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 2cvd_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.049 177.300 -0.419 0.000 1.155 2 P CA 0.000 62.917 63.100 -0.306 0.000 0.800 2 P CB 0.000 31.464 31.700 -0.393 0.000 0.726 3 N N 0.410 118.910 118.700 -0.333 0.000 2.414 3 N HA 0.285 5.029 4.740 0.005 0.000 0.256 3 N C -0.908 174.451 175.510 -0.252 0.000 1.029 3 N CA 0.131 53.050 53.050 -0.220 0.000 0.948 3 N CB 0.441 38.864 38.487 -0.108 0.000 1.102 3 N HN 0.318 nan 8.380 nan 0.000 0.496 4 Y N 0.811 121.111 120.300 -0.001 0.000 2.360 4 Y HA 0.310 4.863 4.550 0.005 0.000 0.337 4 Y C 0.721 176.654 175.900 0.054 0.000 1.039 4 Y CA -0.654 57.463 58.100 0.028 0.000 1.109 4 Y CB 1.897 40.319 38.460 -0.064 0.000 1.201 4 Y HN 0.204 nan 8.280 nan 0.000 0.458 5 K N 4.270 124.836 120.400 0.277 0.000 2.579 5 K HA 0.411 4.734 4.320 0.005 0.000 0.250 5 K C -2.073 174.689 176.600 0.271 0.000 0.952 5 K CA -0.849 55.575 56.287 0.228 0.000 0.857 5 K CB 1.090 33.672 32.500 0.138 0.000 1.123 5 K HN 0.629 nan 8.250 nan 0.000 0.433 6 L N 3.511 124.933 121.223 0.332 0.000 2.275 6 L HA 0.465 4.808 4.340 0.005 0.000 0.288 6 L C -1.036 175.998 176.870 0.274 0.000 1.046 6 L CA 0.463 55.478 54.840 0.293 0.000 0.805 6 L CB 1.706 43.964 42.059 0.331 0.000 1.193 6 L HN 0.566 nan 8.230 nan 0.000 0.426 7 T N 5.305 119.984 114.554 0.207 0.000 2.792 7 T HA 0.579 4.932 4.350 0.005 0.000 0.280 7 T C -1.455 173.295 174.700 0.083 0.000 0.990 7 T CA -0.147 62.040 62.100 0.145 0.000 0.960 7 T CB 0.877 69.849 68.868 0.172 0.000 0.939 7 T HN 0.553 nan 8.240 nan 0.000 0.439 8 Y N 1.782 121.948 120.300 -0.223 0.000 2.871 8 Y HA 0.566 5.119 4.550 0.005 0.000 0.331 8 Y C -1.599 174.058 175.900 -0.406 0.000 1.378 8 Y CA -2.148 55.741 58.100 -0.352 0.000 1.079 8 Y CB 0.759 39.137 38.460 -0.136 0.000 1.441 8 Y HN 0.599 nan 8.280 nan 0.000 0.446 9 F N 1.254 120.671 119.950 -0.889 0.000 2.368 9 F HA 0.212 4.741 4.527 0.005 0.000 0.308 9 F C 0.839 176.477 175.800 -0.271 0.000 1.198 9 F CA -0.303 57.333 58.000 -0.607 0.000 1.130 9 F CB 0.290 38.834 39.000 -0.759 0.000 1.300 9 F HN 0.454 nan 8.300 nan 0.000 0.537 10 N N 1.919 120.652 118.700 0.054 0.000 3.050 10 N HA 0.252 4.995 4.740 0.005 0.000 0.289 10 N C -1.449 174.102 175.510 0.069 0.000 1.209 10 N CA 0.286 53.377 53.050 0.069 0.000 1.154 10 N CB -0.359 38.152 38.487 0.041 0.000 1.444 10 N HN 0.470 nan 8.380 nan 0.000 0.529 11 M N 0.127 119.815 119.600 0.147 0.000 2.644 11 M HA 0.302 4.786 4.480 0.005 0.000 0.273 11 M C 0.859 177.331 176.300 0.287 0.000 1.253 11 M CA -0.833 54.560 55.300 0.155 0.000 0.852 11 M CB 2.079 34.733 32.600 0.090 0.000 1.708 11 M HN 0.050 nan 8.290 nan 0.000 0.471 12 R N 0.555 121.181 120.500 0.210 0.000 2.056 12 R HA 0.156 4.500 4.340 0.005 0.000 0.227 12 R C 1.297 177.711 176.300 0.190 0.000 1.149 12 R CA 1.405 57.628 56.100 0.205 0.000 0.937 12 R CB -0.559 29.822 30.300 0.135 0.000 0.835 12 R HN 1.012 nan 8.270 nan 0.000 0.430 13 G N 1.130 110.029 108.800 0.165 0.000 2.629 13 G HA2 -0.409 3.554 3.960 0.005 0.000 0.335 13 G HA3 -0.409 3.554 3.960 0.005 0.000 0.335 13 G C 0.570 175.458 174.900 -0.020 0.000 1.347 13 G CA 0.986 46.173 45.100 0.146 0.000 0.979 13 G HN 0.409 nan 8.290 nan 0.000 0.534 14 R N 0.681 121.097 120.500 -0.140 0.000 2.276 14 R HA 0.278 4.622 4.340 0.005 0.000 0.203 14 R C 2.773 178.799 176.300 -0.456 0.000 1.017 14 R CA 1.041 57.000 56.100 -0.235 0.000 1.010 14 R CB -0.210 30.010 30.300 -0.134 0.000 0.900 14 R HN 0.520 nan 8.270 nan 0.000 0.469 15 A N 0.455 122.794 122.820 -0.802 0.000 2.132 15 A HA -0.046 4.277 4.320 0.005 0.000 0.213 15 A C 1.794 179.247 177.584 -0.218 0.000 1.154 15 A CA 0.419 52.125 52.037 -0.552 0.000 0.753 15 A CB 0.090 18.716 19.000 -0.624 0.000 0.826 15 A HN 0.097 nan 8.150 nan 0.000 0.469 16 E N 0.230 120.359 120.200 -0.118 0.000 2.118 16 E HA -0.199 4.154 4.350 0.005 0.000 0.195 16 E C 1.569 178.096 176.600 -0.122 0.000 0.992 16 E CA 1.298 57.691 56.400 -0.012 0.000 0.804 16 E CB -0.349 29.351 29.700 -0.001 0.000 0.741 16 E HN 0.527 nan 8.360 nan 0.000 0.458 17 I N 0.091 120.589 120.570 -0.121 0.000 2.286 17 I HA -0.191 3.982 4.170 0.005 0.000 0.248 17 I C 1.846 177.884 176.117 -0.132 0.000 1.115 17 I CA 1.223 62.479 61.300 -0.073 0.000 1.392 17 I CB -0.121 37.904 38.000 0.042 0.000 1.065 17 I HN 0.187 nan 8.210 nan 0.000 0.418 18 I N 0.013 120.432 120.570 -0.250 0.000 2.252 18 I HA -0.238 3.935 4.170 0.005 0.000 0.245 18 I C 2.541 178.350 176.117 -0.513 0.000 1.102 18 I CA 1.028 62.048 61.300 -0.466 0.000 1.385 18 I CB -0.470 37.253 38.000 -0.461 0.000 1.064 18 I HN 0.136 nan 8.210 nan 0.000 0.414 19 R N -0.309 120.014 120.500 -0.295 0.000 2.096 19 R HA -0.178 4.165 4.340 0.005 0.000 0.235 19 R C 2.326 178.419 176.300 -0.346 0.000 1.127 19 R CA 1.408 57.298 56.100 -0.350 0.000 0.968 19 R CB -0.448 29.708 30.300 -0.241 0.000 0.861 19 R HN 0.277 nan 8.270 nan 0.000 0.440 20 Y N 1.004 121.094 120.300 -0.351 0.000 2.181 20 Y HA -0.122 4.432 4.550 0.006 0.000 0.288 20 Y C 2.171 177.988 175.900 -0.139 0.000 1.146 20 Y CA 0.686 58.615 58.100 -0.286 0.000 1.164 20 Y CB -0.353 37.952 38.460 -0.258 0.000 0.982 20 Y HN -0.025 nan 8.280 nan 0.000 0.515 21 I N -1.565 119.036 120.570 0.053 0.000 2.252 21 I HA -0.335 3.839 4.170 0.005 0.000 0.245 21 I C 2.122 178.223 176.117 -0.027 0.000 1.102 21 I CA 1.381 62.695 61.300 0.023 0.000 1.385 21 I CB -0.579 37.268 38.000 -0.256 0.000 1.064 21 I HN 0.096 nan 8.210 nan 0.000 0.414 22 F N 0.809 120.626 119.950 -0.222 0.000 2.134 22 F HA -0.263 4.268 4.527 0.006 0.000 0.299 22 F C 2.674 178.417 175.800 -0.094 0.000 1.097 22 F CA 0.797 58.644 58.000 -0.255 0.000 1.264 22 F CB -0.300 38.352 39.000 -0.580 0.000 1.001 22 F HN 0.053 nan 8.300 nan 0.000 0.479 23 A N -0.458 122.402 122.820 0.068 0.000 1.877 23 A HA -0.281 4.042 4.320 0.005 0.000 0.216 23 A C 1.905 179.545 177.584 0.093 0.000 1.186 23 A CA 1.573 53.633 52.037 0.039 0.000 0.620 23 A CB -1.439 17.506 19.000 -0.091 0.000 0.822 23 A HN 0.511 nan 8.150 nan 0.000 0.443 24 Y N 0.507 120.820 120.300 0.022 0.000 2.165 24 Y HA -0.114 4.439 4.550 0.006 0.000 0.286 24 Y C 1.762 177.709 175.900 0.078 0.000 1.155 24 Y CA 1.900 60.053 58.100 0.087 0.000 1.164 24 Y CB -0.175 38.434 38.460 0.248 0.000 0.978 24 Y HN 0.198 nan 8.280 nan 0.000 0.513 25 L N 0.193 121.505 121.223 0.148 0.000 2.599 25 L HA -0.020 4.323 4.340 0.005 0.000 0.230 25 L C 0.406 177.286 176.870 0.016 0.000 1.141 25 L CA 0.912 55.784 54.840 0.053 0.000 0.877 25 L CB -0.457 41.668 42.059 0.110 0.000 1.009 25 L HN 0.186 nan 8.230 nan 0.000 0.447 26 D N 1.264 121.678 120.400 0.024 0.000 2.705 26 D HA -0.213 4.431 4.640 0.005 0.000 0.240 26 D C -0.355 175.977 176.300 0.055 0.000 1.137 26 D CA 0.608 54.624 54.000 0.026 0.000 0.677 26 D CB -0.995 39.795 40.800 -0.015 0.000 1.049 26 D HN 0.241 