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 2c8u_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIQMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SD 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.362 176.300 0.104 0.000 2.045 4 D CA 0.000 54.035 54.000 0.058 0.000 0.868 4 D CB 0.000 40.828 40.800 0.046 0.000 0.688 5 H N 1.843 120.913 119.070 -0.000 0.000 2.541 5 H HA 0.643 5.187 4.556 -0.019 0.000 0.316 5 H C -0.513 174.818 175.328 0.006 0.000 1.043 5 H CA -0.240 55.811 56.048 0.005 0.000 1.232 5 H CB 0.436 30.193 29.762 -0.009 0.000 1.406 5 H HN 0.232 nan 8.280 nan 0.000 0.469 6 I N 5.085 125.428 120.570 -0.378 0.000 2.354 6 I HA 0.252 4.410 4.170 -0.020 0.000 0.292 6 I C -0.233 175.679 176.117 -0.342 0.000 0.989 6 I CA -0.568 60.580 61.300 -0.252 0.000 1.188 6 I CB 1.212 39.169 38.000 -0.071 0.000 1.342 6 I HN 0.437 nan 8.210 nan 0.000 0.457 7 K N 5.412 125.685 120.400 -0.213 0.000 2.323 7 K HA 0.577 4.885 4.320 -0.020 0.000 0.259 7 K C -1.308 175.309 176.600 0.027 0.000 0.947 7 K CA -0.567 55.677 56.287 -0.071 0.000 0.819 7 K CB 1.663 34.145 32.500 -0.030 0.000 1.109 7 K HN 0.339 nan 8.250 nan 0.000 0.429 8 V N 6.478 126.475 119.914 0.138 0.000 2.333 8 V HA 0.351 4.459 4.120 -0.020 0.000 0.274 8 V C -0.104 176.194 176.094 0.341 0.000 1.028 8 V CA -0.626 61.778 62.300 0.174 0.000 0.851 8 V CB 0.669 32.550 31.823 0.097 0.000 1.000 8 V HN 0.663 nan 8.190 nan 0.000 0.456 9 I N 7.337 128.088 120.570 0.301 0.000 2.321 9 I HA 0.615 4.773 4.170 -0.020 0.000 0.291 9 I C -0.372 175.953 176.117 0.346 0.000 0.998 9 I CA -0.462 61.015 61.300 0.295 0.000 1.227 9 I CB 0.958 39.124 38.000 0.276 0.000 1.368 9 I HN 0.763 nan 8.210 nan 0.000 0.466 10 Y N 4.347 124.704 120.300 0.095 0.000 2.725 10 Y HA 0.434 4.973 4.550 -0.019 0.000 0.333 10 Y C -0.435 175.526 175.900 0.102 0.000 1.242 10 Y CA -1.188 56.952 58.100 0.067 0.000 1.059 10 Y CB 0.435 38.933 38.460 0.062 0.000 1.306 10 Y HN 0.336 nan 8.280 nan 0.000 0.454 11 F N 1.626 121.596 119.950 0.033 0.000 2.084 11 F HA 0.279 4.794 4.527 -0.020 0.000 0.283 11 F C 0.415 176.228 175.800 0.020 0.000 1.141 11 F CA 1.515 59.476 58.000 -0.066 0.000 1.146 11 F CB -0.290 38.636 39.000 -0.123 0.000 1.035 11 F HN 0.706 nan 8.300 nan 0.000 0.485 12 N N 0.769 119.202 118.700 -0.446 0.000 2.681 12 N HA -0.074 4.655 4.740 -0.020 0.000 0.265 12 N C 0.099 175.774 175.510 0.274 0.000 1.157 12 N CA 0.988 54.004 53.050 -0.056 0.000 0.674 12 N CB -1.107 37.373 38.487 -0.012 0.000 0.887 12 N HN 1.103 nan 8.380 nan 0.000 0.557 13 G N 0.593 109.529 108.800 0.227 0.000 2.134 13 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.225 13 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.225 13 G C 0.161 175.103 174.900 0.069 0.000 1.944 13 G CA -0.071 45.122 45.100 0.155 0.000 1.512 13 G HN 0.289 nan 8.290 nan 0.000 0.493 14 R N 2.508 123.045 120.500 0.062 0.000 2.515 14 R HA 0.377 4.705 4.340 -0.020 0.000 0.294 14 R C 1.181 177.620 176.300 0.231 0.000 1.021 14 R CA 0.719 56.901 56.100 0.137 0.000 1.081 14 R CB 0.274 30.672 30.300 0.164 0.000 1.263 14 R HN 0.573 nan 8.270 nan 0.000 0.557 15 G N -0.081 108.805 108.800 0.143 0.000 2.630 15 G HA2 0.101 4.049 3.960 -0.020 0.000 0.223 15 G HA3 0.101 4.049 3.960 -0.020 0.000 0.223 15 G C 0.688 175.680 174.900 0.154 0.000 1.434 15 G CA -0.507 44.691 45.100 0.162 0.000 1.057 15 G HN 0.114 nan 8.290 nan 0.000 0.570 16 R N -0.385 120.190 120.500 0.125 0.000 2.280 16 R HA 0.053 4.381 4.340 -0.020 0.000 0.207 16 R C 2.509 178.822 176.300 0.022 0.000 1.043 16 R CA 0.761 56.922 56.100 0.101 0.000 1.006 16 R CB -0.154 30.202 30.300 0.094 0.000 0.885 16 R HN 0.394 nan 8.270 nan 0.000 0.467 17 A N 1.095 123.889 122.820 -0.042 0.000 2.121 17 A HA -0.148 4.160 4.320 -0.020 0.000 0.218 17 A C 1.672 179.147 177.584 -0.182 0.000 1.154 17 A CA 0.964 52.897 52.037 -0.173 0.000 0.679 17 A CB -0.156 18.571 19.000 -0.456 0.000 0.795 17 A HN 0.307 nan 8.150 nan 0.000 0.458 18 E N 0.271 120.410 120.200 -0.101 0.000 2.110 18 E HA -0.179 4.159 4.350 -0.020 0.000 0.193 18 E C 2.346 178.887 176.600 -0.097 0.000 0.988 18 E CA 1.484 57.843 56.400 -0.068 0.000 0.804 18 E CB -0.147 29.541 29.700 -0.020 0.000 0.745 18 E HN 0.828 nan 8.360 nan 0.000 0.458 19 S N 0.551 116.203 115.700 -0.080 0.000 2.383 19 S HA -0.110 4.348 4.470 -0.020 0.000 0.227 19 S C 2.019 176.546 174.600 -0.123 0.000 1.026 19 S CA 0.625 58.775 58.200 -0.084 0.000 0.981 19 S CB -0.358 62.818 63.200 -0.040 0.000 0.818 19 S HN 0.164 nan 8.310 nan 0.000 0.472 20 I N 1.741 122.225 120.570 -0.142 0.000 2.193 20 I HA -0.168 3.990 4.170 -0.020 0.000 0.240 20 I C 3.025 178.945 176.117 -0.328 0.000 1.084 20 I CA 1.384 62.570 61.300 -0.190 0.000 1.365 20 I CB -0.496 37.400 38.000 -0.173 0.000 1.064 20 I HN 0.328 nan 8.210 nan 0.000 0.410 21 Q N 0.325 119.902 119.800 -0.372 0.000 2.050 21 Q HA -0.204 4.124 4.340 -0.020 0.000 0.202 21 Q C 2.328 178.038 176.000 -0.483 0.000 0.980 21 Q CA 1.642 57.146 55.803 -0.498 0.000 0.840 21 Q CB -0.198 28.395 28.738 -0.242 0.000 0.898 21 Q HN 0.495 nan 8.270 nan 0.000 0.424 22 M N -0.111 119.240 119.600 -0.416 0.000 2.159 22 M HA -0.158 4.310 4.480 -0.020 0.000 0.263 22 M C 2.143 178.272 176.300 -0.285 0.000 1.063 22 M CA 1.353 56.400 55.300 -0.422 0.000 1.110 22 M CB -0.331 32.109 32.600 -0.266 0.000 1.374 22 M HN 0.226 nan 8.290 nan 0.000 0.411 23 T N 1.436 115.856 114.554 -0.224 0.000 2.652 23 T HA -0.138 4.200 4.350 -0.020 0.000 0.267 23 T C 1.816 176.399 174.700 -0.195 0.000 1.039 23 T CA 1.329 63.329 62.100 -0.167 0.000 1.153 23 T CB -0.480 68.317 68.868 -0.117 0.000 0.863 23 T HN 0.316 nan 8.240 nan 0.000 0.428 24 L N 0.735 121.806 121.223 -0.253 0.000 2.042 24 L HA -0.106 4.222 4.340 -0.020 0.000 0.210 24 L C 2.722 179.514 176.870 -0.131 0.000 1.076 24 L CA 0.937 55.641 54.840 -0.227 0.000 0.749 24 L CB -0.880 40.967 42.059 -0.354 0.000 0.893 24 L HN 0.136 nan 8.230 nan 0.000 0.432 25 V N 0.220 120.052 119.914 -0.137 0.000 2.332 25 V HA -0.320 3.788 4.120 -0.020 0.000 0.248 25 V C 2.738 178.765 176.094 -0.112 0.000 1.055 25 V CA 1.980 64.219 62.300 -0.103 0.000 1.038 25 V CB -0.911 30.751 31.823 -0.268 0.000 0.651 25 V HN 0.506 nan 8.190 nan 0.000 0.450 26 A N -0.289 122.446 122.820 -0.142 0.000 1.968 26 A HA 0.064 4.372 4.320 -0.020 0.000 0.217 26 A C 2.253 179.776 177.584 -0.102 0.000 1.169 26 A CA 1.542 53.517 52.037 -0.103 0.000 0.638 26 A CB -0.545 18.400 19.000 -0.093 0.000 0.812 26 A HN 0.578 nan 8.150 nan 0.000 0.446 27 A N -1.204 121.519 122.820 -0.161 0.000 2.235 27 A HA 0.393 4.701 4.320 -0.020 0.000 0.208 27 A C 1.692 179.142 177.584 -0.224 0.000 1.172 27 A CA 1.082 52.965 52.037 -0.257 0.000 0.786 27 A CB -1.138 17.524 19.000 -0.563 0.000 0.804 27 A HN 1.861 nan 8.150 nan 0.000 0.479 28 G N -0.844 107.878 108.800 -0.130 0.000 2.295 28 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.287 28 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.287 28 G C -0.098 174.758 174.900 -0.073 0.000 1.055 28 G CA 0.359 45.414 45.100 -0.074 0.000 0.922 28 G