160 E HN 0.661 nan 8.360 nan 0.000 0.453 161 K N 0.486 120.842 120.400 -0.073 0.000 2.026 161 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 161 K C 2.324 178.894 176.600 -0.051 0.000 1.048 161 K CA 1.253 57.504 56.287 -0.061 0.000 0.929 161 K CB -0.206 32.247 32.500 -0.079 0.000 0.713 161 K HN -0.033 nan 8.250 nan 0.000 0.439 162 V N 1.611 121.489 119.914 -0.060 0.000 2.287 162 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 162 V C 2.502 178.574 176.094 -0.036 0.000 1.053 162 V CA 1.869 64.141 62.300 -0.047 0.000 1.027 162 V CB -0.591 31.201 31.823 -0.051 0.000 0.646 162 V HN 0.406 nan 8.190 nan 0.000 0.447 163 Q N -0.438 119.340 119.800 -0.037 0.000 2.096 163 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 163 Q C 2.200 178.186 176.000 -0.023 0.000 0.982 163 Q CA 1.493 57.279 55.803 -0.028 0.000 0.850 163 Q CB -0.054 28.667 28.738 -0.028 0.000 0.901 163 Q HN 0.581 nan 8.270 nan 0.000 0.422 164 Q N -1.041 118.745 119.800 -0.024 0.000 2.515 164 Q HA 0.014 4.354 4.340 -0.000 0.000 0.212 164 Q C 1.148 177.138 176.000 -0.016 0.000 0.970 164 Q CA 0.998 56.790 55.803 -0.018 0.000 0.941 164 Q CB 0.179 28.906 28.738 -0.018 0.000 0.998 164 Q HN 0.622 nan 8.270 nan 0.000 0.518 165 G N 1.160 109.949 108.800 -0.019 0.000 2.184 165 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 165 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 165 G C 0.735 175.626 174.900 -0.016 0.000 0.975 165 G CA 0.451 45.541 45.100 -0.016 0.000 0.642 165 G HN 0.374 nan 8.290 nan 0.000 0.536 166 N N -0.540 118.149 118.700 -0.018 0.000 2.398 166 N HA 0.251 4.991 4.740 -0.000 0.000 0.188 166 N C 0.079 175.576 175.510 -0.020 0.000 1.122 166 N CA 0.674 53.714 53.050 -0.017 0.000 0.866 166 N CB 0.608 39.085 38.487 -0.016 0.000 0.970 166 N HN 0.567 nan 8.380 nan 0.000 0.462 167 L N 1.123 122.331 121.223 -0.026 0.000 2.516 167 L HA 0.269 4.609 4.340 -0.000 0.000 0.267 167 L C -1.370 175.484 176.870 -0.028 0.000 0.957 167 L CA -0.551 54.271 54.840 -0.030 0.000 0.860 167 L CB 1.818 43.850 42.059 -0.045 0.000 1.265 167 L HN -0.189 nan 8.230 nan 0.000 0.403 168 Q N 5.521 125.308 119.800 -0.022 0.000 2.288 168 Q HA 0.343 4.683 4.340 -0.000 0.000 0.254 168 Q C -1.908 174.079 176.000 -0.022 0.000 0.932 168 Q CA -2.015 53.777 55.803 -0.019 0.000 0.902 168 Q CB 1.234 29.965 28.738 -0.013 0.000 1.203 168 Q HN 0.425 nan 8.270 nan 0.000 0.415 169 P HA -0.209 nan 4.420 nan 0.000 0.216 169 P C 0.691 177.981 177.300 -0.016 0.000 1.150 169 P CA 1.503 64.590 63.100 -0.023 0.000 0.843 169 P CB 0.199 31.887 31.700 -0.020 0.000 0.787 170 D N -0.849 119.544 120.400 -0.011 0.000 2.371 170 D HA -0.169 4.471 4.640 -0.000 0.000 0.221 170 D C 1.360 177.658 176.300 -0.003 0.000 0.986 170 D CA 0.700 54.697 54.000 -0.005 0.000 0.899 170 D CB -0.396 40.402 40.800 -0.003 0.000 0.902 170 D HN 0.322 nan 8.370 nan 0.000 0.530 171 Q N 0.076 119.871 119.800 -0.008 0.000 2.424 171 Q HA 0.192 4.532 4.340 -0.000 0.000 0.204 171 Q C 0.720 176.716 176.000 -0.006 0.000 0.933 171 Q CA 