nan 8.370 nan 0.000 0.427 27 I N 1.324 121.952 120.570 0.096 0.000 2.378 27 I HA 0.172 4.345 4.170 0.005 0.000 0.291 27 I C 0.793 176.927 176.117 0.027 0.000 0.992 27 I CA -0.965 60.383 61.300 0.080 0.000 1.154 27 I CB 1.551 39.632 38.000 0.135 0.000 1.315 27 I HN -0.108 nan 8.210 nan 0.000 0.448 28 Q N 6.206 126.016 119.800 0.016 0.000 2.314 28 Q HA 0.321 4.665 4.340 0.005 0.000 0.258 28 Q C -1.119 174.857 176.000 -0.041 0.000 0.954 28 Q CA 0.043 55.833 55.803 -0.021 0.000 0.890 28 Q CB 1.552 30.278 28.738 -0.020 0.000 1.210 28 Q HN 0.620 nan 8.270 nan 0.000 0.410 29 Y N -2.438 117.689 120.300 -0.287 0.000 2.624 29 Y HA 0.405 4.958 4.550 0.006 0.000 0.334 29 Y C -1.008 174.809 175.900 -0.138 0.000 1.155 29 Y CA -1.252 56.662 58.100 -0.310 0.000 1.046 29 Y CB 1.258 39.222 38.460 -0.827 0.000 1.316 29 Y HN 0.520 nan 8.280 nan 0.000 0.457 30 E N 1.809 121.983 120.200 -0.043 0.000 2.130 30 E HA 0.104 4.458 4.350 0.005 0.000 0.284 30 E C -1.248 175.390 176.600 0.062 0.000 1.018 30 E CA -0.532 55.830 56.400 -0.063 0.000 0.817 30 E CB 0.653 30.364 29.700 0.018 0.000 1.078 30 E HN 0.665 nan 8.360 nan 0.000 0.396 31 D N 4.060 124.421 120.400 -0.065 0.000 2.558 31 D HA -0.016 4.628 4.640 0.005 0.000 0.221 31 D C -0.744 175.696 176.300 0.234 0.000 1.143 31 D CA -0.100 54.002 54.000 0.170 0.000 1.010 31 D CB -0.269 40.592 40.800 0.102 0.000 1.068 31 D HN 0.491 nan 8.370 nan 0.000 0.511 32 H N 3.585 122.739 119.070 0.141 0.000 2.944 32 H HA 0.223 4.782 4.556 0.005 0.000 0.278 32 H C -0.255 175.140 175.328 0.112 0.000 1.083 32 H CA -0.402 55.709 56.048 0.106 0.000 1.479 32 H CB 0.430 30.248 29.762 0.093 0.000 1.486 32 H HN 0.173 nan 8.280 nan 0.000 0.493 33 R N 6.639 127.125 120.500 -0.022 0.000 2.310 33 R HA 0.252 4.595 4.340 0.005 0.000 0.324 33 R C 0.070 176.234 176.300 -0.227 0.000 0.955 33 R CA -0.668 55.372 56.100 -0.100 0.000 0.830 33 R CB 1.362 31.693 30.300 0.050 0.000 1.154 33 R HN 0.585 nan 8.270 nan 0.000 0.458 34 I N -1.218 119.152 120.570 -0.334 0.000 2.834 34 I HA 0.396 4.570 4.170 0.005 0.000 0.305 34 I C -0.265 175.847 176.117 -0.008 0.000 1.008 34 I CA -0.753 60.419 61.300 -0.212 0.000 1.273 34 I CB 1.149 39.005 38.000 -0.241 0.000 1.432 34 I HN 0.413 nan 8.210 nan 0.000 0.557 35 E N 1.904 122.139 120.200 0.059 0.000 2.231 35 E HA 0.116 4.469 4.350 0.005 0.000 0.277 35 E C 0.152 176.848 176.600 0.161 0.000 0.999 35 E CA -0.536 55.920 56.400 0.093 0.000 0.827 35 E CB 1.640 31.385 29.700 0.075 0.000 1.101 35 E HN 0.589 nan 8.360 nan 0.000 0.393 36 Q N 2.374 122.254 119.800 0.135 0.000 2.152 36 Q HA -0.217 4.126 4.340 0.005 0.000 0.206 36 Q C 1.698 177.820 176.000 0.203 0.000 0.985 36 Q CA 2.238 58.141 55.803 0.167 0.000 0.863 36 Q CB -0.292 28.461 28.738 0.024 0.000 0.904 36 Q HN 0.705 nan 8.270 nan 0.000 0.422 37 A N -0.104 122.797 122.820 0.134 0.000 2.067 37 A HA -0.132 4.191 4.320 0.005 0.000 0.219 37 A C 1.436 179.100 177.584 0.134 0.000 1.158 37 A CA 1.589 53.694 52.037 0.115 0.000 0.661 37 A CB -0.224 18.822 19.000 0.075 0.000 0.801 37 A HN 0.404 nan 8.150 nan 0.000 0.452 38 D N -2.009 118.492 120.400 0.169 0.000 2.367 38 D HA -0.055 4.588 4.640 0.005 0.000 0.207 38 D C 1.470 177.918 176.300 0.247 0.000 1.034 38 D CA -0.156 53.944 54.000 0.168 0.000 0.861 38 D CB -0.275 40.614 40.800 0.149 0.000 0.943 38 D HN 0.774 nan 8.370 nan 0.000 0.515 39 W N 2.372 123.712 121.300 0.067 0.000 2.315 39 W HA -0.159 4.504 4.660 0.005 0.000 0.323 39 W C -1.189 175.359 176.519 0.049 0.000 1.233 39 W CA 0.920 58.306 57.345 0.068 0.000 1.267 39 W CB -0.981 28.589 29.460 0.183 0.000 1.160 39 W HN -0.014 nan 8.180 nan 0.000 0.474 40 P HA -0.306 nan 4.420 nan 0.000 0.219 40 P C 1.359 178.498 177.300 -0.270 0.000 1.161 40 P CA 2.914 65.851 63.100 -0.272 0.000 0.909 40 P CB -0.498 31.151 31.700 -0.085 0.000 0.793 41 E N -1.021 119.105 120.200 -0.124 0.000 2.072 41 E HA -0.153 4.200 4.350 0.005 0.000 0.191 41 E C 1.934 178.467 176.600 -0.113 0.000 0.985 41 E CA 0.894 57.239 56.400 -0.092 0.000 0.801 41 E CB -0.281 29.407 29.700 -0.020 0.000 0.750 41 E HN 0.015 nan 8.360 nan 0.000 0.452 42 I N 1.688 122.213 120.570 -0.076 0.000 2.142 42 I HA -0.281 3.892 4.170 0.005 0.000 0.240 42 I C 2.580 178.570 176.117 -0.212 0.000 1.078 42 I CA 1.409 62.700 61.300 -0.015 0.000 1.343 42 I CB -1.202 36.945 38.000 0.245 0.000 1.046 42 I HN 0.202 nan 8.210 nan 0.000 0.405 43 K N 1.397 121.361 120.400 -0.726 0.000 2.089 43 K HA -0.239 4.084 4.320 0.005 0.000 0.210 43 K C 2.183 178.543 176.600 -0.399 0.000 1.048 43 K CA 2.405 58.131 56.287 -0.935 0.000 0.926 43 K CB -0.067 31.503 32.500 -1.548 0.000 0.714 43 K HN 0.423 nan 8.250 nan 0.000 0.448 44 S N -0.526 114.985 115.700 -0.315 0.000 2.500 44 S HA -0.110 4.363 4.470 0.005 0.000 0.239 44 S C 1.733 176.254 174.600 -0.133 0.000 0.989 44 S CA 1.458 59.544 58.200 -0.191 0.000 0.951 44 S CB -0.497 62.611 63.200 -0.153 0.000 0.759 44 S HN 0.554 nan 8.310 nan 0.000 0.523 45 T N -0.776 113.710 114.554 -0.113 0.000 3.060 45 T HA 0.396 4.750 4.350 0.005 0.000 0.249 45 T C 0.393 175.060 174.700 -0.053 0.000 1.079 45 T CA -0.464 61.596 62.100 -0.066 0.000 1.013 45 T CB -0.442 68.407 68.868 -0.031 0.000 0.975 45 T HN 0.342 nan 8.240 nan 0.000 0.518 46 L N 1.859 123.047 121.223 -0.058 0.000 2.292 46 L HA 0.372 4.715 4.340 0.005 0.000 0.284 46 L C -1.404 175.404 176.870 -0.103 0.000 1.065 46 L CA -2.385 52.438 54.840 -0.028 0.000 0.806 46 L CB 1.350 43.444 42.059 0.058 0.000 1.175 46 L HN -0.106 nan 8.230 nan 0.000 0.431 47 P HA -0.190 nan 4.420 nan 0.000 0.216 47 P C 0.585 177.495 177.300 -0.649 0.000 1.154 47 P CA 1.789 64.668 63.100 -0.370 0.000 0.865 47 P CB 0.117 31.640 31.700 -0.295 0.000 0.789 48 F N -3.172 116.680 119.950 -0.163 0.000 2.698 48 F HA 0.409 4.938 4.527 0.004 0.000 0.304 48 F C 1.470 177.264 175.800 -0.010 0.000 1.108 48 F CA -0.008 57.928 58.000 -0.107 0.000 1.263 48 F CB -0.216 38.678 39.000 -0.177 0.000 1.013 48 F HN -0.126 nan 8.300 nan 0.000 0.532 49 G N 1.285 110.135 108.800 0.084 0.000 2.321 49 G HA2 -0.283 3.680 3.960 0.005 0.000 0.287 49 G HA3 -0.283 3.680 3.960 0.005 0.000 0.287 49 G C 0.111 175.208 174.900 0.328 0.000 1.018 49 G CA 0.363 45.525 45.100 0.102 0.000 0.855 49 G HN 0.164 nan 8.290 nan 0.000 0.507 50 K N -0.443 120.181 120.400 0.373 0.000 2.435 50 K HA 0.748 5.071 4.320 0.005 0.000 0.251 50 K C 0.426 177.214 176.600 0.313 0.000 0.954 50 K CA -0.838 55.690 56.287 0.403 0.000 0.820 50 K CB 2.276 34.951 32.500 0.291 0.000 1.292 50 K HN 0.483 nan 8.250 nan 0.000 0.436 51 I N -1.431 119.229 120.570 0.150 0.000 3.002 51 I HA 0.597 4.770 4.170 0.005 0.000 0.310 51 I C -2.359 173.865 176.117 0.178 0.000 1.087 51 I CA -2.556 58.785 61.300 0.068 0.000 1.017 51 I CB 2.036 39.877 38.000 -0.264 0.000 1.226 51 I HN 0.285 nan 8.210 nan 0.000 0.443 52 P HA 0.358 nan 4.420 nan 0.000 