HN 0.841 nan 8.290 nan 0.000 0.503 29 V N 0.895 120.764 119.914 -0.075 0.000 2.417 29 V HA 0.342 4.450 4.120 -0.020 0.000 0.291 29 V C 0.626 176.776 176.094 0.093 0.000 1.024 29 V CA -1.169 61.111 62.300 -0.033 0.000 0.861 29 V CB 1.625 33.383 31.823 -0.108 0.000 0.985 29 V HN 0.439 nan 8.190 nan 0.000 0.436 30 N N 3.528 122.269 118.700 0.069 0.000 2.525 30 N HA 0.498 5.226 4.740 -0.020 0.000 0.271 30 N C -1.211 174.375 175.510 0.127 0.000 1.194 30 N CA 0.003 53.083 53.050 0.051 0.000 0.964 30 N CB 1.489 39.978 38.487 0.004 0.000 1.126 30 N HN 0.759 nan 8.380 nan 0.000 0.452 31 Y N -1.666 118.606 120.300 -0.046 0.000 2.656 31 Y HA 0.394 4.933 4.550 -0.019 0.000 0.334 31 Y C -1.213 174.659 175.900 -0.048 0.000 1.179 31 Y CA -1.217 56.829 58.100 -0.091 0.000 1.050 31 Y CB 0.975 39.385 38.460 -0.083 0.000 1.308 31 Y HN 0.338 nan 8.280 nan 0.000 0.456 32 E N 1.595 121.809 120.200 0.023 0.000 2.158 32 E HA 0.264 4.602 4.350 -0.020 0.000 0.271 32 E C -1.486 175.238 176.600 0.205 0.000 0.911 32 E CA -0.821 55.606 56.400 0.045 0.000 0.767 32 E CB 1.055 30.810 29.700 0.091 0.000 1.120 32 E HN 0.665 nan 8.360 nan 0.000 0.405 33 D N 3.510 124.041 120.400 0.218 0.000 2.277 33 D HA 0.122 4.750 4.640 -0.020 0.000 0.249 33 D C -0.686 175.745 176.300 0.217 0.000 1.134 33 D CA 0.181 54.396 54.000 0.360 0.000 0.863 33 D CB 1.326 42.384 40.800 0.430 0.000 1.143 33 D HN 0.431 nan 8.370 nan 0.000 0.458 34 E N 2.381 122.694 120.200 0.188 0.000 2.182 34 E HA 0.253 4.592 4.350 -0.020 0.000 0.258 34 E C -0.777 175.727 176.600 -0.160 0.000 0.879 34 E CA -0.727 55.704 56.400 0.052 0.000 0.754 34 E CB 1.072 30.833 29.700 0.102 0.000 1.162 34 E HN 0.181 nan 8.360 nan 0.000 0.419 35 R N 4.821 125.170 120.500 -0.251 0.000 2.312 35 R HA 0.364 4.692 4.340 -0.020 0.000 0.311 35 R C -0.540 175.670 176.300 -0.150 0.000 1.004 35 R CA -0.662 55.165 56.100 -0.456 0.000 0.902 35 R CB 0.756 30.808 30.300 -0.413 0.000 1.073 35 R HN 0.510 nan 8.270 nan 0.000 0.457 36 I N 3.518 124.038 120.570 -0.083 0.000 2.339 36 I HA 0.120 4.278 4.170 -0.020 0.000 0.290 36 I C 0.710 176.932 176.117 0.175 0.000 0.994 36 I CA -0.362 60.981 61.300 0.072 0.000 1.191 36 I CB 1.275 39.343 38.000 0.112 0.000 1.343 36 I HN 0.655 nan 8.210 nan 0.000 0.458 37 S N 5.140 120.947 115.700 0.178 0.000 2.593 37 S HA 0.161 4.620 4.470 -0.020 0.000 0.269 37 S C 1.093 175.829 174.600 0.226 0.000 1.334 37 S CA -0.289 58.062 58.200 0.252 0.000 1.015 37 S CB 0.835 64.153 63.200 0.197 0.000 0.912 37 S HN 0.528 nan 8.310 nan 0.000 0.541 38 F N 2.068 122.063 119.950 0.076 0.000 2.091 38 F HA -0.157 4.358 4.527 -0.020 0.000 0.299 38 F C 2.438 178.274 175.800 0.060 0.000 1.103 38 F CA 2.099 60.073 58.000 -0.043 0.000 1.228 38 F CB -0.533 38.445 39.000 -0.037 0.000 0.984 38 F HN 0.660 nan 8.300 nan 0.000 0.477 39 Q N 0.206 120.172 119.800 0.277 0.000 2.096 39 Q HA -0.195 4.133 4.340 -0.020 0.000 0.204 39 Q C 1.669 177.709 176.000 0.067 0.000 0.982 39 Q CA 1.972 57.873 55.803 0.163 0.000 0.850 39 Q CB -0.380 28.459 28.738 0.169 0.000 0.901 39 Q HN 0.411 nan 8.270 nan 0.000 0.422 40 D N -1.236 119.221 120.400 0.096 0.000 2.348 40 D HA -0.088 4.540 4.640 -0.020 0.000 0.211 40 D C 1.050 177.410 176.300 0.100 0.000 0.998 40 D CA 0.074 54.123 54.000 0.081 0.000 0.873 40 D CB -0.296 40.563 40.800 0.100 0.000 0.925 40 D HN 0.397 nan 8.370 nan 0.000 0.524 41 W N 2.114 123.331 121.300 -0.138 0.000 2.338 41 W HA -0.124 4.524 4.660 -0.020 0.000 0.304 41 W C -1.235 175.183 176.519 -0.168 0.000 1.212 41 W CA 0.749 57.989 57.345 -0.175 0.000 1.264 41 W CB -0.768 28.515 29.460 -0.295 0.000 1.142 41 W HN 0.025 nan 8.180 nan 0.000 0.512 42 P HA -0.233 nan 4.420 nan 0.000 0.216 42 P C 1.238 178.314 177.300 -0.375 0.000 1.150 42 P CA 2.841 65.679 63.100 -0.436 0.000 0.837 42 P CB -0.417 31.128 31.700 -0.259 0.000 0.786 43 K N -1.327 118.935 120.400 -0.230 0.000 2.305 43 K HA 0.040 4.348 4.320 -0.020 0.000 0.199 43 K C 1.668 178.164 176.600 -0.173 0.000 1.047 43 K CA 0.882 57.067 56.287 -0.169 0.000 0.976 43 K CB -0.411 32.037 32.500 -0.086 0.000 0.765 43 K HN 0.063 nan 8.250 nan 0.000 0.474 44 I N 2.226 122.685 120.570 -0.186 0.000 2.585 44 I HA -0.078 4.080 4.170 -0.020 0.000 0.254 44 I C 2.437 178.375 176.117 -0.299 0.000 1.129 44 I CA 0.811 62.051 61.300 -0.100 0.000 1.455 44 I CB -0.748 37.344 38.000 0.153 0.000 1.111 44 I HN 0.253 nan 8.210 nan 0.000 0.433 45 K N 1.943 121.833 120.400 -0.851 0.000 2.077 45 K HA -0.192 4.117 4.320 -0.020 0.000 0.213 45 K C -0.665 175.651 176.600 -0.473 0.000 1.051 45 K CA 2.246 57.872 56.287 -1.102 0.000 0.929 45 K CB -0.871 30.740 32.500 -1.481 0.000 0.715 45 K HN 0.192 nan 8.250 nan 0.000 0.451 46 P HA -0.104 nan 4.420 nan 0.000 0.226 46 P C 0.862 178.044 177.300 -0.196 0.000 1.153 46 P CA 1.461 64.417 63.100 -0.240 0.000 0.777 46 P CB -0.111 31.471 31.700 -0.197 0.000 0.794 47 T N -3.511 110.936 114.554 -0.177 0.000 3.100 47 T HA 0.102 4.441 4.350 -0.020 0.000 0.253 47 T C 0.872 175.404 174.700 -0.279 0.000 1.118 47 T CA -0.006 62.011 62.100 -0.138 0.000 1.058 47 T CB -0.425 68.427 68.868 -0.025 0.000 0.953 47 T HN -0.149 nan 8.240 nan 0.000 0.515 48 I N 2.813 123.199 120.570 -0.306 0.000 2.330 48 I HA 0.422 4.580 4.170 -0.020 0.000 0.289 48 I C -2.748 173.100 176.117 -0.448 0.000 1.001 48 I CA -3.465 57.550 61.300 -0.474 0.000 1.193 48 I CB 0.884 38.836 38.000 -0.081 0.000 1.345 48 I HN -0.075 nan 8.210 nan 0.000 0.461 49 P HA 0.196 nan 4.420 nan 0.000 0.267 49 P C 0.975 178.152 177.300 -0.205 0.000 1.209 49 P CA 0.645 63.509 63.100 -0.393 0.000 0.763 49 P CB 0.685 32.119 31.700 -0.443 0.000 0.816 50 G N 3.147 111.871 108.800 -0.127 0.000 2.225 50 G HA2 -0.202 3.746 3.960 -0.020 0.000 0.254 50 G HA3 -0.202 3.746 3.960 -0.020 0.000 0.254 50 G C 0.877 175.761 174.900 -0.027 0.000 0.988 50 G CA 0.382 45.448 45.100 -0.058 0.000 0.625 50 G HN 1.018 nan 8.290 nan 0.000 0.527 51 G N -0.535 108.242 108.800 -0.039 0.000 2.249 51 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.273 51 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.273 51 G C 0.168 175.205 174.900 0.229 0.000 1.036 51 G CA 1.442 46.559 45.100 0.029 0.000 0.824 51 G HN 1.152 nan 8.290 nan 0.000 0.504 52 R N -1.193 119.425 120.500 0.197 0.000 2.628 52 R HA 0.729 5.057 4.340 -0.020 0.000 0.288 52 R C -0.038 176.334 176.300 0.120 0.000 0.980 52 R CA -0.878 55.325 56.100 0.170 0.000 0.891 52 R CB 1.673 32.024 30.300 0.084 0.000 1.188 52 R HN 0.168 nan 8.270 nan 0.000 0.450 53 L N 2.561 123.779 121.223 -0.007 0.000 2.322 53 L HA 0.624 4.952 4.340 -0.020 0.000 0.269 53 L C -2.050 174.824 176.870 0.006 0.000 1.012 53 L CA -2.310 52.520 54.840 -0.018 0.000 0.815 53 L CB 1.550 43.505 42.059 -0.173 0.000 1.295 53 L HN 0.324 nan 8.230 nan 0.000 0.438 54 P HA 0.430 nan 4.420 nan 0.000 0.274 54 P C -1.290 176.093 177.300 0.138 0.000 1.237 54 P CA -0.344 62.829 63.100 0.121 0.000 0.793 54 P CB 1.043 32.808 31.700 0.108 0.000 0.977 55 A N 0.909 123.849 122.820 0.200 0.000 2.539 55 A HA 0.649 4.957 4.320 -0.020 0.000 0.296 55 A C -1.448 