0.056 55.855 55.803 -0.006 0.000 0.929 171 Q CB 0.782 29.513 28.738 -0.011 0.000 1.037 171 Q HN 0.391 nan 8.270 nan 0.000 0.511 172 I N 3.115 123.676 120.570 -0.014 0.000 2.436 172 I HA -0.000 4.170 4.170 -0.000 0.000 0.289 172 I C -0.289 175.835 176.117 0.011 0.000 1.083 172 I CA -0.270 61.020 61.300 -0.017 0.000 1.372 172 I CB 0.261 38.237 38.000 -0.039 0.000 1.408 172 I HN 0.124 nan 8.210 nan 0.000 0.516 173 D N 3.468 123.887 120.400 0.031 0.000 2.714 173 D HA 0.233 4.872 4.640 -0.000 0.000 0.278 173 D C 0.373 176.742 176.300 0.115 0.000 1.102 173 D CA -0.719 53.320 54.000 0.064 0.000 1.108 173 D CB 0.619 41.453 40.800 0.057 0.000 1.444 173 D HN 0.364 nan 8.370 nan 0.000 0.568 174 E N -0.351 119.951 120.200 0.171 0.000 2.110 174 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 174 E C 0.002 176.786 176.600 0.306 0.000 0.988 174 E CA 0.976 57.571 56.400 0.324 0.000 0.804 174 E CB -0.073 29.790 29.700 0.272 0.000 0.745 174 E HN 0.439 nan 8.360 nan 0.000 0.458 178 N N 0.079 118.703 118.700 -0.128 0.000 2.149 178 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 178 N C 1.401 176.843 175.510 -0.114 0.000 1.019 178 N CA 1.914 54.960 53.050 -0.007 0.000 0.857 178 N CB 0.100 38.794 38.487 0.345 0.000 0.997 178 N HN 0.395 nan 8.380 nan 0.000 0.426 179 Q N -0.727 118.963 119.800 -0.185 0.000 2.500 179 Q HA -0.064 4.276 4.340 -0.000 0.000 0.213 179 Q C 0.412 175.751 176.000 -1.102 0.000 0.974 179 Q CA 0.955 56.409 55.803 -0.581 0.000 0.918 179 Q CB -0.170 28.326 28.738 -0.403 0.000 0.980 179 Q HN 0.686 nan 8.270 nan 0.000 0.505 180 H N -1.709 117.074 119.070 -0.478 0.000 2.784 180 H HA 0.177 4.733 4.556 -0.000 0.000 0.273 180 H C 0.256 175.418 175.328 -0.276 0.000 1.112 180 H CA -0.307 55.517 56.048 -0.374 0.000 1.162 180 H CB 0.655 30.240 29.762 -0.295 0.000 1.586 180 H HN -0.021 nan 8.280 nan 0.000 0.548 181 V N -2.126 117.679 119.914 -0.182 0.000 2.837 181 V HA 0.338 4.458 4.120 -0.000 0.000 0.310 181 V C 0.938 177.093 176.094 0.102 0.000 1.059 181 V CA -1.348 60.867 62.300 -0.141 0.000 1.004 181 V CB 1.133 32.765 31.823 -0.318 0.000 1.045 181 V HN 0.166 nan 8.190 nan 0.000 0.465 185 E N 2.708 122.632 120.200 -0.460 0.000 2.481 185 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 185 E C 0.351 176.904 176.600 -0.079 0.000 1.047 185 E CA -0.138 56.145 56.400 -0.196 0.000 0.867 185 E CB 0.472 30.020 29.700 -0.253 0.000 0.858 185 E HN 0.460 nan 8.360 nan 0.000 0.513 186 L N 0.864 122.053 121.223 -0.055 0.000 2.365 186 L HA 0.551 4.890 4.340 -0.000 0.000 0.267 186 L C 0.577 177.484 176.870 0.062 0.000 1.033 186 L CA -1.004 53.826 54.840 -0.016 0.000 0.802 186 L CB 0.990 43.019 42.059 -0.050 0.000 1.267 186 L HN -0.066 nan 8.230 nan 0.000 0.457 187 A N 1.079 123.940 122.820 0.067 0.000 2.520 187 A HA 0.310 4.630 4.320 -0.000 0.000 0.235 187 A C -2.283 175.428 177.584 0.212 0.000 1.065 187 A CA -0.674 51.432 52.037 0.114 0.000 0.764 187 A CB -0.793 18.265 19.000 0.097 0.000 1.002 187 A HN 0.404 nan 8.150 nan 0.000 0.502 188 P