0.272 52 P C -0.911 176.436 177.300 0.080 0.000 1.230 52 P CA -0.016 63.126 63.100 0.070 0.000 0.788 52 P CB 1.288 32.897 31.700 -0.151 0.000 0.949 53 I N -1.777 118.850 120.570 0.095 0.000 2.865 53 I HA 0.657 4.830 4.170 0.005 0.000 0.302 53 I C -1.451 174.731 176.117 0.109 0.000 1.140 53 I CA -1.575 59.797 61.300 0.120 0.000 1.021 53 I CB 2.287 40.379 38.000 0.153 0.000 1.233 53 I HN 0.118 nan 8.210 nan 0.000 0.427 54 L N 3.235 124.520 121.223 0.103 0.000 2.406 54 L HA 0.541 4.884 4.340 0.005 0.000 0.272 54 L C -0.887 176.073 176.870 0.150 0.000 0.980 54 L CA 0.128 55.053 54.840 0.141 0.000 0.831 54 L CB 1.859 43.988 42.059 0.117 0.000 1.253 54 L HN 0.679 nan 8.230 nan 0.000 0.406 55 E N 4.044 124.348 120.200 0.175 0.000 2.174 55 E HA 0.486 4.839 4.350 0.005 0.000 0.282 55 E C -1.162 175.528 176.600 0.149 0.000 0.992 55 E CA -0.625 55.853 56.400 0.130 0.000 0.803 55 E CB 1.997 31.759 29.700 0.103 0.000 1.090 55 E HN 0.418 nan 8.360 nan 0.000 0.396 56 V N 4.139 124.107 119.914 0.089 0.000 2.326 56 V HA 0.078 4.202 4.120 0.005 0.000 0.281 56 V C -0.333 175.731 176.094 -0.049 0.000 1.015 56 V CA -0.699 61.607 62.300 0.010 0.000 0.823 56 V CB 1.052 32.923 31.823 0.081 0.000 1.009 56 V HN 0.774 nan 8.190 nan 0.000 0.436 57 D N 4.499 124.842 120.400 -0.095 0.000 2.708 57 D HA -0.201 4.442 4.640 0.005 0.000 0.236 57 D C 1.381 177.664 176.300 -0.029 0.000 1.146 57 D CA 1.858 55.816 54.000 -0.069 0.000 0.662 57 D CB -1.080 39.676 40.800 -0.074 0.000 1.059 57 D HN 1.323 nan 8.370 nan 0.000 0.428 58 G N -1.541 107.253 108.800 -0.010 0.000 2.241 58 G HA2 -0.326 3.637 3.960 0.005 0.000 0.244 58 G HA3 -0.326 3.637 3.960 0.005 0.000 0.244 58 G C 0.367 175.275 174.900 0.014 0.000 0.998 58 G CA 0.270 45.373 45.100 0.004 0.000 0.621 58 G HN 0.476 nan 8.290 nan 0.000 0.519 59 L N 2.177 123.407 121.223 0.012 0.000 2.305 59 L HA 0.474 4.818 4.340 0.005 0.000 0.281 59 L C 0.438 177.326 176.870 0.030 0.000 1.085 59 L CA -0.393 54.456 54.840 0.015 0.000 0.813 59 L CB 1.372 43.433 42.059 0.003 0.000 1.157 59 L HN 0.077 nan 8.230 nan 0.000 0.436 60 T N 4.913 119.492 114.554 0.042 0.000 2.806 60 T HA 0.536 4.889 4.350 0.005 0.000 0.290 60 T C -0.004 174.741 174.700 0.075 0.000 0.966 60 T CA -0.320 61.820 62.100 0.067 0.000 1.060 60 T CB 0.718 69.634 68.868 0.080 0.000 0.927 60 T HN 0.284 nan 8.240 nan 0.000 0.485 61 L N 3.887 125.149 121.223 0.065 0.000 2.342 61 L HA 0.674 5.017 4.340 0.005 0.000 0.271 61 L C 0.110 177.052 176.870 0.120 0.000 1.008 61 L CA -1.152 53.707 54.840 0.030 0.000 0.818 61 L CB 1.724 43.708 42.059 -0.126 0.000 1.296 61 L HN 0.873 nan 8.230 nan 0.000 0.427 62 H N -0.107 118.952 119.070 -0.019 0.000 2.906 62 H HA 0.604 5.163 4.556 0.005 0.000 0.337 62 H C -1.406 173.894 175.328 -0.047 0.000 1.257 62 H CA -0.877 55.172 56.048 0.001 0.000 1.192 62 H CB 1.357 31.162 29.762 0.070 0.000 1.912 62 H HN 0.369 nan 8.280 nan 0.000 0.573 63 Q N 0.444 120.205 119.800 -0.065 0.000 2.584 63 Q HA -0.157 4.186 4.340 0.005 0.000 0.235 63 Q C 1.102 177.022 176.000 -0.134 0.000 1.360 63 Q CA 0.677 56.403 55.803 -0.128 0.000 0.626 63 Q CB -1.046 27.523 28.738 -0.281 0.000 0.753 63 Q HN 1.115 nan 8.270 nan 0.000 0.316 64 S N 1.814 117.453 115.700 -0.101 0.000 2.372 64 S HA -0.210 4.263 4.470 0.005 0.000 0.227 64 S C 1.666 176.158 174.600 -0.181 0.000 1.044 64 S CA 1.815 59.927 58.200 -0.148 0.000 1.050 64 S CB -0.137 62.979 63.200 -0.139 0.000 0.901 64 S HN 0.628 nan 8.310 nan 0.000 0.447 65 L N 1.096 122.235 121.223 -0.140 0.000 2.240 65 L HA 0.133 4.476 4.340 0.005 0.000 0.211 65 L C 3.153 179.942 176.870 -0.134 0.000 1.106 65 L CA 0.818 55.595 54.840 -0.105 0.000 0.793 65 L CB -0.848 41.196 42.059 -0.026 0.000 0.927 65 L HN 0.477 nan 8.230 nan 0.000 0.446 66 A N 0.702 123.432 122.820 -0.149 0.000 1.898 66 A HA -0.129 4.194 4.320 0.005 0.000 0.216 66 A C 2.217 179.690 177.584 -0.185 0.000 1.181 66 A CA 1.288 53.230 52.037 -0.158 0.000 0.620 66 A CB -0.501 18.375 19.000 -0.207 0.000 0.819 66 A HN 0.311 nan 8.150 nan 0.000 0.442 67 I N -0.226 120.216 120.570 -0.214 0.000 2.252 67 I HA -0.256 3.917 4.170 0.005 0.000 0.245 67 I C 2.972 178.913 176.117 -0.293 0.000 1.102 67 I CA 1.004 62.182 61.300 -0.204 0.000 1.385 67 I CB -0.344 37.533 38.000 -0.205 0.000 1.064 67 I HN 0.347 nan 8.210 nan 0.000 0.414 68 A N 0.767 123.318 122.820 -0.448 0.000 1.908 68 A HA -0.260 4.063 4.320 0.005 0.000 0.218 68 A C 2.442 179.418 177.584 -1.013 0.000 1.181 68 A CA 1.890 53.480 52.037 -0.745 0.000 0.627 68 A CB -0.667 17.838 19.000 -0.824 0.000 0.818 68 A HN 0.357 nan 8.150 nan 0.000 0.445 69 R N -2.026 117.960 120.500 -0.856 0.000 2.075 69 R HA -0.182 4.161 4.340 0.005 0.000 0.232 69 R C 2.086 178.176 176.300 -0.350 0.000 1.126 69 R CA 1.817 57.542 56.100 -0.624 0.000 0.963 69 R CB -0.504 29.682 30.300 -0.189 0.000 0.858 69 R HN 0.632 nan 8.270 nan 0.000 0.435 70 Y N 1.071 121.163 120.300 -0.345 0.000 2.165 70 Y HA -0.188 4.365 4.550 0.005 0.000 0.286 70 Y C 1.707 177.460 175.900 -0.245 0.000 1.155 70 Y CA 1.753 59.715 58.100 -0.230 0.000 1.164 70 Y CB -0.220 38.134 38.460 -0.176 0.000 0.978 70 Y HN 0.043 nan 8.280 nan 0.000 0.513 71 L N -0.323 120.683 121.223 -0.362 0.000 2.217 71 L HA -0.124 4.219 4.340 0.005 0.000 0.211 71 L C 2.247 178.866 176.870 -0.419 0.000 1.107 71 L CA 1.659 56.229 54.840 -0.450 0.000 0.783 71 L CB -0.730 41.024 42.059 -0.508 0.000 0.919 71 L HN 0.398 nan 8.230 nan 0.000 0.442 72 T N -3.884 110.387 114.554 -0.472 0.000 3.060 72 T HA 0.001 4.355 4.350 0.005 0.000 0.249 72 T C 0.844 175.391 174.700 -0.255 0.000 1.079 72 T CA -0.305 61.565 62.100 -0.384 0.000 1.013 72 T CB 0.037 68.561 68.868 -0.573 0.000 0.975 72 T HN 0.050 nan 8.240 nan 0.000 0.518 73 K N 1.910 122.155 120.400 -0.259 0.000 2.448 73 K HA 0.031 4.354 4.320 0.005 0.000 0.278 73 K C 0.130 176.646 176.600 -0.140 0.000 1.009 73 K CA 0.196 56.382 56.287 -0.167 0.000 0.995 73 K CB 0.050 32.451 32.500 -0.166 0.000 0.917 73 K HN 0.166 nan 8.250 nan 0.000 0.481 74 N N 0.660 119.307 118.700 -0.088 0.000 2.909 74 N HA -0.177 4.566 4.740 0.005 0.000 0.242 74 N C -0.468 175.009 175.510 -0.055 0.000 0.975 74 N CA 1.636 54.647 53.050 -0.066 0.000 0.921 74 N CB -1.497 36.946 38.487 -0.072 0.000 1.112 74 N HN 0.863 nan 8.380 nan 0.000 0.581 75 T N -2.361 112.157 114.554 -0.060 0.000 2.938 75 T HA 0.416 4.769 4.350 0.005 0.000 0.285 75 T C 0.893 175.581 174.700 -0.020 0.000 1.028 75 T CA -0.176 61.905 62.100 -0.031 0.000 1.005 75 T CB 1.938 70.789 68.868 -0.030 0.000 1.157 75 T HN 0.049 nan 8.240 nan 0.000 0.550 76 D N 0.040 120.447 120.400 0.012 0.000 2.363 76 D HA -0.016 4.628 4.640 0.005 0.000 0.226 76 D C 1.357 177.614 176.300 -0.073 0.000 1.020 76 D CA 0.203 54.197 54.000 -0.009 0.000 0.892 76 D CB -0.225 40.592 40.800 0.029 0.000 0.900 76 D HN 0.515 nan 8.370 nan 0.000 0.531 77 L