176.282 177.584 0.242 0.000 1.073 55 A CA -0.579 51.613 52.037 0.258 0.000 0.700 55 A CB 1.374 20.604 19.000 0.383 0.000 1.296 55 A HN 0.297 nan 8.150 nan 0.000 0.405 56 V N 1.788 121.817 119.914 0.192 0.000 2.444 56 V HA 0.460 4.568 4.120 -0.020 0.000 0.294 56 V C -0.058 175.968 176.094 -0.112 0.000 1.022 56 V CA -0.562 61.767 62.300 0.049 0.000 0.850 56 V CB 1.618 33.447 31.823 0.010 0.000 0.992 56 V HN 0.852 nan 8.190 nan 0.000 0.426 57 K N 5.737 125.948 120.400 -0.316 0.000 2.265 57 K HA 0.628 4.936 4.320 -0.020 0.000 0.267 57 K C -1.190 175.188 176.600 -0.370 0.000 0.994 57 K CA -0.522 55.340 56.287 -0.708 0.000 0.860 57 K CB 1.054 32.976 32.500 -0.964 0.000 1.099 57 K HN 0.633 nan 8.250 nan 0.000 0.448 58 I N 3.999 124.377 120.570 -0.320 0.000 2.355 58 I HA 0.172 4.330 4.170 -0.020 0.000 0.288 58 I C -0.513 175.544 176.117 -0.099 0.000 0.999 58 I CA -0.628 60.583 61.300 -0.149 0.000 1.163 58 I CB 2.021 39.971 38.000 -0.083 0.000 1.316 58 I HN 0.546 nan 8.210 nan 0.000 0.454 59 T N 4.519 119.066 114.554 -0.012 0.000 2.770 59 T HA 0.265 4.603 4.350 -0.020 0.000 0.283 59 T C -0.253 174.479 174.700 0.053 0.000 0.988 59 T CA -0.765 61.352 62.100 0.028 0.000 0.957 59 T CB 1.115 70.011 68.868 0.047 0.000 0.930 59 T HN 0.600 nan 8.240 nan 0.000 0.443 60 D N 1.601 122.031 120.400 0.049 0.000 2.447 60 D HA 0.070 4.698 4.640 -0.020 0.000 0.265 60 D C 1.182 177.454 176.300 -0.046 0.000 1.250 60 D CA -0.837 53.169 54.000 0.010 0.000 1.046 60 D CB 0.271 41.085 40.800 0.023 0.000 1.095 60 D HN 0.552 nan 8.370 nan 0.000 0.555 61 N N -1.578 117.018 118.700 -0.174 0.000 2.381 61 N HA -0.208 4.521 4.740 -0.020 0.000 0.182 61 N C 0.760 176.150 175.510 -0.200 0.000 1.025 61 N CA 0.577 53.494 53.050 -0.222 0.000 0.888 61 N CB -0.240 38.084 38.487 -0.272 0.000 0.965 61 N HN 0.335 nan 8.380 nan 0.000 0.438 62 H N -0.702 118.408 119.070 0.067 0.000 2.539 62 H HA 0.235 4.779 4.556 -0.021 0.000 0.269 62 H C 1.460 176.767 175.328 -0.034 0.000 0.980 62 H CA 0.533 56.608 56.048 0.045 0.000 1.152 62 H CB 0.340 30.185 29.762 0.138 0.000 1.407 62 H HN 0.521 nan 8.280 nan 0.000 0.564 63 G N 1.070 109.904 108.800 0.056 0.000 2.148 63 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.254 63 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.254 63 G C 0.057 174.951 174.900 -0.010 0.000 0.981 63 G CA -0.058 45.044 45.100 0.003 0.000 0.670 63 G HN 0.480 nan 8.290 nan 0.000 0.528 64 H N -0.391 118.722 119.070 0.071 0.000 2.815 64 H HA 0.383 4.928 4.556 -0.018 0.000 0.350 64 H C 0.158 175.501 175.328 0.025 0.000 1.080 64 H CA 0.651 56.736 56.048 0.061 0.000 1.433 64 H CB 1.477 31.286 29.762 0.080 0.000 1.432 64 H HN 0.091 nan 8.280 nan 0.000 0.592 65 V N 4.893 124.900 119.914 0.154 0.000 2.409 65 V HA 0.183 4.292 4.120 -0.020 0.000 0.291 65 V C 0.291 176.407 176.094 0.037 0.000 1.020 65 V CA -0.768 61.552 62.300 0.033 0.000 0.848 65 V CB 1.733 33.570 31.823 0.022 0.000 0.990 65 V HN 0.578 nan 8.190 nan 0.000 0.430 66 K N 4.144 124.504 120.400 -0.067 0.000 2.292 66 K HA 0.418 4.727 4.320 -0.020 0.000 0.257 66 K C -1.812 174.699 176.600 -0.148 0.000 0.940 66 K CA -0.518 55.752 56.287 -0.028 0.000 0.811 66 K CB 1.504 33.990 32.500 -0.024 0.000 1.120 66 K HN 0.625 nan 8.250 nan 0.000 0.428 67 W N 4.706 126.013 121.300 0.012 0.000 2.520 67 W HA 0.434 5.082 4.660 -0.021 0.000 0.323 67 W C -0.130 176.376 176.519 -0.021 0.000 1.062 67 W CA -0.710 56.641 57.345 0.010 0.000 1.215 67 W CB 1.571 31.044 29.460 0.022 0.000 1.340 67 W HN 0.280 nan 8.180 nan 0.000 0.516 68 M N 4.670 124.405 119.600 0.225 0.000 2.326 68 M HA 0.554 5.022 4.480 -0.020 0.000 0.306 68 M C -0.435 175.962 176.300 0.163 0.000 1.054 68 M CA -1.121 54.245 55.300 0.111 0.000 0.922 68 M CB 1.590 34.182 32.600 -0.013 0.000 1.632 68 M HN 0.234 nan 8.290 nan 0.000 0.436 69 V N -0.638 119.341 119.914 0.109 0.000 3.126 69 V HA 0.759 4.867 4.120 -0.020 0.000 0.314 69 V C -0.937 175.195 176.094 0.063 0.000 1.138 69 V CA -0.757 61.602 62.300 0.100 0.000 1.034 69 V CB 2.060 33.933 31.823 0.084 0.000 1.075 69 V HN 0.916 nan 8.190 nan 0.000 0.442 70 E N 0.962 121.199 120.200 0.062 0.000 6.582 70 E HA -0.159 4.179 4.350 -0.020 0.000 0.193 70 E C 0.976 177.608 176.600 0.054 0.000 1.234 70 E CA 0.846 57.279 56.400 0.054 0.000 1.476 70 E CB -1.741 27.988 29.700 0.048 0.000 0.955 70 E HN 1.455 nan 8.360 nan 0.000 0.300 71 S N 1.556 117.288 115.700 0.055 0.000 2.370 71 S HA -0.159 4.299 4.470 -0.020 0.000 0.226 71 S C 1.818 176.443 174.600 0.041 0.000 1.033 71 S CA 1.361 59.587 58.200 0.045 0.000 1.011 71 S CB -0.060 63.165 63.200 0.042 0.000 0.852 71 S HN 0.502 nan 8.310 nan 0.000 0.457 72 L N 0.869 122.123 121.223 0.052 0.000 2.313 72 L HA 0.171 4.499 4.340 -0.020 0.000 0.214 72 L C 3.011 179.916 176.870 0.058 0.000 1.119 72 L CA 0.663 55.532 54.840 0.050 0.000 0.809 72 L CB -0.621 41.471 42.059 0.056 0.000 0.933 72 L HN 0.476 nan 8.230 nan 0.000 0.449 73 A N 0.609 123.465 122.820 0.061 0.000 1.898 73 A HA -0.144 4.164 4.320 -0.020 0.000 0.216 73 A C 2.165 179.799 177.584 0.083 0.000 1.181 73 A CA 1.227 53.306 52.037 0.069 0.000 0.620 73 A CB -0.457 18.575 19.000 0.052 0.000 0.819 73 A HN 0.303 nan 8.150 nan 0.000 0.442 74 I N -0.068 120.540 120.570 0.063 0.000 2.142 74 I HA -0.299 3.859 4.170 -0.020 0.000 0.240 74 I C 2.996 179.177 176.117 0.107 0.000 1.078 74 I CA 1.187 62.533 61.300 0.076 0.000 1.343 74 I CB -0.439 37.585 38.000 0.040 0.000 1.046 74 I HN 0.345 nan 8.210 nan 0.000 0.405 75 A N 0.793 123.646 122.820 0.055 0.000 1.908 75 A HA -0.227 4.081 4.320 -0.020 0.000 0.218 75 A C 2.406 180.022 177.584 0.054 0.000 1.181 75 A CA 1.688 53.743 52.037 0.029 0.000 0.627 75 A CB -0.615 18.384 19.000 -0.001 0.000 0.818 75 A HN 0.335 nan 8.150 nan 0.000 0.445 76 R N -2.365 118.183 120.500 0.079 0.000 2.075 76 R HA -0.113 4.215 4.340 -0.020 0.000 0.232 76 R C 2.162 178.523 176.300 0.101 0.000 1.126 76 R CA 1.546 57.699 56.100 0.088 0.000 0.963 76 R CB -0.518 29.846 30.300 0.105 0.000 0.858 76 R HN 0.731 nan 8.270 nan 0.000 0.435 77 Y N 1.081 121.384 120.300 0.005 0.000 2.097 77 Y HA -0.307 4.235 4.550 -0.015 0.000 0.282 77 Y C 2.230 178.121 175.900 -0.015 0.000 1.152 77 Y CA 1.657 59.751 58.100 -0.010 0.000 1.136 77 Y CB -0.005 38.452 38.460 -0.005 0.000 0.975 77 Y HN -0.080 nan 8.280 nan 0.000 0.498 78 M N 0.178 119.802 119.600 0.040 0.000 2.117 78 M HA -0.154 4.314 4.480 -0.020 0.000 0.262 78 M C 2.500 178.801 176.300 0.002 0.000 1.065 78 M CA 1.616 56.913 55.300 -0.005 0.000 1.114 78 M CB -1.899 30.741 32.600 0.067 0.000 1.361 78 M HN 0.508 nan 8.290 nan 0.000 0.408 79 A N 0.206 123.022 122.820 -0.007 0.000 1.902 79 A HA -0.199 4.109 4.320 -0.020 0.000 0.217 79 A C 2.365 179.912 177.584 -0.063 0.000 1.181 79 A CA 1.966 53.999 52.037 -0.006 0.000 0.623 79 A CB -0.679 18.326 19.000 0.007 0.000 0.818 79 A HN 0.490 nan 8.150 nan 0.000 0.443 80 K N -0.055 120.277 120.400 -0.112 0.000 2.026 80 K HA -0.168 4.140 4.320 -0.020 0.000 0.208 80 K C 1.903 178.288 176.600 -0.358 0.000 1.048 80 K CA 1.608 57.782 56.287 -0.188 0.000 0.929 80 K CB -0.189 32.211 32.500 -0.165 0.000 0.713 80 K HN 0.389 nan 8.250 nan 0.000 0.439 81 K N -0.443 119.684 120.400 -0.455 0.000 2.209 81 K HA -0.125 4.183 4.320 -0.020 0.000 0.204 81 K C 0.834 176.948 176.600 -0.811 0.000 1.048 81 K CA 0.944 56.841 56.287 -0.650 0.000 0.940 81 K CB -0.059 31.991 32.500 -0.751 0.000 0.729 81 K HN 0.398 nan 8.250 nan 0.000 0.451 82 H N -0.127 118.741 119.070 -0.337 0.000 2.467 82 H HA 0.117 4.666 4.556 -0.012 0.000 0.275 82 H C -0.570 174.695 175.328 -0.105 0.000 1.131 82 H CA -0.204 55.721 56.048 -0.204 0.000 0.989 82 H CB 0.059 29.768 29.762 -0.088 0.000 1.696 82 H HN 0.250 nan 8.280 nan 0.000 0.574 83 H N 0.067 119.134 119.070 -0.004 0.000 2.770 83 H HA -0.153 4.378 4.556 -0.042 0.000 0.309 83 H C 0.548 175.887 175.328 0.018 0.000 1.206 83 H CA 0.803 56.850 56.048 -0.001 0.000 1.147 83 H CB -1.892 27.870 29.762 -0.001 0.000 1.422 83 H HN 0.508 nan 8.280 nan 0.000 0.420 84 M N -0.060 119.575 119.600 0.059 0.000 2.596 84 M HA 0.177 4.645 4.480 -0.020 0.000 0.364 84 M C 0.817 177.147 176.300 0.049 0.000 1.158 84 M CA 0.050 55.383 55.300 0.054 0.000 0.940 84 M CB 0.560 33.182 32.600 0.037 0.000 1.388 84 M HN -0.005 nan 8.290 nan 0.000 0.522 85 M N 0.627 120.265 119.600 0.063 0.000 2.596 85 M HA 0.386 4.854 4.480 -0.020 0.000 0.364 85 M C 0.370 176.767 176.300 0.162 0.000 1.158 85 M CA -0.052 55.316 55.300 0.115 0.000 0.940 85 M CB 0.237 32.905 32.600 0.114 0.000 1.388 85 M HN 0.360 nan 8.290 nan 0.000 0.522 86 G N -0.317 108.550 108.800 0.113 0.000 2.719 86 G HA2 -0.041 3.907 3.960 -0.020 0.000 0.686 86 G HA3 -0.041 3.907 3.960 -0.020 0.000 0.686 86 G C 0.435 175.394 174.900 0.100 0.000 1.201 86 G CA -0.405 44.764 45.100 0.115 0.000 0.768 86 G HN 0.470 nan 8.290 nan 0.000 0.629 87 G N -0.496 108.354 108.800 0.083 0.000 3.020 87 G HA2 0.585 4.533 3.960 -0.020 0.000 0.217 87 G HA3 0.585 4.533 3.960 -0.020 0.000 0.217 87 G C 0.835 175.769 174.900 0.056 0.000 1.144 87 G CA 1.796 46.935 45.100 0.065 0.000 0.760 87 G HN 1.939 nan 8.290 nan 0.000 0.548 88 T N -3.722 110.876 114.554 0.074 0.000 2.865 88 T HA 0.436 4.774 4.350 -0.020 0.000 0.294 88 T C 0.547 175.316 174.700 0.116 0.000 1.119 88 T CA -0.503 61.640 62.100 0.072 0.000 1.007 88 T CB 2.349 71.256 68.868 0.065 0.000 1.225 88 T HN -0.016 nan 8.240 nan 0.000 0.515 89 E N 0.147 120.413 120.200 0.109 0.000 2.160 89 E HA -0.188 4.150 4.350 -0.020 0.000 0.195 89 E C 1.791 178.528 176.600 0.229 0.000 0.991 89 E CA 1.485 57.991 56.400 0.175 0.000 0.810 89 E CB 0.014 29.784 29.700 0.117 0.000 0.742 89 E HN 0.863 nan 8.360 nan 0.000 0.466 90 E N 1.102 121.400 120.200 0.163 0.000 2.152 90 E HA -0.185 4.153 4.350 -0.020 0.000 0.192 90 E C 1.761 178.474 176.600 0.188 0.000 0.983 90 E CA 0.923 57.431 56.400 0.180 0.000 0.818 90 E CB 0.158 29.930 29.700 0.119 0.000 0.758 90 E HN 0.228 nan 8.360 nan 0.000 0.467 91 E N -0.555 119.734 120.200 0.148 0.000 2.072 91 E HA -0.195 4.143 4.350 -0.020 0.000 0.190 91 E C 1.781 178.456 176.600 0.125 0.000 0.982 91 E CA 0.932 57.399 56.400 0.112 0.000 0.803 91 E CB -0.232 29.524 29.700 0.093 0.000 0.755 91 E HN 0.360 nan 8.360 nan 0.000 0.453 92 Y N 0.799 121.130 120.300 0.050 0.000 2.114 92 Y HA -0.366 4.191 4.550 0.012 0.000 0.282 92 Y C 2.150 178.077 175.900 0.045 0.000 1.165 92 Y CA 2.078 60.203 58.100 0.042 0.000 1.148 92 Y CB -0.814 37.678 38.460 0.052 0.000 0.972 92 Y HN 0.148 nan 8.280 nan 0.000 0.504 93 Y N 1.076 121.294 120.300 -0.137 0.000 2.114 93 Y HA -0.316 4.219 4.550 -0.025 0.000 0.282 93 Y C 2.238 178.039 175.900 -0.165 0.000 1.165 93 Y CA 2.233 60.208 58.100 -0.209 0.000 1.148 93 Y CB -0.712 37.708 38.460 -0.067 0.000 0.972 93 Y HN 0.161 nan 8.280 nan 0.000 0.504 94 N N 0.075 118.531 118.700 -0.406 0.000 2.309 94 N HA -0.152 4.576 4.740 -0.020 0.000 0.182 94 N C 1.884 177.200 175.510 -0.324 0.000 1.018 94 N CA 1.432 54.222 53.050 -0.433 0.000 0.876 94 N CB -0.243 38.158 38.487 -0.143 0.000 0.972 94 N HN 0.339 nan 8.380 nan 0.000 0.434 95 V N 1.941 121.717 119.914 -0.231 0.000 2.307 95 V HA -0.145 3.963 4.120 -0.020 0.000 0.245 95 V C 2.242 178.193 176.094 -0.238 0.000 1.045 95 V CA 1.426 63.624 62.300 -0.169 0.000 1.024 95 V CB -0.275 31.509 31.823 -0.065 0.000 0.651 95 V HN 0.205 nan 8.190 nan 0.000 0.449 96 E N 0.095 120.081 120.200 -0.357 0.000 2.110 96 E HA -0.240 4.098 4.350 -0.020 0.000 0.193 96 E C 2.164 178.582 176.600 -0.302 0.000 0.988 96 E CA 1.193 57.396 56.400 -0.329 0.000 0.804 96 E CB -0.225 29.217 29.700 -0.430 0.000 0.745 96 E HN 0.585 nan 8.360 nan 0.000 0.458 97 K N 0.717 120.840 120.400 -0.462 0.000 2.009 97 K HA -0.179 4.129 4.320 -0.020 0.000 0.210 97 K C 2.275 178.730 176.600 -0.242 0.000 1.049 97 K CA 1.184 57.226 56.287 -0.408 0.000 0.929 97 K CB -0.216 31.886 32.500 -0.663 0.000 0.714 97 K HN 0.016 nan 8.250 nan 0.000 0.440 98 L N 1.171 122.256 121.223 -0.230 0.000 2.093 98 L HA -0.062 4.266 4.340 -0.020 0.000 0.208 98 L C 2.043 178.830 176.870 -0.139 0.000 1.085 98 L CA 1.209 55.948 54.840 -0.169 0.000 0.755 98 L CB -0.131 41.830 42.059 -0.163 0.000 0.904 98 L HN 0.268 nan 8.230 nan 0.000 0.435 99 I N -0.828 119.662 120.570 -0.133 0.000 2.226 99 I HA -0.253 3.905 4.170 -0.020 0.000 0.245 99 I C 2.444 178.516 176.117 -0.075 0.000 1.100 99 I CA 1.417 62.662 61.300 -0.093 0.000 1.374 99 I CB -1.012 36.942 38.000 -0.077 0.000 1.057 99 I HN 0.396 nan 8.210 nan 0.000 0.413 100 G N -0.191 108.555 108.800 -0.089 0.000 2.418 100 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.217 100 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.217 100 G C 1.568 176.431 174.900 -0.061 0.000 1.158 100 G CA 0.462 45.522 45.100 -0.066 0.000 0.771 100 G HN 0.397 nan 8.290 nan 0.000 0.545 101 Q N 0.132 119.884 119.800 -0.080 0.000 2.050 101 Q HA 0.012 4.340 4.340 -0.020 0.000 0.202 101 Q C 3.033 178.988 176.000 -0.075 0.000 0.980 101 Q CA 1.297 57.055 55.803 -0.076 0.000 0.840 101 Q CB -0.277 28.407 28.738 -0.090 0.000 0.898 101 Q HN 0.470 nan 8.270 nan 0.000 0.424 102 A N 1.253 124.021 122.820 -0.086 0.000 1.933 102 A HA -0.233 4.075 4.320 -0.020 0.000 0.218 102 A C 1.775 179.326 177.584 -0.055 0.000 1.175 102 A CA 1.568 53.552 52.037 -0.089 0.000 0.628 102 A CB -0.384 18.555 19.000 -0.102 0.000 0.814 102 A HN 0.354 nan 8.150 nan 0.000 0.444 103 E N -0.189 120.002 120.200 -0.016 0.000 2.150 103 E HA -0.149 4.189 4.350 -0.020 0.000 0.193 103 E C 1.233 177.920 176.600 0.145 0.000 0.985 103 E CA 0.898 57.339 56.400 0.068 0.000 0.814 103 E CB -0.156 29.612 29.700 0.114 0.000 0.752 103 E HN 0.510 nan 8.360 nan 0.000 0.466 104 D N 0.755 121.174 120.400 0.032 0.000 2.144 104 D HA -0.139 4.489 4.640 -0.020 0.000 0.199 104 D C 1.893 178.201 176.300 0.014 0.000 0.984 104 D CA 0.624 54.630 54.000 0.009 0.000 0.834 104 D CB -0.102 40.678 40.800 -0.034 0.000 0.955 104 D HN 0.079 nan 8.370 nan 0.000 0.465 105 L N 1.191 122.396 121.223 -0.030 0.000 2.027 105 L HA -0.123 4.205 4.340 -0.020 0.000 0.206 105 L C 2.119 178.941 176.870 -0.079 0.000 1.074 105 L CA 1.715 56.518 54.840 -0.061 