HA 0.161 nan 4.420 nan 0.000 0.269 188 P C -0.475 176.857 177.300 0.052 0.000 1.209 188 P CA -0.210 62.961 63.100 0.117 0.000 0.776 188 P CB 0.422 32.185 31.700 0.104 0.000 0.876 189 V N 3.647 123.477 119.914 -0.140 0.000 2.485 189 V HA -0.048 4.072 4.120 -0.000 0.000 0.287 189 V C 1.220 177.250 176.094 -0.107 0.000 1.022 189 V CA 1.067 63.152 62.300 -0.358 0.000 1.067 189 V CB 0.093 31.634 31.823 -0.468 0.000 0.967 189 V HN 0.616 nan 8.190 nan 0.000 0.479 190 D N 2.902 123.257 120.400 -0.076 0.000 2.323 190 D HA 0.154 4.793 4.640 -0.000 0.000 0.218 190 D C 0.133 176.436 176.300 0.006 0.000 0.973 190 D CA 0.664 54.657 54.000 -0.012 0.000 0.890 190 D CB 0.912 41.573 40.800 -0.231 0.000 1.011 190 D HN 0.356 nan 8.370 nan 0.000 0.499 191 L N 0.805 121.975 121.223 -0.088 0.000 2.464 191 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 191 L C -1.591 175.255 176.870 -0.041 0.000 0.965 191 L CA -0.671 54.153 54.840 -0.028 0.000 0.833 191 L CB 2.361 44.353 42.059 -0.111 0.000 1.296 191 L HN -0.356 nan 8.230 nan 0.000 0.405 192 V N 6.247 126.140 119.914 -0.035 0.000 2.448 192 V HA 0.542 4.661 4.120 -0.000 0.000 0.295 192 V C -0.082 175.964 176.094 -0.080 0.000 1.025 192 V CA -0.360 61.911 62.300 -0.049 0.000 0.859 192 V CB 1.610 33.396 31.823 -0.062 0.000 0.988 192 V HN 0.622 nan 8.190 nan 0.000 0.431 193 I N 5.086 125.614 120.570 -0.069 0.000 2.404 193 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 193 I C 0.033 176.092 176.117 -0.097 0.000 0.992 193 I CA -0.512 60.748 61.300 -0.067 0.000 1.149 193 I CB 1.667 39.586 38.000 -0.134 0.000 1.315 193 I HN 0.533 nan 8.210 nan 0.000 0.446 194 R N 4.688 125.152 120.500 -0.059 0.000 2.439 194 R HA 0.498 4.838 4.340 -0.000 0.000 0.310 194 R C -0.450 175.916 176.300 0.109 0.000 0.955 194 R CA -0.394 55.733 56.100 0.045 0.000 0.853 194 R CB 1.471 31.914 30.300 0.238 0.000 1.171 194 R HN 0.800 nan 8.270 nan 0.000 0.449 195 T N 0.269 114.852 114.554 0.049 0.000 2.881 195 T HA 0.561 4.911 4.350 -0.000 0.000 0.278 195 T C 1.030 175.816 174.700 0.142 0.000 0.982 195 T CA 0.230 62.407 62.100 0.127 0.000 0.989 195 T CB 1.662 70.626 68.868 0.160 0.000 1.058 195 T HN 0.800 nan 8.240 nan 0.000 0.529 196 G N -0.735 108.164 108.800 0.165 0.000 2.194 196 G HA2 0.169 4.129 3.960 -0.000 0.000 0.236 196 G HA3 0.169 4.129 3.960 -0.000 0.000 0.236 196 G C 1.175 176.132 174.900 0.094 0.000 0.987 196 G CA 0.529 45.712 45.100 0.138 0.000 0.635 196 G HN 2.352 nan 8.290 nan 0.000 0.520 197 G N -1.110 107.754 108.800 0.107 0.000 2.217 197 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 197 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 197 G C 0.133 174.986 174.900 -0.079 0.000 0.990 197 G CA 0.967 46.098 45.100 0.052 0.000 0.627 197 G HN 0.993 nan 8.290 nan 0.000 0.522 198 E N 0.509 120.667 120.200 -0.071 0.000 2.343 198 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 198 E C -0.156 176.361 176.600 -0.138 0.000 1.047 198 E CA -0.297 55.985 56.400 -0.197 0.000 0.874 198 E CB 0.378 29.952 29.700 -0.210 0.000 1.033 198 E HN 0.651 nan 8.360 nan 0.000 0.409 199 H N 2.206 120.999 119.070 -0.463 0.000 2.328 199 H HA 0.390 4.946 4.556 -0.000 0.000 0.230 199 H C -0.147 174.821 175.328 -0.600 0.000 1.481 199 H CA -0.348 55.100 56.048 -1.000 0.000 1.306 199 H CB 0.474 29.704 29.762 -0.887 0.000 1.531 199 H HN 0.067 nan 8.280 nan 0.000 0.533 200 R N 0.368 120.760 120.500 -0.180 0.000 2.734 200 R HA 0.260 4.600 4.340 -0.000 0.000 0.271 200 R C -0.003 176.351 176.300 0.090 0.000 1.021 200 R CA -0.863 55.219 56.100 -0.031 0.000 0.893 200 R CB 1.472 31.735 30.300 -0.062 0.000 1.244 200 R HN 0.162 nan 8.270 nan 0.000 0.464 201 I N 0.519 121.150 120.570 0.102 0.000 3.030 201 I HA -0.018 4.151 4.170 -0.000 0.000 0.270 201 I C 0.231 176.406 176.117 0.097 0.000 1.211 201 I CA 0.856 62.231 61.300 0.124 0.000 1.479 201 I CB -0.604 37.457 38.000 0.102 0.000 1.105 201 I HN 0.691 nan 8.210 nan 0.000 0.447 202 S N 2.499 118.251 115.700 0.086 0.000 3.549 202 S HA -0.261 4.209 4.470 -0.000 0.000 0.366 202 S C 0.726 175.440 174.600 0.190 0.000 1.012 202 S CA 0.938 59.236 58.200 0.163 0.000 1.141 202 S CB -1.819 61.520 63.200 0.232 0.000 0.910 202 S HN 0.683 nan 8.310 nan 0.000 0.471 203 N N -1.089 117.693 118.700 0.137 0.000 2.721 203 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 203 N C -0.114 175.492 175.510 0.159 0.000 1.072 203 N CA 1.302 54.433 53.050 0.136 0.000 0.710 203 N CB -1.307 37.264 38.487 0.141 0.000 0.993 203 N HN 0.584 nan 8.380 nan 0.000 0.547 204 F N 0.581 120.435 119.950 -0.160 0.000 2.310 204 F HA 0.484 5.011 4.527 -0.000 0.000 0.209 204 F C 0.773 176.639 175.800 0.109 0.000 0.781 204 F CA -0.629 57.189 58.000 -0.303 0.000 1.090 204 F CB -0.436 38.143 39.000 -0.702 0.000 2.167 204 F HN 0.004 nan 8.300 nan 0.000 0.662 205 L N 2.239 123.134 121.223 -0.547 0.000 2.525 205 L HA -0.021 4.319 4.340 -0.000 0.000 0.278 205 L C 0.490 177.286 176.870 -0.123 0.000 1.218 205 L CA 0.212 54.844 54.840 -0.346 0.000 0.878 205 L CB -0.050 41.576 42.059 -0.722 0.000 1.127 205 L HN 0.602 nan 8.230 nan 0.000 0.492 206 L N 2.427 123.661 121.223 0.018 0.000 2.738 206 L HA 0.036 4.376 4.340 -0.000 0.000 0.175 206 L C 1.857 178.755 176.870 0.046 0.000 1.125 206 L CA 0.108 54.965 54.840 0.028 0.000 0.857 206 L CB -0.503 41.597 42.059 0.069 0.000 1.300 206 L HN 0.756 nan 8.230 nan 0.000 0.499 207 W N 2.136 123.402 121.300 -0.057 0.000 2.338 207 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 207 W C 1.893 178.374 176.519 -0.063 0.000 1.212 207 W CA 1.971 59.284 57.345 -0.053 0.000 1.264 207 W CB -0.002 29.441 29.460 -0.027 0.000 1.142 207 W HN 0.281 nan 8.180 nan 0.000 0.512 208 Q N 0.386 120.299 119.800 0.190 0.000 2.369 208 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 208 Q C 1.792 177.746 176.000 -0.078 0.000 0.963 208 Q CA 1.622 57.469 55.803 0.073 0.000 0.894 208 Q CB -0.517 28.232 28.738 0.018 0.000 0.965 208 Q HN 0.611 nan 8.270 nan 0.000 0.475 209 I N -4.362 116.128 120.570 -0.132 0.000 3.891 209 I HA 0.435 4.604 4.170 -0.000 0.000 0.331 209 I C 1.406 177.405 176.117 -0.197 0.000 1.406 209 I CA -0.127 61.083 61.300 -0.149 0.000 1.139 209 I CB 0.105 38.015 38.000 -0.150 0.000 1.056 209 I HN -0.075 nan 8.210 nan 0.000 0.399 210 A N 1.295 123.923 122.820 -0.320 0.000 1.948 210 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 210 A C 1.539 178.678 177.584 -0.743 0.000 1.177 210 A CA 1.814 53.494 52.037 -0.595 0.000 0.636 210 A CB -0.782 17.702 19.000 -0.860 0.000 0.815 210 A HN 0.682 nan 8.150 nan 0.000 0.449 211 Y N -1.642 118.612 120.300 -0.077 0.000 2.588 211 Y HA 0.567 5.117 4.550 -0.000 0.000 0.247 211 Y C 1.087 176.989 175.900 0.003 0.000 1.157 211 Y CA -0.674 57.405 58.100 -0.036 0.000 1.215 211 Y CB -0.256 38.186 38.460 -0.030 0.000 1.245 211 Y HN 0.304 nan 8.280 nan 0.000 0.534 212 A N 0.698 123.557 122.820 0.065 0.000 2.371 212 A HA 0.314 4.634 4.320 -0.000 0.000 0.257 212 A C 0.105 177.744 177.584 0.091 0.000 1.089 212 A CA -0.381 51.704 52.037 0.080 0.000 0.794 212 A CB 0.210 19.204 19.000 -0.009 0.000 1.029 212 A HN 0.303 nan 8.150 nan 0.000 0.488 213 E N 1.182 121.487 120.200 0.175 0.000 2.360 213 E HA 0.390 4.740 4.350 -0.000 0.000 0.269 213 E C -1.074 175.568 176.600 0.070 0.000 1.022 213 E CA 0.218 56.716 56.400 0.163 0.000 0.887 213 E CB 0.257 30.158 29.700 0.335 0.000 0.990 213 E HN 0.461 nan 8.360 nan 0.000 0.426 214 L N 5.276 126.497 121.223 -0.004 0.000 2.313 214 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 214 L C -0.989 175.719 176.870 -0.269 0.000 1.013 214 L CA -1.083 53.643 54.840 -0.191 0.000 0.816 214 L CB 0.926 42.871 42.059 -0.190 0.000 1.236 214 L HN 0.631 nan 8.230 nan 0.000 0.419 215 Y N 3.859 123.836 120.300 -0.539 0.000 2.326 215 Y HA 0.542 5.092 4.550 -0.000 0.000 0.329 215 Y C -1.284 174.290 175.900 -0.543 0.000 0.973 215 Y CA -0.732 57.137 58.100 -0.384 0.000 1.162 215 Y CB 1.133 39.523 38.460 -0.117 0.000 1.147 215 Y HN 0.296 nan 8.280 nan 0.000 0.456 216 F N 3.704 123.421 119.950 -0.388 0.000 2.436 216 F HA 0.577 5.104 4.527 -0.000 0.000 0.340 216 F C 0.299 175.894 175.800 -0.342 0.000 1.113 216 F CA -0.670 57.165 58.000 -0.275 0.000 1.022 216 F CB 2.109 40.903 39.000 -0.344 0.000 1.128 216 F HN 0.374 nan 8.300 nan 0.000 0.466 217 T N 1.163 115.766 114.554 0.082 0.000 2.893 217 T HA 0.280 4.630 4.350 -0.000 0.000 0.293 217 T C 0.327 175.133 174.700 0.177 0.000 1.027 217 T CA -0.668 61.494 62.100 0.103 0.000 0.988 217 T CB 1.154 70.166 68.868 0.241 0.000 1.043 217 T HN 0.506 nan 8.240 nan 0.000 0.461 218 D N 1.840 122.330 120.400 0.150 0.000 2.312 218 D HA 0.053 4.692 4.640 -0.000 0.000 0.211 218 D C 0.936 177.328 176.300 0.154 0.000 0.964 218 D CA 0.529 54.612 54.000 0.138 0.000 0.877 218 D CB -0.067 40.795 40.800 0.103 0.000 0.924 218 D HN 0.375 nan 8.370 nan 0.000 0.515 219 V N 2.151 122.176 119.914 0.185 0.000 2.617 219 V HA -0.102 4.018 4.120 -0.000 0.000 0.304 219 V C 0.902 177.128 176.094 0.220 0.000 1.040 219 V CA 0.021 62.443 62.300 0.202 0.000 1.149 219 V CB 0.236 32.203 31.823 0.239 