N -0.155 121.012 121.223 -0.092 0.000 2.585 77 L HA 0.254 4.597 4.340 0.005 0.000 0.226 77 L C 2.445 179.320 176.870 0.008 0.000 1.113 77 L CA 0.322 55.056 54.840 -0.176 0.000 0.876 77 L CB 0.096 41.990 42.059 -0.274 0.000 1.072 77 L HN 0.018 nan 8.230 nan 0.000 0.468 78 A N 0.214 123.046 122.820 0.021 0.000 1.930 78 A HA 0.393 4.716 4.320 0.005 0.000 0.215 78 A C 1.183 178.811 177.584 0.075 0.000 1.176 78 A CA 1.050 53.151 52.037 0.106 0.000 0.632 78 A CB -0.166 18.850 19.000 0.027 0.000 0.819 78 A HN 0.397 nan 8.150 nan 0.000 0.445 79 G N -1.426 107.379 108.800 0.008 0.000 2.653 79 G HA2 0.020 3.984 3.960 0.005 0.000 0.656 79 G HA3 0.020 3.984 3.960 0.005 0.000 0.656 79 G C -0.331 174.566 174.900 -0.005 0.000 1.419 79 G CA -0.133 44.965 45.100 -0.002 0.000 0.862 79 G HN 0.078 nan 8.290 nan 0.000 0.639 80 N N -0.431 118.266 118.700 -0.004 0.000 2.494 80 N HA 0.053 4.797 4.740 0.005 0.000 0.182 80 N C 1.200 176.709 175.510 -0.002 0.000 1.076 80 N CA 1.545 54.593 53.050 -0.004 0.000 0.908 80 N CB 0.368 38.855 38.487 -0.001 0.000 0.967 80 N HN 1.120 nan 8.380 nan 0.000 0.449 81 T N -3.684 110.869 114.554 -0.002 0.000 2.841 81 T HA 0.352 4.705 4.350 0.005 0.000 0.296 81 T C 0.737 175.423 174.700 -0.023 0.000 1.166 81 T CA -0.778 61.317 62.100 -0.009 0.000 1.007 81 T CB 2.153 71.019 68.868 -0.005 0.000 1.253 81 T HN -0.187 nan 8.240 nan 0.000 0.511 82 E N 0.013 120.195 120.200 -0.031 0.000 2.118 82 E HA -0.129 4.224 4.350 0.005 0.000 0.195 82 E C 1.863 178.413 176.600 -0.084 0.000 0.992 82 E CA 1.199 57.573 56.400 -0.044 0.000 0.804 82 E CB -0.150 29.528 29.700 -0.037 0.000 0.741 82 E HN 0.484 nan 8.360 nan 0.000 0.458 83 M N 0.425 119.963 119.600 -0.102 0.000 2.117 83 M HA -0.153 4.331 4.480 0.005 0.000 0.262 83 M C 1.949 178.051 176.300 -0.330 0.000 1.065 83 M CA 1.524 56.696 55.300 -0.213 0.000 1.114 83 M CB -0.655 31.860 32.600 -0.142 0.000 1.361 83 M HN 0.098 nan 8.290 nan 0.000 0.408 84 E N -0.154 119.984 120.200 -0.103 0.000 2.150 84 E HA -0.202 4.151 4.350 0.005 0.000 0.193 84 E C 2.042 178.633 176.600 -0.015 0.000 0.985 84 E CA 0.924 57.343 56.400 0.031 0.000 0.814 84 E CB -0.078 29.667 29.700 0.075 0.000 0.752 84 E HN 0.591 nan 8.360 nan 0.000 0.466 85 Q N -0.178 119.595 119.800 -0.044 0.000 2.167 85 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 85 Q C 2.346 178.317 176.000 -0.050 0.000 0.970 85 Q CA 1.066 56.858 55.803 -0.019 0.000 0.855 85 Q CB -0.217 28.520 28.738 -0.001 0.000 0.911 85 Q HN 0.334 nan 8.270 nan 0.000 0.438 86 C N 0.426 119.651 119.300 -0.125 0.000 2.446 86 C HA -0.127 4.337 4.460 0.005 0.000 0.277 86 C C 2.459 177.387 174.990 -0.102 0.000 1.275 86 C CA 0.576 59.511 59.018 -0.139 0.000 1.727 86 C CB -0.840 26.774 27.740 -0.210 0.000 2.010 86 C HN 0.529 nan 8.230 nan 0.000 0.486 87 H N -0.007 119.049 119.070 -0.024 0.000 2.353 87 H HA -0.061 4.498 4.556 0.005 0.000 0.300 87 H C 2.388 177.660 175.328 -0.094 0.000 1.090 87 H CA 1.945 57.982 56.048 -0.019 0.000 1.327 87 H CB -0.878 28.912 29.762 0.048 0.000 1.383 87 H HN 0.399 nan 8.280 nan 0.000 0.508 88 V N 1.480 121.386 119.914 -0.012 0.000 2.261 88 V HA -0.230 3.893 4.120 0.005 0.000 0.246 88 V C 2.094 177.990 176.094 -0.330 0.000 1.047 88 V CA 2.077 64.245 62.300 -0.220 0.000 1.015 88 V CB -0.348 31.311 31.823 -0.274 0.000 0.642 88 V HN 0.332 nan 8.190 nan 0.000 0.446 89 D N 0.299 120.579 120.400 -0.201 0.000 2.123 89 D HA -0.139 4.504 4.640 0.005 0.000 0.196 89 D C 2.206 178.419 176.300 -0.144 0.000 0.992 89 D CA 1.691 55.593 54.000 -0.164 0.000 0.833 89 D CB -0.364 40.412 40.800 -0.040 0.000 0.954 89 D HN 0.449 nan 8.370 nan 0.000 0.455 90 A N 0.984 123.744 122.820 -0.100 0.000 1.902 90 A HA -0.142 4.182 4.320 0.005 0.000 0.217 90 A C 2.208 179.711 177.584 -0.134 0.000 1.181 90 A CA 0.828 52.815 52.037 -0.083 0.000 0.623 90 A CB -0.467 18.512 19.000 -0.034 0.000 0.818 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 I N -0.116 120.341 120.570 -0.189 0.000 2.226 91 I HA -0.163 4.011 4.170 0.005 0.000 0.245 91 I C 2.516 178.555 176.117 -0.129 0.000 1.100 91 I CA 1.104 62.269 61.300 -0.226 0.000 1.374 91 I CB -1.203 36.640 38.000 -0.262 0.000 1.057 91 I HN 0.131 nan 8.210 nan 0.000 0.413 92 V N 1.017 120.817 119.914 -0.190 0.000 2.343 92 V HA -0.272 3.851 4.120 0.005 0.000 0.247 92 V C 2.127 178.225 176.094 0.008 0.000 1.051 92 V CA 1.918 64.139 62.300 -0.133 0.000 1.036 92 V CB -0.593 30.919 31.823 -0.519 0.000 0.654 92 V HN 0.307 nan 8.190 nan 0.000 0.451 93 D N -0.557 119.819 120.400 -0.040 0.000 2.178 93 D HA -0.103 4.540 4.640 0.005 0.000 0.202 93 D C 2.299 178.628 176.300 0.048 0.000 0.974 93 D CA 1.437 55.447 54.000 0.016 0.000 0.841 93 D CB -0.230 40.565 40.800 -0.008 0.000 0.953 93 D HN 0.363 nan 8.370 nan 0.000 0.478 94 T N 0.579 115.139 114.554 0.010 0.000 2.777 94 T HA -0.044 4.309 4.350 0.005 0.000 0.266 94 T C 2.140 176.892 174.700 0.087 0.000 1.040 94 T CA 0.562 62.669 62.100 0.013 0.000 1.141 94 T CB -0.134 68.687 68.868 -0.077 0.000 0.868 94 T HN 0.118 nan 8.240 nan 0.000 0.444 95 L N 0.579 121.872 121.223 0.118 0.000 2.027 95 L HA -0.072 4.272 4.340 0.005 0.000 0.206 95 L C 2.512 179.529 176.870 0.244 0.000 1.074 95 L CA 1.354 56.305 54.840 0.185 0.000 0.745 95 L CB -0.464 41.708 42.059 0.187 0.000 0.898 95 L HN 0.198 nan 8.230 nan 0.000 0.433 96 D N -0.182 120.399 120.400 0.303 0.000 2.144 96 D HA -0.197 4.446 4.640 0.005 0.000 0.200 96 D C 1.728 178.143 176.300 0.192 0.000 0.978 96 D CA 0.956 55.129 54.000 0.289 0.000 0.833 96 D CB 0.119 41.082 40.800 0.271 0.000 0.961 96 D HN 0.167 nan 8.370 nan 0.000 0.470 97 D N -0.734 119.767 120.400 0.168 0.000 2.104 97 D HA -0.181 4.463 4.640 0.005 0.000 0.194 97 D C 1.687 178.098 176.300 0.184 0.000 0.994 97 D CA 0.630 54.716 54.000 0.143 0.000 0.830 97 D CB -0.412 40.459 40.800 0.119 0.000 0.959 97 D HN 0.248 nan 8.370 nan 0.000 0.452 98 F N 1.014 121.013 119.950 0.081 0.000 2.113 98 F HA -0.162 4.368 4.527 0.005 0.000 0.297 98 F C 2.198 178.118 175.800 0.200 0.000 1.103 98 F CA 1.122 59.186 58.000 0.106 0.000 1.248 98 F CB -0.235 38.824 39.000 0.098 0.000 0.999 98 F HN -0.170 nan 8.300 nan 0.000 0.475 99 M N -0.258 119.398 119.600 0.092 0.000 2.149 99 M HA -0.176 4.307 4.480 0.005 0.000 0.261 99 M C 2.218 178.563 176.300 0.076 0.000 1.064 99 M CA 1.447 56.734 55.300 -0.022 0.000 1.102 99 M CB -1.821 30.780 32.600 0.002 0.000 1.369 99 M HN 0.079 nan 8.290 nan 0.000 0.408 100 S N -0.292 115.467 115.700 0.098 0.000 2.507 100 S HA -0.082 4.392 4.470 0.005 0.000 0.235 100 S C 2.031 176.671 174.600 0.066 0.000 0.988 100 S CA 0.527 58.794 58.200 0.111 0.000 0.944 100 S CB -0.476 62.786 63.200 0.104 0.000 0.762 100 S HN 0.495 nan 8.310 nan 0.000 0.526 101 C N 0.866 120.153 119.300 -0.021 0.000 2.448 101 C HA 0.164 4.627 4.460 0.005 0.000 0.280 101 C C 0.740 175.543 174.990 -0.312 0.000 1.398 101 C CA -0.486 58.431 59.018 -0.168 0.000 1.774 101 C CB -1.388 26.180 27.740 -0.285 0.000 1.888 101 C HN 0.418 nan 8.230 nan 0.000 0.519 102 F N 3.101 122.776 119.950 -0.459 0.000 2.533 102 F HA 0.189 4.720 4.527 0.006 0.000 0.378 102 F C -1.306 174.237 175.800 -0.429 0.000 1.070 102 F CA -2.107 55.433 58.000 -0.766 0.000 1.172 102 F CB -0.033 38.297 39.000 -1.116 0.000 1.085 102 F HN 0.140 nan 8.300 nan 0.000 0.552 103 P HA -0.051 nan 4.420 nan 0.000 0.235 103 P C 0.303 177.719 177.300 0.194 0.000 1.765 103 P CA 0.087 63.211 63.100 0.039 0.000 1.034 103 P CB -0.360 31.347 31.700 0.013 0.000 1.984 104 W N 1.846 123.314 121.300 0.280 0.000 2.421 104 W HA -0.008 4.655 4.660 0.005 0.000 0.270 104 W C 2.104 178.708 176.519 0.143 0.000 1.233 104 W CA 0.841 58.340 57.345 0.256 0.000 1.226 104 W CB -0.481 29.097 29.460 0.197 0.000 1.121 104 W HN 0.264 nan 8.180 nan 0.000 0.579 105 A N -0.175 122.833 122.820 0.315 0.000 2.345 105 A HA 0.114 4.437 4.320 0.005 0.000 0.225 105 A C 0.452 178.119 177.584 0.139 0.000 1.243 105 A CA -0.141 52.021 52.037 0.207 0.000 0.875 105 A CB -0.462 18.649 19.000 0.185 0.000 0.929 105 A HN 0.012 nan 8.150 nan 0.000 0.502 106 E N 0.572 120.846 120.200 0.123 0.000 2.480 106 E HA 0.040 4.394 4.350 0.005 0.000 0.258 106 E C 0.888 177.524 176.600 0.060 0.000 0.984 106 E CA 0.304 56.750 56.400 0.076 0.000 0.930 106 E CB 0.663 30.398 29.700 0.059 0.000 0.936 106 E HN 0.196 nan 8.360 nan 0.000 0.466 107 K N 3.332 123.762 120.400 0.049 0.000 2.057 107 K HA -0.046 4.277 4.320 0.005 0.000 0.207 107 K C -0.061 176.555 176.600 0.026 0.000 1.049 107 K CA 1.310 57.621 56.287 0.040 0.000 0.931 107 K CB 0.156 32.677 32.500 0.035 0.000 0.714 107 K HN 0.402 nan 8.250 nan 0.000 0.440 108 K N 1.023 121.435 120.400 0.019 0.000 2.267 108 K HA 0.029 4.352 4.320 0.005 0.000 0.282 108 K C 0.331 176.931 176.600 -0.000 0.000 1.078 108 K CA -0.246 56.046 56.287 0.009 0.000 0.903 108 K CB 1.426 33.929 32.500 0.006 0.000 1.111 108 K HN -0.060 nan 8.250 nan 0.000 0.475 109 Q N 2.336 122.131 119.800 -0.007 0.000 2.297 109 Q HA -0.233 4.111 4.340 0.005 0.000 0.208 109 Q C 1.330 177.312 176.000 -0.030 0.000 0.981 109 Q CA 1.710 57.497 55.803 -0.026 0.000 0.876 109 Q CB -0.044 28.679 28.738 -0.025 0.000 0.921 109 Q HN 0.637 nan 8.270 nan 0.000 0.446 110 D N -1.248 119.142 120.400 -0.016 0.000 2.077 110 D HA -0.126 4.517 4.640 0.005 0.000 0.196 110 D C 1.631 177.923 176.300 -0.013 0.000 0.986 110 D CA 1.692 55.684 54.000 -0.014 0.000 0.829 110 D CB 0.098 40.893 40.800 -0.008 0.000 0.983 110 D HN 0.229 nan 8.370 nan 0.000 0.453 111 V N 1.181 121.090 119.914 -0.008 0.000 2.427 111 V HA -0.175 3.948 4.120 0.005 0.000 0.248 111 V C 2.681 178.776 176.094 0.002 0.000 1.051 111 V CA 1.594 63.891 62.300 -0.006 0.000 1.048 111 V CB -0.565 31.256 31.823 -0.004 0.000 0.666 111 V HN 0.223 nan 8.190 nan 0.000 0.456 112 K N 0.040 120.441 120.400 0.001 0.000 2.044 112 K HA -0.273 4.050 4.320 0.005 0.000 0.210 112 K C 2.331 178.940 176.600 0.016 0.000 1.049 112 K CA 1.919 58.215 56.287 0.015 0.000 0.927 112 K CB -0.186 32.289 32.500 -0.041 0.000 0.713 112 K HN 0.333 nan 8.250 nan 0.000 0.443 113 E N 0.735 120.902 120.200 -0.054 0.000 2.077 113 E HA -0.232 4.121 4.350 0.005 0.000 0.193 113 E C 2.014 178.632 176.600 0.029 0.000 0.989 113 E CA 1.421 57.787 56.400 -0.057 0.000 0.800 113 E CB -0.091 29.574 29.700 -0.058 0.000 0.746 113 E HN 0.322 nan 8.360 nan 0.000 0.452 114 Q N 0.180 119.990 119.800 0.016 0.000 2.084 114 Q HA -0.078 4.265 4.340 0.005 0.000 0.202 114 Q C 2.200 178.206 176.000 0.009 0.000 0.978 114 Q CA 1.816 57.626 55.803 0.012 0.000 0.844 114 Q CB -0.273 28.462 28.738 -0.006 0.000 0.898 114 Q HN 0.296 nan 8.270 nan 0.000 0.426 115 M N -1.239 118.366 119.600 0.008 0.000 2.132 115 M HA -0.079 4.404 4.480 0.005 0.000 0.263 115 M C 1.602 177.822 176.300 -0.133 0.000 1.065 115 M CA 1.146 56.404 55.300 -0.070 0.000 1.122 115 M CB -0.283 32.263 32.600 -0.090 0.000 1.365 115 M HN 0.158 nan 8.290 nan 0.000 0.411 116 F N 1.319 121.132 119.950 -0.229 0.000 2.095 116 F HA -0.215 4.315 4.527 0.006 0.000 0.298 116 F C 2.130 177.870 175.800 -0.100 0.000 1.104 116 F CA 1.715 59.588 58.000 -0.212 0.000 1.232 116 F CB -0.853 38.071 39.000 -0.126 0.000 0.987 116 F HN 0.182 nan 8.300 nan 0.000 0.475 117 N N -0.148 118.641 118.700 0.149 0.000 2.166 117 N HA -0.189 4.554 4.740 0.005 0.000 0.186 117 N C 1.760 177.304 175.510 0.056 0.000 1.019 117 N CA 1.305 54.421 53.050 0.109 0.000 0.856 117 N CB -0.350 38.187 38.487 0.084 0.000 0.993 117 N HN 0.230 nan 8.380 nan 0.000 0.426 118 E N 0.677 120.878 120.200 0.001 0.000 2.077 118 E HA -0.032 4.321 4.350 0.005 0.000 0.193 118 E C 1.734 178.341 176.600 0.013 0.000 0.989 118 E CA 0.907 57.305 56.400 -0.004 0.000 0.800 118 E CB -0.268 29.399 29.700 -0.055 0.000 0.746 118 E HN 0.318 nan 8.360 nan 0.000 0.452 119 L N -0.127 121.014 121.223 -0.136 0.000 2.093 119 L HA -0.137 4.206 4.340 0.005 0.000 0.208 119 L C 2.436 179.364 176.870 0.097 0.000 1.085 119 L CA 0.849 55.583 54.840 -0.177 0.000 0.755 119 L CB -0.316 41.188 42.059 -0.926 0.000 0.904 119 L HN 0.217 nan 8.230 nan 0.000 0.435 120 L N -1.295 119.996 121.223 0.113 0.000 2.131 120 L HA -0.108 4.236 4.340 0.005 0.000 0.206 120 L C 2.466 179.424 176.870 0.147 0.000 1.087 120 L CA 1.160 56.136 54.840 0.227 0.000 0.767 120 L CB -0.568 41.641 42.059 0.251 0.000 0.917 120 L HN 0.195 nan 8.230 nan 0.000 0.441 121 T N -1.972 112.650 114.554 0.113 0.000 2.937 121 T HA -0.125 4.229 4.350 0.005 0.000 0.260 121 T C 1.404 176.137 174.700 0.056 0.000 1.051 121 T CA 0.997 63.148 62.100 0.086 0.000 1.141 121 T CB -0.054 68.870 68.868 0.093 0.000 0.879 121 T HN 0.252 nan 8.240 nan 0.000 0.459 122 Y N 1.843 122.096 120.300 -0.078 0.000 2.333 122 Y HA 0.177 4.730 4.550 0.005 0.000 0.287 122 Y C 2.013 177.673 175.900 -0.400 0.000 1.149 122 Y CA 0.747 58.739 58.100 -0.180 0.000 1.193 122 Y CB -0.260 38.175 38.460 -0.042 0.000 1.175 122 Y HN 0.032 nan 8.280 nan 0.000 0.518 123 N N 0.859 119.512 118.700 -0.079 0.000 2.084 123 N HA -0.142 4.601 4.740 0.005 0.000 0.190 123 N C 1.932 177.272 175.510 -0.283 0.000 1.030 123 N CA 1.677 54.668 53.050 -0.098 0.000 0.849 123 N CB -0.687 37.979 38.487 0.298 0.000 1.012 123 N HN 0.490 nan 8.380 nan 0.000 0.423 124 A N 1.408 124.166 122.820 -0.104 0.000 1.873 124 A HA -0.117 4.207 4.320 0.005 0.000 0.218 124 A C -0.107 177.324 177.584 -0.255 0.000 1.193 124 A CA 1.643 53.562 52.037 -0.198 0.000 0.629 124 A CB -1.664 17.431 19.000 0.158 0.000 0.826 124 A HN 0.223 nan 8.150 nan 0.000 0.447 125 P HA -0.155 nan 4.420 nan 0.000 0.216 125 P C 0.962 178.164 177.300 -0.162 0.000 1.150 125 P CA 1.491 64.487 63.100 -0.173 0.000 0.837 125 P CB -0.216 31.366 31.700 -0.197 0.000 0.786 126 H N -1.120 117.814 119.070 -0.226 0.000 2.353 