0.000 0.745 105 L CB -0.732 41.269 42.059 -0.097 0.000 0.898 105 L HN -0.168 nan 8.230 nan 0.000 0.433 106 E N -0.936 119.188 120.200 -0.127 0.000 2.130 106 E HA -0.291 4.047 4.350 -0.020 0.000 0.196 106 E C 2.112 178.330 176.600 -0.636 0.000 0.998 106 E CA 1.793 57.997 56.400 -0.328 0.000 0.806 106 E CB -0.187 29.303 29.700 -0.350 0.000 0.738 106 E HN 0.679 nan 8.360 nan 0.000 0.459 107 H N -0.169 118.695 119.070 -0.345 0.000 2.389 107 H HA -0.020 4.523 4.556 -0.021 0.000 0.299 107 H C 1.861 177.144 175.328 -0.076 0.000 1.081 107 H CA 1.502 57.445 56.048 -0.175 0.000 1.345 107 H CB 0.158 29.902 29.762 -0.030 0.000 1.393 107 H HN 0.148 nan 8.280 nan 0.000 0.520 108 E N 0.103 120.316 120.200 0.021 0.000 2.031 108 E HA -0.218 4.120 4.350 -0.020 0.000 0.193 108 E C 2.069 178.670 176.600 0.001 0.000 0.994 108 E CA 1.068 57.474 56.400 0.011 0.000 0.800 108 E CB -0.809 28.885 29.700 -0.009 0.000 0.752 108 E HN 0.575 nan 8.360 nan 0.000 0.447 109 Y N 0.872 121.084 120.300 -0.147 0.000 2.193 109 Y HA -0.290 4.248 4.550 -0.020 0.000 0.285 109 Y C 2.102 177.982 175.900 -0.035 0.000 1.166 109 Y CA 1.617 59.637 58.100 -0.134 0.000 1.181 109 Y CB -0.758 37.589 38.460 -0.190 0.000 0.976 109 Y HN 0.127 nan 8.280 nan 0.000 0.520 110 Y N 0.347 120.471 120.300 -0.293 0.000 2.274 110 Y HA -0.251 4.287 4.550 -0.021 0.000 0.290 110 Y C 2.328 178.063 175.900 -0.275 0.000 1.145 110 Y CA 0.935 58.810 58.100 -0.374 0.000 1.203 110 Y CB -0.175 38.135 38.460 -0.249 0.000 0.984 110 Y HN 0.105 nan 8.280 nan 0.000 0.533 111 K N -0.236 120.155 120.400 -0.015 0.000 2.281 111 K HA -0.150 4.158 4.320 -0.020 0.000 0.203 111 K C 1.982 178.538 176.600 -0.073 0.000 1.046 111 K CA 1.731 58.003 56.287 -0.025 0.000 0.938 111 K CB -0.302 32.196 32.500 -0.003 0.000 0.737 111 K HN 0.379 nan 8.250 nan 0.000 0.458 112 T N -1.255 113.216 114.554 -0.139 0.000 3.067 112 T HA 0.109 4.447 4.350 -0.020 0.000 0.257 112 T C 0.785 175.387 174.700 -0.164 0.000 1.105 112 T CA -0.118 61.899 62.100 -0.139 0.000 1.104 112 T CB -0.118 68.666 68.868 -0.139 0.000 0.925 112 T HN -0.055 nan 8.240 nan 0.000 0.498 113 L N 1.424 122.511 121.223 -0.226 0.000 2.426 113 L HA 0.324 4.652 4.340 -0.020 0.000 0.271 113 L C 0.564 177.367 176.870 -0.112 0.000 1.169 113 L CA -0.529 54.191 54.840 -0.200 0.000 0.836 113 L CB 0.236 42.138 42.059 -0.262 0.000 1.112 113 L HN 0.150 nan 8.230 nan 0.000 0.465 114 M N 1.104 120.659 119.600 -0.075 0.000 2.751 114 M HA -0.207 4.261 4.480 -0.020 0.000 0.199 114 M C -0.575 175.704 176.300 -0.036 0.000 0.550 114 M CA 0.730 56.005 55.300 -0.042 0.000 0.640 114 M CB -1.644 30.934 32.600 -0.036 0.000 2.351 114 M HN 0.457 nan 8.290 nan 0.000 0.613 115 K N 0.923 121.300 120.400 -0.039 0.000 2.098 115 K HA 0.730 5.038 4.320 -0.020 0.000 0.258 115 K C -2.129 174.459 176.600 -0.021 0.000 0.973 115 K CA -1.580 54.689 56.287 -0.030 0.000 0.898 115 K CB 0.648 33.128 32.500 -0.034 0.000 1.057 115 K HN 0.030 nan 8.250 nan 0.000 0.447 116 P HA 0.072 nan 4.420 nan 0.000 0.271 116 P C -0.007 177.287 177.300 -0.010 0.000 1.220 116 P CA -0.060 63.033 63.100 -0.012 0.000 0.768 116 P CB 1.283 32.978 31.700 -0.009 0.000 0.848 117 E N 2.944 123.140 120.200 -0.008 0.000 2.233 117 E HA -0.313 4.025 4.350 -0.020 0.000 0.210 117 E C 1.490 178.089 176.600 -0.002 0.000 1.046 117 E CA 2.467 58.864 56.400 -0.004 0.000 0.844 117 E CB -0.203 29.496 29.700 -0.002 0.000 0.741 117 E HN 0.672 nan 8.360 nan 0.000 0.465 118 E N 0.336 120.535 120.200 -0.002 0.000 2.019 118 E HA -0.324 4.014 4.350 -0.020 0.000 0.208 118 E C 2.112 178.711 176.600 -0.000 0.000 1.030 118 E CA 1.744 58.144 56.400 0.000 0.000 0.856 118 E CB -0.756 28.944 29.700 -0.000 0.000 0.781 118 E HN 0.620 nan 8.360 nan 0.000 0.471 119 E N 1.564 121.762 120.200 -0.003 0.000 2.268 119 E HA -0.204 4.134 4.350 -0.020 0.000 0.195 119 E C 2.139 178.734 176.600 -0.008 0.000 0.995 119 E CA 1.080 57.477 56.400 -0.004 0.000 0.836 119 E CB -0.148 29.548 29.700 -0.006 0.000 0.763 119 E HN 0.281 nan 8.360 nan 0.000 0.491 120 K N 0.983 121.376 120.400 -0.011 0.000 2.032 120 K HA -0.247 4.061 4.320 -0.020 0.000 0.209 120 K C 2.292 178.888 176.600 -0.006 0.000 1.048 120 K CA 1.889 58.167 56.287 -0.015 0.000 0.927 120 K CB -0.016 32.474 32.500 -0.016 0.000 0.712 120 K HN 0.201 nan 8.250 nan 0.000 0.441 121 Q N 0.287 120.088 119.800 0.001 0.000 2.084 121 Q HA -0.186 4.142 4.340 -0.020 0.000 0.202 121 Q C 2.113 178.118 176.000 0.009 0.000 0.978 121 Q CA 1.696 57.504 55.803 0.008 0.000 0.844 121 Q CB -0.041 28.703 28.738 0.010 0.000 0.898 121 Q HN 0.284 nan 8.270 nan 0.000 0.426 122 K N 0.695 121.099 120.400 0.006 0.000 2.097 122 K HA -0.126 4.182 4.320 -0.020 0.000 0.205 122 K C 1.878 178.481 176.600 0.005 0.000 1.050 122 K CA 0.930 57.221 56.287 0.007 0.000 0.938 122 K CB 0.036 32.539 32.500 0.005 0.000 0.718 122 K HN 0.138 nan 8.250 nan 0.000 0.442 123 I N 0.887 121.456 120.570 -0.002 0.000 2.233 123 I HA -0.250 3.908 4.170 -0.020 0.000 0.243 123 I C 2.187 178.299 176.117 -0.009 0.000 1.093 123 I CA 0.894 62.190 61.300 -0.007 0.000 1.380 123 I CB -0.165 37.825 38.000 -0.017 0.000 1.067 123 I HN 0.133 nan 8.210 nan 0.000 0.413 124 I N 0.819 121.384 120.570 -0.008 0.000 2.118 124 I HA -0.375 3.783 4.170 -0.020 0.000 0.241 124 I C 2.628 178.742 176.117 -0.004 0.000 1.070 124 I CA 1.680 62.975 61.300 -0.009 0.000 1.327 124 I CB -0.474 37.529 38.000 0.004 0.000 1.034 124 I HN 0.217 nan 8.210 nan 0.000 0.405 125 K N 0.747 121.156 120.400 0.014 0.000 2.103 125 K HA -0.264 4.044 4.320 -0.020 0.000 0.207 125 K C 2.114 178.731 176.600 0.028 0.000 1.048 125 K CA 1.796 58.101 56.287 0.030 0.000 0.930 125 K CB -0.071 32.448 32.500 0.032 0.000 0.716 125 K HN 0.333 nan 8.250 nan 0.000 0.444 126 E N 0.895 121.105 120.200 0.016 0.000 2.072 126 E HA -0.190 4.148 4.350 -0.020 0.000 0.191 126 E C 1.990 178.598 176.600 0.013 0.000 0.985 126 E CA 1.512 57.922 56.400 0.016 0.000 0.801 126 E CB -0.179 29.527 29.700 0.011 0.000 0.750 126 E HN 0.533 nan 8.360 nan 0.000 0.452 127 I N -1.654 118.913 120.570 -0.005 0.000 2.584 127 I HA -0.076 4.082 4.170 -0.020 0.000 0.255 127 I C 2.149 178.243 176.117 -0.040 0.000 1.145 127 I CA 0.607 61.894 61.300 -0.021 0.000 1.462 127 I CB -0.259 37.720 38.000 -0.035 0.000 1.102 127 I HN 0.038 nan 8.210 nan 0.000 0.433 128 L N 1.325 122.511 121.223 -0.061 0.000 2.275 128 L HA -0.049 4.279 4.340 -0.020 0.000 0.215 128 L C 1.950 178.914 176.870 0.156 0.000 1.119 128 L CA 0.997 55.780 54.840 -0.095 0.000 0.790 128 L CB -0.699 41.298 42.059 -0.102 0.000 0.919 128 L HN 0.417 nan 8.230 nan 0.000 0.443 129 N N -0.644 118.125 118.700 0.116 0.000 2.356 129 N HA 0.027 4.755 4.740 -0.020 0.000 0.178 129 N C 1.301 176.868 175.510 0.096 0.000 1.075 129 N CA 0.739 53.866 53.050 0.129 0.000 0.889 129 N CB 0.739 39.283 38.487 0.094 0.000 0.999 129 N HN 0.292 nan 8.380 nan 0.000 0.464 130 G N 1.417 110.256 108.800 0.066 0.000 2.992 130 G HA2 0.002 3.950 3.960 -0.020 0.000 0.195 130 G HA3 0.002 3.950 3.960 -0.020 0.000 0.195 130 G C 1.180 176.109 174.900 