0.000 0.914 219 V HN 0.041 nan 8.190 nan 0.000 0.487 220 L N 5.107 126.456 121.223 0.210 0.000 2.397 220 L HA 0.100 4.440 4.340 -0.000 0.000 0.271 220 L C 1.448 178.419 176.870 0.168 0.000 1.148 220 L CA -0.116 54.858 54.840 0.222 0.000 0.825 220 L CB 0.380 42.617 42.059 0.296 0.000 1.117 220 L HN 0.856 nan 8.230 nan 0.000 0.456 221 W N 4.246 125.550 121.300 0.005 0.000 2.305 221 W HA -0.163 4.497 4.660 -0.000 0.000 0.308 221 W C -0.937 175.503 176.519 -0.132 0.000 1.226 221 W CA 1.605 58.913 57.345 -0.062 0.000 1.253 221 W CB -0.900 28.502 29.460 -0.096 0.000 1.146 221 W HN 0.495 nan 8.180 nan 0.000 0.507 222 P HA -0.116 nan 4.420 nan 0.000 0.222 222 P C 0.855 177.750 177.300 -0.676 0.000 1.147 222 P CA 1.898 64.432 63.100 -0.943 0.000 0.790 222 P CB -0.263 30.351 31.700 -1.810 0.000 0.780 223 D N -2.155 118.029 120.400 -0.361 0.000 2.354 223 D HA 0.017 4.656 4.640 -0.000 0.000 0.209 223 D C 0.276 176.492 176.300 -0.141 0.000 1.015 223 D CA -0.004 53.924 54.000 -0.120 0.000 0.867 223 D CB -0.361 40.496 40.800 0.096 0.000 0.933 223 D HN 0.153 nan 8.370 nan 0.000 0.520 224 F N 3.138 122.856 119.950 -0.386 0.000 2.519 224 F HA 0.082 4.609 4.527 -0.000 0.000 0.375 224 F C 0.534 176.090 175.800 -0.408 0.000 1.084 224 F CA -0.568 57.213 58.000 -0.366 0.000 1.147 224 F CB 0.229 38.954 39.000 -0.458 0.000 1.088 224 F HN -0.146 nan 8.300 nan 0.000 0.555 225 D N 2.673 122.691 120.400 -0.636 0.000 2.666 225 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 225 D C 0.709 176.655 176.300 -0.590 0.000 1.143 225 D CA -0.455 53.262 54.000 -0.472 0.000 1.096 225 D CB 0.322 40.954 40.800 -0.281 0.000 1.260 225 D HN 0.364 nan 8.370 nan 0.000 0.633 226 E N -0.650 119.308 120.200 -0.403 0.000 2.085 226 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 226 E C 1.919 178.186 176.600 -0.556 0.000 0.994 226 E CA 1.569 57.638 56.400 -0.552 0.000 0.801 226 E CB -0.130 29.466 29.700 -0.173 0.000 0.743 226 E HN 0.412 nan 8.360 nan 0.000 0.453 227 Q N 0.326 119.927 119.800 -0.333 0.000 2.119 227 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 227 Q C 1.477 177.307 176.000 -0.283 0.000 0.972 227 Q CA 1.093 56.758 55.803 -0.230 0.000 0.847 227 Q CB 0.005 28.663 28.738 -0.133 0.000 0.903 227 Q HN 0.386 nan 8.270 nan 0.000 0.433 228 D N 0.115 120.243 120.400 -0.452 0.000 2.117 228 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 228 D C 1.647 177.649 176.300 -0.497 0.000 0.987 228 D CA 0.808 54.501 54.000 -0.512 0.000 0.829 228 D CB -0.142 40.093 40.800 -0.942 0.000 0.961 228 D HN 0.109 nan 8.370 nan 0.000 0.460 229 F N 2.044 121.432 119.950 -0.937 0.000 2.113 229 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 229 F C 2.388 177.963 175.800 -0.375 0.000 1.103 229 F CA 1.077 58.744 58.000 -0.555 0.000 1.248 229 F CB -0.436 38.024 39.000 -0.899 0.000 0.999 229 F HN -0.062 nan 8.300 nan 0.000 0.475 230 E N -0.433 119.637 120.200 -0.217 0.000 2.118 230 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 230 E C 2.442 179.055 176.600 0.020 0.000 