126 H HA -0.069 4.490 4.556 0.005 0.000 0.300 126 H C 1.910 177.093 175.328 -0.242 0.000 1.090 126 H CA 0.955 56.860 56.048 -0.238 0.000 1.327 126 H CB -1.196 28.383 29.762 -0.305 0.000 1.383 126 H HN 0.054 nan 8.280 nan 0.000 0.508 127 L N 0.280 121.377 121.223 -0.211 0.000 2.046 127 L HA -0.129 4.214 4.340 0.005 0.000 0.208 127 L C 2.088 178.792 176.870 -0.277 0.000 1.077 127 L CA 1.356 56.020 54.840 -0.294 0.000 0.747 127 L CB -0.474 41.259 42.059 -0.542 0.000 0.896 127 L HN 0.054 nan 8.230 nan 0.000 0.432 128 M N -1.004 118.429 119.600 -0.278 0.000 2.117 128 M HA -0.205 4.278 4.480 0.005 0.000 0.262 128 M C 2.324 178.285 176.300 -0.564 0.000 1.065 128 M CA 1.648 56.712 55.300 -0.392 0.000 1.114 128 M CB -1.406 30.990 32.600 -0.340 0.000 1.361 128 M HN 0.401 nan 8.290 nan 0.000 0.408 129 Q N 1.006 120.612 119.800 -0.323 0.000 2.079 129 Q HA -0.145 4.198 4.340 0.005 0.000 0.200 129 Q C 1.448 177.365 176.000 -0.138 0.000 0.974 129 Q CA 1.772 57.490 55.803 -0.141 0.000 0.840 129 Q CB -0.261 28.501 28.738 0.039 0.000 0.898 129 Q HN 0.405 nan 8.270 nan 0.000 0.430 130 D N -0.334 119.979 120.400 -0.145 0.000 2.117 130 D HA -0.121 4.522 4.640 0.005 0.000 0.197 130 D C 1.878 178.098 176.300 -0.134 0.000 0.987 130 D CA 1.025 54.955 54.000 -0.117 0.000 0.829 130 D CB -0.111 40.616 40.800 -0.122 0.000 0.961 130 D HN 0.306 nan 8.370 nan 0.000 0.460 131 L N 0.570 121.651 121.223 -0.237 0.000 2.056 131 L HA -0.156 4.188 4.340 0.005 0.000 0.207 131 L C 2.197 178.921 176.870 -0.244 0.000 1.078 131 L CA 0.939 55.602 54.840 -0.295 0.000 0.749 131 L CB -0.265 41.487 42.059 -0.512 0.000 0.901 131 L HN -0.061 nan 8.230 nan 0.000 0.433 132 D N -0.324 119.915 120.400 -0.268 0.000 2.117 132 D HA -0.162 4.481 4.640 0.005 0.000 0.197 132 D C 2.047 178.299 176.300 -0.080 0.000 0.987 132 D CA 1.628 55.528 54.000 -0.167 0.000 0.829 132 D CB 0.115 40.866 40.800 -0.082 0.000 0.961 132 D HN 0.141 nan 8.370 nan 0.000 0.460 133 T N -0.754 113.766 114.554 -0.056 0.000 2.821 133 T HA -0.166 4.188 4.350 0.005 0.000 0.267 133 T C 1.680 176.355 174.700 -0.040 0.000 1.046 133 T CA 1.056 63.133 62.100 -0.038 0.000 1.139 133 T CB -0.549 68.304 68.868 -0.025 0.000 0.871 133 T HN 0.261 nan 8.240 nan 0.000 0.454 134 Y N 1.481 121.694 120.300 -0.144 0.000 2.181 134 Y HA -0.093 4.461 4.550 0.006 0.000 0.288 134 Y C 2.114 177.924 175.900 -0.149 0.000 1.146 134 Y CA 0.955 58.967 58.100 -0.148 0.000 1.164 134 Y CB -0.387 37.971 38.460 -0.169 0.000 0.982 134 Y HN 0.107 nan 8.280 nan 0.000 0.515 135 L N 0.107 121.302 121.223 -0.046 0.000 2.056 135 L HA 0.140 4.483 4.340 0.005 0.000 0.207 135 L C 1.709 178.488 176.870 -0.150 0.000 1.078 135 L CA 1.662 56.435 54.840 -0.112 0.000 0.749 135 L CB -1.176 40.815 42.059 -0.113 0.000 0.901 135 L HN 0.524 nan 8.230 nan 0.000 0.433 136 G N -0.937 107.790 108.800 -0.122 0.000 2.582 136 G HA2 -0.352 3.612 3.960 0.005 0.000 0.288 136 G HA3 -0.352 3.612 3.960 0.005 0.000 0.288 136 G C 0.752 175.597 174.900 -0.092 0.000 1.247 136 G CA 0.061 45.097 45.100 -0.106 0.000 0.972 136 G HN 0.922 nan 8.290 nan 0.000 0.557 137 G N 0.225 108.973 108.800 -0.087 0.000 3.314 137 G HA2 0.426 4.389 3.960 0.005 0.000 0.238 137 G HA3 0.426 4.389 3.960 0.005 0.000 0.238 137 G C 0.815 175.662 174.900 -0.088 0.000 1.184 137 G CA 0.527 45.581 45.100 -0.077 0.000 0.806 137 G HN 0.658 nan 8.290 nan 0.000 0.536 138 R N -0.118 120.321 120.500 -0.101 0.000 2.615 138 R HA 0.220 4.563 4.340 0.005 0.000 0.270 138 R C 0.915 177.132 176.300 -0.138 0.000 1.081 138 R CA -0.327 55.714 56.100 -0.098 0.000 1.154 138 R CB 1.158 31.404 30.300 -0.089 0.000 1.063 138 R HN 0.240 nan 8.270 nan 0.000 0.519 139 E N 0.991 121.090 120.200 -0.169 0.000 2.046 139 E HA -0.083 4.271 4.350 0.005 0.000 0.190 139 E C -0.388 175.847 176.600 -0.609 0.000 0.982 139 E CA 0.980 57.130 56.400 -0.416 0.000 0.800 139 E CB 0.262 29.699 29.700 -0.438 0.000 0.756 139 E HN 0.374 nan 8.360 nan 0.000 0.449 140 W N -0.900 120.400 121.300 -0.000 0.000 2.820 140 W HA 0.362 5.025 4.660 0.005 0.000 0.350 140 W C 0.769 177.278 176.519 -0.017 0.000 1.116 140 W CA -0.828 56.521 57.345 0.007 0.000 1.146 140 W CB 0.559 30.025 29.460 0.010 0.000 1.433 140 W HN -0.153 nan 8.180 nan 0.000 0.561 141 L N 1.061 122.435 121.223 0.252 0.000 2.083 141 L HA -0.054 4.289 4.340 0.005 0.000 0.209 141 L C 0.224 177.186 176.870 0.154 0.000 1.083 141 L CA 1.386 56.323 54.840 0.163 0.000 0.752 141 L CB -0.400 41.735 42.059 0.127 0.000 0.899 141 L HN 0.269 nan 8.230 nan 0.000 0.433 142 I N -1.385 119.264 120.570 0.133 0.000 2.582 142 I HA 0.554 4.727 4.170 0.005 0.000 0.292 142 I C 0.616 176.779 176.117 0.076 0.000 1.066 142 I CA -0.169 61.181 61.300 0.084 0.000 1.053 142 I CB 1.526 39.568 38.000 0.070 0.000 1.241 142 I HN 0.141 nan 8.210 nan 0.000 0.421 143 G N 5.410 114.245 108.800 0.058 0.000 2.601 143 G HA2 -0.222 3.741 3.960 0.005 0.000 0.261 143 G HA3 -0.222 3.741 3.960 0.005 0.000 0.261 143 G C 0.176 175.138 174.900 0.103 0.000 1.289 143 G CA 0.396 45.529 45.100 0.056 0.000 0.920 143 G HN 0.778 nan 8.290 nan 0.000 0.571 144 M N 0.228 119.884 119.600 0.094 0.000 2.484 144 M HA 0.594 5.077 4.480 0.005 0.000 0.307 144 M C 0.529 176.940 176.300 0.184 0.000 1.149 144 M CA -0.205 55.196 55.300 0.168 0.000 0.972 144 M CB -0.385 32.279 32.600 0.106 0.000 1.400 144 M HN 1.554 nan 8.290 nan 0.000 0.508 145 S N -1.619 114.061 115.700 -0.033 0.000 2.607 145 S HA 0.740 5.214 4.470 0.005 0.000 0.273 145 S C -0.576 173.464 174.600 -0.933 0.000 1.148 145 S CA -1.015 56.925 58.200 -0.433 0.000 0.833 145 S CB 1.624 64.687 63.200 -0.229 0.000 1.130 145 S HN 0.177 nan 8.310 nan 0.000 0.470 146 V N 2.552 121.545 119.914 -1.535 0.000 2.763 146 V HA 0.522 4.645 4.120 0.005 0.000 0.306 146 V C 0.358 176.031 176.094 -0.701 0.000 1.059 146 V CA 1.290 62.771 62.300 -1.366 0.000 1.138 146 V CB 0.609 31.603 31.823 -1.383 0.000 0.940 146 V HN 1.349 nan 8.190 nan 0.000 0.489 147 T N 4.287 118.526 114.554 -0.526 0.000 2.864 147 T HA 0.390 4.743 4.350 0.005 0.000 0.289 147 T C 0.666 175.051 174.700 -0.525 0.000 1.082 147 T CA -0.207 61.644 62.100 -0.415 0.000 1.009 147 T CB 1.388 70.111 68.868 -0.242 0.000 1.234 147 T HN 0.891 nan 8.240 nan 0.000 0.526 148 W N 0.291 121.242 121.300 -0.582 0.000 2.721 148 W HA 0.242 4.904 4.660 0.005 0.000 0.245 148 W C 1.347 177.773 176.519 -0.154 0.000 1.276 148 W CA 0.399 57.427 57.345 -0.528 0.000 1.342 148 W CB -1.669 27.592 29.460 -0.332 0.000 1.135 148 W HN 0.802 nan 8.180 nan 0.000 0.654 149 A N 1.582 124.135 122.820 -0.445 0.000 1.929 149 A HA -0.175 4.148 4.320 0.005 0.000 0.216 149 A C 1.857 179.481 177.584 0.067 0.000 1.176 149 A CA 1.736 53.595 52.037 -0.298 0.000 0.628 149 A CB -0.723 18.086 19.000 -0.318 0.000 0.816 149 A HN 0.129 nan 8.150 nan 0.000 0.444 150 D N -0.544 119.916 120.400 0.100 0.000 