0.048 0.000 2.032 130 G CA 0.166 45.295 45.100 0.048 0.000 0.831 130 G HN -0.028 nan 8.290 nan 0.000 0.647 131 K N 0.292 120.706 120.400 0.025 0.000 2.305 131 K HA 0.174 4.482 4.320 -0.020 0.000 0.199 131 K C 2.488 179.093 176.600 0.008 0.000 1.047 131 K CA 0.130 56.427 56.287 0.017 0.000 0.976 131 K CB -0.514 31.990 32.500 0.006 0.000 0.765 131 K HN 0.195 nan 8.250 nan 0.000 0.474 132 V N 2.847 122.753 119.914 -0.013 0.000 2.255 132 V HA -0.191 3.917 4.120 -0.020 0.000 0.247 132 V C -0.768 175.340 176.094 0.023 0.000 1.051 132 V CA 2.132 64.395 62.300 -0.062 0.000 1.018 132 V CB -1.240 30.457 31.823 -0.211 0.000 0.641 132 V HN 0.196 nan 8.190 nan 0.000 0.445 133 P HA -0.060 nan 4.420 nan 0.000 0.219 133 P C 1.874 179.272 177.300 0.163 0.000 1.150 133 P CA 1.200 64.471 63.100 0.285 0.000 0.814 133 P CB -0.061 31.872 31.700 0.389 0.000 0.787 134 V N 0.590 120.565 119.914 0.103 0.000 2.295 134 V HA -0.229 3.879 4.120 -0.020 0.000 0.246 134 V C 2.802 178.914 176.094 0.031 0.000 1.049 134 V CA 1.683 64.023 62.300 0.066 0.000 1.024 134 V CB -1.305 30.544 31.823 0.045 0.000 0.648 134 V HN 0.016 nan 8.190 nan 0.000 0.447 135 L N -0.895 120.327 121.223 -0.002 0.000 2.093 135 L HA -0.157 4.171 4.340 -0.020 0.000 0.208 135 L C 2.413 179.235 176.870 -0.081 0.000 1.085 135 L CA 1.336 56.151 54.840 -0.040 0.000 0.755 135 L CB -0.486 41.541 42.059 -0.053 0.000 0.904 135 L HN 0.300 nan 8.230 nan 0.000 0.435 136 L N -0.559 120.584 121.223 -0.133 0.000 2.046 136 L HA -0.247 4.081 4.340 -0.020 0.000 0.208 136 L C 2.263 179.041 176.870 -0.153 0.000 1.077 136 L CA 1.132 55.788 54.840 -0.306 0.000 0.747 136 L CB -0.636 40.980 42.059 -0.738 0.000 0.896 136 L HN 0.267 nan 8.230 nan 0.000 0.432 137 D N 0.245 120.673 120.400 0.046 0.000 2.123 137 D HA -0.177 4.451 4.640 -0.020 0.000 0.196 137 D C 2.270 178.604 176.300 0.056 0.000 0.992 137 D CA 1.316 55.402 54.000 0.144 0.000 0.833 137 D CB -0.100 40.794 40.800 0.157 0.000 0.954 137 D HN 0.303 nan 8.370 nan 0.000 0.455 138 I N 0.599 121.178 120.570 0.014 0.000 2.179 138 I HA -0.253 3.905 4.170 -0.020 0.000 0.242 138 I C 2.397 178.496 176.117 -0.030 0.000 1.088 138 I CA 0.773 62.069 61.300 -0.007 0.000 1.357 138 I CB -0.122 37.868 38.000 -0.017 0.000 1.051 138 I HN -0.030 nan 8.210 nan 0.000 0.409 139 I N -0.315 120.218 120.570 -0.061 0.000 2.226 139 I HA -0.380 3.778 4.170 -0.020 0.000 0.245 139 I C 2.805 178.883 176.117 -0.065 0.000 1.100 139 I CA 1.114 62.359 61.300 -0.091 0.000 1.374 139 I CB -0.414 37.503 38.000 -0.139 0.000 1.057 139 I HN 0.432 nan 8.210 nan 0.000 0.413 140 C N 1.075 120.361 119.300 -0.022 0.000 2.413 140 C HA -0.171 4.277 4.460 -0.020 0.000 0.276 140 C C 2.865 177.868 174.990 0.022 0.000 1.236 140 C CA 1.235 60.270 59.018 0.030 0.000 1.735 140 C CB -0.947 26.866 27.740 0.121 0.000 2.031 140 C HN 0.461 nan 8.230 nan 0.000 0.474 141 E N 0.462 120.674 120.200 0.020 0.000 2.106 141 E HA -0.108 4.230 4.350 -0.020 0.000 0.192 141 E C 2.378 178.979 176.600 0.001 0.000 0.984 141 E CA 1.261 57.670 56.400 0.016 0.000 0.806 141 E CB -0.661 29.051 29.700 0.020 0.000 0.750 141 E HN 0.627 nan 8.360 nan 0.000 0.458 142 S N 1.232 116.921 115.700 -0.020 0.000 2.368 142 S HA -0.092 4.366 4.470 -0.020 0.000 0.225 142 S C 2.158 176.738 174.600 -0.034 0.000 1.030 142 S CA 0.792 58.969 58.200 -0.037 0.000 0.999 142 S CB -0.248 62.909 63.200 -0.071 0.000 0.844 142 S HN 0.193 nan 8.310 nan 0.000 0.459 143 L N 1.138 122.339 121.223 -0.037 0.000 2.046 143 L HA -0.133 4.195 4.340 -0.020 0.000 0.208 143 L C 2.466 179.343 176.870 0.013 0.000 1.077 143 L CA 1.224 56.053 54.840 -0.018 0.000 0.747 143 L CB -0.512 41.535 42.059 -0.020 0.000 0.896 143 L HN 0.262 nan 8.230 nan 0.000 0.432 144 K N 0.277 120.686 120.400 0.016 0.000 2.063 144 K HA -0.155 4.153 4.320 -0.020 0.000 0.208 144 K C 1.982 178.594 176.600 0.020 0.000 1.048 144 K CA 1.497 57.797 56.287 0.023 0.000 0.928 144 K CB -0.239 32.276 32.500 0.024 0.000 0.713 144 K HN 0.289 nan 8.250 nan 0.000 0.442 145 A N 1.170 123.999 122.820 0.015 0.000 2.235 145 A HA -0.007 4.301 4.320 -0.020 0.000 0.208 145 A C 0.996 178.591 177.584 0.018 0.000 1.172 145 A CA 0.109 52.157 52.037 0.018 0.000 0.786 145 A CB -0.091 18.920 19.000 0.019 0.000 0.804 145 A HN 0.185 nan 8.150 nan 0.000 0.479 146 S N 0.077 115.787 115.700 0.016 0.000 2.562 146 S HA 0.196 4.654 4.470 -0.020 0.000 0.281 146 S C 1.538 176.152 174.600 0.024 0.000 1.333 146 S CA 0.414 58.626 58.200 0.019 0.000 1.052 146 S CB 0.606 63.821 63.200 0.025 0.000 0.884 146 S HN 0.663 nan 8.310 nan 0.000 0.506 147 T N 1.866 116.435 114.554 0.025 0.000 3.148 147 T HA 0.348 4.686 4.350 -0.020 0.000 0.253 147 T C 0.815 175.528 174.700 0.022 0.000 1.134 147 T CA 0.315 62.429 62.100 0.024 0.000 1.051 147 T CB -0.259 68.625 68.868 0.026 0.000 0.959 147 T HN 0.687 nan 8.240 nan 0.000 0.525 148 G N 1.104 109.919 108.800 0.025 0.000 3.222 148 G HA2 0.508 4.456 3.960 -0.020 0.000 0.263 148 G HA3 0.508 4.456 3.960 -0.020 0.000 0.263 148 G C 0.141 175.057 174.900 0.027 0.000 1.312 148 G CA -0.540 44.574 45.100 0.023 0.000 0.934 148 G HN 0.240 nan 8.290 nan 0.000 0.577 149 K N -1.124 119.289 120.400 0.022 0.000 2.400 149 K HA 0.335 4.643 4.320 -0.020 0.000 0.194 149 K C 0.625 177.245 176.600 0.034 0.000 1.033 149 K CA 0.268 56.569 56.287 0.022 0.000 1.021 149 K CB -0.007 32.495 32.500 0.004 0.000 0.808 149 K HN 0.233 nan 8.250 nan 0.000 0.505 150 L N -0.161 121.088 121.223 0.045 0.000 2.421 150 L HA 0.438 4.766 4.340 -0.020 0.000 0.267 150 L C 1.529 178.487 176.870 0.147 0.000 1.036 150 L CA -0.644 54.252 54.840 0.094 0.000 0.829 150 L CB 0.867 42.950 42.059 0.041 0.000 1.437 150 L HN 0.013 nan 8.230 nan 0.000 0.488 151 A N 0.296 123.242 122.820 0.209 0.000 1.917 151 A HA -0.014 4.294 4.320 -0.020 0.000 0.219 151 A C 0.669 178.263 177.584 0.016 0.000 1.182 151 A CA 1.365 53.439 52.037 0.062 0.000 0.633 151 A CB -0.288 18.696 19.000 -0.027 0.000 0.819 151 A HN 0.308 nan 8.150 nan 0.000 0.448 152 V N -1.184 118.746 119.914 0.028 0.000 2.482 152 V HA 0.610 4.718 4.120 -0.020 0.000 0.295 152 V C 0.668 176.779 176.094 0.029 0.000 1.026 152 V CA -0.358 61.950 62.300 0.014 0.000 0.856 152 V CB 0.201 32.023 31.823 -0.001 0.000 1.001 152 V HN 1.356 nan 8.190 nan 0.000 0.424 153 G N 4.619 113.436 108.800 0.028 0.000 2.575 153 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.267 153 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.267 153 G C 0.219 175.134 174.900 0.026 0.000 1.264 153 G CA 0.766 45.883 45.100 0.028 0.000 0.935 153 G HN 0.768 nan 8.290 nan 0.000 0.568 154 D N 0.065 120.477 120.400 0.020 0.000 2.407 154 D HA 0.249 4.877 4.640 -0.020 0.000 0.208 154 D C 0.973 177.277 176.300 0.008 0.000 1.083 154 D CA 0.552 54.559 54.000 0.012 0.000 0.844 154 D CB 0.124 40.928 40.800 0.008 0.000 0.967 154 D HN 0.431 nan 8.370 nan 0.000 0.506 155 K N -0.203 120.206 120.400 0.014 0.000 2.221 155 K HA 0.453 4.761 4.320 -0.020 0.000 0.243 155 K C -0.680 175.931 176.600 0.019 0.000 0.968 155 K CA -1.030 55.265 56.287 0.013 0.000 0.846 