0.992 230 E CA 1.237 57.653 56.400 0.027 0.000 0.804 230 E CB -0.676 29.050 29.700 0.045 0.000 0.741 230 E HN 0.455 nan 8.360 nan 0.000 0.458 231 G N 0.509 109.290 108.800 -0.031 0.000 2.422 231 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 231 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 231 G C 1.613 176.439 174.900 -0.124 0.000 1.146 231 G CA 0.884 45.983 45.100 -0.001 0.000 0.769 231 G HN 0.416 nan 8.290 nan 0.000 0.547 232 A N 0.483 123.114 122.820 -0.314 0.000 1.897 232 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 232 A C 2.405 179.842 177.584 -0.245 0.000 1.181 232 A CA 0.969 52.513 52.037 -0.822 0.000 0.620 232 A CB -0.328 18.257 19.000 -0.691 0.000 0.821 232 A HN 0.335 nan 8.150 nan 0.000 0.443 233 L N -0.166 121.056 121.223 -0.002 0.000 2.083 233 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 233 L C 2.154 179.128 176.870 0.174 0.000 1.083 233 L CA 1.174 56.063 54.840 0.082 0.000 0.752 233 L CB -0.659 41.383 42.059 -0.028 0.000 0.899 233 L HN 0.357 nan 8.230 nan 0.000 0.433 234 N N 0.347 119.114 118.700 0.111 0.000 2.188 234 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 234 N C 1.885 177.469 175.510 0.125 0.000 1.018 234 N CA 1.400 54.525 53.050 0.126 0.000 0.858 234 N CB -0.271 38.273 38.487 0.094 0.000 0.989 234 N HN 0.289 nan 8.380 nan 0.000 0.426 235 A N 0.537 123.420 122.820 0.105 0.000 1.902 235 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 235 A C 2.108 179.779 177.584 0.145 0.000 1.181 235 A CA 0.901 53.025 52.037 0.145 0.000 0.623 235 A CB -0.954 18.190 19.000 0.239 0.000 0.818 235 A HN 0.281 nan 8.150 nan 0.000 0.443 236 F N 1.107 121.080 119.950 0.038 0.000 2.069 236 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 236 F C 2.543 178.386 175.800 0.071 0.000 1.113 236 F CA 1.472 59.507 58.000 0.059 0.000 1.214 236 F CB -0.531 38.509 39.000 0.067 0.000 0.978 236 F HN 0.248 nan 8.300 nan 0.000 0.474 237 A N 0.274 123.215 122.820 0.201 0.000 1.908 237 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 237 A C 1.929 179.492 177.584 -0.036 0.000 1.181 237 A CA 2.246 54.339 52.037 0.094 0.000 0.627 237 A CB -1.256 17.855 19.000 0.185 0.000 0.818 237 A HN 0.667 nan 8.150 nan 0.000 0.445 238 N N -1.519 117.178 118.700 -0.006 0.000 2.457 238 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 238 N C 1.772 177.250 175.510 -0.053 0.000 1.050 238 N CA 0.577 53.619 53.050 -0.013 0.000 0.906 238 N CB -0.003 38.500 38.487 0.027 0.000 0.968 238 N HN 0.438 nan 8.380 nan 0.000 0.445 239 R N 0.130 120.566 120.500 -0.107 0.000 2.206 239 R HA 0.122 4.462 4.340 -0.000 0.000 0.198 239 R C 0.567 176.739 176.300 -0.212 0.000 0.986 239 R CA 0.083 56.109 56.100 -0.123 0.000 1.029 239 R CB 0.306 30.556 30.300 -0.085 0.000 0.966 239 R HN 0.107 nan 8.270 nan 0.000 0.487 240 E N 0.000 119.973 120.200 -0.379 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.156 56.400 -0.406 0.000 0.976 240 E CB 0.000 29.299 29.700 -0.668 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440