2.144 150 D HA -0.110 4.533 4.640 0.005 0.000 0.200 150 D C 1.601 178.222 176.300 0.535 0.000 0.978 150 D CA 0.967 55.181 54.000 0.357 0.000 0.833 150 D CB -0.326 40.715 40.800 0.403 0.000 0.961 150 D HN 0.381 nan 8.370 nan 0.000 0.470 151 F N 0.501 120.601 119.950 0.250 0.000 2.102 151 F HA -0.180 4.351 4.527 0.005 0.000 0.298 151 F C 2.383 178.300 175.800 0.196 0.000 1.105 151 F CA 0.339 58.504 58.000 0.275 0.000 1.239 151 F CB -1.349 37.826 39.000 0.291 0.000 0.991 151 F HN 0.006 nan 8.300 nan 0.000 0.474 152 Y N -0.376 120.078 120.300 0.257 0.000 2.293 152 Y HA -0.246 4.307 4.550 0.005 0.000 0.291 152 Y C 2.490 178.465 175.900 0.125 0.000 1.137 152 Y CA 1.132 59.299 58.100 0.111 0.000 1.202 152 Y CB -0.804 37.694 38.460 0.063 0.000 0.990 152 Y HN 0.272 nan 8.280 nan 0.000 0.537 153 W N 0.999 122.353 121.300 0.089 0.000 2.355 153 W HA -0.210 4.453 4.660 0.005 0.000 0.309 153 W C 1.994 178.521 176.519 0.013 0.000 1.206 153 W CA 1.899 59.250 57.345 0.010 0.000 1.284 153 W CB -0.318 29.177 29.460 0.058 0.000 1.145 153 W HN 0.102 nan 8.180 nan 0.000 0.502 154 E N 1.199 121.255 120.200 -0.240 0.000 2.077 154 E HA -0.226 4.127 4.350 0.005 0.000 0.193 154 E C 2.153 178.568 176.600 -0.310 0.000 0.989 154 E CA 1.757 57.950 56.400 -0.344 0.000 0.800 154 E CB -0.629 29.108 29.700 0.062 0.000 0.746 154 E HN 0.434 nan 8.360 nan 0.000 0.452 155 I N 0.217 120.639 120.570 -0.247 0.000 2.179 155 I HA -0.338 3.835 4.170 0.005 0.000 0.242 155 I C 2.731 178.656 176.117 -0.321 0.000 1.088 155 I CA 0.938 62.065 61.300 -0.289 0.000 1.357 155 I CB -0.281 37.514 38.000 -0.340 0.000 1.051 155 I HN 0.207 nan 8.210 nan 0.000 0.409 156 C N 0.418 119.455 119.300 -0.439 0.000 2.446 156 C HA -0.135 4.329 4.460 0.005 0.000 0.277 156 C C 3.310 178.103 174.990 -0.328 0.000 1.275 156 C CA 1.352 60.138 59.018 -0.387 0.000 1.727 156 C CB -1.105 26.393 27.740 -0.403 0.000 2.010 156 C HN 0.646 nan 8.230 nan 0.000 0.486 157 S N 0.235 115.599 115.700 -0.560 0.000 2.382 157 S HA -0.179 4.295 4.470 0.005 0.000 0.228 157 S C 1.574 175.991 174.600 -0.304 0.000 1.027 157 S CA 2.115 59.967 58.200 -0.580 0.000 0.991 157 S CB -1.022 61.413 63.200 -1.276 0.000 0.823 157 S HN 0.607 nan 8.310 nan 0.000 0.469 158 T N 2.247 116.639 114.554 -0.270 0.000 2.684 158 T HA -0.085 4.269 4.350 0.005 0.000 0.267 158 T C 1.954 176.622 174.700 -0.053 0.000 1.036 158 T CA 2.049 64.072 62.100 -0.128 0.000 1.148 158 T CB -0.925 67.890 68.868 -0.087 0.000 0.863 158 T HN 0.597 nan 8.240 nan 0.000 0.436 159 T N 2.134 116.659 114.554 -0.048 0.000 2.857 159 T HA 0.123 4.476 4.350 0.005 0.000 0.266 159 T C 1.975 176.770 174.700 0.159 0.000 1.048 159 T CA 0.671 62.805 62.100 0.057 0.000 1.139 159 T CB -0.322 68.567 68.868 0.034 0.000 0.874 159 T HN 0.245 nan 8.240 nan 0.000 0.455 160 L N 0.520 121.776 121.223 0.054 0.000 2.083 160 L HA 0.001 4.344 4.340 0.005 0.000 0.209 160 L C 2.336 179.315 176.870 0.182 0.000 1.083 160 L CA 0.968 55.877 54.840 0.116 0.000 0.752 160 L CB -0.564 41.538 42.059 0.072 0.000 0.899 160 L HN 0.257 nan 8.230 nan 0.000 0.433 161 L N -0.958 120.317 121.223 0.088 0.000 2.265 161 L HA -0.178 4.166 4.340 0.005 0.000 0.215 161 L C 2.387 179.302 176.870 0.076 0.000 1.117 161 L CA 0.490 55.374 54.840 0.073 0.000 0.782 161 L CB -0.343 41.727 42.059 0.017 0.000 0.914 161 L HN 0.089 nan 8.230 nan 0.000 0.441 162 V N -0.949 119.015 119.914 0.082 0.000 2.427 162 V HA -0.245 3.878 4.120 0.005 0.000 0.248 162 V C 2.001 178.026 176.094 -0.115 0.000 1.051 162 V CA 1.764 64.037 62.300 -0.046 0.000 1.048 162 V CB -0.469 31.277 31.823 -0.127 0.000 0.666 162 V HN 0.274 nan 8.190 nan 0.000 0.456 163 F N -0.085 119.899 119.950 0.057 0.000 2.473 163 F HA 0.214 4.745 4.527 0.006 0.000 0.294 163 F C 1.424 177.276 175.800 0.087 0.000 1.103 163 F CA 0.749 58.801 58.000 0.088 0.000 1.442 163 F CB 0.269 39.344 39.000 0.125 0.000 1.097 163 F HN -0.018 nan 8.300 nan 0.000 0.547 164 K N 0.189 120.740 120.400 0.251 0.000 2.814 164 K HA 0.244 4.567 4.320 0.005 0.000 0.205 164 K C -2.454 174.217 176.600 0.119 0.000 1.093 164 K CA -1.538 54.853 56.287 0.173 0.000 1.035 164 K CB 1.169 33.784 32.500 0.191 0.000 1.220 164 K HN -0.199 nan 8.250 nan 0.000 0.576 165 P HA -0.187 nan 4.420 nan 0.000 0.217 165 P C 0.285 177.622 177.300 0.062 0.000 1.148 165 P CA 1.259 64.394 63.100 0.058 0.000 0.828 165 P CB 0.166 31.888 31.700 0.037 0.000 0.783 166 D N -1.385 119.055 120.400 0.068 0.000 2.325 166 D HA -0.038 4.605 4.640 0.005 0.000 0.225 166 D C 1.574 177.926 176.300 0.085 0.000 1.096 166 D CA -0.160 53.879 54.000 0.065 0.000 0.844 166 D CB -1.038 39.793 40.800 0.052 0.000 0.925 166 D HN 0.017 nan 8.370 nan 0.000 0.513 167 L N -0.022 121.263 121.223 0.104 0.000 2.051 167 L HA -0.113 4.230 4.340 0.005 0.000 0.214 167 L C 1.462 178.441 176.870 0.183 0.000 1.076 167 L CA 1.777 56.696 54.840 0.132 0.000 0.758 167 L CB -0.156 41.983 42.059 0.134 0.000 0.890 167 L HN 0.201 nan 8.230 nan 0.000 0.433 168 L N -1.069 120.259 121.223 0.176 0.000 2.872 168 L HA 0.151 4.494 4.340 0.005 0.000 0.245 168 L C 1.107 178.064 176.870 0.145 0.000 1.211 168 L CA -0.358 54.623 54.840 0.236 0.000 1.013 168 L CB -0.291 41.907 42.059 0.233 0.000 1.326 168 L HN 0.078 nan 8.230 nan 0.000 0.525 169 D N 0.936 121.385 120.400 0.081 0.000 2.182 169 D HA -0.158 4.485 4.640 0.005 0.000 0.201 169 D C 1.269 177.544 176.300 -0.043 0.000 0.986 169 D CA 1.402 55.415 54.000 0.023 0.000 0.847 169 D CB 0.001 40.810 40.800 0.015 0.000 0.942 169 D HN 0.434 nan 8.370 nan 0.000 0.467 170 N N -1.097 117.518 118.700 -0.142 0.000 2.230 170 N HA 0.033 4.776 4.740 0.005 0.000 0.202 170 N C -0.459 174.701 175.510 -0.583 0.000 1.119 170 N CA -0.022 52.816 53.050 -0.353 0.000 0.851 170 N CB 0.382 38.603 38.487 -0.443 0.000 0.990 170 N HN 0.204 nan 8.380 nan 0.000 0.497 171 H N -0.489 118.596 119.070 0.026 0.000 2.380 171 H HA 0.152 4.712 4.556 0.006 0.000 0.231 171 H C -1.816 173.534 175.328 0.037 0.000 1.415 171 H CA -1.530 54.532 56.048 0.022 0.000 1.433 171 H CB 0.957 30.734 29.762 0.026 0.000 1.544 171 H HN 0.093 nan 8.280 nan 0.000 0.503 172 P HA -0.201 nan 4.420 nan 0.000 0.218 172 P C 1.196 178.538 177.300 0.069 0.000 1.148 172 P CA 1.081 64.221 63.100 0.067 0.000 0.822 172 P CB 0.523 32.239 31.700 0.027 0.000 0.784 173 R N -0.477 120.058 120.500 0.058 0.000 2.115 173 R HA 0.032 4.375 4.340 0.005 0.000 0.230 173 R C 2.572 178.896 176.300 0.040 0.000 1.111 173 R CA 0.866 56.980 56.100 0.023 0.000 0.976 173 R CB -0.682 29.613 30.300 -0.008 0.000 0.870 173 R HN 0.277 nan 8.270 nan 0.000 0.445 174 L N 0.068 121.345 121.223 0.090 0.000 2.240 174 L HA -0.085 4.258 4.340 0.005 0.000 0.211 174 L C 2.214 179.291 176.870 0.345 0.000 1.106 174 L CA 0.603 55.537 54.840 0.156 0.000 0.793 174 L CB -0.187 41.957 42.059 0.141 0.000 0.927 174 L HN 0.014 nan 8.230 nan 