155 K CB 2.787 35.298 32.500 0.018 0.000 1.141 155 K HN -0.266 nan 8.250 nan 0.000 0.434 156 V N 2.388 122.310 119.914 0.013 0.000 2.585 156 V HA 0.034 4.142 4.120 -0.020 0.000 0.296 156 V C 0.543 176.653 176.094 0.026 0.000 1.035 156 V CA 0.305 62.613 62.300 0.013 0.000 1.084 156 V CB 0.498 32.319 31.823 -0.004 0.000 0.953 156 V HN 0.984 nan 8.190 nan 0.000 0.483 157 T N 2.221 116.793 114.554 0.029 0.000 2.907 157 T HA 0.468 4.807 4.350 -0.020 0.000 0.290 157 T C 0.572 175.281 174.700 0.015 0.000 1.066 157 T CA -0.719 61.397 62.100 0.028 0.000 1.012 157 T CB 1.438 70.324 68.868 0.030 0.000 1.184 157 T HN 0.264 nan 8.240 nan 0.000 0.522 158 L N 1.434 122.663 121.223 0.009 0.000 2.127 158 L HA 0.141 4.469 4.340 -0.020 0.000 0.211 158 L C 2.682 179.542 176.870 -0.016 0.000 1.089 158 L CA 2.461 57.298 54.840 -0.006 0.000 0.757 158 L CB -1.509 40.551 42.059 0.002 0.000 0.899 158 L HN 0.929 nan 8.230 nan 0.000 0.434 159 A N -0.785 122.023 122.820 -0.020 0.000 1.908 159 A HA -0.240 4.068 4.320 -0.020 0.000 0.218 159 A C 2.018 179.583 177.584 -0.032 0.000 1.181 159 A CA 1.914 53.923 52.037 -0.047 0.000 0.627 159 A CB -0.793 18.168 19.000 -0.066 0.000 0.818 159 A HN 0.559 nan 8.150 nan 0.000 0.445 160 D N 0.134 120.558 120.400 0.040 0.000 2.123 160 D HA -0.146 4.482 4.640 -0.020 0.000 0.196 160 D C 1.971 178.331 176.300 0.101 0.000 0.992 160 D CA 1.534 55.629 54.000 0.158 0.000 0.833 160 D CB -0.275 40.629 40.800 0.174 0.000 0.954 160 D HN 0.525 nan 8.370 nan 0.000 0.455 161 L N 0.344 121.580 121.223 0.021 0.000 2.095 161 L HA -0.071 4.257 4.340 -0.020 0.000 0.204 161 L C 2.656 179.502 176.870 -0.040 0.000 1.080 161 L CA 0.362 55.192 54.840 -0.016 0.000 0.759 161 L CB -0.528 41.501 42.059 -0.050 0.000 0.914 161 L HN -0.126 nan 8.230 nan 0.000 0.439 162 V N 0.415 120.301 119.914 -0.047 0.000 2.332 162 V HA -0.283 3.825 4.120 -0.020 0.000 0.248 162 V C 2.477 178.517 176.094 -0.090 0.000 1.055 162 V CA 1.722 63.984 62.300 -0.063 0.000 1.038 162 V CB -0.393 31.398 31.823 -0.053 0.000 0.651 162 V HN 0.309 nan 8.190 nan 0.000 0.450 163 L N 0.900 122.064 121.223 -0.098 0.000 2.017 163 L HA -0.143 4.185 4.340 -0.020 0.000 0.208 163 L C 2.295 179.093 176.870 -0.119 0.000 1.073 163 L CA 2.227 56.982 54.840 -0.143 0.000 0.745 163 L CB -0.660 41.247 42.059 -0.252 0.000 0.894 163 L HN 0.479 nan 8.230 nan 0.000 0.432 164 I N -2.497 118.042 120.570 -0.051 0.000 2.286 164 I HA -0.158 4.000 4.170 -0.020 0.000 0.248 164 I C 2.447 178.481 176.117 -0.138 0.000 1.115 164 I CA 1.323 62.594 61.300 -0.049 0.000 1.392 164 I CB -1.276 36.731 38.000 0.012 0.000 1.065 164 I HN 0.206 nan 8.210 nan 0.000 0.418 165 A N 1.826 124.548 122.820 -0.164 0.000 1.883 165 A HA -0.115 4.193 4.320 -0.020 0.000 0.217 165 A C 2.441 179.725 177.584 -0.500 0.000 1.186 165 A CA 2.466 54.325 52.037 -0.296 0.000 0.624 165 A CB -1.159 17.719 19.000 -0.202 0.000 0.822 165 A HN 0.354 nan 8.150 nan 0.000 0.444 166 V N 0.545 120.271 119.914 -0.313 0.000 2.358 166 V HA -0.207 3.901 4.120 -0.020 0.000 0.246 166 V C 2.412 178.342 176.094 -0.272 0.000 1.047 166 V CA 1.512 63.647 62.300 -0.275 0.000 1.035 166 V CB -0.706 31.020 31.823 -0.161 0.000 0.658 166 V HN 0.501 nan 8.190 nan 0.000 0.452 167 I N 0.498 120.933 120.570 -0.225 0.000 2.226 167 I HA -0.201 3.957 4.170 -0.020 0.000 0.245 167 I C 2.272 178.280 176.117 -0.181 0.000 1.100 167 I CA 1.629 62.819 61.300 -0.183 0.000 1.374 167 I CB -1.276 36.635 38.000 -0.148 0.000 1.057 167 I HN 0.330 nan 8.210 nan 0.000 0.413 168 D N -0.036 120.229 120.400 -0.225 0.000 2.182 168 D HA -0.193 4.435 4.640 -0.020 0.000 0.201 168 D C 2.130 178.298 176.300 -0.220 0.000 0.986 168 D CA 1.142 55.017 54.000 -0.208 0.000 0.847 168 D CB -0.254 40.411 40.800 -0.225 0.000 0.942 168 D HN 0.373 nan 8.370 nan 0.000 0.467 169 H N -0.144 118.703 119.070 -0.372 0.000 2.357 169 H HA -0.002 4.542 4.556 -0.020 0.000 0.301 169 H C 2.413 177.458 175.328 -0.472 0.000 1.082 169 H CA 0.435 56.053 56.048 -0.716 0.000 1.342 169 H CB -0.570 28.371 29.762 -1.369 0.000 1.389 169 H HN 0.022 nan 8.280 nan 0.000 0.511 170 V N 1.126 120.923 119.914 -0.196 0.000 2.255 170 V HA -0.273 3.835 4.120 -0.020 0.000 0.247 170 V C 2.713 178.763 176.094 -0.073 0.000 1.051 170 V CA 2.529 64.743 62.300 -0.142 0.000 1.018 170 V CB -0.958 30.764 31.823 -0.168 0.000 0.641 170 V HN 0.642 nan 8.190 nan 0.000 0.445 171 T N -2.464 112.067 114.554 -0.038 0.000 2.833 171 T HA -0.235 4.103 4.350 -0.020 0.000 0.269 171 T C 1.539 176.254 174.700 0.026 0.000 1.054 171 T CA 1.510 63.625 62.100 0.024 0.000 1.135 171 T CB -0.554 68.333 68.868 0.032 0.000 0.869 171 T HN 0.387 nan 8.240 nan 0.000 0.466 172 D N 1.511 121.915 120.400 0.006 0.000 2.172 172 D HA -0.055 4.573 4.640 -0.020 0.000 0.196 172 D C 1.952 178.296 176.300 0.074 0.000 0.999 172 D CA 0.924 54.952 54.000 0.048 0.000 0.856 172 D CB -0.299 40.545 40.800 0.073 0.000 0.934 172 D HN 0.429 nan 8.370 nan 0.000 0.453 173 L N -0.816 120.445 121.223 0.063 0.000 2.127 173 L HA 0.028 4.356 4.340 -0.020 0.000 0.203 173 L C 0.470 177.368 176.870 0.046 0.000 1.080 173 L CA 0.553 55.428 54.840 0.059 0.000 0.768 173 L CB 0.178 42.258 42.059 0.034 0.000 0.924 173 L HN -0.094 nan 8.230 nan 0.000 0.444 174 D N -0.380 120.052 120.400 0.054 0.000 2.375 174 D HA 0.082 4.710 4.640 -0.020 0.000 0.241 174 D C 0.648 177.032 176.300 0.139 0.000 1.361 174 D CA -0.439 53.628 54.000 0.112 0.000 0.995 174 D CB 1.009 41.919 40.800 0.184 0.000 1.312 174 D HN 0.100 nan 8.370 nan 0.000 0.576 175 K N 2.024 122.487 120.400 0.104 0.000 2.360 175 K HA -0.088 4.220 4.320 -0.020 0.000 0.201 175 K C 0.389 177.061 176.600 0.120 0.000 1.046 175 K CA 1.046 57.391 56.287 0.096 0.000 0.940 175 K CB 0.261 32.801 32.500 0.067 0.000 0.748 175 K HN 0.212 nan 8.250 nan 0.000 0.465 176 E N 0.040 120.324 120.200 0.140 0.000 2.481 176 E HA 0.019 4.357 4.350 -0.020 0.000 0.198 176 E C 1.152 177.849 176.600 0.162 0.000 1.027 176 E CA -0.152 56.324 56.400 0.125 0.000 0.900 176 E CB -0.140 29.610 29.700 0.082 0.000 0.993 176 E HN 0.271 nan 8.360 nan 0.000 0.482 177 F N 1.245 121.245 119.950 0.083 0.000 2.154 177 F HA -0.205 4.309 4.527 -0.020 0.000 0.301 177 F C 1.472 177.379 175.800 0.178 0.000 1.087 177 F CA 1.306 59.371 58.000 0.108 0.000 1.274 177 F CB 0.238 39.290 39.000 0.086 0.000 1.009 177 F HN -0.024 nan 8.300 nan 0.000 0.485 178 L N -0.687 120.718 121.223 0.303 0.000 2.640 178 L HA 0.149 4.477 4.340 -0.020 0.000 0.230 178 L C 0.586 177.663 176.870 0.345 0.000 1.123 178 L CA 0.207 55.266 54.840 0.365 0.000 0.900 178 L CB -0.878 41.375 42.059 0.323 0.000 1.146 178 L HN -0.242 nan 8.230 nan 0.000 0.484 179 T N 1.081 115.740 114.554 0.175 0.000 2.867 179 T HA 0.330 4.668 4.350 -0.020 0.000 0.297 179 T C 1.281 175.979 174.700 -0.004 0.000 0.989 179 T CA 0.714 62.855 62.100 0.067 0.000 1.159 179 T CB 0.378 69.264 68.868 0.031 0.000 0.928 179 T HN 0.549 nan 8.240 nan 0.000 0.538 180 G N 2.962 111.726 108.800 -0.061 0.000 2.249 180 G HA2 -0.228 3.721 3.960 -0.020 0.000 0.273 180 G HA3 -0.228 3.721 3.960 -0.020 0.000 0.273 180 G C 0.058 174.910 174.900 -0.081 0.000 1.036 180 G CA 0.167 45.219 45.100 -0.081 0.000 0.824 180 G HN 0.614 nan 8.290 nan 0.000 0.504 181 K N -1.661 118.729 120.400 -0.017 0.000 2.522 181 K HA 0.450 4.758 4.320 -0.020 0.000 0.275 181 K C 0.261 176.882 176.600 0.035 0.000 1.006 181 K CA -1.198 54.978 56.287 -0.186 0.000 0.890 181 K CB 1.150 33.390 32.500 -0.434 0.000 1.475 181 K HN 0.382 nan 8.250 nan 0.000 0.441 182 Y N -0.292 120.056 120.300 0.079 0.000 2.981 182 Y HA -0.193 4.345 4.550 -0.020 0.000 0.204 182 Y C -1.435 174.543 175.900 0.130 0.000 1.265 182 Y CA -0.257 57.877 58.100 0.057 0.000 0.941 182 Y CB -1.689 36.765 38.460 -0.011 0.000 1.254 182 Y HN 0.485 nan 8.280 nan 0.000 0.469 183 P HA -0.184 nan 4.420 nan 0.000 0.218 183 P C 1.090 178.504 177.300 0.190 0.000 1.148 183 P CA 1.823 65.063 63.100 0.233 0.000 0.822 183 P CB 0.344 32.107 31.700 0.106 0.000 0.784 184 E N -0.386 119.896 120.200 0.137 0.000 2.153 184 E HA -0.103 4.235 4.350 -0.020 0.000 0.194 184 E C 2.129 178.789 176.600 0.101 0.000 0.988 184 E CA 0.785 57.248 56.400 0.105 0.000 0.811 184 E CB -0.860 28.887 29.700 0.078 0.000 0.746 184 E HN 0.299 nan 8.360 nan 0.000 0.466 185 I N 0.375 120.982 120.570 0.062 0.000 2.163 185 I HA -0.256 3.902 4.170 -0.020 0.000 0.240 185 I C 2.140 178.239 176.117 -0.031 0.000 1.081 185 I CA 1.021 62.302 61.300 -0.032 0.000 1.353 185 I CB -0.306 37.608 38.000 -0.144 0.000 1.054 185 I HN 0.244 nan 8.210 nan 0.000 0.407 186 H N 0.659 119.790 119.070 0.101 0.000 2.319 186 H HA -0.222 4.323 4.556 -0.020 0.000 0.297 186 H C 2.140 177.507 175.328 0.065 0.000 1.097 186 H CA 1.607 57.701 56.048 0.075 0.000 1.285 186 H CB -0.313 29.486 29.762 0.061 0.000 1.368 186 H HN 0.116 nan 8.280 nan 0.000 0.495 187 K N 0.558 121.069 120.400 0.186 0.000 2.097 187 K HA -0.147 4.161 4.320 -0.020 0.000 0.206 187 K C 2.248 178.900 176.600 0.087 0.000 1.049 187 K CA 1.213 57.569 56.287 0.115 0.000 0.933 187 K CB -0.573 31.986 32.500 0.098 0.000 0.717 187 K HN 0.435 nan 8.250 nan 0.000 0.442 188 H N 0.153 119.236 119.070 0.022 0.000 2.319 188 H HA -0.120 4.424 4.556 -0.021 0.000 0.299 188 H C 2.122 177.449 175.328 -0.000 0.000 1.092 188 H CA 2.061 58.109 56.048 0.000 0.000 1.302 188 H CB 0.096 29.846 29.762 -0.021 0.000 1.373 188 H HN 0.189 nan 8.280 nan 0.000 0.497 189 R N 0.671 121.168 120.500 -0.006 0.000 2.075 189 R HA -0.110 4.218 4.340 -0.020 0.000 0.232 189 R C 2.274 178.534 176.300 -0.066 0.000 1.126 189 R CA 1.474 57.543 56.100 -0.051 0.000 0.963 189 R CB -0.004 30.323 30.300 0.046 0.000 0.858 189 R HN 0.483 nan 8.270 nan 0.000 0.435 190 E N 0.456 120.648 120.200 -0.013 0.000 2.035 190 E HA -0.250 4.088 4.350 -0.020 0.000 0.204 190 E C 1.835 178.404 176.600 -0.053 0.000 1.025 190 E CA 1.885 58.278 56.400 -0.012 0.000 0.835 190 E CB -0.230 29.479 29.700 0.015 0.000 0.764 190 E HN 0.412 nan 8.360 nan 0.000 0.457 191 N N 0.698 119.351 118.700 -0.079 0.000 2.104 191 N HA -0.168 4.560 4.740 -0.020 0.000 0.190 191 N C 1.835 177.259 175.510 -0.143 0.000 1.024 191 N CA 0.749 53.739 53.050 -0.100 0.000 0.853 191 N CB -0.449 37.982 38.487 -0.094 0.000 1.008 191 N HN 0.081 nan 8.380 nan 0.000 0.424 192 L N 1.179 122.253 121.223 -0.249 0.000 2.046 192 L HA -0.022 4.306 4.340 -0.020 0.000 0.208 192 L C 1.962 178.765 176.870 -0.112 0.000 1.077 192 L CA 1.330 56.032 54.840 -0.231 0.000 0.747 192 L CB -0.680 41.176 42.059 -0.339 0.000 0.896 192 L HN 0.128 nan 8.230 nan 0.000 0.432 193 L N -0.802 120.371 121.223 -0.083 0.000 2.083 193 L HA -0.165 4.163 4.340 -0.020 0.000 0.209 193 L C 2.677 179.527 176.870 -0.033 0.000 1.083 193 L CA 1.059 55.874 54.840 -0.040 0.000 0.752 193 L CB -1.023 41.022 42.059 -0.023 0.000 0.899 193 L HN 0.386 nan 8.230 nan 0.000 0.433 194 A N -0.131 122.666 122.820 -0.039 0.000 1.883 194 A HA -0.212 4.096 4.320 -0.020 0.000 0.217 194 A C 2.459 180.025 177.584 -0.029 0.000 1.186 194 A CA 2.274 54.293 52.037 -0.030 0.000 0.624 194 A CB -0.660 18.322 19.000 -0.030 0.000 0.822 194 A HN 0.409 nan 8.150 nan 0.000 0.444 195 S N -1.206 114.470 115.700 -0.041 0.000 2.481 195 S HA 0.068 4.526 4.470 -0.020 0.000 0.231 195 S C 0.918 175.501 174.600 -0.028 0.000 0.996 195 S CA 0.959 59.138 58.200 -0.034 0.000 0.942 195 S CB -0.066 63.108 63.200 -0.043 0.000 0.768 195 S HN 0.436 nan 8.310 nan 0.000 0.520 196 S N 0.914 116.596 115.700 -0.029 0.000 2.383 196 S HA 0.390 4.848 4.470 -0.020 0.000 0.196 196 S C -2.418 172.174 174.600 -0.013 0.000 1.364 196 S CA -1.481 56.705 58.200 -0.023 0.000 1.212 196 S CB 0.818 64.000 63.200 -0.031 0.000 1.171 196 S HN -0.081 nan 8.310 nan 0.000 0.456 197 P HA -0.104 nan 4.420 nan 0.000 0.216 197 P C 1.379 178.685 177.300 0.011 0.000 1.150 197 P CA 1.030 64.130 63.100 0.001 0.000 0.843 197 P CB 0.156 31.855 31.700 -0.001 0.000 0.787 198 R N -0.959 119.545 120.500 0.007 0.000 2.080 198 R HA -0.146 4.182 4.340 -0.020 0.000 0.236 198 R C 2.273 178.598 176.300 0.041 0.000 1.137 198 R CA 1.304 57.413 56.100 0.016 0.000 0.943 198 R CB -1.357 28.939 30.300 -0.006 0.000 0.846 198 R HN 0.161 nan 8.270 nan 0.000 0.431 199 L N 0.538 121.772 121.223 0.019 0.000 2.093 199 L HA -0.065 4.263 4.340 -0.020 0.000 0.208 199 L C 2.277 179.205 176.870 0.097 0.000 1.085 199 L CA 1.744 56.611 54.840 0.044 0.000 0.755 199 L CB -0.502 41.552 42.059 -0.008 0.000 0.904 199 L HN 0.174 nan 8.230 nan 0.000 0.435 200 A N -0.476 122.373 122.820 0.049 0.000 1.892 200 A HA -0.313 3.996 4.320 -0.020 0.000 0.218 200 A C 2.333 179.949 177.584 0.054 0.000 1.188 200 A CA 2.188 54.249 52.037 0.040 0.000 0.631 200 A CB -0.643 18.366 19.000 0.016 0.000 0.822 200 A HN 0.420 nan 8.150 nan 0.000 0.447 201 K N -1.114 119.322 120.400 0.061 0.000 1.978 201 K HA -0.212 4.096 4.320 -0.020 0.000 0.214 201 K C 1.861 178.513 176.600 0.086 0.000 1.049 201 K CA 2.088 58.411 56.287 0.060 0.000 0.939 201 K CB -0.831 31.702 32.500 0.056 0.000 0.721 201 K HN 0.495 nan 8.250 nan 0.000 0.441 202 Y N 0.906 121.204 120.300 -0.004 0.000 2.096 202 Y HA -0.255 4.285 4.550 -0.017 0.000 0.278 202 Y C 1.523 177.421 175.900 -0.004 0.000 1.192 202 Y CA 2.097 60.197 58.100 0.001 0.000 1.143 202 Y CB -0.240 38.227 38.460 0.012 0.000 0.963 202 Y HN 0.105 nan 8.280 nan 0.000 0.505 203 L N -0.761 120.523 121.223 0.100 0.000 2.551 203 L HA -0.129 4.199 4.340 -0.020 0.000 0.228 203 L C 2.096 178.929 176.870 -0.061 0.000 1.153 203 L CA 0.812 55.650 54.840 -0.003 0.000 0.851 203 L CB -0.361 41.748 42.059 0.084 0.000 0.959 203 L HN 0.214 nan 8.230 nan 0.000 0.451 204 S N -1.427 114.243 115.700 -0.051 0.000 2.559 204 S HA 0.034 4.492 4.470 -0.020 0.000 0.212 204 S C 0.440 174.991 174.600 -0.082 0.000 0.994 204 S CA -0.414 57.754 58.200 -0.053 0.000 0.903 204 S CB 0.184 63.370 63.200 -0.023 0.000 0.861 204 S HN 0.278 nan 8.310 nan 0.000 0.601 205 D N 0.000 120.358 120.400 -0.070 0.000 6.856 205 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 205 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 205 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683