0.000 0.446 175 V N -0.647 119.408 119.914 0.234 0.000 2.379 175 V HA -0.235 3.888 4.120 0.005 0.000 0.245 175 V C 2.538 178.720 176.094 0.146 0.000 1.044 175 V CA 2.160 64.573 62.300 0.189 0.000 1.036 175 V CB -0.594 31.304 31.823 0.126 0.000 0.664 175 V HN 0.430 nan 8.190 nan 0.000 0.453 176 T N 0.723 115.336 114.554 0.098 0.000 2.720 176 T HA -0.203 4.150 4.350 0.005 0.000 0.268 176 T C 1.907 176.638 174.700 0.052 0.000 1.037 176 T CA 1.886 64.014 62.100 0.047 0.000 1.144 176 T CB -0.360 68.506 68.868 -0.002 0.000 0.864 176 T HN 0.293 nan 8.240 nan 0.000 0.444 177 L N 1.258 122.537 121.223 0.093 0.000 2.046 177 L HA -0.023 4.320 4.340 0.005 0.000 0.208 177 L C 2.411 179.442 176.870 0.268 0.000 1.077 177 L CA 1.700 56.617 54.840 0.129 0.000 0.747 177 L CB -0.520 41.647 42.059 0.179 0.000 0.896 177 L HN 0.079 nan 8.230 nan 0.000 0.432 178 R N -0.369 120.323 120.500 0.320 0.000 2.083 178 R HA -0.167 4.176 4.340 0.005 0.000 0.237 178 R C 2.270 178.667 176.300 0.161 0.000 1.137 178 R CA 1.952 58.181 56.100 0.216 0.000 0.951 178 R CB -0.323 30.043 30.300 0.109 0.000 0.851 178 R HN 0.391 nan 8.270 nan 0.000 0.434 179 K N 0.559 121.034 120.400 0.125 0.000 2.147 179 K HA -0.141 4.182 4.320 0.005 0.000 0.205 179 K C 1.991 178.661 176.600 0.116 0.000 1.049 179 K CA 1.260 57.605 56.287 0.096 0.000 0.936 179 K CB -0.019 32.520 32.500 0.066 0.000 0.722 179 K HN 0.152 nan 8.250 nan 0.000 0.446 180 K N 0.561 121.031 120.400 0.117 0.000 2.097 180 K HA -0.092 4.231 4.320 0.005 0.000 0.206 180 K C 2.071 178.866 176.600 0.324 0.000 1.049 180 K CA 1.085 57.459 56.287 0.145 0.000 0.933 180 K CB -0.038 32.420 32.500 -0.069 0.000 0.717 180 K HN -0.064 nan 8.250 nan 0.000 0.442 181 V N 1.615 121.751 119.914 0.370 0.000 2.358 181 V HA -0.233 3.890 4.120 0.005 0.000 0.246 181 V C 2.064 178.295 176.094 0.228 0.000 1.047 181 V CA 1.641 64.191 62.300 0.416 0.000 1.035 181 V CB -0.433 31.664 31.823 0.456 0.000 0.658 181 V HN 0.330 nan 8.190 nan 0.000 0.452 182 Q N -0.115 119.785 119.800 0.166 0.000 2.291 182 Q HA -0.065 4.278 4.340 0.005 0.000 0.205 182 Q C 2.141 178.189 176.000 0.080 0.000 0.970 182 Q CA 1.426 57.281 55.803 0.087 0.000 0.876 182 Q CB -0.294 28.489 28.738 0.075 0.000 0.935 182 Q HN 0.673 nan 8.270 nan 0.000 0.455 183 A N 0.431 123.324 122.820 0.121 0.000 2.178 183 A HA 0.087 4.410 4.320 0.005 0.000 0.211 183 A C 0.833 178.497 177.584 0.133 0.000 1.157 183 A CA -0.157 51.947 52.037 0.112 0.000 0.780 183 A CB -0.029 19.040 19.000 0.116 0.000 0.828 183 A HN 0.211 nan 8.150 nan 0.000 0.476 184 I N 1.095 121.768 120.570 0.172 0.000 2.581 184 I HA 0.024 4.197 4.170 0.005 0.000 0.285 184 I C -1.381 174.811 176.117 0.125 0.000 1.129 184 I CA -1.389 60.029 61.300 0.197 0.000 1.397 184 I CB 0.873 39.044 38.000 0.285 0.000 1.399 184 I HN 0.091 nan 8.210 nan 0.000 0.537 185 P HA -0.350 nan 4.420 nan 0.000 0.219 185 P C 1.433 178.766 177.300 0.054 0.000 1.159 185 P CA 2.188 65.328 63.100 0.066 0.000 0.944 185 P CB 0.191 31.922 31.700 0.053 0.000 0.792 186 A N -1.327 121.526 122.820 0.055 0.000 1.933 186 A HA -0.163 4.160 4.320 0.005 0.000 0.218 186 A C 2.321 179.934 177.584 0.048 0.000 1.175 186 A CA 2.013 54.079 52.037 0.048 0.000 0.628 186 A CB -1.606 17.406 19.000 0.019 0.000 0.814 186 A HN 0.083 nan 8.150 nan 0.000 0.444 187 V N -0.388 119.530 119.914 0.007 0.000 2.379 187 V HA -0.155 3.968 4.120 0.005 0.000 0.245 187 V C 3.029 179.074 176.094 -0.082 0.000 1.044 187 V CA 1.667 63.872 62.300 -0.158 0.000 1.036 187 V CB -1.210 30.436 31.823 -0.295 0.000 0.664 187 V HN 0.590 nan 8.190 nan 0.000 0.453 188 A N 0.730 123.539 122.820 -0.018 0.000 1.908 188 A HA -0.304 4.019 4.320 0.005 0.000 0.218 188 A C 2.061 179.645 177.584 -0.001 0.000 1.181 188 A CA 2.431 54.464 52.037 -0.007 0.000 0.627 188 A CB -0.885 18.127 19.000 0.020 0.000 0.818 188 A HN 0.627 nan 8.150 nan 0.000 0.445 189 N N -1.173 117.547 118.700 0.034 0.000 2.188 189 N HA -0.183 4.560 4.740 0.005 0.000 0.184 189 N C 1.632 177.191 175.510 0.081 0.000 1.018 189 N CA 1.750 54.830 53.050 0.050 0.000 0.858 189 N CB -0.359 38.171 38.487 0.071 0.000 0.989 189 N HN 0.734 nan 8.380 nan 0.000 0.426 190 W N 0.841 122.097 121.300 -0.072 0.000 2.409 190 W HA -0.058 4.605 4.660 0.005 0.000 0.299 190 W C 1.428 177.915 176.519 -0.053 0.000 1.203 190 W CA 0.673 57.983 57.345 -0.059 0.000 1.298 190 W CB -0.274 29.123 29.460 -0.104 0.000 1.127 190 W HN 0.064 nan 8.180 nan 0.000 0.528 191 I N 1.228 121.648 120.570 -0.251 0.000 2.264 191 I HA -0.337 3.837 4.170 0.005 0.000 0.248 191 I C 2.557 178.508 176.117 -0.277 0.000 1.111 191 I CA 1.665 62.783 61.300 -0.303 0.000 1.382 191 I CB -0.574 37.351 38.000 -0.124 0.000 1.060 191 I HN -0.062 nan 8.210 nan 0.000 0.418 192 K N 0.942 121.230 120.400 -0.187 0.000 2.228 192 K HA -0.051 4.273 4.320 0.005 0.000 0.202 192 K C 2.034 178.529 176.600 -0.176 0.000 1.051 192 K CA 0.876 57.078 56.287 -0.142 0.000 0.960 192 K CB 0.188 32.643 32.500 -0.076 0.000 0.743 192 K HN 0.256 nan 8.250 nan 0.000 0.458 193 R N 0.714 121.073 120.500 -0.234 0.000 2.308 193 R HA 0.064 4.407 4.340 0.005 0.000 0.202 193 R C 0.385 176.462 176.300 -0.371 0.000 0.898 193 R CA -0.182 55.786 56.100 -0.220 0.000 1.046 193 R CB 0.215 30.456 30.300 -0.099 0.000 1.026 193 R HN 0.178 nan 8.270 nan 0.000 0.512 194 R N 2.431 122.493 120.500 -0.731 0.000 2.738 194 R HA 0.182 4.526 4.340 0.005 0.000 0.268 194 R C -2.489 173.586 176.300 -0.374 0.000 1.062 194 R CA -1.476 54.093 56.100 -0.884 0.000 1.158 194 R CB -0.573 28.874 30.300 -1.423 0.000 1.046 194 R HN -0.271 nan 8.270 nan 0.000 0.493 195 P HA -0.028 nan 4.420 nan 0.000 0.268 195 P C -0.937 176.313 177.300 -0.083 0.000 1.204 195 P CA 0.176 63.223 63.100 -0.088 0.000 0.768 195 P CB 0.583 32.279 31.700 -0.007 0.000 0.842 196 Q N 2.220 121.979 119.800 -0.068 0.000 2.337 196 Q HA 0.281 4.624 4.340 0.005 0.000 0.255 196 Q C 0.293 176.274 176.000 -0.032 0.000 0.997 196 Q CA 0.277 56.046 55.803 -0.056 0.000 0.925 196 Q CB 0.455 29.160 28.738 -0.056 0.000 1.212 196 Q HN 0.508 nan 8.270 nan 0.000 0.436 197 T N -1.893 112.649 114.554 -0.021 0.000 2.901 197 T HA 0.388 4.741 4.350 0.005 0.000 0.293 197 T C 0.829 175.520 174.700 -0.015 0.000 1.084 197 T CA -0.951 61.142 62.100 -0.013 0.000 1.008 197 T CB 2.281 71.153 68.868 0.008 0.000 1.170 197 T HN 0.443 nan 8.240 nan 0.000 0.509 198 K N 0.131 120.517 120.400 -0.023 0.000 2.001 198 K HA 0.119 4.443 4.320 0.005 0.000 0.208 198 K C 0.426 177.025 176.600 -0.003 0.000 1.048 198 K CA 0.863 57.131 56.287 -0.031 0.000 0.932 198 K CB -0.168 32.304 32.500 -0.047 0.000 0.715 198 K HN 0.613 nan 8.250 nan 0.000 0.437 199 L N 0.000 121.229 121.223 0.009 0.000 2.949 199 L HA 0.000 4.343 4.340 0.005 0.000 0.249 199 L CA 0.000 54.861 54.840 0.036 0.000 0.813 199 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502